# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1Au-240K
_audit_block_doi                 10.5517/ccdc.csd.cc235klg
_database_code_depnum_ccdc_archive 'CCDC 1941765'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-19 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 Au2 Fe N10, 2(C3 H7 N O), C2 H6 O'
_chemical_formula_sum            'C24 H30 Au2 Fe N12 O3'
_chemical_formula_weight         984.38
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   31.8296(12)
_cell_length_b                   12.8950(5)
_cell_length_c                   16.4738(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.0410(10)
_cell_angle_gamma                90
_cell_volume                     6267.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.634
_shelx_estimated_absorpt_T_min   0.297
_exptl_absorpt_coefficient_mu    9.844
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1241 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.5528.
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    2.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.163
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33434
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.347
_diffrn_reflns_theta_min         2.333
_diffrn_ambient_temperature      240.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5885
_reflns_number_total             7720
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7720
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.081
_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)+(0.0288P)²+46.4333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0849
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C19 = O3-C22
 1.21 with sigma of 0.01
 C19-N11 = C22-N12
 1.4 with sigma of 0.01
 N11-C20 = N11-C21 = N12-C23 = N12-C24
 1.45 with sigma of 0.01
 O1-C17
 1.43 with sigma of 0.02
 C17-C18
 1.54 with sigma of 0.02
 C20-C21
 2.51 with sigma of 0.02
 C23-C24
 2.51 with sigma of 0.02
 C22-C24
 2.47 with sigma of 0.02
 O3-N12
 2.26 with sigma of 0.02
 H1-H20B_$1
 2.41 with sigma of 0.02
 H1-H20A_$1
 2.41 with sigma of 0.02
3. Rigid bond restraints
 O2, N11, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11, C20, N11, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C22, N12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2 \\sim N11 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N11 \\sim C20 \\sim N11 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O1 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O3 \\sim C22 \\sim N12: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O3) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Riding coordinates:
 N9(H9A,H9B)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
5.c Me refined with riding coordinates:
 C24(H24A,H24B,H24C)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C22(H22)
5.e Tetrahedral OH refined with riding coordinates:
 O1(H1)
5.f Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   mixed
_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
Au2 Au 0.05513(2) 0.49663(2) 0.78645(2) 0.03240(8) Uani 1 1 d . . . . .
Au4 Au 0.05061(2) 0.01837(2) 0.26590(2) 0.02521(7) Uani 1 1 d . . . . .
Fe1 Fe 0.05392(2) 0.24979(5) 0.53096(5) 0.01592(15) Uani 1 1 d . . . . .
N2 N 0.05281(16) 0.3570(3) 0.6304(3) 0.0260(10) Uani 1 1 d . . . . .
N4 N 0.05591(16) 0.1455(4) 0.4308(3) 0.0292(11) Uani 1 1 d . . . . .
N5 N 0.12729(15) 0.2281(3) 0.6021(3) 0.0231(10) Uani 1 1 d . . . . .
N6 N 0.28188(17) 0.0660(4) 0.7415(4) 0.0483(16) Uani 1 1 d . . . . .
N7 N 0.32813(18) 0.0646(4) 0.7882(4) 0.0485(16) Uani 1 1 d . . . . .
N8 N 0.30406(15) 0.2251(3) 0.7831(3) 0.0273(11) Uani 1 1 d . . . . .
N9 N 0.30412(16) 0.3321(4) 0.8002(4) 0.0375(13) Uani 1 1 d . . . . .
H9A H 0.2892 0.3687 0.7485 0.045 Uiso 1 1 d R . . . .
H9B H 0.2888 0.3410 0.8363 0.045 Uiso 1 1 d R . . . .
N10 N 0.47994(16) 0.2268(3) 0.9605(3) 0.0243(10) Uani 1 1 d . . . . .
N13 N 0.06350(16) 0.6264(4) 0.9515(3) 0.0288(11) Uani 1 1 d . . . . .
N39 N 0.04357(17) -0.1231(3) 0.1069(3) 0.0282(11) Uani 1 1 d . . . . .
C2 C 0.05317(19) 0.4101(4) 0.6859(4) 0.0281(12) Uani 1 1 d . . . . .
C4 C 0.05563(18) 0.1002(4) 0.3715(4) 0.0257(12) Uani 1 1 d . . . . .
C5 C 0.1452(2) 0.1331(4) 0.6082(4) 0.0335(14) Uani 1 1 d . . . . .
H5 H 0.1257 0.0780 0.5805 0.040 Uiso 1 1 calc R . . . .
C6 C 0.1902(2) 0.1115(4) 0.6525(4) 0.0378(16) Uani 1 1 d . . . . .
H6 H 0.2009 0.0432 0.6550 0.045 Uiso 1 1 calc R . . . .
C7 C 0.22012(19) 0.1911(4) 0.6939(4) 0.0276(12) Uani 1 1 d . . . . .
C8 C 0.2020(2) 0.2896(4) 0.6878(4) 0.0327(14) Uani 1 1 d . . . . .
H8 H 0.2207 0.3461 0.7146 0.039 Uiso 1 1 calc R . . . .
C9 C 0.15612(19) 0.3042(4) 0.6421(4) 0.0304(13) Uani 1 1 d . . . . .
H9 H 0.1445 0.3718 0.6389 0.036 Uiso 1 1 calc R . . . .
C10 C 0.26782(19) 0.1621(4) 0.7384(4) 0.0317(13) Uani 1 1 d . . . . .
C11 C 0.3408(2) 0.1610(4) 0.8119(4) 0.0342(14) Uani 1 1 d . . . . .
C12 C 0.38824(18) 0.1882(4) 0.8632(4) 0.0290(13) Uani 1 1 d . . . . .
C13 C 0.41608(19) 0.1135(4) 0.9164(4) 0.0328(14) Uani 1 1 d . . . . .
H13 H 0.4044 0.0475 0.9202 0.039 Uiso 1 1 calc R . . . .
C14 C 0.4608(2) 0.1354(4) 0.9638(4) 0.0319(14) Uani 1 1 d . . . . .
H14 H 0.4790 0.0834 1.0004 0.038 Uiso 1 1 calc R . . . .
C15 C 0.4532(2) 0.2993(5) 0.9091(4) 0.0363(15) Uani 1 1 d . . . . .
H15 H 0.4659 0.3645 0.9064 0.044 Uiso 1 1 calc R . . . .
C16 C 0.4080(2) 0.2838(5) 0.8595(5) 0.0432(18) Uani 1 1 d . . . . .
H16 H 0.3906 0.3371 0.8236 0.052 Uiso 1 1 calc R . . . .
C25 C 0.06042(19) 0.5798(4) 0.8914(4) 0.0282(13) Uani 1 1 d . . . . .
C75 C 0.04606(18) -0.0686(4) 0.1629(4) 0.0245(12) Uani 1 1 d . . . . .
O2 O 0.2469(5) 0.3239(16) 0.9139(13) 0.267(8) Uani 1 1 d D U . . .
N11 N 0.2083(5) 0.4184(10) 0.9786(8) 0.156(5) Uani 1 1 d D U . . .
C19 C 0.2191(9) 0.3956(18) 0.9072(14) 0.227(10) Uani 1 1 d D U . . .
H19 H 0.2060 0.4329 0.8546 0.272 Uiso 1 1 calc R . . . .
C20 C 0.2347(5) 0.3820(11) 1.0646(8) 0.147(6) Uani 1 1 d D U . . .
H20A H 0.2367 0.4358 1.1070 0.221 Uiso 1 1 calc DGR . . . .
H20B H 0.2650 0.3645 1.0678 0.221 Uiso 1 1 calc DGR . . . .
H20C H 0.2206 0.3209 1.0774 0.221 Uiso 1 1 calc GR . . . .
C21 C 0.1756(7) 0.4970(17) 0.9649(18) 0.301(16) Uani 1 1 d D U . . .
H21A H 0.1669 0.5011 1.0153 0.452 Uiso 1 1 calc GR . . . .
H21B H 0.1491 0.4811 0.9131 0.452 Uiso 1 1 calc GR . . . .
H21C H 0.1882 0.5630 0.9570 0.452 Uiso 1 1 calc GR . . . .
O3 O 0.3370(7) 0.6353(16) 0.6650(15) 0.339(11) Uani 1 1 d D U . . .
N12 N 0.3853(4) 0.6818(7) 0.6053(6) 0.113(4) Uani 1 1 d D U . . .
C22 C 0.3667(5) 0.7001(13) 0.6683(10) 0.148(5) Uani 1 1 d D U . . .
H22 H 0.3755 0.7550 0.7087 0.178 Uiso 1 1 calc R . . . .
C23 C 0.3628(5) 0.6242(9) 0.5198(9) 0.154(7) Uani 1 1 d D . . . .
H23A H 0.3423 0.6705 0.4766 0.230 Uiso 1 1 calc GR . . . .
H23B H 0.3459 0.5657 0.5290 0.230 Uiso 1 1 calc GR . . . .
H23C H 0.3857 0.5993 0.4990 0.230 Uiso 1 1 calc GR . . . .
C24 C 0.4300(5) 0.7253(9) 0.6245(9) 0.153(8) Uani 1 1 d D . . . .
H24A H 0.4401 0.7087 0.5773 0.230 Uiso 1 1 calc R . . . .
H24B H 0.4287 0.8000 0.6301 0.230 Uiso 1 1 calc R . . . .
H24C H 0.4510 0.6963 0.6789 0.230 Uiso 1 1 calc R . . . .
O1 O 0.2992(6) 0.4227(10) 0.6452(9) 0.259(9) Uani 1 1 d D U . . .
H1 H 0.3060 0.4847 0.6557 0.389 Uiso 1 1 calc DR . . . .
C17 C 0.3216(8) 0.3839(14) 0.5990(17) 0.212(10) Uani 1 1 d D U . . .
H17A H 0.3524 0.4126 0.6238 0.254 Uiso 1 1 calc R . . . .
H17B H 0.3075 0.4124 0.5398 0.254 Uiso 1 1 calc R . . . .
C18 C 0.3264(7) 0.2755(13) 0.5894(11) 0.167(7) Uani 1 1 d D U . . .
H18A H 0.2967 0.2448 0.5603 0.250 Uiso 1 1 calc GR . . . .
H18B H 0.3409 0.2442 0.6468 0.250 Uiso 1 1 calc GR . . . .
H18C H 0.3447 0.2636 0.5548 0.250 Uiso 1 1 calc GR . . . .


_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
Au2 Au2 3.2548(5) 2_556 ?
Au2 C2 1.979(6) . ?
Au2 C25 1.987(5) . ?
Au4 Au4 3.0638(4) 2 ?
Au4 C4 1.988(6) . ?
Au4 C75 1.993(6) . ?
Fe1 N2 2.154(5) . ?
Fe1 N4 2.148(5) . ?
Fe1 N5 2.202(5) . ?
Fe1 N10 2.221(5) 8_455 ?
Fe1 N13 2.157(5) 6_565 ?
Fe1 N39 2.157(4) 6_556 ?
N2 C2 1.139(7) . ?
N4 C4 1.137(7) . ?
N5 C5 1.338(7) . ?
N5 C9 1.337(7) . ?
N6 N7 1.382(7) . ?
N6 C10 1.312(8) . ?
N7 C11 1.320(7) . ?
N8 N9 1.409(6) . ?
N8 C10 1.377(7) . ?
N8 C11 1.364(7) . ?
N10 Fe1 2.221(5) 8_556 ?
N10 C14 1.337(7) . ?
N10 C15 1.333(7) . ?
N13 Fe1 2.157(5) 6_566 ?
N13 C25 1.131(7) . ?
N39 Fe1 2.157(4) 6 ?
N39 C75 1.139(7) . ?
C5 C6 1.373(8) . ?
C6 C7 1.391(8) . ?
C7 C8 1.382(8) . ?
C7 C10 1.466(8) . ?
C8 C9 1.382(8) . ?
C11 C12 1.469(8) . ?
C12 C13 1.378(8) . ?
C12 C16 1.395(8) . ?
C13 C14 1.373(8) . ?
C15 C16 1.377(8) . ?
O2 C19 1.256(9) . ?
N11 C19 1.376(9) . ?
N11 C20 1.429(9) . ?
N11 C21 1.410(9) . ?
O3 C22 1.246(9) . ?
N12 C22 1.395(9) . ?
N12 C23 1.514(9) . ?
N12 C24 1.448(8) . ?
O1 C17 1.320(14) . ?
C17 C18 1.420(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au2 Au2 90.02(16) . 2_556 ?
C2 Au2 C25 176.8(2) . . ?
C25 Au2 Au2 92.80(17) . 2_556 ?
C4 Au4 Au4 83.33(16) . 2 ?
C4 Au4 C75 177.8(2) . . ?
C75 Au4 Au4 96.81(15) . 2 ?
N2 Fe1 N5 89.65(17) . . ?
N2 Fe1 N10 89.60(17) . 8_455 ?
N2 Fe1 N13 91.88(18) . 6_565 ?
N2 Fe1 N39 89.74(18) . 6_556 ?
N4 Fe1 N2 178.65(19) . . ?
N4 Fe1 N5 89.89(17) . . ?
N4 Fe1 N10 90.86(17) . 8_455 ?
N4 Fe1 N13 86.88(19) . 6_565 ?
N4 Fe1 N39 91.51(19) . 6_556 ?
N5 Fe1 N10 179.25(17) . 8_455 ?
N13 Fe1 N5 93.10(18) 6_565 . ?
N13 Fe1 N10 86.90(17) 6_565 8_455 ?
N39 Fe1 N5 87.55(17) 6_556 . ?
N39 Fe1 N10 92.48(18) 6_556 8_455 ?
N39 Fe1 N13 178.26(19) 6_556 6_565 ?
C2 N2 Fe1 176.7(5) . . ?
C4 N4 Fe1 171.9(5) . . ?
C5 N5 Fe1 119.5(4) . . ?
C9 N5 Fe1 124.3(4) . . ?
C9 N5 C5 116.2(5) . . ?
C10 N6 N7 108.1(5) . . ?
C11 N7 N6 107.2(5) . . ?
C10 N8 N9 128.5(5) . . ?
C11 N8 N9 126.0(5) . . ?
C11 N8 C10 105.4(5) . . ?
C14 N10 Fe1 120.5(4) . 8_556 ?
C15 N10 Fe1 122.4(4) . 8_556 ?
C15 N10 C14 116.9(5) . . ?
C25 N13 Fe1 159.9(5) . 6_566 ?
C75 N39 Fe1 163.3(5) . 6 ?
N2 C2 Au2 177.2(5) . . ?
N4 C4 Au4 176.0(5) . . ?
N5 C5 C6 123.7(5) . . ?
C5 C6 C7 119.8(5) . . ?
C6 C7 C10 116.5(5) . . ?
C8 C7 C6 116.9(5) . . ?
C8 C7 C10 126.6(5) . . ?
C9 C8 C7 119.5(5) . . ?
N5 C9 C8 123.9(5) . . ?
N6 C10 N8 109.4(5) . . ?
N6 C10 C7 122.4(5) . . ?
N8 C10 C7 128.3(5) . . ?
N7 C11 N8 109.9(5) . . ?
N7 C11 C12 122.0(5) . . ?
N8 C11 C12 128.1(5) . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 C16 116.9(5) . . ?
C16 C12 C11 124.7(5) . . ?
C14 C13 C12 120.0(5) . . ?
N10 C14 C13 123.3(5) . . ?
N10 C15 C16 123.4(5) . . ?
C15 C16 C12 119.4(5) . . ?
N13 C25 Au2 179.4(5) . . ?
N39 C75 Au4 176.2(5) . . ?
C19 N11 C20 122.3(16) . . ?
C19 N11 C21 115.0(16) . . ?
C21 N11 C20 121.3(14) . . ?
O2 C19 N11 118(2) . . ?
C22 N12 C23 126.2(12) . . ?
C22 N12 C24 115.3(9) . . ?
C24 N12 C23 118.5(10) . . ?
O3 C22 N12 112.3(13) . . ?
O1 C17 C18 122.6(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9A O1 0.93 1.97 2.760(13) 140.7 .
N9 H9B O2 0.91 2.18 3.064(18) 166.2 .
C8 H8 N9 0.94 2.50 3.128(8) 124.1 .
C14 H14 N2 0.94 2.63 3.175(8) 117.4 8_556
C16 H16 N9 0.94 2.63 3.138(8) 114.3 .
C19 H19 N6 0.94 2.46 3.28(2) 145.7 4_556
C20 H20A O1 0.97 2.60 3.21(2) 120.9 6_566
C20 H20B O3 0.97 2.25 3.06(2) 139.7 6_566
C20 H20C O2 0.97 2.11 2.71(2) 118.4 7_557
C23 H23A N9 0.97 2.70 3.438(14) 133.6 6_565
O1 H1 O3 0.83 2.16 2.96(2) 163.3 .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N5 C5 C6 -178.7(5) . . . . ?
Fe1 N5 C9 C8 178.9(5) . . . . ?
Fe1 N10 C14 C13 -174.8(5) 8_556 . . . ?
Fe1 N10 C15 C16 174.8(6) 8_556 . . . ?
N5 C5 C6 C7 -0.4(11) . . . . ?
N6 N7 C11 N8 0.8(8) . . . . ?
N6 N7 C11 C12 179.9(6) . . . . ?
N7 N6 C10 N8 -0.5(8) . . . . ?
N7 N6 C10 C7 -179.7(6) . . . . ?
N7 C11 C12 C13 -26.3(10) . . . . ?
N7 C11 C12 C16 151.1(7) . . . . ?
N8 C11 C12 C13 152.6(7) . . . . ?
N8 C11 C12 C16 -30.0(11) . . . . ?
N9 N8 C10 N6 -176.3(6) . . . . ?
N9 N8 C10 C7 2.9(11) . . . . ?
N9 N8 C11 N7 176.3(6) . . . . ?
N9 N8 C11 C12 -2.8(11) . . . . ?
N10 C15 C16 C12 0.8(11) . . . . ?
C5 N5 C9 C8 0.0(9) . . . . ?
C5 C6 C7 C8 0.3(10) . . . . ?
C5 C6 C7 C10 -178.9(6) . . . . ?
C6 C7 C8 C9 0.0(9) . . . . ?
C6 C7 C10 N6 -1.6(10) . . . . ?
C6 C7 C10 N8 179.3(6) . . . . ?
C7 C8 C9 N5 -0.1(10) . . . . ?
C8 C7 C10 N6 179.3(7) . . . . ?
C8 C7 C10 N8 0.2(11) . . . . ?
C9 N5 C5 C6 0.3(9) . . . . ?
C10 N6 N7 C11 -0.2(9) . . . . ?
C10 N8 C11 N7 -1.1(8) . . . . ?
C10 N8 C11 C12 179.9(7) . . . . ?
C10 C7 C8 C9 179.1(6) . . . . ?
C11 N8 C10 N6 0.9(7) . . . . ?
C11 N8 C10 C7 -179.9(6) . . . . ?
C11 C12 C13 C14 178.6(6) . . . . ?
C11 C12 C16 C15 -178.3(7) . . . . ?
C12 C13 C14 N10 -1.1(10) . . . . ?
C13 C12 C16 C15 -0.9(10) . . . . ?
C14 N10 C15 C16 -0.9(10) . . . . ?
C15 N10 C14 C13 1.0(9) . . . . ?
C16 C12 C13 C14 1.0(10) . . . . ?
C20 N11 C19 O2 15(4) . . . . ?
C21 N11 C19 O2 -178(3) . . . . ?
C23 N12 C22 O3 24(3) . . . . ?
C24 N12 C22 O3 -157.4(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1Au-105K
_database_code_depnum_ccdc_archive 'CCDC 1942557'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Au4 Fe2 N20, 2(C2 H6 O), 4(C3 H7 N O)'
_chemical_formula_sum            'C48 H60 Au4 Fe2 N24 O6'
_chemical_formula_weight         1968.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Fe Au'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.8694(3)
_cell_length_b                   12.7869(3)
_cell_length_c                   17.0710(4)
_cell_angle_alpha                111.9669(19)
_cell_angle_beta                 68.5105(13)
_cell_angle_gamma                90.0188(12)
_cell_volume                     2951.50(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28749
_cell_measurement_temperature    105.00(10)
_cell_measurement_theta_max      30.1450
_cell_measurement_theta_min      3.8330
_shelx_estimated_absorpt_T_max   0.623
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    10.451
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_unetI/netI     0.1363
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49671
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         3.351
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105.00(10)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  35.00   1.00   30.00    --   10.14 -57.00 -30.00   93
  2  ω    -16.00  80.00   1.00   30.00    --   10.14  77.00  90.00   96
  3  ω     12.00  81.00   1.00   30.00    --   10.14  77.00 -60.00   69
  4  ω    -10.00  72.00   1.00   30.00    --   10.14  38.00 -90.00   82
  5  ω    -25.00  49.00   1.00   30.00    --   12.00 -95.00 -63.64   74
  6  ω    -58.00  40.00   1.00   30.00    --   12.00 -72.00-172.32   98
  7  ω    -29.00  48.00   1.00   30.00    --   12.00 -90.00  90.10   77
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0454790662
_diffrn_orient_matrix_UB_12      -0.0008869294
_diffrn_orient_matrix_UB_13      0.0387958560
_diffrn_orient_matrix_UB_21      -0.0192036751
_diffrn_orient_matrix_UB_22      0.0171814285
_diffrn_orient_matrix_UB_23      0.0295446734
_diffrn_orient_matrix_UB_31      -0.0351080446
_diffrn_orient_matrix_UB_32      -0.0171961678
_diffrn_orient_matrix_UB_33      0.0002793061
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9841
_reflns_number_total             15035
_reflns_odcompleteness_completeness 55.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.00
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.817
_refine_diff_density_min         -3.179
_refine_diff_density_rms         0.316
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         15035
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0641
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1552
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H92A,H92B,H92C} of C92, {H20A,H20B,H20C} of C20, {H95A,
  H95B,H95C} of C95, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H90A,H90B,H90C} of C90, {H24A,H24B,H24C} of C24, {H18A,
  H18B,H18C} of C18, {H93A,H93B,H93C} of C93, {H96A,H96B,H96C} of C96, {H21A,
  H21B,H21C} of C21, {H23A,H23B,H23C} of C23
2. Restrained distances
 O1-C17
 1.43 with sigma of 0.01
 O10-C89
 1.43 with sigma of 0.01
 C17-C18 = C89-C90
 1.54 with sigma of 0.01
 O2-C19 = O3-C22 = O11-C91 = O12-C94
 1.21 with sigma of 0.01
 C19-N11 = C22-N12 = C91-N47 = C94-N48
 1.4 with sigma of 0.01
 N11-C20 = N11-C21 = N12-C23 = N12-C24
 1.45 with sigma of 0.01
 N47-C92 = N47-C93 = N48-C95 = N48-C96
 1.45 with sigma of 0.01
 O2-N11 = O11-N47
 2.26 with sigma of 0.02
 C19-C21 = C19-C20 = C91-C92 = C91-C93
 2.47 with sigma of 0.02
 C20-C21 = C92-C93
 2.51 with sigma of 0.02
3. Rigid bond restraints
 O10, C89, C90
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O11 \\sim C91 \\sim N47: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O12 \\sim C94 \\sim N48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O10 \\sim C89 \\sim C90: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O12) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C91) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C22) \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N9) = Uanis(N8)
Uanis(C77) = Uanis(C78)
Uanis(C75) = Uanis(N39)
Uanis(C3) = Uanis(N3)
Uanis(N44) = Uanis(N45)
Uanis(N46) = Uanis(C86)
Uanis(C87) = Uanis(C88)
Uanis(N5) = Uanis(C9)
Uanis(C5) = Uanis(C6)
Uanis(C2) = Uanis(N2)
5.a Riding coordinates:
 N9(H9A,H9B), N45(H45A,H45B), C95(H95A,H95B,H95C), C20(H20A,H20B,H20C),
 C92(H92A,H92B,H92C)
5.b Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C17(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C86(H86), C85(H85), C88(H88), C87(H87), C78(H78), C77(H77), C81(H81), C80(H80),
  C94(H94), C19(H19), C91(H91), C22(H22)
5.d Tetrahedral OH refined with riding coordinates:
 O10(H10), O1(H1)
5.e Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C96(H96A,H96B,H96C), C21(H21A,H21B,H21C), C93(H93A,H93B,
 H93C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_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
Au2 Au 0.21240(3) 0.54809(4) 0.60984(3) 0.02224(12) Uani 1 1 d . . . . .
Au1 Au 0.71180(3) 0.56143(3) 0.60988(3) 0.02182(12) Uani 1 1 d . . . . .
Au3 Au 0.23404(3) 0.03325(3) 0.60063(3) 0.01772(11) Uani 1 1 d . . . . .
Au4 Au 0.73340(3) 0.06770(3) 0.60076(3) 0.01773(11) Uani 1 1 d . . . . .
Fe1 Fe 0.46915(9) 0.30376(11) 0.60749(9) 0.0114(3) Uani 1 1 d . . . . .
Fe2 Fe -0.03096(9) -0.19622(11) 0.60758(9) 0.0109(3) Uani 1 1 d . . . . .
N5 N 0.4009(5) 0.3553(7) 0.7465(6) 0.0151(14) Uani 1 1 d . . . . .
N6 N 0.2627(8) 0.3564(8) 1.0635(6) 0.037(3) Uani 1 1 d . . . . .
N7 N 0.2164(7) 0.4031(8) 1.1579(7) 0.032(2) Uani 1 1 d . . . . .
N8 N 0.2186(7) 0.5381(7) 1.1072(6) 0.0254(16) Uani 1 1 d . . . . .
N9 N 0.2017(7) 0.6475(7) 1.1078(6) 0.0254(16) Uani 1 1 d . . . . .
H9A H 0.251871 0.669363 1.078013 0.030 Uiso 1 1 d R . . . .
H9B H 0.165841 0.640924 1.077533 0.030 Uiso 1 1 d R . . . .
N10 N 0.0371(6) 0.7159(7) 1.4689(6) 0.0177(19) Uani 1 1 d . . . . .
N46 N 0.5363(6) 0.2524(7) 0.4688(6) 0.0201(15) Uani 1 1 d . . . . .
N43 N 0.7143(7) 0.2547(8) 0.1590(6) 0.035(3) Uani 1 1 d . . . . .
N42 N 0.7627(7) 0.2058(8) 0.0639(6) 0.034(3) Uani 1 1 d . . . . .
N44 N 0.7179(7) 0.0696(7) 0.1088(6) 0.0289(17) Uani 1 1 d . . . . .
N45 N 0.7010(7) -0.0378(7) 0.1097(6) 0.0289(17) Uani 1 1 d . . . . .
H45A H 0.751363 -0.087917 0.082797 0.035 Uiso 1 1 d R . . . .
H45B H 0.666732 -0.063057 0.077967 0.035 Uiso 1 1 d R . . . .
N41 N 0.9021(6) -0.1083(7) -0.2530(6) 0.0164(18) Uani 1 1 d . . . . .
N2 N 0.3734(6) 0.4013(7) 0.6069(6) 0.0199(15) Uani 1 1 d . . . . .
N3 N 0.3930(6) 0.1791(7) 0.5919(6) 0.0189(15) Uani 1 1 d . . . . .
N4 N 0.5649(6) 0.2076(7) 0.6073(6) 0.021(2) Uani 1 1 d . . . . .
N1 N 0.5464(6) 0.4246(7) 0.6209(6) 0.0179(19) Uani 1 1 d . . . . .
N38 N 0.8718(6) 0.7043(7) 0.6067(5) 0.0168(19) Uani 1 1 d . . . . .
N39 N 0.8922(6) -0.0874(7) 0.5917(6) 0.0185(14) Uani 1 1 d . . . . .
N16 N 0.0672(6) -0.0991(7) 0.6077(6) 0.0174(19) Uani 1 1 d . . . . .
N13 N 0.0481(6) 0.6967(7) 0.6222(6) 0.0176(19) Uani 1 1 d . . . . .
C5 C 0.3933(7) 0.2789(8) 0.7833(7) 0.0197(16) Uani 1 1 d . . . . .
H5 H 0.419766 0.201711 0.743263 0.024 Uiso 1 1 calc R . . . .
C6 C 0.3495(7) 0.3047(8) 0.8756(7) 0.0197(16) Uani 1 1 d . . . . .
H6 H 0.345757 0.246251 0.897900 0.024 Uiso 1 1 calc R . . . .
C7 C 0.3103(7) 0.4176(9) 0.9367(7) 0.018(2) Uani 1 1 d . . . . .
C8 C 0.3184(7) 0.4980(9) 0.8958(8) 0.025(3) Uani 1 1 d . . . . .
H8 H 0.292050 0.575842 0.933188 0.030 Uiso 1 1 calc R . . . .
C9 C 0.3642(7) 0.4633(8) 0.8029(7) 0.0151(14) Uani 1 1 d . . . . .
H9 H 0.369915 0.518832 0.777411 0.018 Uiso 1 1 calc R . . . .
C10 C 0.2651(8) 0.4396(9) 1.0337(8) 0.027(3) Uani 1 1 d . . . . .
C11 C 0.1899(8) 0.5129(8) 1.1827(8) 0.023(3) Uani 1 1 d . . . . .
C12 C 0.1380(7) 0.5883(8) 1.2800(7) 0.016(2) Uani 1 1 d . . . . .
C13 C 0.0885(8) 0.5369(9) 1.3380(8) 0.027(3) Uani 1 1 d . . . . .
H13 H 0.089147 0.456666 1.313787 0.033 Uiso 1 1 calc R . . . .
C14 C 0.0388(8) 0.6012(9) 1.4300(8) 0.023(2) Uani 1 1 d . . . . .
H14 H 0.004452 0.564358 1.467644 0.028 Uiso 1 1 calc R . . . .
C15 C 0.0834(8) 0.7663(9) 1.4137(8) 0.026(3) Uani 1 1 d . . . . .
H15 H 0.081945 0.846588 1.439805 0.031 Uiso 1 1 calc R . . . .
C16 C 0.1338(8) 0.7064(10) 1.3192(8) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.164732 0.745633 1.282156 0.037 Uiso 1 1 calc R . . . .
C86 C 0.5400(8) 0.3276(9) 0.4302(7) 0.0201(15) Uani 1 1 d . . . . .
H86 H 0.507231 0.402769 0.468297 0.024 Uiso 1 1 calc R . . . .
C85 C 0.5884(8) 0.3012(8) 0.3395(7) 0.023(3) Uani 1 1 d . . . . .
H85 H 0.588626 0.358570 0.316693 0.028 Uiso 1 1 calc R . . . .
C84 C 0.6383(8) 0.1921(9) 0.2782(8) 0.025(3) Uani 1 1 d . . . . .
C88 C 0.6334(8) 0.1138(9) 0.3214(8) 0.0239(18) Uani 1 1 d . . . . .
H88 H 0.665593 0.038017 0.285638 0.029 Uiso 1 1 calc R . . . .
C87 C 0.5826(8) 0.1473(9) 0.4139(8) 0.0239(18) Uani 1 1 d . . . . .
H87 H 0.580493 0.093047 0.439996 0.029 Uiso 1 1 calc R . . . .
C83 C 0.6915(8) 0.1695(8) 0.1824(7) 0.024(3) Uani 1 1 d . . . . .
C82 C 0.7655(8) 0.0941(9) 0.0339(8) 0.026(3) Uani 1 1 d . . . . .
C79 C 0.8095(7) 0.0191(9) -0.0638(8) 0.020(2) Uani 1 1 d . . . . .
C78 C 0.8510(7) 0.0687(8) -0.1252(7) 0.0182(16) Uani 1 1 d . . . . .
H78 H 0.848884 0.149139 -0.102523 0.022 Uiso 1 1 calc R . . . .
C77 C 0.8957(7) 0.0035(8) -0.2190(7) 0.0182(16) Uani 1 1 d . . . . .
H77 H 0.922119 0.040480 -0.259199 0.022 Uiso 1 1 calc R . . . .
C81 C 0.8631(7) -0.1604(8) -0.1951(7) 0.017(2) Uani 1 1 d . . . . .
H81 H 0.868579 -0.241344 -0.220072 0.021 Uiso 1 1 calc R . . . .
C80 C 0.8153(8) -0.0999(9) -0.1004(8) 0.025(3) Uani 1 1 d . . . . .
H80 H 0.787428 -0.138564 -0.061900 0.030 Uiso 1 1 calc R . . . .
C2 C 0.3154(8) 0.4573(9) 0.6078(7) 0.0199(15) Uani 1 1 d . . . . .
C3 C 0.3385(8) 0.1200(8) 0.5944(7) 0.0189(15) Uani 1 1 d . . . . .
C4 C 0.6252(7) 0.1607(8) 0.6085(7) 0.017(2) Uani 1 1 d . . . . .
C1 C 0.6050(7) 0.4758(9) 0.6171(7) 0.021(2) Uani 1 1 d . . . . .
C74 C 0.8167(7) 0.6494(9) 0.6070(6) 0.018(2) Uani 1 1 d . U . . .
C75 C 0.8371(7) -0.0249(9) 0.5941(7) 0.0185(14) Uani 1 1 d . . . . .
C28 C 0.1257(8) -0.0487(9) 0.6094(7) 0.017(2) Uani 1 1 d . . . . .
C25 C 0.1059(8) 0.6421(9) 0.6178(8) 0.026(3) Uani 1 1 d . . . . .
O10 O 0.8757(16) -0.1294(17) 0.0784(16) 0.194(10) Uani 1 1 d D U . . .
H10 H 0.860321 -0.189998 0.083996 0.291 Uiso 1 1 calc R . . . .
O12 O 0.823(2) -0.320(3) 0.175(2) 0.313(16) Uani 1 1 d D U . . .
N48 N 0.8984(10) -0.2997(12) 0.2644(10) 0.070(4) Uani 1 1 d D U . . .
C89 C 0.888(2) -0.0572(19) 0.1571(19) 0.176(12) Uani 1 1 d D U . . .
H89A H 0.936006 -0.097368 0.164768 0.212 Uiso 1 1 calc R . . . .
H89B H 0.830337 -0.041215 0.211548 0.212 Uiso 1 1 calc R . . . .
C90 C 0.9160(16) 0.0560(18) 0.1541(17) 0.129(9) Uani 1 1 d D U . . .
H90A H 0.947199 0.087896 0.195827 0.194 Uiso 1 1 calc GR . . . .
H90B H 0.861185 0.109701 0.173087 0.194 Uiso 1 1 calc GR . . . .
H90C H 0.957561 0.043098 0.091271 0.194 Uiso 1 1 calc GR . . . .
C94 C 0.8293(14) -0.345(2) 0.2347(15) 0.110(7) Uani 1 1 d D U . . .
H94 H 0.790796 -0.391524 0.259408 0.132 Uiso 1 1 calc R . . . .
C95 C 0.9807(13) -0.2568(15) 0.2181(12) 0.130(11) Uani 1 1 d D . . . .
H95A H 0.989809 -0.258350 0.158885 0.156 Uiso 1 1 d R . . . .
H95B H 1.036039 -0.273980 0.224605 0.156 Uiso 1 1 d R . . . .
H95C H 0.964709 -0.176260 0.255235 0.156 Uiso 1 1 d R . . . .
C96 C 0.8807(11) -0.2968(11) 0.3548(10) 0.066(5) Uani 1 1 d D . . . .
H96A H 0.815247 -0.270763 0.393764 0.099 Uiso 1 1 calc GR . . . .
H96B H 0.916574 -0.244119 0.382529 0.099 Uiso 1 1 calc GR . . . .
H96C H 0.898313 -0.373504 0.349211 0.099 Uiso 1 1 calc GR . . . .
O2 O 0.0893(17) 0.579(2) 0.9971(18) 0.231(12) Uani 1 1 d D U . . .
N11 N 0.0181(14) 0.6258(18) 0.9209(15) 0.173(13) Uani 1 1 d D . . . .
C19 C 0.0923(17) 0.626(3) 0.946(2) 0.162(13) Uani 1 1 d D U . . .
H19 H 0.143334 0.660738 0.923621 0.195 Uiso 1 1 calc R . . . .
C20 C -0.0684(17) 0.605(3) 0.977(2) 0.220(17) Uani 1 1 d D U . . .
H20A H -0.073053 0.525668 0.950616 0.264 Uiso 1 1 d R . . . .
H20B H -0.117573 0.648228 0.976386 0.264 Uiso 1 1 d R . . . .
H20C H -0.072653 0.626858 1.038647 0.264 Uiso 1 1 d R . . . .
C21 C 0.024(2) 0.660(4) 0.848(2) 0.27(2) Uani 1 1 d D U . . .
H21A H -0.036684 0.664640 0.845578 0.403 Uiso 1 1 calc GR . . . .
H21B H 0.067814 0.602987 0.789529 0.403 Uiso 1 1 calc GR . . . .
H21C H 0.044122 0.734266 0.859756 0.403 Uiso 1 1 calc GR . . . .
O11 O 0.5839(17) -0.080(2) 0.0042(15) 0.209(10) Uani 1 1 d D U . . .
N47 N 0.5235(11) -0.2096(14) -0.0811(15) 0.153(10) Uani 1 1 d D U . . .
C91 C 0.5961(16) -0.178(2) -0.054(2) 0.175(12) Uani 1 1 d D U . . .
H91 H 0.651908 -0.228312 -0.079455 0.210 Uiso 1 1 calc R . . . .
C92 C 0.4349(14) -0.137(2) -0.024(2) 0.195(14) Uani 1 1 d D U . . .
H92A H 0.386735 -0.181763 -0.028431 0.234 Uiso 1 1 d R . . . .
H92B H 0.429364 -0.077703 -0.043881 0.234 Uiso 1 1 d R . . . .
H92C H 0.428554 -0.104063 0.038839 0.234 Uiso 1 1 d R . . . .
C93 C 0.531(2) -0.322(2) -0.147(2) 0.29(2) Uani 1 1 d D U . . .
H93A H 0.479597 -0.325772 -0.166218 0.430 Uiso 1 1 calc GR . . . .
H93B H 0.529034 -0.376960 -0.118803 0.430 Uiso 1 1 calc GR . . . .
H93C H 0.588890 -0.340857 -0.200254 0.430 Uiso 1 1 calc GR . . . .
O3 O 0.335(3) 0.988(2) 1.173(2) 0.34(2) Uani 1 1 d D U . . .
N12 N 0.3971(8) 1.0652(11) 1.2637(10) 0.063(4) Uani 1 1 d D . . . .
C22 C 0.3272(14) 1.079(2) 1.2349(16) 0.104(7) Uani 1 1 d D U . . .
H22 H 0.283755 1.145839 1.258340 0.125 Uiso 1 1 calc R . . . .
C23 C 0.4796(12) 0.9757(14) 1.2158(13) 0.133(11) Uani 1 1 d D . . . .
H23A H 0.464118 0.902528 1.182905 0.199 Uiso 1 1 calc GR . . . .
H23B H 0.500882 0.968660 1.261052 0.199 Uiso 1 1 calc GR . . . .
H23C H 0.528339 0.996989 1.171954 0.199 Uiso 1 1 calc GR . . . .
C24 C 0.3791(11) 1.1505(12) 1.3545(11) 0.072(6) Uani 1 1 d D . . . .
H24A H 0.406451 1.217672 1.349430 0.109 Uiso 1 1 calc GR . . . .
H24B H 0.405996 1.119154 1.385981 0.109 Uiso 1 1 calc GR . . . .
H24C H 0.312749 1.172698 1.389731 0.109 Uiso 1 1 calc GR . . . .
O1 O 0.3634(16) 0.7177(19) 1.092(2) 0.242(14) Uani 1 1 d D . . . .
H1 H 0.359782 0.785459 1.096396 0.364 Uiso 1 1 calc R . . . .
C17 C 0.414(2) 0.704(2) 1.140(2) 0.154(12) Uani 1 1 d D . . . .
H17A H 0.390597 0.769053 1.201077 0.184 Uiso 1 1 calc R . . . .
H17B H 0.478254 0.710929 1.107250 0.184 Uiso 1 1 calc R . . . .
C18 C 0.4167(12) 0.5953(17) 1.1571(12) 0.081(6) Uani 1 1 d D . . . .
H18A H 0.469919 0.539618 1.107783 0.121 Uiso 1 1 calc GR . . . .
H18B H 0.360422 0.563172 1.158071 0.121 Uiso 1 1 calc GR . . . .
H18C H 0.421375 0.613255 1.216284 0.121 Uiso 1 1 calc GR . . . .


_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
Au2 Au1 3.2004(6) 2_666 ?
Au2 C2 1.987(11) . ?
Au2 C25 2.008(12) . ?
Au1 C1 2.008(11) . ?
Au1 C74 2.005(11) . ?
Au3 Au4 3.0219(5) 2_656 ?
Au3 C3 1.986(11) . ?
Au3 C28 2.001(11) . ?
Au4 C4 2.023(11) . ?
Au4 C75 1.972(11) . ?
Fe1 N5 2.047(8) . ?
Fe1 N46 2.040(9) . ?
Fe1 N2 1.972(9) . ?
Fe1 N3 1.997(9) . ?
Fe1 N4 1.954(9) . ?
Fe1 N1 1.970(9) . ?
Fe2 N10 2.042(9) 1_544 ?
Fe2 N41 2.050(9) 1_456 ?
Fe2 N38 2.001(9) 1_445 ?
Fe2 N39 2.006(9) 1_455 ?
Fe2 N16 1.992(9) . ?
Fe2 N13 2.000(9) 1_545 ?
N5 C5 1.329(12) . ?
N5 C9 1.330(12) . ?
N6 N7 1.381(13) . ?
N6 C10 1.336(14) . ?
N7 C11 1.325(13) . ?
N8 N9 1.420(11) . ?
N8 C10 1.357(14) . ?
N8 C11 1.361(14) . ?
N10 C14 1.360(13) . ?
N10 C15 1.339(14) . ?
N46 C86 1.343(13) . ?
N46 C87 1.334(13) . ?
N43 N42 1.395(13) . ?
N43 C83 1.303(13) . ?
N42 C82 1.319(14) . ?
N44 N45 1.405(12) . ?
N44 C83 1.341(13) . ?
N44 C82 1.376(14) . ?
N41 C77 1.314(12) . ?
N41 C81 1.360(13) . ?
N2 C2 1.158(13) . ?
N3 C3 1.149(13) . ?
N4 C4 1.140(13) . ?
N1 C1 1.134(13) . ?
N38 C74 1.120(13) . ?
N39 C75 1.164(13) . ?
N16 C28 1.132(13) . ?
N13 C25 1.115(13) . ?
C5 C6 1.373(14) . ?
C6 C7 1.399(14) . ?
C7 C8 1.426(14) . ?
C7 C10 1.454(15) . ?
C8 C9 1.368(15) . ?
C11 C12 1.472(14) . ?
C12 C13 1.395(14) . ?
C12 C16 1.394(15) . ?
C13 C14 1.375(15) . ?
C15 C16 1.400(15) . ?
C86 C85 1.357(15) . ?
C85 C84 1.403(14) . ?
C84 C88 1.436(14) . ?
C84 C83 1.451(15) . ?
C88 C87 1.374(15) . ?
C82 C79 1.463(15) . ?
C79 C78 1.388(14) . ?
C79 C80 1.401(14) . ?
C78 C77 1.390(14) . ?
C81 C80 1.398(15) . ?
O10 C89 1.401(10) . ?
O12 C94 1.213(10) . ?
N48 C94 1.408(10) . ?
N48 C95 1.482(10) . ?
N48 C96 1.449(9) . ?
C89 C90 1.528(10) . ?
O2 C19 1.224(10) . ?
N11 C19 1.390(9) . ?
N11 C20 1.448(9) . ?
N11 C21 1.433(9) . ?
O11 C91 1.226(10) . ?
N47 C91 1.398(9) . ?
N47 C92 1.450(9) . ?
N47 C93 1.428(9) . ?
O3 C22 1.215(10) . ?
N12 C22 1.404(9) . ?
N12 C23 1.486(9) . ?
N12 C24 1.444(9) . ?
O1 C17 1.401(10) . ?
C17 C18 1.522(10) . ?

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
C2 Au2 Au1 91.7(3) . 2_666 ?
C2 Au2 C25 177.6(4) . . ?
C25 Au2 Au1 90.8(3) . 2_666 ?
C1 Au1 Au2 90.5(3) . 2_666 ?
C74 Au1 Au2 91.3(3) . 2_666 ?
C74 Au1 C1 178.2(4) . . ?
C3 Au3 Au4 99.0(3) . 2_656 ?
C3 Au3 C28 177.9(4) . . ?
C28 Au3 Au4 81.7(3) . 2_656 ?
C4 Au4 Au3 81.5(3) . 2_656 ?
C75 Au4 Au3 98.7(3) . 2_656 ?
C75 Au4 C4 178.8(4) . . ?
N46 Fe1 N5 179.6(3) . . ?
N2 Fe1 N5 89.7(3) . . ?
N2 Fe1 N46 89.9(3) . . ?
N2 Fe1 N3 88.2(3) . . ?
N3 Fe1 N5 87.7(3) . . ?
N3 Fe1 N46 92.0(3) . . ?
N4 Fe1 N5 90.7(3) . . ?
N4 Fe1 N46 89.7(4) . . ?
N4 Fe1 N2 179.5(4) . . ?
N4 Fe1 N3 92.1(3) . . ?
N4 Fe1 N1 87.1(4) . . ?
N1 Fe1 N5 93.1(3) . . ?
N1 Fe1 N46 87.1(3) . . ?
N1 Fe1 N2 92.5(3) . . ?
N1 Fe1 N3 178.9(4) . . ?
N10 Fe2 N41 179.3(3) 1_544 1_456 ?
N38 Fe2 N10 90.1(3) 1_445 1_544 ?
N38 Fe2 N41 90.4(3) 1_445 1_456 ?
N38 Fe2 N39 87.8(3) 1_445 1_455 ?
N39 Fe2 N10 92.4(3) 1_455 1_544 ?
N39 Fe2 N41 88.2(3) 1_455 1_456 ?
N16 Fe2 N10 89.5(3) . 1_544 ?
N16 Fe2 N41 90.1(3) . 1_456 ?
N16 Fe2 N38 179.2(3) . 1_445 ?
N16 Fe2 N39 92.9(3) . 1_455 ?
N16 Fe2 N13 85.9(3) . 1_545 ?
N13 Fe2 N10 87.1(3) 1_545 1_544 ?
N13 Fe2 N41 92.4(3) 1_545 1_456 ?
N13 Fe2 N38 93.4(3) 1_545 1_445 ?
N13 Fe2 N39 178.7(3) 1_545 1_455 ?
C5 N5 Fe1 119.4(7) . . ?
C5 N5 C9 117.9(9) . . ?
C9 N5 Fe1 122.7(7) . . ?
C10 N6 N7 108.4(9) . . ?
C11 N7 N6 106.7(9) . . ?
C10 N8 N9 128.0(9) . . ?
C10 N8 C11 106.8(9) . . ?
C11 N8 N9 125.2(9) . . ?
C14 N10 Fe2 119.9(7) . 1_566 ?
C15 N10 Fe2 122.4(7) . 1_566 ?
C15 N10 C14 117.6(9) . . ?
C86 N46 Fe1 120.0(7) . . ?
C87 N46 Fe1 122.5(7) . . ?
C87 N46 C86 117.3(10) . . ?
C83 N43 N42 105.5(9) . . ?
C82 N42 N43 109.0(9) . . ?
C83 N44 N45 126.1(9) . . ?
C83 N44 C82 106.2(9) . . ?
C82 N44 N45 127.7(9) . . ?
C77 N41 Fe2 118.1(7) . 1_654 ?
C77 N41 C81 119.0(9) . . ?
C81 N41 Fe2 122.9(6) . 1_654 ?
C2 N2 Fe1 178.2(9) . . ?
C3 N3 Fe1 169.4(9) . . ?
C4 N4 Fe1 173.2(9) . . ?
C1 N1 Fe1 166.0(9) . . ?
C74 N38 Fe2 179.3(10) . 1_665 ?
C75 N39 Fe2 169.6(8) . 1_655 ?
C28 N16 Fe2 175.3(8) . . ?
C25 N13 Fe2 166.0(9) . 1_565 ?
N5 C5 C6 124.0(9) . . ?
C5 C6 C7 119.6(9) . . ?
C6 C7 C8 115.5(10) . . ?
C6 C7 C10 117.0(9) . . ?
C8 C7 C10 127.4(10) . . ?
C9 C8 C7 120.1(10) . . ?
N5 C9 C8 122.9(9) . . ?
N6 C10 N8 108.3(10) . . ?
N6 C10 C7 121.6(10) . . ?
N8 C10 C7 130.1(10) . . ?
N7 C11 N8 109.8(9) . . ?
N7 C11 C12 120.6(10) . . ?
N8 C11 C12 129.6(9) . . ?
C13 C12 C11 117.1(9) . . ?
C16 C12 C11 125.7(10) . . ?
C16 C12 C13 117.2(10) . . ?
C14 C13 C12 120.6(10) . . ?
N10 C14 C13 122.3(10) . . ?
N10 C15 C16 123.1(10) . . ?
C12 C16 C15 119.2(10) . . ?
N46 C86 C85 123.1(10) . . ?
C86 C85 C84 122.3(10) . . ?
C85 C84 C88 113.4(10) . . ?
C85 C84 C83 120.1(10) . . ?
C88 C84 C83 126.5(10) . . ?
C87 C88 C84 120.7(10) . . ?
N46 C87 C88 123.2(10) . . ?
N43 C83 N44 111.7(10) . . ?
N43 C83 C84 119.3(9) . . ?
N44 C83 C84 128.9(10) . . ?
N42 C82 N44 107.5(10) . . ?
N42 C82 C79 121.9(10) . . ?
N44 C82 C79 130.5(10) . . ?
C78 C79 C82 117.9(9) . . ?
C78 C79 C80 117.0(10) . . ?
C80 C79 C82 125.1(10) . . ?
C79 C78 C77 121.7(9) . . ?
N41 C77 C78 121.2(10) . . ?
N41 C81 C80 122.7(9) . . ?
C81 C80 C79 118.4(10) . . ?
N2 C2 Au2 177.4(10) . . ?
N3 C3 Au3 173.1(9) . . ?
N4 C4 Au4 175.4(9) . . ?
N1 C1 Au1 177.8(9) . . ?
N38 C74 Au1 175.8(10) . . ?
N39 C75 Au4 173.0(9) . . ?
N16 C28 Au3 175.1(9) . . ?
N13 C25 Au2 178.1(10) . . ?
C94 N48 C95 130.0(16) . . ?
C94 N48 C96 110.7(14) . . ?
C96 N48 C95 119.3(13) . . ?
O10 C89 C90 114(2) . . ?
O12 C94 N48 114(2) . . ?
C19 N11 C20 118.7(12) . . ?
C19 N11 C21 120.5(14) . . ?
C21 N11 C20 120.3(13) . . ?
O2 C19 N11 117.4(16) . . ?
C91 N47 C92 117.2(12) . . ?
C91 N47 C93 120.3(13) . . ?
C93 N47 C92 120.6(13) . . ?
O11 C91 N47 116.5(15) . . ?
C22 N12 C23 129.1(18) . . ?
C22 N12 C24 111.1(14) . . ?
C24 N12 C23 119.7(14) . . ?
O3 C22 N12 105(3) . . ?
O1 C17 C18 120(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A O1 0.88 1.94 2.671(19) 139.0 . yes
N9 H9B O2 0.88 2.10 2.96(3) 164.6 . yes
N45 H45A O10 0.88 2.01 2.79(2) 147.4 . yes
N45 H45B O11 0.88 2.09 2.95(2) 165.3 . yes
C8 H8 N9 0.95 2.57 3.178(14) 122.0 . yes
C14 H14 N38 0.95 2.54 3.005(14) 110.6 1_456 yes
C16 H16 N9 0.95 2.59 3.141(14) 117.3 . yes
C88 H88 N45 0.95 2.62 3.144(14) 115.3 . yes
C80 H80 N45 0.95 2.52 3.146(14) 123.4 . yes
O10 H10 O12 0.84 2.60 3.37(4) 151.8 . yes
C95 H95A O2 0.96 2.64 3.31(3) 126.9 1_644 yes
C95 H95B N9 0.96 2.56 3.28(2) 132.2 1_644 yes
C19 H19 N43 0.95 2.66 3.60(2) 172.7 2_666 yes
C19 H19 N42 0.95 2.27 3.15(2) 155.2 2_666 yes
C20 H20A O2 0.96 1.83 2.55(4) 128.9 2_567 yes
C20 H20B N6 0.96 2.63 3.47(3) 147.0 2_567 yes
C20 H20C O12 0.96 2.15 2.94(4) 138.6 1_466 yes
C91 H91 N6 0.95 2.28 3.12(3) 147.2 2_656 yes
C91 H91 N7 0.95 2.62 3.55(2) 167.4 2_656 yes
C92 H92A N42 0.96 2.64 3.49(3) 147.0 2_655 yes
C92 H92B O11 0.96 1.86 2.68(4) 141.6 2_655 yes
C92 H92C O3 0.96 2.09 2.91(4) 143.4 1_544 yes
C23 H23C N45 0.98 2.52 3.28(2) 134.2 1_566 yes
C23 H23C O11 0.98 2.45 3.16(3) 129.3 1_566 yes
O1 H1 O3 0.84 2.38 3.17(4) 156.1 . yes
C18 H18B N8 0.98 2.67 3.555(18) 149.9 . yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.577
# start Validation Reply Form
_vrf_PLAT112_1Au-105K            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         a        100 %Fit  
RESPONSE: The asymmetric unit contains two crystallographically distinct Fe 
centers with different Fe-N distances. It is consistent with the magnetic data.
;
_vrf_PLAT113_1Au-105K            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/c Check 
RESPONSE: See PLAT112
;
_vrf_PLAT420_1Au-105K            
;
PROBLEM: D-H Without Acceptor       O10      --H10      .     Please Check 
RESPONSE: The O10 atom in the ethanol should have the hydrogen-bonding 
interaction with the O12 atom in the DMF. However, this DMF is disordered, 
which results in the longer distance of H10-O12.
;
# end Validation Reply Form

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

data_1Au-85K
_database_code_depnum_ccdc_archive 'CCDC 1942556'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 Au2 Fe N10, 2(C3 H7 N O), C2 H6 O'
_chemical_formula_sum            'C24 H30 Au2 Fe N12 O3'
_chemical_formula_weight         984.38
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   31.6317(12)
_cell_length_b                   12.7723(5)
_cell_length_c                   15.7074(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.5720(10)
_cell_angle_gamma                90
_cell_volume                     5816.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9354
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.614
_shelx_estimated_absorpt_T_min   0.277
_exptl_absorpt_coefficient_mu    10.607
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.4868.
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    2.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20106
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         2.415
_diffrn_ambient_temperature      84.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5338
_reflns_number_total             6167
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX3 v2016.1-0'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.835
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6167
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.063
_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)+(0.0259P)²+132.0991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0785
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O2-C19 = O3-C22
 1.21 with sigma of 0.01
 C19-N11 = C22-N12
 1.4 with sigma of 0.01
 N11-C20 = N11-C21 = N12-C23 = N12-C24
 1.45 with sigma of 0.01
 O1-C17
 1.43 with sigma of 0.01
 C17-C18
 1.54 with sigma of 0.01
 C20-C21
 2.51 with sigma of 0.02
 C23-C24
 2.51 with sigma of 0.02
 H17B-H23B
 2.41 with sigma of 0.02
 H1-H20B_$4
 2.41 with sigma of 0.02
3. Rigid bond restraints
 O2, C19, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11, C20, N11, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C22, N12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3 \\sim C22 \\sim N12: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O2 \\sim C19 \\sim N11: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N11 \\sim C20 \\sim N11 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O1 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O3) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Riding coordinates:
 N9(H9A,H9B)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C22(H22)
5.d Tetrahedral OH refined with riding coordinates:
 O1(H1)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_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
Au2 Au 0.05486(2) 0.49357(2) 0.78745(2) 0.01277(7) Uani 1 1 d . . . . .
Au4 Au 0.05028(2) 0.01693(2) 0.26591(2) 0.00941(7) Uani 1 1 d . . . . .
Fe1 Fe 0.05368(3) 0.25003(6) 0.53066(5) 0.00586(16) Uani 1 1 d . . . . .
N2 N 0.05379(17) 0.3472(4) 0.6260(3) 0.0097(10) Uani 1 1 d . . . . .
N4 N 0.05401(17) 0.1548(4) 0.4344(3) 0.0097(10) Uani 1 1 d . . . . .
N5 N 0.12201(17) 0.2333(4) 0.5966(3) 0.0086(9) Uani 1 1 d . . . . .
N6 N 0.28121(19) 0.0772(4) 0.7354(4) 0.0243(13) Uani 1 1 d . . . . .
N7 N 0.32812(19) 0.0760(4) 0.7830(4) 0.0232(13) Uani 1 1 d . . . . .
N8 N 0.30428(18) 0.2373(4) 0.7807(4) 0.0142(11) Uani 1 1 d . . . . .
N9 N 0.3040(2) 0.3455(4) 0.7983(5) 0.0257(14) Uani 1 1 d . . . . .
H9A H 0.2891 0.3820 0.7465 0.031 Uiso 1 1 d R . . . .
H9B H 0.2887 0.3543 0.8344 0.031 Uiso 1 1 d R . . . .
N10 N 0.48550(17) 0.2323(4) 0.9637(3) 0.0085(9) Uani 1 1 d . . . . .
N13 N 0.06064(17) 0.6377(4) 0.9532(3) 0.0096(10) Uani 1 1 d . . . . .
N39 N 0.04619(17) -0.1361(4) 0.1065(3) 0.0098(10) Uani 1 1 d . . . . .
C2 C 0.0537(2) 0.4018(5) 0.6842(4) 0.0135(12) Uani 1 1 d . . . . .
C4 C 0.0545(2) 0.1050(4) 0.3739(4) 0.0120(12) Uani 1 1 d . . . . .
C5 C 0.1409(2) 0.1371(5) 0.6050(4) 0.0123(12) Uani 1 1 d . . . . .
H5 H 0.1210 0.0793 0.5786 0.015 Uiso 1 1 calc R . . . .
C6 C 0.1873(2) 0.1186(5) 0.6499(5) 0.0167(13) Uani 1 1 d . . . . .
H6 H 0.1988 0.0493 0.6541 0.020 Uiso 1 1 calc R . . . .
C7 C 0.2178(2) 0.2014(5) 0.6896(4) 0.0136(12) Uani 1 1 d . . . . .
C8 C 0.1987(2) 0.3014(5) 0.6816(4) 0.0152(12) Uani 1 1 d . . . . .
H8 H 0.2178 0.3605 0.7075 0.018 Uiso 1 1 calc R . . . .
C9 C 0.1510(2) 0.3129(4) 0.6348(4) 0.0116(12) Uani 1 1 d . . . . .
H9 H 0.1383 0.3813 0.6299 0.014 Uiso 1 1 calc R . . . .
C10 C 0.2668(2) 0.1747(5) 0.7344(5) 0.0165(13) Uani 1 1 d . . . . .
C11 C 0.3418(2) 0.1736(5) 0.8096(4) 0.0145(12) Uani 1 1 d . . . . .
C12 C 0.3903(2) 0.1998(5) 0.8620(4) 0.0125(12) Uani 1 1 d . . . . .
C13 C 0.4196(2) 0.1188(5) 0.9106(4) 0.0153(13) Uani 1 1 d . . . . .
H13 H 0.4076 0.0506 0.9105 0.018 Uiso 1 1 calc R . . . .
C14 C 0.4659(2) 0.1377(5) 0.9587(4) 0.0135(12) Uani 1 1 d . . . . .
H14 H 0.4851 0.0809 0.9902 0.016 Uiso 1 1 calc R . . . .
C15 C 0.4572(2) 0.3112(5) 0.9186(4) 0.0153(13) Uani 1 1 d . . . . .
H15 H 0.4701 0.3791 0.9221 0.018 Uiso 1 1 calc R . . . .
C16 C 0.4102(2) 0.2984(5) 0.8671(4) 0.0162(13) Uani 1 1 d . . . . .
H16 H 0.3918 0.3564 0.8355 0.019 Uiso 1 1 calc R . . . .
C25 C 0.0589(2) 0.5836(5) 0.8932(4) 0.0132(12) Uani 1 1 d . . . . .
C75 C 0.0470(2) -0.0764(4) 0.1619(4) 0.0111(12) Uani 1 1 d . . . . .
O2 O 0.2500(5) 0.3350(13) 0.9115(11) 0.166(6) Uani 1 1 d D U . . .
N11 N 0.2085(5) 0.4172(11) 0.9754(8) 0.107(4) Uani 1 1 d D U . . .
C19 C 0.2264(7) 0.4119(17) 0.9107(13) 0.158(8) Uani 1 1 d D U . . .
H19 H 0.2209 0.4659 0.8659 0.189 Uiso 1 1 calc R . . . .
C20 C 0.2366(10) 0.366(2) 1.0615(11) 0.255(15) Uani 1 1 d D U . . .
H20A H 0.2391 0.4114 1.1138 0.382 Uiso 1 1 calc GR . . . .
H20B H 0.2674 0.3530 1.0630 0.382 Uiso 1 1 calc DGR . . . .
H20C H 0.2223 0.2996 1.0662 0.382 Uiso 1 1 calc GR . . . .
C21 C 0.1719(7) 0.485(2) 0.9683(18) 0.239(15) Uani 1 1 d D U . . .
H21A H 0.1594 0.4641 1.0136 0.358 Uiso 1 1 calc GR . . . .
H21B H 0.1476 0.4805 0.9055 0.358 Uiso 1 1 calc GR . . . .
H21C H 0.1834 0.5569 0.9808 0.358 Uiso 1 1 calc GR . . . .
O3 O 0.3363(7) 0.6544(18) 0.6669(16) 0.251(10) Uani 1 1 d D U . . .
N12 N 0.3826(3) 0.6824(6) 0.6042(5) 0.059(2) Uani 1 1 d D U . . .
C22 C 0.3665(5) 0.7152(13) 0.6699(9) 0.092(4) Uani 1 1 d D U . . .
H22 H 0.3771 0.7740 0.7099 0.110 Uiso 1 1 calc R . . . .
C23 C 0.3607(5) 0.6129(9) 0.5200(8) 0.109(6) Uani 1 1 d D U . . .
H23A H 0.3646 0.6446 0.4668 0.163 Uiso 1 1 calc GR . . . .
H23B H 0.3278 0.6051 0.5057 0.163 Uiso 1 1 calc DGR . . . .
H23C H 0.3755 0.5440 0.5328 0.163 Uiso 1 1 calc GR . . . .
C24 C 0.4274(4) 0.7238(7) 0.6193(7) 0.060(3) Uani 1 1 d D . . . .
H24A H 0.4474 0.7207 0.6857 0.090 Uiso 1 1 calc GR . . . .
H24B H 0.4243 0.7967 0.5982 0.090 Uiso 1 1 calc GR . . . .
H24C H 0.4410 0.6822 0.5843 0.090 Uiso 1 1 calc GR . . . .
O1 O 0.2918(6) 0.4159(11) 0.6214(12) 0.189(8) Uani 1 1 d D U . . .
H1 H 0.2947 0.4798 0.6354 0.283 Uiso 1 1 calc DR . . . .
C17 C 0.3292(7) 0.3833(12) 0.6039(18) 0.163(9) Uani 1 1 d D U . . .
H17A H 0.3579 0.3955 0.6596 0.196 Uiso 1 1 calc R . . . .
H17B H 0.3309 0.4251 0.5522 0.196 Uiso 1 1 calc DR . . . .
C18 C 0.3256(6) 0.2686(11) 0.5787(10) 0.095(5) Uani 1 1 d D U . . .
H18A H 0.2945 0.2534 0.5326 0.142 Uiso 1 1 calc GR . . . .
H18B H 0.3318 0.2263 0.6344 0.142 Uiso 1 1 calc GR . . . .
H18C H 0.3482 0.2515 0.5526 0.142 Uiso 1 1 calc GR . . . .


_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
Au2 Au2 3.1883(5) 2_556 ?
Au2 C2 1.989(6) . ?
Au2 C25 1.982(6) . ?
Au4 Au4 3.0160(5) 2 ?
Au4 C4 1.995(6) . ?
Au4 C75 1.991(6) . ?
Fe1 N2 1.944(5) . ?
Fe1 N4 1.943(5) . ?
Fe1 N5 2.000(5) . ?
Fe1 N10 1.998(5) 8_455 ?
Fe1 N13 1.950(5) 6_565 ?
Fe1 N39 1.955(5) 6_556 ?
N2 C2 1.151(8) . ?
N4 C4 1.149(8) . ?
N5 C5 1.349(7) . ?
N5 C9 1.340(7) . ?
N6 N7 1.369(8) . ?
N6 C10 1.324(8) . ?
N7 C11 1.331(8) . ?
N8 N9 1.409(7) . ?
N8 C10 1.373(8) . ?
N8 C11 1.358(8) . ?
N9 H9A 0.8919 . ?
N9 H9B 0.8885 . ?
N10 Fe1 1.999(5) 8_556 ?
N10 C14 1.346(8) . ?
N10 C15 1.346(8) . ?
N13 Fe1 1.950(5) 6_566 ?
N13 C25 1.151(8) . ?
N39 Fe1 1.955(5) 6 ?
N39 C75 1.149(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(9) . ?
C6 H6 0.9500 . ?
C6 C7 1.397(8) . ?
C7 C8 1.397(9) . ?
C7 C10 1.465(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(9) . ?
C9 H9 0.9500 . ?
C11 C12 1.460(8) . ?
C12 C13 1.396(8) . ?
C12 C16 1.397(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.374(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(9) . ?
C16 H16 0.9500 . ?
O2 C19 1.231(9) . ?
N11 C19 1.347(9) . ?
N11 C20 1.443(9) . ?
N11 C21 1.412(9) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O3 C22 1.217(9) . ?
N12 C22 1.386(9) . ?
N12 C23 1.512(9) . ?
N12 C24 1.439(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1 H1 0.8400 . ?
O1 C17 1.382(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.510(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au2 Au2 92.09(18) . 2_556 ?
C25 Au2 Au2 90.33(18) . 2_556 ?
C25 Au2 C2 177.5(3) . . ?
C4 Au4 Au4 81.27(17) . 2 ?
C75 Au4 Au4 99.16(17) . 2 ?
C75 Au4 C4 177.5(2) . . ?
N2 Fe1 N5 90.1(2) . . ?
N2 Fe1 N10 90.1(2) . 8_455 ?
N2 Fe1 N13 92.6(2) . 6_565 ?
N2 Fe1 N39 88.2(2) . 6_556 ?
N4 Fe1 N2 179.0(2) . . ?
N4 Fe1 N5 89.7(2) . . ?
N4 Fe1 N10 90.1(2) . 8_455 ?
N4 Fe1 N13 86.4(2) . 6_565 ?
N4 Fe1 N39 92.7(2) . 6_556 ?
N10 Fe1 N5 179.4(2) 8_455 . ?
N13 Fe1 N5 91.9(2) 6_565 . ?
N13 Fe1 N10 87.5(2) 6_565 8_455 ?
N13 Fe1 N39 179.1(2) 6_565 6_556 ?
N39 Fe1 N5 88.5(2) 6_556 . ?
N39 Fe1 N10 92.1(2) 6_556 8_455 ?
C2 N2 Fe1 177.6(5) . . ?
C4 N4 Fe1 174.9(5) . . ?
C5 N5 Fe1 119.5(4) . . ?
C9 N5 Fe1 123.7(4) . . ?
C9 N5 C5 116.9(5) . . ?
C10 N6 N7 108.0(5) . . ?
C11 N7 N6 107.8(5) . . ?
C10 N8 N9 127.1(5) . . ?
C11 N8 N9 126.5(5) . . ?
C11 N8 C10 106.3(5) . . ?
N8 N9 H9A 112.1 . . ?
N8 N9 H9B 107.4 . . ?
H9A N9 H9B 106.8 . . ?
C14 N10 Fe1 120.5(4) . 8_556 ?
C14 N10 C15 116.6(5) . . ?
C15 N10 Fe1 122.8(4) . 8_556 ?
C25 N13 Fe1 166.3(5) . 6_566 ?
C75 N39 Fe1 169.7(5) . 6 ?
N2 C2 Au2 178.4(6) . . ?
N4 C4 Au4 175.7(5) . . ?
N5 C5 H5 118.4 . . ?
N5 C5 C6 123.1(6) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(6) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C10 116.6(5) . . ?
C8 C7 C6 117.1(6) . . ?
C8 C7 C10 126.4(6) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.7(6) . . ?
C9 C8 H8 120.6 . . ?
N5 C9 C8 123.8(5) . . ?
N5 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N6 C10 N8 108.8(5) . . ?
N6 C10 C7 121.2(6) . . ?
N8 C10 C7 130.0(6) . . ?
N7 C11 N8 109.0(5) . . ?
N7 C11 C12 121.9(5) . . ?
N8 C11 C12 129.1(5) . . ?
C13 C12 C11 117.2(5) . . ?
C13 C12 C16 116.8(5) . . ?
C16 C12 C11 126.0(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
N10 C14 C13 123.8(6) . . ?
N10 C14 H14 118.1 . . ?
C13 C14 H14 118.1 . . ?
N10 C15 H15 118.3 . . ?
N10 C15 C16 123.3(6) . . ?
C16 C15 H15 118.3 . . ?
C12 C16 H16 120.2 . . ?
C15 C16 C12 119.6(6) . . ?
C15 C16 H16 120.2 . . ?
N13 C25 Au2 178.3(6) . . ?
N39 C75 Au4 175.0(5) . . ?
C19 N11 C20 113.4(16) . . ?
C19 N11 C21 123.3(16) . . ?
C21 N11 C20 121.9(14) . . ?
O2 C19 N11 117.9(16) . . ?
O2 C19 H19 121.1 . . ?
N11 C19 H19 121.1 . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 H21A 109.5 . . ?
N11 C21 H21B 109.5 . . ?
N11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 N12 C23 130.7(11) . . ?
C22 N12 C24 113.4(9) . . ?
C24 N12 C23 115.9(8) . . ?
O3 C22 N12 107.2(15) . . ?
O3 C22 H22 126.4 . . ?
N12 C22 H22 126.4 . . ?
N12 C23 H23A 109.5 . . ?
N12 C23 H23B 109.5 . . ?
N12 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 O1 H1 109.5 . . ?
O1 C17 H17A 109.4 . . ?
O1 C17 H17B 109.4 . . ?
O1 C17 C18 111.3(14) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9A O1 0.89 2.05 2.796(14) 140.8 .
N9 H9B O2 0.89 2.05 2.921(17) 165.4 .
C8 H8 N9 0.95 2.53 3.145(9) 122.6 .
C16 H16 N9 0.95 2.60 3.149(8) 116.9 .
C19 H19 N6 0.95 2.11 3.055(17) 170.7 4_556
C19 H19 N7 0.95 2.64 3.525(17) 155.7 4_556
C20 H20A N6 0.98 2.70 3.53(2) 143.1 7_557
C20 H20B O3 0.98 2.14 2.93(3) 136.6 6_566
C20 H20C O2 0.98 1.90 2.61(3) 127.4 7_557
C23 H23A N9 0.98 2.58 3.261(14) 126.9 6_565
C23 H23B O2 0.98 2.43 3.29(2) 146.3 6_565
O1 H1 O3 0.84 2.54 3.31(3) 153.9 .

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1Au-168K
_database_code_depnum_ccdc_archive 'CCDC 1942564'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H40 Au8 Fe4 N40, 4(C2 H6 O), 8(C3 H7 N O)'
_chemical_formula_sum            'C96 H120 Au8 Fe4 N48 O12'
_chemical_formula_weight         3937.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Fe Au'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   31.0145(8)
_cell_length_b                   12.8404(3)
_cell_length_c                   17.0864(4)
_cell_angle_alpha                68.053(2)
_cell_angle_beta                 79.568(2)
_cell_angle_gamma                78.083(3)
_cell_volume                     6134.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29404
_cell_measurement_temperature    168.00(10)
_cell_measurement_theta_max      29.7660
_cell_measurement_theta_min      3.8400
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.299
_exptl_absorpt_coefficient_mu    10.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            108522
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.540
_diffrn_reflns_theta_min         3.293
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      168.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00  35.00   1.00   30.00    --   10.14 -57.00 -30.00   93
  2  ω    -16.00  80.00   1.00   30.00    --   10.14  77.00  90.00   96
  3  ω     12.00  81.00   1.00   30.00    --   10.14  77.00 -60.00   69
  4  ω    -10.00  72.00   1.00   30.00    --   10.14  38.00 -90.00   82
  5  ω    -25.00  49.00   1.00   30.00    --   12.00 -95.00 -63.64   74
  6  ω    -58.00  40.00   1.00   30.00    --   12.00 -72.00-172.32   98
  7  ω    -29.00  48.00   1.00   30.00    --   12.00 -90.00  90.10   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0451334576
_diffrn_orient_matrix_UB_12      -0.0011379844
_diffrn_orient_matrix_UB_13      0.0385588215
_diffrn_orient_matrix_UB_21      -0.0192907964
_diffrn_orient_matrix_UB_22      0.0164911942
_diffrn_orient_matrix_UB_23      0.0292182237
_diffrn_orient_matrix_UB_31      -0.0349546585
_diffrn_orient_matrix_UB_32      -0.0167430615
_diffrn_orient_matrix_UB_33      0.0003418187
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19656
_reflns_number_total             32037
_reflns_odcompleteness_completeness 85.17
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.47
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         6.387
_refine_diff_density_min         -11.087
_refine_diff_density_rms         0.356
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1437
_refine_ls_number_reflns         32037
_refine_ls_number_restraints     362
_refine_ls_R_factor_all          0.1549
_refine_ls_R_factor_gt           0.1028
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+477.2192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2071
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H71A,H71B,H71C} of C71, {H68A,H68B,H68C} of C68, {H47A,
  H47B,H47C} of C47, {H23A,H23B,H23C} of C23, All C(H,H) groups, All N(H,H)
  groups
 At 1.5 times of:
  All O(H) groups, {H18A,H18B,H18C} of C18, {H20A,H20B,H20C} of C20, {H95A,
  H95B,H95C} of C95, {H96A,H96B,H96C} of C96, {H90A,H90B,H90C} of C90, {H69A,
  H69B,H69C} of C69, {H72A,H72B,H72C} of C72, {H66A,H66B,H66C} of C66, {H93A,
  H93B,H93C} of C93, {H92A,H92B,H92C} of C92, {H48A,H48B,H48C} of C48, {H42A,
  H42B,H42C} of C42, {H44A,H44B,H44C} of C44, {H24A,H24B,H24C} of C24, {H45C,
  H45D,H45E} of C45, {H21C,H21D,H21E} of C21
2. Restrained distances
 O1-C17
 1.43 with sigma of 0.01
 O10-C89
 1.43 with sigma of 0.01
 O4-C41
 1.43 with sigma of 0.01
 O7-C65
 1.43 with sigma of 0.01
 C17-C18 = C89-C90 = C41-C42 = C65-C66
 1.54 with sigma of 0.01
 C19-N11 = C22-N12 = C91-N47 = C94-N48 = C43-N23 = C46-N24 = C67-N35 = C70-N36
 1.4 with sigma of 0.01
 N36-C72 = N36-C71 = N23-C44 = N23-C45 = N24-C48 = N24-C47
 1.45 with sigma of 0.01
 N11-C20 = N11-C21 = N12-C23 = N12-C24
 1.45 with sigma of 0.01
 N47-C92 = N47-C93 = N48-C95 = N48-C96
 1.45 with sigma of 0.01
 N23-C44 = N23-C45 = N24-C47 = N24-C48
 1.45 with sigma of 0.01
 N35-C68 = N35-C69 = N36-C71 = N36-C72
 1.45 with sigma of 0.01
 O2-C19 = O3-C22 = O11-C91 = O12-C94 = O5-C43 = O6-C46 = O8-C67 = O9-C70
 1.21 with sigma of 0.01
 C43-C44 = C43-C45 = C46-C47 = C46-C48 = C91-C92 = C91-C93
 2.47 with sigma of 0.02
 C70-C71 = C70-C72 = C19-C20 = C19-C21 = C67-C68 = C67-C69 = C22-C23 = C22-C24
 2.47 with sigma of 0.02
 C44-C45 = C47-C48 = C92-C93 = C71-C72 = C20-C21 = C68-C69 = C23-C24 = C94-C96
 2.51 with sigma of 0.02
 O5-N23 = O6-N24 = O11-N47 = O9-N36 = O2-N11 = O8-N35 = O3-N12
 2.26 with sigma of 0.02
 H40-H41B = H95A-H89A
 2.2 with sigma of 0.04
3. Rigid bond restraints
 O6, C46
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C43, N23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C45, N23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8, C67, N35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C19, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C22, N12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11, C91
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O9 \\sim C70: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O3 \\sim C22 \\sim N12: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O4 \\sim C41: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O2 \\sim C19 \\sim N11: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O8 \\sim C67 \\sim N35: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O5 \\sim C43 \\sim N23: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O7 \\sim C65: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O11 \\sim C91: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O3) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(O6)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(O12) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C93)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N38) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C69) \\sim Ueq,
Uanis(N29) \\sim Ueq, Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(N46) = Uanis(C86)
Uanis(C88) = Uanis(C84)
Uanis(C74) = Uanis(N38)
Uanis(C1) = Uanis(N1)
Uanis(C4) = Uanis(N4)
Uanis(C49) = Uanis(N25)
Uanis(C50) = Uanis(N26)
Uanis(N39) = Uanis(C75)
Uanis(C84) = Uanis(C85)
Uanis(C88) = Uanis(C87)
Uanis(Fe2) = Uanis(Fe4)
Uanis(C76) = Uanis(N40)
Uanis(C26) = Uanis(N14)
Uanis(N32) = Uanis(N33)
Uanis(N29) = Uanis(C57)
5.a Riding coordinates:
 N9(H9A,H9B), N21(H21A,H21B), N33(H33A,H33B), N45(H45A,H45B), C20(H20A,H20B,
 H20C), C23(H23A,H23B,H23C), C41(H41A,H41B), C47(H47A,H47B,H47C), C68(H68A,H68B,
 H68C), C71(H71A,H71B,H71C), C89(H89A,H89B), C95(H95A,H95B,H95C)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C65(H65A,H65B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39), C40(H40),
  C53(H53), C54(H54), C56(H56), C57(H57), C61(H61), C62(H62), C63(H63),
 C64(H64), C77(H77), C78(H78), C80(H80), C81(H81), C85(H85), C86(H86), C87(H87),
  C88(H88), C19(H19), C22(H22), C43(H43), C46(H46), C67(H67), C70(H70),
 C91(H91), C94(H94)
5.d Tetrahedral OH refined with riding coordinates:
 O1(H1), O4(H4), O7(H7), O10(H10)
5.e Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C21(H21C,H21D,H21E), C24(H24A,H24B,H24C), C42(H42A,H42B,
 H42C), C44(H44A,H44B,H44C), C45(H45C,H45D,H45E), C48(H48A,H48B,H48C), C66(H66A,
 H66B,H66C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C), C90(H90A,H90B,H90C),
 C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.14598(2) 0.94127(6) 0.46601(5) 0.02146(15) Uani 1 1 d . . . . .
Au2 Au 0.39501(3) 0.94789(7) 0.21593(5) 0.03519(19) Uani 1 1 d . . . . .
Au3 Au 0.38567(3) 1.46758(7) 0.21730(5) 0.0349(2) Uani 1 1 d . . . . .
Au4 Au 1.13455(2) -0.57075(5) -0.53251(5) 0.01881(14) Uani 1 1 d . . . . .
Au5 Au 0.64080(3) 0.94077(7) -0.03321(6) 0.0403(2) Uani 1 1 d . . . . .
Au6 Au 0.63219(3) 0.43285(7) -0.03185(5) 0.03272(19) Uani 1 1 d . . . . .
Au7 Au 0.89176(2) -0.04869(6) -0.28230(5) 0.02657(17) Uani 1 1 d . . . . .
Au8 Au 0.88097(2) 0.46642(5) -0.28096(4) 0.01555(13) Uani 1 1 d . . . . .
Fe1 Fe 0.26769(7) 1.19605(18) 0.34210(14) 0.0132(5) Uani 1 1 d . . . . .
Fe2 Fe 0.51592(8) 0.6959(2) 0.09178(17) 0.0172(3) Uani 1 1 d . . . . .
Fe3 Fe 0.76353(7) 0.19686(18) -0.15754(15) 0.0143(5) Uani 1 1 d . . . . .
Fe4 Fe 1.01532(8) -0.3044(2) -0.40725(17) 0.0172(3) Uani 1 1 d . . . . .
N1 N 0.2275(4) 1.0662(14) 0.3994(9) 0.022(2) Uani 1 1 d . . . . .
N2 N 0.3160(6) 1.0932(15) 0.2899(11) 0.033(4) Uani 1 1 d . U . . .
N3 N 0.3057(5) 1.3292(13) 0.2856(11) 0.029(4) Uani 1 1 d . . . . .
N4 N 0.2188(4) 1.2939(13) 0.3926(10) 0.024(3) Uani 1 1 d . . . . .
N5 N 0.3017(5) 1.1436(14) 0.4518(10) 0.024(3) Uani 1 1 d . . . . .
N6 N 0.3703(8) 1.1502(16) 0.6944(14) 0.052(6) Uani 1 1 d . . . . .
N7 N 0.3941(8) 1.1037(16) 0.7625(15) 0.055(6) Uani 1 1 d . . . . .
N8 N 0.3921(6) 0.9642(13) 0.7190(10) 0.027(3) Uani 1 1 d . . . . .
N9 N 0.3979(7) 0.8611(15) 0.7081(12) 0.041(5) Uani 1 1 d . . . . .
H9A H 0.372243 0.839641 0.704694 0.049 Uiso 1 1 d R . . . .
H9B H 0.415493 0.867301 0.659394 0.049 Uiso 1 1 d R . . . .
N10 N 0.4821(6) 0.7882(13) 0.9838(11) 0.032(4) Uani 1 1 d . . . . .
N13 N 0.4773(6) 0.8055(15) 0.1490(11) 0.034(4) Uani 1 1 d . . . . .
N14 N 0.5628(6) 0.8002(13) 0.0415(10) 0.033(3) Uani 1 1 d . . . . .
N15 N 0.5524(7) 0.5855(16) 0.0349(12) 0.043(5) Uani 1 1 d . . . . .
N16 N 0.4669(7) 0.5962(14) 0.1426(13) 0.041(5) Uani 1 1 d . . . . .
N17 N 0.5505(6) 0.6028(14) 0.2016(10) 0.027(4) Uani 1 1 d . . . . .
N18 N 0.6203(8) 0.2859(16) 0.4451(15) 0.051(6) Uani 1 1 d . . . . .
N19 N 0.6425(7) 0.2405(14) 0.5122(14) 0.046(5) Uani 1 1 d . . . . .
N20 N 0.6412(6) 0.4248(13) 0.4675(11) 0.027(4) Uani 1 1 d . . . . .
N21 N 0.6498(7) 0.5322(13) 0.4602(13) 0.039(5) Uani 1 1 d . . . . .
H21A H 0.624262 0.582832 0.457334 0.047 Uiso 1 1 d R . . . .
H21B H 0.667493 0.557552 0.411594 0.047 Uiso 1 1 d R . . . .
N22 N 0.7303(5) 0.2475(13) 0.7337(10) 0.025(3) Uani 1 1 d . . . . .
N25 N 0.7250(7) 0.0679(13) -0.1013(12) 0.040(4) Uani 1 1 d . . . . .
N26 N 0.8120(5) 0.0949(12) -0.2071(10) 0.024(3) Uani 1 1 d . . . . .
N27 N 0.8024(5) 0.3275(14) -0.2144(10) 0.025(3) Uani 1 1 d . . . . .
N28 N 0.7146(6) 0.2987(14) -0.1049(11) 0.029(4) Uani 1 1 d . . . . .
N29 N 0.7988(4) 0.1448(12) -0.0504(10) 0.021(2) Uani 1 1 d . U . . .
N30 N 0.8691(6) 0.1506(15) 0.1929(12) 0.036(4) Uani 1 1 d . . . . .
N31 N 0.8921(6) 0.1055(14) 0.2647(11) 0.032(4) Uani 1 1 d . . . . .
N32 N 0.8897(5) -0.0269(13) 0.2146(11) 0.028(3) Uani 1 1 d . . . . .
N33 N 0.8999(5) -0.1385(13) 0.2071(11) 0.028(3) Uani 1 1 d . . . . .
H33A H 0.874409 -0.159973 0.202697 0.034 Uiso 1 1 d R . . . .
H33B H 0.918050 -0.132513 0.158947 0.034 Uiso 1 1 d R . . . .
N34 N 0.9799(4) -0.2081(12) 0.4796(10) 0.019(3) Uani 1 1 d . . . . .
N37 N 0.9749(5) -0.1876(13) -0.3494(11) 0.024(3) Uani 1 1 d . . . . .
N38 N 0.0668(4) 0.8048(13) 0.5396(10) 0.023(2) Uani 1 1 d . U . . .
N39 N 1.0551(4) -0.4215(12) -0.4663(10) 0.018(2) Uani 1 1 d . . . . .
N40 N 0.9645(4) 0.5888(12) -0.3537(9) 0.018(2) Uani 1 1 d . . . . .
N41 N 0.0510(4) 1.6026(12) -0.2971(10) 0.020(3) Uani 1 1 d . . . . .
N42 N 0.1208(6) 1.2854(16) -0.0561(12) 0.039(5) Uani 1 1 d . . . . .
N43 N 0.1448(6) 1.2368(16) 0.0147(13) 0.041(5) Uani 1 1 d . . . . .
N44 N 0.1419(5) 1.4209(14) -0.0320(12) 0.031(4) Uani 1 1 d . . . . .
N45 N 0.1498(6) 1.5293(14) -0.0405(11) 0.036(4) Uani 1 1 d . . . . .
H45A H 0.124217 1.579693 -0.043443 0.044 Uiso 1 1 d R . . . .
H45B H 0.167247 1.553533 -0.089413 0.044 Uiso 1 1 d R . . . .
N46 N 0.2323(5) 1.2456(12) 0.2318(10) 0.022(2) Uani 1 1 d . . . . .
C1 C 0.1983(5) 1.0213(17) 0.4253(11) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.3448(7) 1.034(2) 0.2643(12) 0.034(5) Uani 1 1 d . . . . .
C3 C 0.3332(7) 1.3844(17) 0.2597(13) 0.032(4) Uani 1 1 d . U . . .
C4 C 0.1889(5) 1.3409(16) 0.4227(13) 0.024(3) Uani 1 1 d . . . . .
C5 C 0.3033(7) 1.2239(18) 0.4840(16) 0.038(5) Uani 1 1 d . . . . .
H5 H 0.288936 1.299247 0.458039 0.046 Uiso 1 1 calc R . . . .
C6 C 0.3253(7) 1.1987(16) 0.5542(14) 0.031(4) Uani 1 1 d . . . . .
H6 H 0.326031 1.256507 0.575791 0.037 Uiso 1 1 calc R . . . .
C7 C 0.3469(6) 1.0862(16) 0.5937(14) 0.030(4) Uani 1 1 d . . . . .
C8 C 0.3441(8) 1.0062(16) 0.5594(13) 0.038(5) Uani 1 1 d . . . . .
H8 H 0.357864 0.929692 0.583177 0.046 Uiso 1 1 calc R . . . .
C9 C 0.3207(8) 1.0398(16) 0.4892(14) 0.036(5) Uani 1 1 d . . . . .
H9 H 0.318341 0.983491 0.467208 0.043 Uiso 1 1 calc R . . . .
C10 C 0.3693(7) 1.0671(16) 0.6658(15) 0.034(5) Uani 1 1 d . . . . .
C11 C 0.4063(9) 0.9967(18) 0.7773(15) 0.043(6) Uani 1 1 d . . . . .
C12 C 0.4324(8) 0.9188(17) 0.8469(14) 0.037(5) Uani 1 1 d . . . . .
C13 C 0.4578(8) 0.9678(17) 0.8752(15) 0.041(6) Uani 1 1 d . . . . .
H13 H 0.458970 1.046972 0.849622 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4830(9) 0.8991(19) 0.9442(14) 0.043(6) Uani 1 1 d . . . . .
H14 H 0.501273 0.934283 0.962734 0.052 Uiso 1 1 calc R . . . .
C15 C 0.4575(8) 0.7394(19) 0.9541(15) 0.039(5) Uani 1 1 d . U . . .
H15 H 0.457512 0.659801 0.979742 0.046 Uiso 1 1 calc R . . . .
C16 C 0.4311(9) 0.8021(18) 0.885(2) 0.056(8) Uani 1 1 d . . . . .
H16 H 0.413455 0.765623 0.866757 0.067 Uiso 1 1 calc R . . . .
C25 C 0.4481(6) 0.8575(19) 0.1709(15) 0.037(5) Uani 1 1 d . . . . .
C26 C 0.5907(8) 0.8520(16) 0.0154(12) 0.033(3) Uani 1 1 d . . . . .
C27 C 0.5805(8) 0.5272(19) 0.0137(14) 0.037(5) Uani 1 1 d . . . . .
C28 C 0.4383(7) 0.5487(17) 0.1740(14) 0.033(4) Uani 1 1 d . U . . .
C29 C 0.5531(8) 0.4907(17) 0.2332(13) 0.034(5) Uani 1 1 d . . . . .
H29 H 0.539290 0.454992 0.206801 0.041 Uiso 1 1 calc R . . . .
C30 C 0.5747(6) 0.4244(16) 0.3022(14) 0.029(4) Uani 1 1 d . . . . .
H30 H 0.575295 0.344459 0.323126 0.034 Uiso 1 1 calc R . . . .
C31 C 0.5962(7) 0.4739(17) 0.3428(14) 0.035(5) Uani 1 1 d . . . . .
C32 C 0.5915(7) 0.5956(18) 0.3097(14) 0.033(5) Uani 1 1 d . . . . .
H32 H 0.602898 0.635500 0.336380 0.039 Uiso 1 1 calc R . . . .
C33 C 0.5706(7) 0.6516(17) 0.2400(14) 0.031(5) Uani 1 1 d . . . . .
H33 H 0.569871 0.731615 0.215876 0.037 Uiso 1 1 calc R . . . .
C34 C 0.6190(8) 0.3960(18) 0.4158(15) 0.038(5) Uani 1 1 d . . . . .
C35 C 0.6559(7) 0.3226(15) 0.5278(13) 0.029(4) Uani 1 1 d . . . . .
C36 C 0.6803(7) 0.3023(15) 0.5979(13) 0.031(4) Uani 1 1 d . . . . .
C37 C 0.7072(7) 0.1968(17) 0.6276(14) 0.033(4) Uani 1 1 d . U . . .
H37 H 0.709038 0.142042 0.601554 0.039 Uiso 1 1 calc R . . . .
C38 C 0.7302(7) 0.1734(17) 0.6925(15) 0.035(5) Uani 1 1 d . . . . .
H38 H 0.747732 0.100607 0.711773 0.042 Uiso 1 1 calc R . . . .
C39 C 0.7057(8) 0.3503(19) 0.7016(16) 0.043(6) Uani 1 1 d . . . . .
H39 H 0.705491 0.405070 0.726760 0.051 Uiso 1 1 calc R . . . .
C40 C 0.6807(9) 0.382(2) 0.6350(18) 0.052(6) Uani 1 1 d . U . . .
H40 H 0.664233 0.455676 0.615006 0.063 Uiso 1 1 calc DR . . . .
C49 C 0.6946(9) 0.0214(16) -0.0776(15) 0.040(4) Uani 1 1 d . . . . .
C50 C 0.8405(6) 0.0417(15) -0.2346(12) 0.024(3) Uani 1 1 d . . . . .
C51 C 0.8299(5) 0.3808(15) -0.2379(12) 0.023(4) Uani 1 1 d . . . . .
C52 C 0.6839(8) 0.3470(17) -0.0764(13) 0.036(5) Uani 1 1 d . . . . .
C53 C 0.8035(6) 0.2228(14) -0.0176(13) 0.024(4) Uani 1 1 d . . . . .
H53 H 0.790944 0.299589 -0.044521 0.029 Uiso 1 1 calc R . . . .
C54 C 0.8254(7) 0.1974(17) 0.0530(14) 0.031(4) Uani 1 1 d . . . . .
H54 H 0.826690 0.254948 0.074446 0.037 Uiso 1 1 calc R . . . .
C55 C 0.8452(6) 0.0878(16) 0.0911(13) 0.027(4) Uani 1 1 d . . . . .
C56 C 0.8422(5) 0.0086(17) 0.0578(14) 0.027(4) Uani 1 1 d . . . . .
H56 H 0.856063 -0.067657 0.081958 0.032 Uiso 1 1 calc R . . . .
C57 C 0.8191(5) 0.0391(14) -0.0105(12) 0.021(2) Uani 1 1 d . U . . .
H57 H 0.817302 -0.018615 -0.031349 0.025 Uiso 1 1 calc R . . . .
C58 C 0.8680(6) 0.0674(15) 0.1666(13) 0.025(4) Uani 1 1 d . . . . .
C59 C 0.9055(6) -0.0053(15) 0.2765(12) 0.024(4) Uani 1 1 d . . . . .
C60 C 0.9303(5) -0.0789(16) 0.3435(13) 0.025(4) Uani 1 1 d . . . . .
C61 C 0.9588(6) -0.0313(17) 0.3756(13) 0.025(4) Uani 1 1 d . . . . .
H61 H 0.961562 0.046855 0.348883 0.031 Uiso 1 1 calc R . . . .
C62 C 0.9811(7) -0.0944(15) 0.4415(13) 0.029(4) Uani 1 1 d . . . . .
H62 H 0.998246 -0.059409 0.462501 0.035 Uiso 1 1 calc R . . . .
C63 C 0.9534(7) -0.2519(17) 0.4508(14) 0.032(5) Uani 1 1 d . . . . .
H63 H 0.951517 -0.330524 0.477949 0.039 Uiso 1 1 calc R . . . .
C64 C 0.9292(8) -0.1925(18) 0.3859(14) 0.038(5) Uani 1 1 d . . . . .
H64 H 0.910978 -0.229980 0.369282 0.046 Uiso 1 1 calc R . . . .
C73 C 0.9442(5) -0.1383(14) -0.3231(11) 0.019(3) Uani 1 1 d . . . . .
C74 C 0.0942(5) 0.8592(16) 0.5130(12) 0.023(2) Uani 1 1 d . U . . .
C75 C 1.0816(5) -0.4801(14) -0.4897(11) 0.018(2) Uani 1 1 d . . . . .
C76 C 0.9339(5) 0.5435(14) -0.3231(11) 0.018(2) Uani 1 1 d . . . . .
C77 C 0.0543(6) 1.4872(15) -0.2629(14) 0.026(4) Uani 1 1 d . . . . .
H77 H 0.040538 1.450483 -0.288695 0.031 Uiso 1 1 calc R . . . .
C78 C 0.0761(6) 1.4207(17) -0.1938(14) 0.031(4) Uani 1 1 d . . . . .
H78 H 0.076689 1.340756 -0.172049 0.037 Uiso 1 1 calc R . . . .
C79 C 0.0971(6) 1.4710(16) -0.1564(12) 0.025(4) Uani 1 1 d . U . . .
C80 C 0.0949(6) 1.5858(17) -0.1889(13) 0.027(4) Uani 1 1 d . . . . .
H80 H 0.109281 1.622716 -0.164408 0.032 Uiso 1 1 calc R . . . .
C81 C 0.0709(6) 1.6507(16) -0.2600(11) 0.024(4) Uani 1 1 d . . . . .
H81 H 0.069169 1.731009 -0.281465 0.029 Uiso 1 1 calc R . . . .
C82 C 0.1191(6) 1.3972(17) -0.0818(13) 0.028(4) Uani 1 1 d . . . . .
C83 C 0.1561(6) 1.3209(19) 0.0281(15) 0.033(5) Uani 1 1 d . . . . .
C84 C 0.1830(6) 1.3033(17) 0.0956(14) 0.031(2) Uani 1 1 d . . . . .
C85 C 0.2091(6) 1.1966(17) 0.1264(14) 0.031(2) Uani 1 1 d . . . . .
H85 H 0.210305 1.141142 0.101394 0.037 Uiso 1 1 calc R . . . .
C86 C 0.2337(6) 1.1723(14) 0.1946(12) 0.022(2) Uani 1 1 d . . . . .
H86 H 0.251765 1.100407 0.214148 0.027 Uiso 1 1 calc R . . . .
C87 C 0.2076(6) 1.3473(17) 0.2034(14) 0.031(2) Uani 1 1 d . . . . .
H87 H 0.207484 1.401317 0.229133 0.037 Uiso 1 1 calc R . . . .
C88 C 0.1820(6) 1.3769(17) 0.1371(14) 0.031(2) Uani 1 1 d . . . . .
H88 H 0.163606 1.448805 0.120448 0.037 Uiso 1 1 calc R . . . .
O1 O 0.3188(17) 0.780(4) 0.761(3) 0.24(3) Uani 1 1 d D U . . .
H1 H 0.322422 0.710686 0.766446 0.353 Uiso 1 1 calc R . . . .
C17 C 0.303(2) 0.792(5) 0.841(3) 0.19(3) Uani 1 1 d D U . . .
H17A H 0.325719 0.745858 0.879344 0.225 Uiso 1 1 calc R . . . .
H17B H 0.276415 0.752447 0.862959 0.225 Uiso 1 1 calc R . . . .
C18 C 0.290(2) 0.904(4) 0.858(3) 0.17(3) Uani 1 1 d D U . . .
H18A H 0.266006 0.951984 0.823638 0.255 Uiso 1 1 calc GR . . . .
H18B H 0.315551 0.943830 0.842362 0.255 Uiso 1 1 calc GR . . . .
H18C H 0.279242 0.888981 0.918232 0.255 Uiso 1 1 calc GR . . . .
O2 O 0.4553(13) 0.928(4) 0.539(2) 0.170(13) Uani 1 1 d D U . . .
N11 N 0.4893(11) 0.874(3) 0.429(2) 0.138(13) Uani 1 1 d D U . . .
C19 C 0.4541(11) 0.876(4) 0.493(3) 0.148(14) Uani 1 1 d D U . . .
H19 H 0.429719 0.837868 0.500272 0.178 Uiso 1 1 calc R . . . .
C20 C 0.5329(10) 0.886(5) 0.441(4) 0.16(3) Uani 1 1 d D . . . .
H20A H 0.535677 0.864438 0.501232 0.239 Uiso 1 1 d R . . . .
H20B H 0.537257 0.965568 0.411192 0.239 Uiso 1 1 d R . . . .
H20C H 0.555277 0.837278 0.416452 0.239 Uiso 1 1 d R . . . .
C21 C 0.485(2) 0.831(7) 0.364(4) 0.39(9) Uani 1 1 d D . . . .
H21C H 0.454900 0.810578 0.373245 0.582 Uiso 1 1 calc GR . . . .
H21D H 0.506858 0.762911 0.367737 0.582 Uiso 1 1 calc GR . . . .
H21E H 0.489228 0.889067 0.308239 0.582 Uiso 1 1 calc GR . . . .
O3 O 0.3376(15) 0.524(3) 0.838(2) 0.200(15) Uani 1 1 d D U . . .
N12 N 0.3024(8) 0.432(2) 0.9643(16) 0.108(10) Uani 1 1 d D U . . .
C22 C 0.3333(14) 0.433(3) 0.893(2) 0.138(13) Uani 1 1 d D U . . .
H22 H 0.350392 0.365013 0.888670 0.165 Uiso 1 1 calc R . . . .
C23 C 0.2638(12) 0.520(3) 0.957(2) 0.15(2) Uani 1 1 d D . . . .
H23A H 0.264916 0.560556 0.993529 0.178 Uiso 1 1 d R . . . .
H23B H 0.237876 0.483766 0.976939 0.178 Uiso 1 1 d R . . . .
H23C H 0.262746 0.571436 0.898939 0.178 Uiso 1 1 d R . . . .
C24 C 0.3124(11) 0.349(3) 1.0461(17) 0.119(19) Uani 1 1 d D . . . .
H24A H 0.294139 0.288447 1.062232 0.179 Uiso 1 1 calc GR . . . .
H24B H 0.305985 0.385207 1.088972 0.179 Uiso 1 1 calc GR . . . .
H24C H 0.343842 0.315869 1.042492 0.179 Uiso 1 1 calc GR . . . .
O4 O 0.5669(16) 0.630(4) 0.525(4) 0.21(2) Uani 1 1 d D U . . .
H4 H 0.571693 0.692674 0.523958 0.322 Uiso 1 1 calc R . . . .
C41 C 0.5613(15) 0.555(4) 0.611(4) 0.26(4) Uani 1 1 d D U . . .
H41A H 0.548121 0.583198 0.658040 0.317 Uiso 1 1 d R . . . .
H41B H 0.593081 0.524498 0.616430 0.317 Uiso 1 1 d DR . . . .
C42 C 0.5437(17) 0.455(4) 0.605(3) 0.13(2) Uani 1 1 d D . . . .
H42A H 0.531655 0.479319 0.550320 0.198 Uiso 1 1 calc GR . . . .
H42B H 0.520255 0.430853 0.651392 0.198 Uiso 1 1 calc GR . . . .
H42C H 0.567965 0.391696 0.608225 0.198 Uiso 1 1 calc GR . . . .
O5 O 0.7053(15) 0.582(4) 0.289(3) 0.208(16) Uani 1 1 d D U . . .
N23 N 0.7387(9) 0.708(3) 0.175(3) 0.167(14) Uani 1 1 d D U . . .
C43 C 0.7023(12) 0.677(4) 0.236(3) 0.198(18) Uani 1 1 d D U . . .
H43 H 0.675723 0.729807 0.235592 0.238 Uiso 1 1 calc R . . . .
C44 C 0.7820(9) 0.640(3) 0.192(4) 0.18(3) Uani 1 1 d D . . . .
H44A H 0.780486 0.588971 0.251378 0.271 Uiso 1 1 calc GR . . . .
H44B H 0.803721 0.691005 0.181978 0.271 Uiso 1 1 calc GR . . . .
H44C H 0.790929 0.596051 0.154455 0.271 Uiso 1 1 calc GR . . . .
C45 C 0.7362(17) 0.821(4) 0.111(4) 0.22(3) Uani 1 1 d D U . . .
H45C H 0.758849 0.820509 0.063355 0.329 Uiso 1 1 calc GR . . . .
H45D H 0.741293 0.874136 0.136218 0.329 Uiso 1 1 calc GR . . . .
H45E H 0.706753 0.843982 0.091741 0.329 Uiso 1 1 calc GR . . . .
O6 O 0.586(2) 0.807(6) 0.588(3) 0.31(3) Uani 1 1 d D U . . .
N24 N 0.5520(8) 0.799(2) 0.7184(17) 0.099(12) Uani 1 1 d D . . . .
C46 C 0.583(2) 0.840(6) 0.648(2) 0.26(3) Uani 1 1 d D U . . .
H46 H 0.600601 0.892410 0.646112 0.313 Uiso 1 1 calc R . . . .
C47 C 0.5127(12) 0.760(4) 0.711(2) 0.14(2) Uani 1 1 d D . . . .
H47A H 0.486099 0.797632 0.733370 0.172 Uiso 1 1 d R . . . .
H47B H 0.513619 0.678762 0.735790 0.172 Uiso 1 1 d R . . . .
H47C H 0.511089 0.780262 0.651621 0.172 Uiso 1 1 d R . . . .
C48 C 0.5603(12) 0.796(3) 0.8001(19) 0.104(15) Uani 1 1 d D . . . .
H48A H 0.591794 0.768814 0.807136 0.156 Uiso 1 1 calc GR . . . .
H48B H 0.542263 0.745159 0.845505 0.156 Uiso 1 1 calc GR . . . .
H48C H 0.552521 0.872900 0.802711 0.156 Uiso 1 1 calc GR . . . .
O7 O 0.8237(10) -0.231(3) 0.294(4) 0.22(2) Uani 1 1 d D U . . .
H7 H 0.828478 -0.300574 0.302441 0.327 Uiso 1 1 calc R . . . .
C65 C 0.7818(14) -0.203(5) 0.339(5) 0.19(3) Uani 1 1 d D U . . .
H65A H 0.774413 -0.267206 0.390941 0.229 Uiso 1 1 calc R . . . .
H65B H 0.757492 -0.178294 0.302131 0.229 Uiso 1 1 calc R . . . .
C66 C 0.7935(13) -0.105(4) 0.357(3) 0.108(15) Uani 1 1 d D . . . .
H66A H 0.782288 -0.112089 0.416286 0.162 Uiso 1 1 calc GR . . . .
H66B H 0.779897 -0.032793 0.318833 0.162 Uiso 1 1 calc GR . . . .
H66C H 0.825795 -0.108549 0.349264 0.162 Uiso 1 1 calc GR . . . .
O8 O 0.9560(14) -0.072(5) 0.033(3) 0.211(17) Uani 1 1 d D U . . .
N35 N 0.9901(10) -0.136(3) -0.073(3) 0.144(13) Uani 1 1 d D U . . .
C67 C 0.9529(11) -0.116(6) -0.017(4) 0.186(18) Uani 1 1 d D U . . .
H67 H 0.925452 -0.136982 -0.018647 0.223 Uiso 1 1 calc R . . . .
C68 C 1.0323(9) -0.110(4) -0.066(3) 0.120(17) Uani 1 1 d D . . . .
H68A H 1.031546 -0.030362 -0.099435 0.144 Uiso 1 1 d R . . . .
H68B H 1.054326 -0.149792 -0.095925 0.144 Uiso 1 1 d R . . . .
H68C H 1.037786 -0.127202 -0.008495 0.144 Uiso 1 1 d R . . . .
C69 C 0.987(2) -0.181(9) -0.137(5) 0.34(6) Uani 1 1 d D U . . .
H69A H 0.955792 -0.164630 -0.148848 0.512 Uiso 1 1 calc GR . . . .
H69B H 0.996171 -0.263379 -0.115707 0.512 Uiso 1 1 calc GR . . . .
H69C H 1.005642 -0.145811 -0.188575 0.512 Uiso 1 1 calc GR . . . .
O9 O 0.833(2) -0.488(5) 0.334(3) 0.32(3) Uani 1 1 d D U . . .
N36 N 0.8035(6) -0.571(2) 0.4697(18) 0.083(10) Uani 1 1 d D . . . .
C70 C 0.8335(13) -0.571(4) 0.398(2) 0.19(2) Uani 1 1 d D U . . .
H70 H 0.854491 -0.637224 0.399492 0.228 Uiso 1 1 calc R . . . .
C71 C 0.7617(9) -0.493(3) 0.461(3) 0.15(2) Uani 1 1 d D . . . .
H71A H 0.758364 -0.453799 0.500298 0.186 Uiso 1 1 d R . . . .
H71B H 0.738124 -0.537739 0.477418 0.186 Uiso 1 1 d R . . . .
H71C H 0.760944 -0.440749 0.403788 0.186 Uiso 1 1 d R . . . .
C72 C 0.8109(10) -0.659(2) 0.5511(19) 0.112(19) Uani 1 1 d D . . . .
H72A H 0.799317 -0.726485 0.555209 0.167 Uiso 1 1 calc GR . . . .
H72B H 0.795602 -0.631776 0.596938 0.167 Uiso 1 1 calc GR . . . .
H72C H 0.842769 -0.678283 0.556256 0.167 Uiso 1 1 calc GR . . . .
O10 O 0.0691(17) 1.645(4) 0.003(3) 0.22(2) Uani 1 1 d D U . . .
H10 H 0.074443 1.704316 0.008039 0.328 Uiso 1 1 calc R . . . .
C89 C 0.0504(17) 1.575(3) 0.084(3) 0.120(16) Uani 1 1 d D U . . .
H89A H 0.022402 1.616488 0.102499 0.144 Uiso 1 1 d DR . . . .
H89B H 0.072692 1.571788 0.119529 0.144 Uiso 1 1 d R . . . .
C90 C 0.0464(12) 1.449(3) 0.112(3) 0.123(18) Uani 1 1 d D . . . .
H90A H 0.076010 1.404673 0.106826 0.185 Uiso 1 1 calc GR . . . .
H90B H 0.027795 1.438296 0.075428 0.185 Uiso 1 1 calc GR . . . .
H90C H 0.033005 1.422397 0.170888 0.185 Uiso 1 1 calc GR . . . .
O11 O 0.2080(18) 1.573(4) -0.211(4) 0.29(3) Uani 1 1 d D U . . .
N47 N 0.2394(8) 1.710(2) -0.318(2) 0.095(10) Uani 1 1 d D . . . .
C91 C 0.2038(14) 1.672(4) -0.258(4) 0.28(4) Uani 1 1 d D U . . .
H91 H 0.176864 1.721512 -0.254413 0.332 Uiso 1 1 calc R . . . .
C92 C 0.2827(9) 1.640(3) -0.313(3) 0.15(2) Uani 1 1 d D . . . .
H92A H 0.284739 1.587219 -0.342931 0.224 Uiso 1 1 calc GR . . . .
H92B H 0.286735 1.597037 -0.253041 0.224 Uiso 1 1 calc GR . . . .
H92C H 0.305797 1.688520 -0.338738 0.224 Uiso 1 1 calc GR . . . .
C93 C 0.2349(17) 1.826(3) -0.378(4) 0.22(3) Uani 1 1 d D U . . .
H93A H 0.253845 1.828887 -0.430997 0.325 Uiso 1 1 calc GR . . . .
H93B H 0.243942 1.875083 -0.353561 0.325 Uiso 1 1 calc GR . . . .
H93C H 0.203935 1.852028 -0.389291 0.325 Uiso 1 1 calc GR . . . .
O12 O 0.083(2) 1.802(5) 0.092(4) 0.24(2) Uani 1 1 d D U . . .
N48 N 0.0536(7) 1.798(2) 0.220(2) 0.089(10) Uani 1 1 d D . . . .
C94 C 0.0836(15) 1.839(5) 0.147(2) 0.146(18) Uani 1 1 d D U . . .
H94 H 0.102528 1.891680 0.142181 0.175 Uiso 1 1 calc R . . . .
C95 C 0.0120(11) 1.766(4) 0.215(4) 0.15(2) Uani 1 1 d D . . . .
H95A H 0.019670 1.712277 0.184240 0.229 Uiso 1 1 d DR . . . .
H95B H -0.007880 1.832487 0.183690 0.229 Uiso 1 1 d R . . . .
H95C H -0.002880 1.728717 0.271660 0.229 Uiso 1 1 d R . . . .
C96 C 0.0625(13) 1.791(2) 0.302(2) 0.13(2) Uani 1 1 d D . . . .
H96A H 0.076945 1.714615 0.332654 0.191 Uiso 1 1 calc GR . . . .
H96B H 0.034570 1.809005 0.335437 0.191 Uiso 1 1 calc GR . . . .
H96C H 0.082114 1.846330 0.294500 0.191 Uiso 1 1 calc GR . . . .


_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 Au7 3.2484(11) 2_665 ?
Au1 C1 1.979(17) . ?
Au1 C74 1.984(16) . ?
Au2 Au5 3.2075(13) 2_675 ?
Au2 C2 1.96(2) . ?
Au2 C25 2.016(18) . ?
Au3 Au6 3.0490(11) 2_675 ?
Au3 C3 2.01(2) . ?
Au3 C28 2.00(2) 1_565 ?
Au4 Au8 3.0467(10) 2_754 ?
Au4 C4 2.027(15) 1_634 ?
Au4 C75 1.999(15) . ?
Au5 C26 1.99(2) . ?
Au5 C49 2.02(2) 1_565 ?
Au6 C27 2.02(2) . ?
Au6 C52 1.95(3) . ?
Au7 C50 2.005(15) . ?
Au7 C73 1.967(15) . ?
Au8 C51 1.988(17) . ?
Au8 C76 1.974(16) . ?
Fe1 N1 2.118(15) . ?
Fe1 N2 2.089(19) . ?
Fe1 N3 2.106(16) . ?
Fe1 N4 2.043(13) . ?
Fe1 N5 2.136(17) . ?
Fe1 N46 2.174(15) . ?
Fe2 N10 2.113(19) 1_554 ?
Fe2 N13 2.068(19) . ?
Fe2 N14 2.035(17) . ?
Fe2 N15 2.05(2) . ?
Fe2 N16 2.050(19) . ?
Fe2 N17 2.150(17) . ?
Fe3 N22 2.110(17) 1_554 ?
Fe3 N25 2.076(18) . ?
Fe3 N26 2.061(13) . ?
Fe3 N27 2.097(16) . ?
Fe3 N28 2.094(19) . ?
Fe3 N29 2.122(15) . ?
Fe4 N34 2.212(15) 1_554 ?
Fe4 N37 2.164(14) . ?
Fe4 N38 2.188(14) 1_644 ?
Fe4 N39 2.172(13) . ?
Fe4 N40 2.154(14) 1_545 ?
Fe4 N41 2.173(15) 1_635 ?
N1 C1 1.11(2) . ?
N2 C2 1.18(3) . ?
N3 C3 1.14(2) . ?
N4 C4 1.15(2) . ?
N5 C5 1.35(2) . ?
N5 C9 1.31(3) . ?
N6 N7 1.37(3) . ?
N6 C10 1.34(3) . ?
N7 C11 1.29(3) . ?
N8 N9 1.38(2) . ?
N8 C10 1.42(3) . ?
N8 C11 1.38(3) . ?
N10 C14 1.33(3) . ?
N10 C15 1.34(3) . ?
N13 C25 1.11(2) . ?
N14 C26 1.12(3) . ?
N15 C27 1.13(3) . ?
N16 C28 1.12(3) . ?
N17 C29 1.33(3) . ?
N17 C33 1.35(2) . ?
N18 N19 1.32(3) . ?
N18 C34 1.31(3) . ?
N19 C35 1.34(2) . ?
N20 N21 1.41(2) . ?
N20 C34 1.40(3) . ?
N20 C35 1.38(3) . ?
N22 C38 1.38(2) . ?
N22 C39 1.35(3) . ?
N25 C49 1.15(3) . ?
N26 C50 1.14(2) . ?
N27 C51 1.13(2) . ?
N28 C52 1.16(3) . ?
N29 C53 1.36(2) . ?
N29 C57 1.35(2) . ?
N30 N31 1.40(2) . ?
N30 C58 1.31(2) . ?
N31 C59 1.34(2) . ?
N32 N33 1.45(2) . ?
N32 C58 1.31(2) . ?
N32 C59 1.38(3) . ?
N34 C62 1.36(2) . ?
N34 C63 1.33(2) . ?
N37 C73 1.15(2) . ?
N38 C74 1.13(2) . ?
N39 C75 1.12(2) . ?
N40 C76 1.16(2) . ?
N41 C77 1.36(2) . ?
N41 C81 1.32(2) . ?
N42 N43 1.41(2) . ?
N42 C82 1.33(3) . ?
N43 C83 1.31(3) . ?
N44 N45 1.41(2) . ?
N44 C82 1.35(2) . ?
N44 C83 1.36(3) . ?
N46 C86 1.31(2) . ?
N46 C87 1.33(2) . ?
C5 C6 1.39(3) . ?
C6 C7 1.42(3) . ?
C7 C8 1.38(3) . ?
C7 C10 1.44(3) . ?
C8 C9 1.40(3) . ?
C11 C12 1.48(3) . ?
C12 C13 1.35(3) . ?
C12 C16 1.40(3) . ?
C13 C14 1.43(3) . ?
C15 C16 1.44(3) . ?
C29 C30 1.37(3) . ?
C30 C31 1.42(3) . ?
C31 C32 1.43(3) . ?
C31 C34 1.47(3) . ?
C32 C33 1.34(3) . ?
C35 C36 1.45(3) . ?
C36 C37 1.40(3) . ?
C36 C40 1.39(3) . ?
C37 C38 1.33(3) . ?
C39 C40 1.38(4) . ?
C53 C54 1.39(3) . ?
C54 C55 1.37(3) . ?
C55 C56 1.36(3) . ?
C55 C58 1.50(3) . ?
C56 C57 1.37(3) . ?
C59 C60 1.42(2) . ?
C60 C61 1.45(2) . ?
C60 C64 1.37(3) . ?
C61 C62 1.33(3) . ?
C63 C64 1.34(3) . ?
C77 C78 1.37(3) . ?
C78 C79 1.37(3) . ?
C79 C80 1.36(3) . ?
C79 C82 1.46(3) . ?
C80 C81 1.43(3) . ?
C83 C84 1.47(3) . ?
C84 C85 1.40(2) . ?
C84 C88 1.37(3) . ?
C85 C86 1.41(3) . ?
C87 C88 1.39(3) . ?
O1 C17 1.427(10) . ?
C17 C18 1.537(10) . ?
O2 C19 1.216(10) . ?
N11 C19 1.400(10) . ?
N11 C20 1.451(10) . ?
N11 C21 1.449(9) . ?
O3 C22 1.212(10) . ?
N12 C22 1.403(9) . ?
N12 C23 1.455(9) . ?
N12 C24 1.450(9) . ?
O4 C41 1.427(10) . ?
C41 C42 1.539(10) . ?
O5 C43 1.217(10) . ?
N23 C43 1.402(10) . ?
N23 C44 1.450(7) . ?
N23 C45 1.449(7) . ?
O6 C46 1.210(10) . ?
N24 C46 1.400(9) . ?
N24 C47 1.452(7) . ?
N24 C48 1.450(7) . ?
O7 C65 1.425(10) . ?
C65 C66 1.536(10) . ?
O8 C67 1.216(10) . ?
N35 C67 1.399(9) . ?
N35 C68 1.449(9) . ?
N35 C69 1.447(9) . ?
O9 C70 1.211(10) . ?
N36 C70 1.399(9) . ?
N36 C71 1.454(7) . ?
N36 C72 1.450(7) . ?
O10 C89 1.426(10) . ?
C89 C90 1.535(10) . ?
O11 C91 1.213(10) . ?
N47 C91 1.400(9) . ?
N47 C92 1.450(9) . ?
N47 C93 1.447(9) . ?
O12 C94 1.212(10) . ?
N48 C94 1.405(10) . ?
N48 C95 1.458(10) . ?
N48 C96 1.455(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au7 93.8(5) . 2_665 ?
C1 Au1 C74 177.0(8) . . ?
C74 Au1 Au7 89.1(5) . 2_665 ?
C2 Au2 Au5 91.1(6) . 2_675 ?
C2 Au2 C25 177.3(9) . . ?
C25 Au2 Au5 91.5(7) . 2_675 ?
C3 Au3 Au6 95.6(6) . 2_675 ?
C28 Au3 Au6 84.0(6) 1_565 2_675 ?
C28 Au3 C3 179.1(9) 1_565 . ?
C4 Au4 Au8 83.1(6) 1_634 2_754 ?
C75 Au4 Au8 96.5(5) . 2_754 ?
C75 Au4 C4 178.6(7) . 1_634 ?
C26 Au5 Au2 91.9(6) . 2_675 ?
C26 Au5 C49 175.9(9) . 1_565 ?
C49 Au5 Au2 91.3(6) 1_565 2_675 ?
C27 Au6 Au3 97.6(6) . 2_675 ?
C52 Au6 Au3 82.7(6) . 2_675 ?
C52 Au6 C27 177.3(9) . . ?
C50 Au7 Au1 90.3(6) . 2_665 ?
C73 Au7 Au1 93.1(5) . 2_665 ?
C73 Au7 C50 176.3(8) . . ?
C51 Au8 Au4 98.1(5) . 2_754 ?
C76 Au8 Au4 82.7(5) . 2_754 ?
C76 Au8 C51 176.9(7) . . ?
N1 Fe1 N5 92.5(6) . . ?
N1 Fe1 N46 86.1(6) . . ?
N2 Fe1 N1 92.3(6) . . ?
N2 Fe1 N3 89.6(6) . . ?
N2 Fe1 N5 90.8(6) . . ?
N2 Fe1 N46 89.0(6) . . ?
N3 Fe1 N1 178.1(6) . . ?
N3 Fe1 N5 88.1(6) . . ?
N3 Fe1 N46 93.3(6) . . ?
N4 Fe1 N1 86.1(6) . . ?
N4 Fe1 N2 178.0(6) . . ?
N4 Fe1 N3 92.1(6) . . ?
N4 Fe1 N5 90.4(6) . . ?
N4 Fe1 N46 89.7(6) . . ?
N5 Fe1 N46 178.6(5) . . ?
N10 Fe2 N17 179.7(6) 1_554 . ?
N13 Fe2 N10 87.4(7) . 1_554 ?
N13 Fe2 N17 92.5(6) . . ?
N14 Fe2 N10 88.9(7) . 1_554 ?
N14 Fe2 N13 91.7(7) . . ?
N14 Fe2 N15 89.9(7) . . ?
N14 Fe2 N16 177.8(8) . . ?
N14 Fe2 N17 90.8(7) . . ?
N15 Fe2 N10 91.8(7) . 1_554 ?
N15 Fe2 N13 178.1(8) . . ?
N15 Fe2 N17 88.3(7) . . ?
N16 Fe2 N10 90.1(7) . 1_554 ?
N16 Fe2 N13 86.3(7) . . ?
N16 Fe2 N15 92.1(8) . . ?
N16 Fe2 N17 90.2(7) . . ?
N22 Fe3 N29 178.2(5) 1_554 . ?
N25 Fe3 N22 87.8(7) . 1_554 ?
N25 Fe3 N27 179.9(8) . . ?
N25 Fe3 N28 87.8(7) . . ?
N25 Fe3 N29 93.0(7) . . ?
N26 Fe3 N22 89.9(6) . 1_554 ?
N26 Fe3 N25 91.8(7) . . ?
N26 Fe3 N27 88.3(6) . . ?
N26 Fe3 N28 178.9(6) . . ?
N26 Fe3 N29 88.5(6) . . ?
N27 Fe3 N22 92.2(6) . 1_554 ?
N27 Fe3 N29 87.0(6) . . ?
N28 Fe3 N22 91.1(6) . 1_554 ?
N28 Fe3 N27 92.0(6) . . ?
N28 Fe3 N29 90.5(6) . . ?
N37 Fe4 N34 86.7(6) . 1_554 ?
N37 Fe4 N38 92.0(6) . 1_644 ?
N37 Fe4 N39 179.2(6) . . ?
N37 Fe4 N41 93.4(6) . 1_635 ?
N38 Fe4 N34 89.8(6) 1_644 1_554 ?
N39 Fe4 N34 92.6(6) . 1_554 ?
N39 Fe4 N38 88.5(5) . 1_644 ?
N39 Fe4 N41 87.3(6) . 1_635 ?
N40 Fe4 N34 90.5(5) 1_545 1_554 ?
N40 Fe4 N37 87.5(6) 1_545 . ?
N40 Fe4 N38 179.3(6) 1_545 1_644 ?
N40 Fe4 N39 92.1(5) 1_545 . ?
N40 Fe4 N41 90.4(5) 1_545 1_635 ?
N41 Fe4 N34 179.0(6) 1_635 1_554 ?
N41 Fe4 N38 89.2(6) 1_635 1_644 ?
C1 N1 Fe1 162.2(15) . . ?
C2 N2 Fe1 175.8(16) . . ?
C3 N3 Fe1 166.4(17) . . ?
C4 N4 Fe1 173.5(16) . . ?
C5 N5 Fe1 117.0(15) . . ?
C9 N5 Fe1 124.2(13) . . ?
C9 N5 C5 118.8(19) . . ?
C10 N6 N7 107.3(19) . . ?
C11 N7 N6 110(2) . . ?
N9 N8 C10 124.6(16) . . ?
N9 N8 C11 131.9(18) . . ?
C11 N8 C10 103.5(16) . . ?
C14 N10 Fe2 120.8(14) . 1_556 ?
C14 N10 C15 117(2) . . ?
C15 N10 Fe2 121.9(14) . 1_556 ?
C25 N13 Fe2 161.1(19) . . ?
C26 N14 Fe2 175.7(19) . . ?
C27 N15 Fe2 163(2) . . ?
C28 N16 Fe2 173.6(19) . . ?
C29 N17 Fe2 118.6(13) . . ?
C29 N17 C33 117.5(19) . . ?
C33 N17 Fe2 123.9(14) . . ?
C34 N18 N19 109.5(19) . . ?
N18 N19 C35 109.5(17) . . ?
C34 N20 N21 129.7(18) . . ?
C35 N20 N21 125.3(17) . . ?
C35 N20 C34 104.9(15) . . ?
C38 N22 Fe3 121.4(14) . 1_556 ?
C39 N22 Fe3 123.9(13) . 1_556 ?
C39 N22 C38 114.6(18) . . ?
C49 N25 Fe3 161.1(18) . . ?
C50 N26 Fe3 176.4(16) . . ?
C51 N27 Fe3 166.0(15) . . ?
C52 N28 Fe3 171.4(16) . . ?
C53 N29 Fe3 119.7(11) . . ?
C57 N29 Fe3 126.4(13) . . ?
C57 N29 C53 113.9(15) . . ?
C58 N30 N31 108.0(16) . . ?
C59 N31 N30 106.3(16) . . ?
C58 N32 N33 129.7(17) . . ?
C58 N32 C59 109.0(16) . . ?
C59 N32 N33 121.2(15) . . ?
C62 N34 Fe4 119.0(12) . 1_556 ?
C63 N34 Fe4 123.8(12) . 1_556 ?
C63 N34 C62 116.8(16) . . ?
C73 N37 Fe4 160.5(15) . . ?
C74 N38 Fe4 178.3(16) . 1_466 ?
C75 N39 Fe4 167.3(14) . . ?
C76 N40 Fe4 171.2(14) . 1_565 ?
C77 N41 Fe4 119.6(12) . 1_475 ?
C81 N41 Fe4 124.2(12) . 1_475 ?
C81 N41 C77 116.2(16) . . ?
C82 N42 N43 107.4(16) . . ?
C83 N43 N42 106.6(18) . . ?
C82 N44 N45 126.7(16) . . ?
C82 N44 C83 107.2(17) . . ?
C83 N44 N45 126.1(16) . . ?
C86 N46 Fe1 119.4(11) . . ?
C86 N46 C87 119.0(16) . . ?
C87 N46 Fe1 121.5(13) . . ?
N1 C1 Au1 177.2(15) . . ?
N2 C2 Au2 175.2(18) . . ?
N3 C3 Au3 174.5(19) . . ?
N4 C4 Au4 175.8(18) . 1_476 ?
N5 C5 C6 121(2) . . ?
C5 C6 C7 120.0(19) . . ?
C6 C7 C10 116.6(17) . . ?
C8 C7 C6 117(2) . . ?
C8 C7 C10 126.5(19) . . ?
C7 C8 C9 118.8(18) . . ?
N5 C9 C8 124.2(18) . . ?
N6 C10 N8 109(2) . . ?
N6 C10 C7 122.3(19) . . ?
N8 C10 C7 129.1(17) . . ?
N7 C11 N8 111(2) . . ?
N7 C11 C12 125(2) . . ?
N8 C11 C12 124.4(18) . . ?
C13 C12 C11 115.6(18) . . ?
C13 C12 C16 120(2) . . ?
C16 C12 C11 125(2) . . ?
C12 C13 C14 119.2(19) . . ?
N10 C14 C13 123(2) . . ?
N10 C15 C16 123(2) . . ?
C12 C16 C15 118(2) . . ?
N13 C25 Au2 178(2) . . ?
N14 C26 Au5 178.2(19) . . ?
N15 C27 Au6 176(2) . . ?
N16 C28 Au3 174(2) . 1_545 ?
N17 C29 C30 122.7(18) . . ?
C29 C30 C31 120.5(18) . . ?
C30 C31 C32 116(2) . . ?
C30 C31 C34 116.6(18) . . ?
C32 C31 C34 128(2) . . ?
C33 C32 C31 118.3(19) . . ?
C32 C33 N17 124.9(19) . . ?
N18 C34 N20 108(2) . . ?
N18 C34 C31 124(2) . . ?
N20 C34 C31 127.1(18) . . ?
N19 C35 N20 107.6(18) . . ?
N19 C35 C36 123.8(18) . . ?
N20 C35 C36 128.6(17) . . ?
C37 C36 C35 117.3(17) . . ?
C40 C36 C35 125(2) . . ?
C40 C36 C37 118(2) . . ?
C38 C37 C36 119.7(19) . . ?
C37 C38 N22 125(2) . . ?
N22 C39 C40 124.8(19) . . ?
C39 C40 C36 118(2) . . ?
N25 C49 Au5 178(2) . 1_545 ?
N26 C50 Au7 178.1(18) . . ?
N27 C51 Au8 176.3(17) . . ?
N28 C52 Au6 178.0(19) . . ?
N29 C53 C54 124.2(16) . . ?
C55 C54 C53 118.9(18) . . ?
C54 C55 C58 115.6(17) . . ?
C56 C55 C54 118.1(19) . . ?
C56 C55 C58 126.3(17) . . ?
C55 C56 C57 119.8(18) . . ?
N29 C57 C56 125.0(18) . . ?
N30 C58 C55 121.1(16) . . ?
N32 C58 N30 109.7(17) . . ?
N32 C58 C55 129.2(17) . . ?
N31 C59 N32 107.0(15) . . ?
N31 C59 C60 122.4(18) . . ?
N32 C59 C60 130.5(17) . . ?
C59 C60 C61 118.5(17) . . ?
C64 C60 C59 127.1(18) . . ?
C64 C60 C61 114.3(18) . . ?
C62 C61 C60 121.6(18) . . ?
C61 C62 N34 121.6(18) . . ?
N34 C63 C64 124.6(18) . . ?
C63 C64 C60 121.0(19) . . ?
N37 C73 Au7 177.7(17) . . ?
N38 C74 Au1 174.6(16) . . ?
N39 C75 Au4 172.3(15) . . ?
N40 C76 Au8 174.9(16) . . ?
N41 C77 C78 124.1(17) . . ?
C79 C78 C77 119.3(19) . . ?
C78 C79 C82 117.3(18) . . ?
C80 C79 C78 118.4(18) . . ?
C80 C79 C82 124.2(17) . . ?
C79 C80 C81 119.8(17) . . ?
N41 C81 C80 122.2(17) . . ?
N42 C82 N44 108.7(17) . . ?
N42 C82 C79 120.1(17) . . ?
N44 C82 C79 131.1(18) . . ?
N43 C83 N44 110.0(18) . . ?
N43 C83 C84 123(2) . . ?
N44 C83 C84 127.3(19) . . ?
C85 C84 C83 117.0(18) . . ?
C88 C84 C83 126.3(17) . . ?
C88 C84 C85 116.5(18) . . ?
C84 C85 C86 119.6(18) . . ?
N46 C86 C85 122.1(16) . . ?
N46 C87 C88 122.2(19) . . ?
C84 C88 C87 120.6(17) . . ?
O1 C17 C18 126(5) . . ?
C19 N11 C20 119.0(15) . . ?
C19 N11 C21 119.4(15) . . ?
C21 N11 C20 119.7(15) . . ?
O2 C19 N11 118.9(18) . . ?
C22 N12 C23 120.2(13) . . ?
C22 N12 C24 118.1(13) . . ?
C24 N12 C23 121.4(14) . . ?
O3 C22 N12 118.1(18) . . ?
O4 C41 C42 104(5) . . ?
C43 N23 C44 118.5(15) . . ?
C43 N23 C45 119.8(15) . . ?
C45 N23 C44 119.0(15) . . ?
O5 C43 N23 118.6(19) . . ?
C46 N24 C47 121.3(13) . . ?
C46 N24 C48 118.4(13) . . ?
C48 N24 C47 120.3(13) . . ?
O6 C46 N24 120(2) . . ?
O7 C65 C66 97(3) . . ?
C67 N35 C68 119.6(13) . . ?
C67 N35 C69 120.4(14) . . ?
C69 N35 C68 120.0(14) . . ?
O8 C67 N35 119.2(18) . . ?
C70 N36 C71 120.5(13) . . ?
C70 N36 C72 119.4(13) . . ?
C72 N36 C71 119.4(13) . . ?
O9 C70 N36 120(2) . . ?
O10 C89 C90 128(4) . . ?
C91 N47 C92 119.6(14) . . ?
C91 N47 C93 120.1(14) . . ?
C93 N47 C92 119.7(14) . . ?
O11 C91 N47 118.7(19) . . ?
C94 N48 C95 122(4) . . ?
C94 N48 C96 120.0(17) . . ?
C96 N48 C95 118(3) . . ?
O12 C94 N48 113(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A O1 0.91 1.92 2.74(5) 148.8 . yes
N9 H9B O2 0.90 2.15 3.03(4) 165.0 . yes
N21 H21A O4 0.91 2.05 2.85(4) 144.9 . yes
N21 H21B O5 0.90 2.15 3.03(4) 164.9 . yes
N33 H33A O7 0.91 2.10 2.79(3) 131.9 . yes
N33 H33B O8 0.90 2.20 3.07(4) 165.6 . yes
N45 H45A O10 0.91 1.92 2.77(5) 154.1 . yes
N45 H45B O11 0.89 2.18 3.06(5) 165.9 . yes
C8 H8 N9 0.95 2.45 3.07(3) 123.2 . yes
C14 H14 N14 0.95 2.50 3.02(3) 114.3 1_556 yes
C16 H16 N9 0.95 2.61 3.15(3) 116.0 . yes
C32 H32 N21 0.95 2.56 3.17(3) 122.0 . yes
C38 H38 N26 0.95 2.60 3.10(3) 113.3 1_556 yes
C40 H40 N21 0.95 2.54 3.09(4) 116.6 . yes
C56 H56 N33 0.95 2.52 3.15(3) 124.4 . yes
C62 H62 N38 0.95 2.66 3.18(2) 115.3 1_645 yes
C64 H64 N33 0.95 2.63 3.13(3) 113.3 . yes
C80 H80 N45 0.95 2.44 3.09(2) 125.5 . yes
C86 H86 N2 0.95 2.53 3.07(2) 115.6 . yes
C88 H88 N45 0.95 2.63 3.14(3) 114.1 . yes
O1 H1 O3 0.84 2.23 3.01(6) 154.3 . yes
C19 H19 N18 0.95 2.28 3.20(4) 162.8 2_666 yes
C20 H20A O6 0.98 2.19 3.01(9) 140.6 . yes
C20 H20B O2 0.98 1.93 2.64(6) 127.5 2_676 yes
C20 H20C N6 0.98 2.70 3.50(4) 139.9 2_676 yes
O4 H4 O6 0.84 2.29 3.06(7) 151.9 . yes
C43 H43 N6 0.95 2.39 3.22(5) 145.6 2_676 yes
C44 H44A O9 0.98 2.17 2.90(8) 129.8 1_565 yes
C44 H44C O11 0.98 2.02 2.60(7) 115.8 2_675 yes
O7 H7 O9 0.84 2.24 3.07(7) 172.4 . yes
C67 H67 N42 0.95 2.44 3.24(5) 141.4 2_665 yes
C68 H68A O8 0.96 2.16 2.70(6) 114.5 2_755 yes
C68 H68B N30 0.96 2.64 3.48(4) 146.7 2_755 yes
C68 H68C O12 0.96 2.22 3.09(7) 150.8 1_635 yes
C91 H91 N30 0.95 2.37 3.23(4) 150.2 2_675 yes
C92 H92A O5 0.98 2.00 2.68(6) 124.7 2_675 yes
C92 H92B O3 0.98 2.22 3.06(7) 143.0 1_564 yes
C92 H92C N18 0.98 2.65 3.49(4) 143.9 2_675 yes
C92 H92C O1 0.98 2.52 3.01(7) 110.8 1_564 yes
C95 H95B O8 0.98 2.74 3.56(8) 141.2 1_475 yes

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.423
_oxdiff_exptl_absorpt_empirical_full_min 0.632

# start Validation Reply Form
_vrf_DIFMN02_1Au-168K            
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: There are many high electron density Q peaks around the heavy 
metal atoms Au. They can be caused by the position and/or thermal disorder, 
and cannot be fixed by the absorption corrections. 
;
_vrf_PLAT098_1Au-168K            
;
PROBLEM: Large Reported Min.  (Negative) Residual Density     -11.09 eA-3  
RESPONSE: See DIFMN02_168 
;
_vrf_PLAT110_1Au-168K            
;
PROBLEM: ADDSYM Detects Potential Lattice Translation ...          ? Check 
RESPONSE: The asymmetric unit contains four crystallographically distinct Fe 
centers with different Fe-N distances. It is consistent with the magnetic data.
;
_vrf_PLAT112_1Au-168K            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B        100 %Fit  
RESPONSE: See PLAT110                                                                          
;
_vrf_PLAT342_1Au-168K            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03477 Ang.  
RESPONSE: The systematic error in the data may cause such large value.           
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Au-158K
_database_code_depnum_ccdc_archive 'CCDC 1942562'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Au4 Fe2 N20, 2(C2 H6 O), 4(C3 H7 N O)'
_chemical_formula_sum            'C48 H60 Au4 Fe2 N24 O6'
_chemical_formula_weight         1968.76
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.0777(9)
_cell_length_b                   12.8480(8)
_cell_length_c                   17.0631(10)
_cell_angle_alpha                111.6978(18)
_cell_angle_beta                 68.8685(17)
_cell_angle_gamma                90.0458(19)
_cell_volume                     3018.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.716
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    10.218
_exptl_absorpt_correction_T_max  0.0932
_exptl_absorpt_correction_T_min  0.0524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1238 before and 0.0912 after correction. The Ratio of minimum to maximum transmission is 0.5622. 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    2.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38309
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.585
_diffrn_reflns_theta_min         1.374
_diffrn_ambient_temperature      158.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10468
_reflns_number_total             13728
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         5.443
_refine_diff_density_min         -6.456
_refine_diff_density_rms         0.340
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         13728
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0823
_refine_ls_restrained_S_all      1.190
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+174.9459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.1967
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-C17
 1.43 with sigma of 0.01
 O10-C89
 1.43 with sigma of 0.01
 C17-C18 = C89-C90
 1.54 with sigma of 0.01
 O2-C19 = O3-C22 = O11-C91 = O12-C94
 1.21 with sigma of 0.01
 C19-N11 = C22-N12 = C91-N47 = C94-N48
 1.4 with sigma of 0.01
 N11-C20 = N11-C21 = N12-C23 = N12-C24
 1.45 with sigma of 0.01
 N47-C92 = N47-C93 = N48-C95 = N48-C96
 1.45 with sigma of 0.01
 O11-N47 = O3-N12 = O12-N48
 2.26 with sigma of 0.02
 C94-C96 = C22-C23
 2.47 with sigma of 0.02
 O1-C18 = O10-C90
 2.42 with sigma of 0.02
 H95C-H89B
 2.21 with sigma of 0.02
3. Rigid bond restraints
 O2, C19, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11, C91, N47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O2 \\sim C19 \\sim N11: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O3 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O11 \\sim C91 \\sim N47: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O12 \\sim C94: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C89) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(O3)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C21) = Uanis(C22)
Uanis(C9) = Uanis(C8)
5.a Riding coordinates:
 N9(H9A,H9B), N45(H45A,H45B)
5.b Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C17(H17A,H17B)
5.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C86(H86), C85(H85), C88(H88), C87(H87), C78(H78), C77(H77), C81(H81), C80(H80),
  C94(H94), C19(H19), C91(H91), C22(H22)
5.d Tetrahedral OH refined with riding coordinates:
 O10(H10), O1(H1)
5.e Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_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
Au2 Au 0.21754(5) 0.54618(6) 0.60898(5) 0.02612(17) Uani 1 1 d . . . . .
Au1 Au 0.70655(4) 0.55815(6) 0.61128(5) 0.02517(17) Uani 1 1 d . . . . .
Au3 Au 0.23917(4) 0.03380(5) 0.59975(5) 0.01989(15) Uani 1 1 d . . . . .
Au4 Au 0.72884(4) 0.07081(5) 0.60212(5) 0.02126(16) Uani 1 1 d . . . . .
Fe1 Fe 0.46853(14) 0.30327(17) 0.60771(16) 0.0127(4) Uani 1 1 d . . . . .
Fe2 Fe -0.03110(14) -0.19639(18) 0.60786(16) 0.0142(4) Uani 1 1 d . . . . .
N5 N 0.4026(9) 0.3524(10) 0.7451(10) 0.017(3) Uani 1 1 d . . . . .
N6 N 0.2657(13) 0.3518(14) 1.0603(11) 0.039(4) Uani 1 1 d . . . . .
N7 N 0.2174(13) 0.3959(14) 1.1544(11) 0.039(4) Uani 1 1 d . . . . .
N8 N 0.2206(9) 0.5319(11) 1.1034(10) 0.021(3) Uani 1 1 d . . . . .
N9 N 0.2027(12) 0.6388(13) 1.1036(12) 0.037(4) Uani 1 1 d . . . . .
H9A H 0.252871 0.660650 1.073755 0.044 Uiso 1 1 d R . . . .
H9B H 0.166851 0.632230 1.073275 0.044 Uiso 1 1 d R . . . .
N10 N 0.0394(9) 0.7085(11) 1.4610(10) 0.020(3) Uani 1 1 d . . . . .
N46 N 0.5357(9) 0.2538(11) 0.4696(10) 0.018(3) Uani 1 1 d . . . . .
N43 N 0.7091(12) 0.2587(14) 0.1600(12) 0.040(4) Uani 1 1 d . . . . .
N42 N 0.7562(13) 0.2110(14) 0.0660(11) 0.039(4) Uani 1 1 d . . . . .
N44 N 0.7141(10) 0.0771(11) 0.1156(10) 0.024(3) Uani 1 1 d . . . . .
N45 N 0.6982(12) -0.0328(12) 0.1138(11) 0.034(4) Uani 1 1 d . . . . .
H45A H 0.748536 -0.082894 0.086829 0.041 Uiso 1 1 d R . . . .
H45B H 0.663906 -0.058024 0.081999 0.041 Uiso 1 1 d R . . . .
N41 N 0.8981(10) -0.1049(11) -0.2459(11) 0.023(3) Uani 1 1 d . . . . .
N2 N 0.3757(9) 0.3999(11) 0.6063(9) 0.017(3) Uani 1 1 d . . . . .
N3 N 0.3958(9) 0.1789(12) 0.5901(10) 0.021(3) Uani 1 1 d . . . . .
N4 N 0.5635(9) 0.2093(12) 0.6101(9) 0.020(3) Uani 1 1 d . . . . .
N1 N 0.5437(10) 0.4250(12) 0.6240(10) 0.023(3) Uani 1 1 d . . . . .
N38 N 0.8680(9) 0.6980(12) 0.6077(10) 0.022(3) Uani 1 1 d . . . . .
N39 N 0.8902(11) -0.0802(12) 0.5890(11) 0.026(3) Uani 1 1 d . . . . .
N16 N 0.0705(10) -0.0925(12) 0.6100(11) 0.026(3) Uani 1 1 d . . . . .
N13 N 0.0493(10) 0.6881(12) 0.6251(10) 0.024(3) Uani 1 1 d . . . . .
C5 C 0.3925(12) 0.2751(14) 0.7829(12) 0.023(4) Uani 1 1 d . . . . .
H5 H 0.415673 0.197939 0.743361 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3515(13) 0.3011(14) 0.8738(12) 0.027(4) Uani 1 1 d . . . . .
H6 H 0.349719 0.243393 0.896385 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3116(11) 0.4131(13) 0.9352(13) 0.022(4) Uani 1 1 d . . . . .
C8 C 0.3204(11) 0.4944(13) 0.8953(13) 0.021(2) Uani 1 1 d . . . . .
H8 H 0.295980 0.571884 0.932537 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3644(11) 0.4595(13) 0.8029(13) 0.021(2) Uani 1 1 d . . . . .
H9 H 0.368352 0.514834 0.777679 0.026 Uiso 1 1 calc R . . . .
C10 C 0.2659(13) 0.4328(15) 1.0315(13) 0.027(4) Uani 1 1 d . . . . .
C11 C 0.1923(11) 0.5059(14) 1.1785(12) 0.023(4) Uani 1 1 d . . . . .
C12 C 0.1396(11) 0.5793(14) 1.2738(12) 0.023(4) Uani 1 1 d . . . . .
C13 C 0.0860(13) 0.5316(14) 1.3332(12) 0.026(4) Uani 1 1 d . . . . .
H13 H 0.083694 0.452515 1.310343 0.031 Uiso 1 1 calc R . . . .
C14 C 0.0365(12) 0.5981(15) 1.4245(13) 0.030(4) Uani 1 1 d . . . . .
H14 H -0.000793 0.563873 1.462407 0.036 Uiso 1 1 calc R . . . .
C15 C 0.0927(13) 0.7559(16) 1.4056(13) 0.031(4) Uani 1 1 d . . . . .
H15 H 0.096004 0.834386 1.431350 0.037 Uiso 1 1 calc R . . . .
C16 C 0.1421(15) 0.6955(15) 1.3140(14) 0.037(5) Uani 1 1 d . . . . .
H16 H 0.178038 0.732636 1.277845 0.044 Uiso 1 1 calc R . . . .
C86 C 0.5385(13) 0.3281(15) 0.4297(14) 0.030(4) Uani 1 1 d . . . . .
H86 H 0.504764 0.401832 0.467123 0.036 Uiso 1 1 calc R . . . .
C85 C 0.5868(13) 0.3040(14) 0.3390(13) 0.029(4) Uani 1 1 d . . . . .
H85 H 0.587370 0.359802 0.314778 0.035 Uiso 1 1 calc R . . . .
C84 C 0.6348(12) 0.1962(14) 0.2834(12) 0.024(4) Uani 1 1 d . . . . .
C88 C 0.6309(12) 0.1180(14) 0.3230(13) 0.027(4) Uani 1 1 d . . . . .
H88 H 0.662763 0.043158 0.286816 0.032 Uiso 1 1 calc R . . . .
C87 C 0.5822(11) 0.1489(14) 0.4119(14) 0.024(4) Uani 1 1 d . . . . .
H87 H 0.579798 0.093268 0.436707 0.029 Uiso 1 1 calc R . . . .
C83 C 0.6865(13) 0.1741(14) 0.1855(14) 0.028(4) Uani 1 1 d . . . . .
C82 C 0.7615(12) 0.0996(14) 0.0392(12) 0.023(4) Uani 1 1 d . . . . .
C79 C 0.8057(12) 0.0241(14) -0.0579(12) 0.024(4) Uani 1 1 d . . . . .
C78 C 0.8488(13) 0.0752(14) -0.1200(13) 0.030(4) Uani 1 1 d . . . . .
H78 H 0.847185 0.155018 -0.097755 0.036 Uiso 1 1 calc R . . . .
C77 C 0.8926(13) 0.0106(15) -0.2113(13) 0.031(4) Uani 1 1 d . . . . .
H77 H 0.919925 0.046675 -0.251778 0.038 Uiso 1 1 calc R . . . .
C81 C 0.8572(12) -0.1522(15) -0.1862(14) 0.027(4) Uani 1 1 d . . . . .
H81 H 0.859469 -0.232180 -0.209185 0.032 Uiso 1 1 calc R . . . .
C80 C 0.8121(14) -0.0907(16) -0.0935(14) 0.032(4) Uani 1 1 d . . . . .
H80 H 0.785333 -0.128681 -0.054399 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3170(13) 0.4523(15) 0.6056(12) 0.027(4) Uani 1 1 d . . . . .
C3 C 0.3410(11) 0.1228(12) 0.5919(11) 0.017(3) Uani 1 1 d . . . . .
C4 C 0.6233(12) 0.1619(15) 0.6114(12) 0.027(4) Uani 1 1 d . . . . .
C1 C 0.6024(11) 0.4746(14) 0.6202(11) 0.021(3) Uani 1 1 d . . . . .
C74 C 0.8102(12) 0.6441(14) 0.6085(13) 0.025(4) Uani 1 1 d . . . . .
C75 C 0.8347(11) -0.0207(14) 0.5925(12) 0.021(3) Uani 1 1 d . . . . .
C28 C 0.1336(12) -0.0463(14) 0.6087(13) 0.026(4) Uani 1 1 d . . . . .
C25 C 0.1099(12) 0.6346(14) 0.6186(12) 0.024(4) Uani 1 1 d . . . . .
O10 O 0.853(3) -0.128(3) 0.102(4) 0.28(3) Uani 1 1 d D . . . .
H10 H 0.845604 -0.189453 0.109185 0.426 Uiso 1 1 calc R . . . .
O12 O 0.832(5) -0.308(5) 0.176(4) 0.30(3) Uani 1 1 d D U . . .
N48 N 0.8973(13) -0.2939(19) 0.275(2) 0.086(10) Uani 1 1 d D . . . .
C89 C 0.923(4) -0.082(4) 0.130(6) 0.22(3) Uani 1 1 d D U . . .
H89A H 0.982668 -0.120822 0.081465 0.265 Uiso 1 1 calc R . . . .
H89B H 0.918695 -0.094411 0.185744 0.265 Uiso 1 1 calc DR . . . .
C90 C 0.914(3) 0.045(3) 0.152(4) 0.16(3) Uani 1 1 d D . . . .
H90A H 0.850455 0.079409 0.186635 0.243 Uiso 1 1 calc GR . . . .
H90B H 0.936149 0.056416 0.094242 0.243 Uiso 1 1 calc GR . . . .
H90C H 0.949610 0.081058 0.187616 0.243 Uiso 1 1 calc GR . . . .
C94 C 0.844(4) -0.346(5) 0.227(4) 0.26(3) Uani 1 1 d D U . . .
H94 H 0.817402 -0.410323 0.234057 0.308 Uiso 1 1 calc R . . . .
C95 C 0.979(2) -0.257(3) 0.226(3) 0.130(18) Uani 1 1 d D . . . .
H95A H 1.031940 -0.307310 0.213448 0.196 Uiso 1 1 calc GR . . . .
H95B H 0.981214 -0.179294 0.263453 0.196 Uiso 1 1 calc GR . . . .
H95C H 0.977155 -0.260828 0.168191 0.196 Uiso 1 1 calc DGR . . . .
C96 C 0.874(3) -0.292(3) 0.366(3) 0.14(2) Uani 1 1 d D . . . .
H96A H 0.808526 -0.267734 0.401154 0.206 Uiso 1 1 calc GR . . . .
H96B H 0.906386 -0.239354 0.397783 0.206 Uiso 1 1 calc GR . . . .
H96C H 0.889896 -0.368411 0.361638 0.206 Uiso 1 1 calc GR . . . .
O2 O 0.086(3) 0.571(4) 0.993(3) 0.206(17) Uani 1 1 d D U . . .
N11 N 0.023(2) 0.626(3) 0.916(3) 0.150(15) Uani 1 1 d D U . . .
C19 C 0.092(4) 0.628(5) 0.948(4) 0.174(18) Uani 1 1 d D U . . .
H19 H 0.139994 0.670083 0.935895 0.209 Uiso 1 1 calc R . . . .
C20 C -0.065(2) 0.621(5) 0.978(4) 0.17(3) Uani 1 1 d D . . . .
H20A H -0.064868 0.641290 1.038862 0.248 Uiso 1 1 calc GR . . . .
H20B H -0.078825 0.543545 0.955458 0.248 Uiso 1 1 calc GR . . . .
H20C H -0.110328 0.673720 0.979891 0.248 Uiso 1 1 calc GR . . . .
C21 C 0.032(4) 0.675(5) 0.850(4) 0.180(16) Uani 1 1 d D . . . .
H21A H -0.027686 0.704636 0.858086 0.270 Uiso 1 1 calc GR . . . .
H21B H 0.062685 0.617036 0.788165 0.270 Uiso 1 1 calc GR . . . .
H21C H 0.067944 0.737121 0.859784 0.270 Uiso 1 1 calc GR . . . .
O11 O 0.585(3) -0.080(4) -0.002(3) 0.22(2) Uani 1 1 d D U . . .
N47 N 0.522(2) -0.211(3) -0.085(3) 0.136(13) Uani 1 1 d D U . . .
C91 C 0.588(3) -0.179(3) -0.049(4) 0.174(19) Uani 1 1 d D U . . .
H91 H 0.635205 -0.234854 -0.061195 0.208 Uiso 1 1 calc R . . . .
C92 C 0.436(2) -0.140(5) -0.024(4) 0.19(3) Uani 1 1 d D . . . .
H92A H 0.388500 -0.187358 -0.015425 0.281 Uiso 1 1 calc GR . . . .
H92B H 0.422033 -0.089356 -0.050612 0.281 Uiso 1 1 calc GR . . . .
H92C H 0.438216 -0.093861 0.035362 0.281 Uiso 1 1 calc GR . . . .
C93 C 0.540(6) -0.322(4) -0.157(5) 0.28(5) Uani 1 1 d D U . . .
H93A H 0.574369 -0.317920 -0.216116 0.425 Uiso 1 1 calc GR . . . .
H93B H 0.483427 -0.349197 -0.156590 0.425 Uiso 1 1 calc GR . . . .
H93C H 0.576093 -0.374162 -0.147129 0.425 Uiso 1 1 calc GR . . . .
O3 O 0.327(3) 0.984(4) 1.175(3) 0.216(17) Uani 1 1 d D U . . .
N12 N 0.3953(14) 1.0724(18) 1.2687(15) 0.059(6) Uani 1 1 d D . . . .
C22 C 0.329(3) 1.073(3) 1.233(4) 0.180(16) Uani 1 1 d D U . . .
H22 H 0.287769 1.139036 1.254173 0.216 Uiso 1 1 calc R . . . .
C23 C 0.4733(18) 0.983(2) 1.220(2) 0.15(2) Uani 1 1 d D . . . .
H23A H 0.454053 0.909900 1.196104 0.218 Uiso 1 1 calc GR . . . .
H23B H 0.501288 0.982298 1.262378 0.218 Uiso 1 1 calc GR . . . .
H23C H 0.517116 0.998000 1.169528 0.218 Uiso 1 1 calc GR . . . .
C24 C 0.380(2) 1.157(2) 1.3585(18) 0.084(11) Uani 1 1 d D . . . .
H24A H 0.379596 1.232710 1.356497 0.126 Uiso 1 1 calc GR . . . .
H24B H 0.427973 1.143197 1.377441 0.126 Uiso 1 1 calc GR . . . .
H24C H 0.321500 1.154215 1.402507 0.126 Uiso 1 1 calc GR . . . .
O1 O 0.360(3) 0.718(3) 1.095(4) 0.23(3) Uani 1 1 d D . . . .
H1 H 0.348438 0.785966 1.102598 0.338 Uiso 1 1 calc R . . . .
C17 C 0.418(4) 0.711(3) 1.139(4) 0.19(3) Uani 1 1 d D . . . .
H17A H 0.396457 0.773090 1.201152 0.224 Uiso 1 1 calc R . . . .
H17B H 0.479847 0.719309 1.104078 0.224 Uiso 1 1 calc R . . . .
C18 C 0.419(3) 0.596(3) 1.148(3) 0.117(16) Uani 1 1 d D . . . .
H18A H 0.356958 0.583534 1.175153 0.176 Uiso 1 1 calc GR . . . .
H18B H 0.451368 0.595924 1.186737 0.176 Uiso 1 1 calc GR . . . .
H18C H 0.449543 0.535626 1.086944 0.176 Uiso 1 1 calc GR . . . .


_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
Au2 Au1 3.2222(10) 2_666 ?
Au2 C2 1.975(18) . ?
Au2 C25 1.992(17) . ?
Au1 C1 1.978(16) . ?
Au1 C74 1.994(17) . ?
Au3 Au4 3.0392(9) 2_656 ?
Au3 C3 1.989(14) . ?
Au3 C28 1.972(19) . ?
Au4 C4 1.986(17) . ?
Au4 C75 1.990(16) . ?
Fe1 N5 2.033(15) . ?
Fe1 N46 2.045(14) . ?
Fe1 N2 1.955(13) . ?
Fe1 N3 1.976(14) . ?
Fe1 N4 1.969(13) . ?
Fe1 N1 1.976(15) . ?
Fe2 N10 2.179(15) 1_544 ?
Fe2 N41 2.165(16) 1_456 ?
Fe2 N38 2.114(14) 1_445 ?
Fe2 N39 2.141(14) 1_455 ?
Fe2 N16 2.112(15) . ?
Fe2 N13 2.136(13) 1_545 ?
N5 C5 1.35(2) . ?
N5 C9 1.34(2) . ?
N6 N7 1.39(2) . ?
N6 C10 1.30(2) . ?
N7 C11 1.33(2) . ?
N8 N9 1.402(18) . ?
N8 C10 1.36(2) . ?
N8 C11 1.36(2) . ?
N10 C14 1.33(2) . ?
N10 C15 1.36(2) . ?
N46 C86 1.36(2) . ?
N46 C87 1.35(2) . ?
N43 N42 1.39(2) . ?
N43 C83 1.32(2) . ?
N42 C82 1.32(2) . ?
N44 N45 1.426(18) . ?
N44 C83 1.30(2) . ?
N44 C82 1.39(2) . ?
N41 C77 1.37(2) . ?
N41 C81 1.35(2) . ?
N2 C2 1.17(2) . ?
N3 C3 1.14(2) . ?
N4 C4 1.15(2) . ?
N1 C1 1.13(2) . ?
N38 C74 1.16(2) . ?
N39 C75 1.15(2) . ?
N16 C28 1.17(2) . ?
N13 C25 1.14(2) . ?
C5 C6 1.35(2) . ?
C6 C7 1.41(2) . ?
C7 C8 1.42(2) . ?
C7 C10 1.46(3) . ?
C8 C9 1.36(3) . ?
C11 C12 1.46(2) . ?
C12 C13 1.41(2) . ?
C12 C16 1.40(2) . ?
C13 C14 1.38(2) . ?
C15 C16 1.37(3) . ?
C86 C85 1.37(3) . ?
C85 C84 1.38(2) . ?
C84 C88 1.39(2) . ?
C84 C83 1.49(3) . ?
C88 C87 1.33(3) . ?
C82 C79 1.47(2) . ?
C79 C78 1.42(2) . ?
C79 C80 1.36(2) . ?
C78 C77 1.37(3) . ?
C81 C80 1.38(3) . ?
O10 C89 1.425(10) . ?
O12 C94 1.211(10) . ?
N48 C94 1.404(10) . ?
N48 C95 1.461(10) . ?
N48 C96 1.453(10) . ?
C89 C90 1.535(10) . ?
O2 C19 1.214(10) . ?
N11 C19 1.396(10) . ?
N11 C20 1.446(10) . ?
N11 C21 1.444(10) . ?
O11 C91 1.214(10) . ?
N47 C91 1.397(10) . ?
N47 C92 1.448(10) . ?
N47 C93 1.445(10) . ?
O3 C22 1.215(10) . ?
N12 C22 1.399(10) . ?
N12 C23 1.456(10) . ?
N12 C24 1.446(10) . ?
O1 C17 1.424(10) . ?
C17 C18 1.535(10) . ?

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
C2 Au2 Au1 91.0(5) . 2_666 ?
C2 Au2 C25 175.1(7) . . ?
C25 Au2 Au1 91.6(5) . 2_666 ?
C1 Au1 Au2 92.3(5) . 2_666 ?
C1 Au1 C74 177.3(7) . . ?
C74 Au1 Au2 90.3(6) . 2_666 ?
C3 Au3 Au4 98.6(5) . 2_656 ?
C28 Au3 Au4 81.5(5) . 2_656 ?
C28 Au3 C3 176.5(7) . . ?
C4 Au4 Au3 83.2(5) . 2_656 ?
C4 Au4 C75 179.9(8) . . ?
C75 Au4 Au3 96.6(5) . 2_656 ?
N5 Fe1 N46 179.6(5) . . ?
N2 Fe1 N5 90.1(5) . . ?
N2 Fe1 N46 90.2(5) . . ?
N2 Fe1 N3 89.1(5) . . ?
N2 Fe1 N4 178.6(6) . . ?
N2 Fe1 N1 92.1(5) . . ?
N3 Fe1 N5 88.5(5) . . ?
N3 Fe1 N46 91.8(6) . . ?
N4 Fe1 N5 89.7(5) . . ?
N4 Fe1 N46 90.0(5) . . ?
N4 Fe1 N3 92.3(6) . . ?
N4 Fe1 N1 86.5(6) . . ?
N1 Fe1 N5 92.1(6) . . ?
N1 Fe1 N46 87.7(6) . . ?
N1 Fe1 N3 178.7(6) . . ?
N41 Fe2 N10 178.9(5) 1_456 1_544 ?
N38 Fe2 N10 89.6(5) 1_445 1_544 ?
N38 Fe2 N41 89.5(5) 1_445 1_456 ?
N38 Fe2 N39 89.3(6) 1_445 1_455 ?
N38 Fe2 N13 91.4(6) 1_445 1_545 ?
N39 Fe2 N10 92.5(5) 1_455 1_544 ?
N39 Fe2 N41 88.1(5) 1_455 1_456 ?
N16 Fe2 N10 91.0(6) . 1_544 ?
N16 Fe2 N41 89.9(6) . 1_456 ?
N16 Fe2 N38 178.6(6) . 1_445 ?
N16 Fe2 N39 91.9(6) . 1_455 ?
N16 Fe2 N13 87.4(6) . 1_545 ?
N13 Fe2 N10 86.9(5) 1_545 1_544 ?
N13 Fe2 N41 92.5(5) 1_545 1_456 ?
N13 Fe2 N39 179.1(6) 1_545 1_455 ?
C5 N5 Fe1 120.2(11) . . ?
C9 N5 Fe1 123.7(11) . . ?
C9 N5 C5 116.0(15) . . ?
C10 N6 N7 108.5(15) . . ?
C11 N7 N6 105.7(14) . . ?
C10 N8 N9 129.3(15) . . ?
C11 N8 N9 125.4(14) . . ?
C11 N8 C10 105.3(13) . . ?
C14 N10 Fe2 119.6(11) . 1_566 ?
C14 N10 C15 117.9(16) . . ?
C15 N10 Fe2 122.2(12) . 1_566 ?
C86 N46 Fe1 120.7(12) . . ?
C87 N46 Fe1 124.3(11) . . ?
C87 N46 C86 115.0(16) . . ?
C83 N43 N42 106.7(15) . . ?
C82 N42 N43 107.4(15) . . ?
C83 N44 N45 128.3(15) . . ?
C83 N44 C82 106.9(14) . . ?
C82 N44 N45 124.7(14) . . ?
C77 N41 Fe2 117.6(12) . 1_654 ?
C81 N41 Fe2 125.3(12) . 1_654 ?
C81 N41 C77 117.1(16) . . ?
C2 N2 Fe1 175.7(14) . . ?
C3 N3 Fe1 167.2(14) . . ?
C4 N4 Fe1 174.1(14) . . ?
C1 N1 Fe1 164.2(15) . . ?
C74 N38 Fe2 177.1(13) . 1_665 ?
C75 N39 Fe2 166.7(15) . 1_655 ?
C28 N16 Fe2 171.9(14) . . ?
C25 N13 Fe2 161.8(15) . 1_565 ?
N5 C5 C6 123.9(16) . . ?
C5 C6 C7 120.5(16) . . ?
C6 C7 C8 115.7(17) . . ?
C6 C7 C10 116.9(15) . . ?
C8 C7 C10 127.5(16) . . ?
C9 C8 C7 119.1(15) . . ?
N5 C9 C8 124.7(15) . . ?
N6 C10 N8 110.1(16) . . ?
N6 C10 C7 121.7(16) . . ?
N8 C10 C7 128.2(15) . . ?
N7 C11 N8 110.4(15) . . ?
N7 C11 C12 120.6(16) . . ?
N8 C11 C12 129.0(16) . . ?
C13 C12 C11 119.2(15) . . ?
C16 C12 C11 124.9(16) . . ?
C16 C12 C13 115.8(17) . . ?
C14 C13 C12 120.9(16) . . ?
N10 C14 C13 122.2(16) . . ?
N10 C15 C16 123.0(17) . . ?
C15 C16 C12 120.1(18) . . ?
N46 C86 C85 124.2(17) . . ?
C86 C85 C84 118.4(16) . . ?
C85 C84 C88 118.0(17) . . ?
C85 C84 C83 116.5(15) . . ?
C88 C84 C83 125.5(16) . . ?
C87 C88 C84 119.5(16) . . ?
C88 C87 N46 124.8(16) . . ?
N43 C83 C84 120.5(16) . . ?
N44 C83 N43 111.2(17) . . ?
N44 C83 C84 128.3(15) . . ?
N42 C82 N44 107.7(15) . . ?
N42 C82 C79 120.9(15) . . ?
N44 C82 C79 131.2(15) . . ?
C78 C79 C82 117.1(15) . . ?
C80 C79 C82 126.0(16) . . ?
C80 C79 C78 116.9(17) . . ?
C77 C78 C79 120.6(16) . . ?
C78 C77 N41 121.6(17) . . ?
N41 C81 C80 123.5(17) . . ?
C79 C80 C81 120.3(17) . . ?
N2 C2 Au2 177.6(17) . . ?
N3 C3 Au3 176.3(15) . . ?
N4 C4 Au4 174.8(17) . . ?
N1 C1 Au1 178.7(17) . . ?
N38 C74 Au1 177.2(14) . . ?
N39 C75 Au4 173.6(15) . . ?
N16 C28 Au3 176.1(16) . . ?
N13 C25 Au2 178.0(16) . . ?
C94 N48 C95 117(3) . . ?
C94 N48 C96 117.5(16) . . ?
C96 N48 C95 125(3) . . ?
O10 C89 C90 109.5(15) . . ?
O12 C94 N48 118(2) . . ?
C19 N11 C20 115(4) . . ?
C19 N11 C21 119(4) . . ?
C21 N11 C20 121(5) . . ?
O2 C19 N11 115(5) . . ?
C91 N47 C92 112(4) . . ?
C91 N47 C93 117(5) . . ?
C93 N47 C92 129(5) . . ?
O11 C91 N47 119(2) . . ?
C22 N12 C23 121.0(16) . . ?
C22 N12 C24 118(2) . . ?
C24 N12 C23 121(2) . . ?
O3 C22 N12 116.7(18) . . ?
O1 C17 C18 109.7(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A O1 0.89 1.97 2.70(3) 137.8 . yes
N9 H9B O2 0.89 2.17 3.03(5) 165.4 . yes
N45 H45A O10 0.89 1.91 2.69(3) 143.9 . yes
N45 H45B O11 0.89 2.19 3.05(5) 165.3 . yes
C8 H8 N9 0.95 2.55 3.15(3) 121.6 . yes
C14 H14 N38 0.95 2.58 3.11(2) 116.0 1_456 yes
C16 H16 N9 0.95 2.64 3.15(3) 114.3 . yes
C86 H86 N2 0.95 2.54 3.01(2) 110.7 . yes
C88 H88 N45 0.95 2.58 3.13(2) 117.0 . yes
C80 H80 N45 0.95 2.49 3.13(3) 124.7 . yes
O10 H10 O12 0.84 2.19 2.98(7) 157.8 . yes
C95 H95A N9 0.98 2.62 3.41(4) 138.1 1_644 yes
C19 H19 N42 0.95 2.26 3.20(5) 169.9 2_666 yes
C20 H20A O12 0.98 2.17 2.95(8) 135.6 1_466 yes
C20 H20B O2 0.98 1.96 2.69(6) 129.1 2_567 yes
C20 H20C O10 0.98 2.52 3.09(7) 117.1 1_466 yes
C91 H91 N6 0.95 2.20 3.14(4) 168.9 2_656 yes
C91 H91 N7 0.95 2.70 3.61(4) 160.2 2_656 yes
C92 H92A O1 0.98 2.51 3.14(8) 122.5 1_544 yes
C92 H92B O11 0.98 2.01 2.69(7) 124.5 2_655 yes
C92 H92C O3 0.98 2.24 2.97(7) 130.2 1_544 yes
C23 H23C N45 0.98 2.70 3.38(3) 127.0 1_566 yes
C23 H23C O11 0.98 2.51 3.33(6) 141.0 1_566 yes
O1 H1 O3 0.84 2.34 3.14(6) 157.7 . yes

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT112_1Au-158K            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         a        100 %Fit  
RESPONSE: The asymmetric unit contains two crystallographically distinct Fe 
centers with different Fe-N distances. It is consistent with the magnetic data.
;
_vrf_PLAT113_1Au-158K            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/c Check 
RESPONSE: See PLAT112
;
_vrf_PLAT342_1Au-158K            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03318 Ang.  
RESPONSE: The systematic error in the data may cause such large value.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Au-161K
_database_code_depnum_ccdc_archive 'CCDC 1942563'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Au4 Fe2 N20, 2(C2 H6 O), 4(C3 H7 N O)'
_chemical_formula_sum            'C48 H60 Au4 Fe2 N24 O6'
_chemical_formula_weight         1968.76
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.1959(3)
_cell_length_b                   12.8342(3)
_cell_length_c                   17.0951(4)
_cell_angle_alpha                111.9735(17)
_cell_angle_beta                 69.1649(17)
_cell_angle_gamma                89.9956(17)
_cell_volume                     3043.23(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9114
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      27.431
_cell_measurement_theta_min      2.553
_shelx_estimated_absorpt_T_max   0.626
_shelx_estimated_absorpt_T_min   0.289
_exptl_absorpt_coefficient_mu    10.136
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_correction_T_min  0.0040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0959 before and 0.0572 after correction. The Ratio of minimum to maximum transmission is 0.1942. 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    2.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0691
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53664
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.538
_diffrn_reflns_theta_min         3.305
_diffrn_ambient_temperature      161.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12611
_reflns_number_total             15877
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.616
_refine_diff_density_min         -3.007
_refine_diff_density_rms         0.243
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         15877
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.225
_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)+(0.0168P)²+43.6682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1330
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H95A,H95B,H95C} of C95, {H23A,H23B,H23C} of C23, {H20A,
  H20B,H20C} of C20, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H18A,H18B,H18C} of C18, {H96A,H96B,H96C} of C96, {H93A,
  H93B,H93C} of C93, {H92A,H92B,H92C} of C92, {H24A,H24B,H24C} of C24, {H90A,
  H90B,H90C} of C90, {H21A,H21B,H21C} of C21
2. Restrained distances
 O1-C17
 1.43 with sigma of 0.01
 O10-C89
 1.43 with sigma of 0.01
 C17-C18 = C89_$1-C90_$1
 1.54 with sigma of 0.01
 C19-N11 = C22_$2-N12_$2 = C94_$11-N48_$11 = C91-N47
 1.4 with sigma of 0.01
 O2-C19 = O3_$2-C22_$2 = O12_$11-C94_$11 = O11-C91
 1.21 with sigma of 0.01
 N11-C20 = N11-C21 = N12_$2-C23_$2 = N12_$2-C24_$2
 1.45 with sigma of 0.01
 N48_$11-C95_$11 = N48_$11-C96_$11
 1.45 with sigma of 0.01
 N8-N9 = N44-N45
 1.44 with sigma of 0.01
 O2-N11
 2.26 with sigma of 0.02
 C19-C20 = C19-C21 = C91-C92 = C91-C93
 2.47 with sigma of 0.02
 C20-C21 = C92-C93
 2.51 with sigma of 0.02
3. Rigid bond restraints
 O12, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, N11, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, N12, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10, C89
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11, C91, C93
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O12 \\sim C94: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O2 \\sim N11 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O3 \\sim N12 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O10 \\sim C89: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O11 \\sim C91 \\sim C93: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O12) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C91) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(C94) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5.a Riding coordinates:
 N9(H9A,H9B), N45(H45A,H45B), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C),
 C95(H95A,H95B,H95C)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C89(H89A,H89B)
5.c Me refined with riding coordinates:
 C90(H90A,H90B,H90C)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C77(H77), C78(H78), C80(H80), C81(H81), C85(H85), C86(H86), C87(H87), C88(H88),
  C19(H19), C22(H22), C94(H94), C91(H91)
5.e Tetrahedral OH refined with riding coordinates:
 O1(H1), O10(H10)
5.f Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C96(H96A,H96B,
 H96C), C93(H93A,H93B,H93C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.28835(3) -0.56009(3) -0.61032(3) 0.02908(10) Uani 1 1 d . . . . .
Au2 Au 0.78685(3) -0.54932(4) -0.61008(3) 0.02928(11) Uani 1 1 d . . . . .
Au3 Au 0.76561(3) -0.03250(3) -0.60095(3) 0.02304(10) Uani 1 1 d . . . . .
Au4 Au 0.26702(3) -0.06911(3) -0.60119(3) 0.02326(10) Uani 1 1 d . . . . .
Fe1 Fe 0.53114(8) -0.30351(10) -0.60781(9) 0.0133(2) Uani 1 1 d . . . . .
Fe2 Fe 1.03110(8) 0.19592(10) -0.60774(9) 0.0136(2) Uani 1 1 d . . . . .
N1 N 0.4531(6) -0.4314(7) -0.6245(6) 0.0259(19) Uani 1 1 d . . . . .
N2 N 0.6281(6) -0.4046(7) -0.6063(6) 0.0264(19) Uani 1 1 d . . . . .
N3 N 0.6071(6) -0.1731(7) -0.5900(6) 0.0248(18) Uani 1 1 d . . . . .
N4 N 0.4337(6) -0.2047(7) -0.6097(6) 0.0265(19) Uani 1 1 d . . . . .
N5 N 0.6005(5) -0.3551(6) -0.7504(6) 0.0189(16) Uani 1 1 d . . . . .
N6 N 0.7388(7) -0.3506(8) -1.0630(7) 0.041(3) Uani 1 1 d . . . . .
N7 N 0.7858(7) -0.3971(8) -1.1568(7) 0.039(2) Uani 1 1 d . . . . .
N8 N 0.7813(5) -0.5319(6) -1.1074(6) 0.0234(18) Uani 1 1 d D . . . .
N9 N 0.7985(7) -0.6413(6) -1.1076(6) 0.035(2) Uani 1 1 d D . . . .
H9A H 0.748400 -0.663153 -1.077826 0.042 Uiso 1 1 d R . . . .
H9B H 0.834390 -0.634732 -1.077316 0.042 Uiso 1 1 d R . . . .
N10 N 0.9629(6) -0.7108(7) -1.4637(6) 0.0237(18) Uani 1 1 d . . . . .
N13 N 0.9518(6) -0.6920(7) -0.6255(6) 0.0255(19) Uani 1 1 d . . . . .
N16 N 0.9317(6) 0.0938(7) -0.6103(6) 0.0248(18) Uani 1 1 d . . . . .
N38 N 0.1300(6) -0.6998(7) -0.6064(6) 0.0253(19) Uani 1 1 d . . . . .
N39 N 0.1082(6) 0.0830(7) -0.5891(6) 0.0230(18) Uani 1 1 d . . . . .
N41 N 0.0999(5) 0.1042(7) 0.2488(6) 0.0200(17) Uani 1 1 d . . . . .
N42 N 0.2397(8) -0.2126(8) -0.0643(7) 0.042(3) Uani 1 1 d . . . . .
N43 N 0.2868(7) -0.2605(8) -0.1580(7) 0.041(3) Uani 1 1 d . . . . .
N44 N 0.2832(6) -0.0767(6) -0.1096(6) 0.028(2) Uani 1 1 d D . . . .
N45 N 0.3003(7) 0.0323(6) -0.1099(6) 0.036(2) Uani 1 1 d D . . . .
H45A H 0.249990 0.082379 -0.082898 0.043 Uiso 1 1 d R . . . .
H45B H 0.334621 0.057519 -0.078038 0.043 Uiso 1 1 d R . . . .
N46 N 0.4628(5) -0.2528(6) -0.4647(6) 0.0209(17) Uani 1 1 d . . . . .
C1 C 0.3929(7) -0.4783(9) -0.6205(7) 0.025(2) Uani 1 1 d . . . . .
C2 C 0.6849(7) -0.4597(9) -0.6081(7) 0.026(2) Uani 1 1 d . . . . .
C3 C 0.6624(7) -0.1181(8) -0.5930(7) 0.025(2) Uani 1 1 d . . . . .
C4 C 0.3735(7) -0.1579(9) -0.6097(7) 0.025(2) Uani 1 1 d . . . . .
C5 C 0.6062(7) -0.2779(8) -0.7866(7) 0.026(2) Uani 1 1 d . . . . .
H5 H 0.578094 -0.202037 -0.746751 0.031 Uiso 1 1 calc R . . . .
C6 C 0.6506(7) -0.3019(9) -0.8785(7) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.653139 -0.243816 -0.900749 0.035 Uiso 1 1 calc R . . . .
C7 C 0.6916(7) -0.4135(8) -0.9380(7) 0.026(2) Uani 1 1 d . . . . .
C8 C 0.6852(7) -0.4934(9) -0.9003(7) 0.025(2) Uani 1 1 d . . . . .
H8 H 0.712691 -0.569972 -0.938149 0.029 Uiso 1 1 calc R . . . .
C9 C 0.6392(7) -0.4616(8) -0.8081(7) 0.026(2) Uani 1 1 d . . . . .
H9 H 0.634562 -0.518263 -0.784204 0.031 Uiso 1 1 calc R . . . .
C10 C 0.7376(7) -0.4338(8) -1.0350(7) 0.028(2) Uani 1 1 d . . . . .
C11 C 0.8114(8) -0.5062(9) -1.1827(7) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.8622(7) -0.5814(9) -1.2772(7) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.9156(8) -0.5328(9) -1.3345(8) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.919335 -0.453958 -1.310245 0.037 Uiso 1 1 calc R . . . .
C14 C 0.9627(7) -0.5981(8) -1.4258(7) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.996536 -0.562143 -1.463651 0.034 Uiso 1 1 calc R . . . .
C15 C 0.9123(9) -0.7583(10) -1.4095(8) 0.039(3) Uani 1 1 d . . . . .
H15 H 0.910481 -0.837473 -1.435512 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8621(9) -0.6977(10) -1.3169(8) 0.043(3) Uani 1 1 d . . . . .
H16 H 0.827935 -0.735603 -1.280999 0.052 Uiso 1 1 calc R . . . .
C25 C 0.8918(8) -0.6403(9) -0.6203(7) 0.029(2) Uani 1 1 d . . . . .
C28 C 0.8715(7) 0.0478(9) -0.6100(7) 0.026(2) Uani 1 1 d . . . . .
C74 C 0.1851(7) -0.6458(9) -0.6065(7) 0.027(2) Uani 1 1 d . . . . .
C75 C 0.1640(7) 0.0241(9) -0.5931(7) 0.026(2) Uani 1 1 d . . . . .
C77 C 0.1065(7) -0.0091(8) 0.2126(7) 0.026(2) Uani 1 1 d . . . . .
H77 H 0.078994 -0.045550 0.252337 0.031 Uiso 1 1 calc R . . . .
C78 C 0.1504(7) -0.0754(9) 0.1220(7) 0.028(2) Uani 1 1 d . . . . .
H78 H 0.152697 -0.155581 0.100549 0.034 Uiso 1 1 calc R . . . .
C79 C 0.1922(7) -0.0258(9) 0.0602(7) 0.026(2) Uani 1 1 d . . . . .
C80 C 0.1869(7) 0.0923(9) 0.0977(8) 0.029(2) Uani 1 1 d . . . . .
H80 H 0.215036 0.130671 0.059627 0.035 Uiso 1 1 calc R . . . .
C81 C 0.1409(7) 0.1531(9) 0.1900(7) 0.025(2) Uani 1 1 d . . . . .
H81 H 0.137656 0.233417 0.213806 0.030 Uiso 1 1 calc R . . . .
C82 C 0.2370(7) -0.1016(9) -0.0356(7) 0.029(2) Uani 1 1 d . . . . .
C83 C 0.3115(8) -0.1765(9) -0.1829(7) 0.029(2) Uani 1 1 d . . . . .
C84 C 0.3629(7) -0.1966(9) -0.2784(7) 0.027(2) Uani 1 1 d . . . . .
C85 C 0.4151(7) -0.3023(9) -0.3363(8) 0.031(2) Uani 1 1 d . . . . .
H85 H 0.418106 -0.357804 -0.312578 0.038 Uiso 1 1 calc R . . . .
C86 C 0.4625(7) -0.3274(9) -0.4272(8) 0.028(2) Uani 1 1 d . . . . .
H86 H 0.496410 -0.400994 -0.465058 0.034 Uiso 1 1 calc R . . . .
C87 C 0.4148(8) -0.1505(9) -0.4101(7) 0.032(3) Uani 1 1 d . . . . .
H87 H 0.414737 -0.095944 -0.435369 0.038 Uiso 1 1 calc R . . . .
C88 C 0.3651(9) -0.1201(10) -0.3187(9) 0.042(3) Uani 1 1 d . . . . .
H88 H 0.331918 -0.045848 -0.282674 0.050 Uiso 1 1 calc R . . . .
O1 O 0.6415(15) -0.723(2) -1.085(2) 0.244(15) Uani 1 1 d D . . . .
H1 H 0.651422 -0.791092 -1.093624 0.366 Uiso 1 1 calc R . . . .
C17 C 0.603(3) -0.714(2) -1.144(2) 0.20(2) Uani 1 1 d D . . . .
H17A H 0.544558 -0.741828 -1.128348 0.242 Uiso 1 1 calc R . . . .
H17B H 0.641214 -0.767978 -1.206584 0.242 Uiso 1 1 calc R . . . .
C18 C 0.5858(17) -0.600(2) -1.1494(17) 0.123(9) Uani 1 1 d D . . . .
H18A H 0.554998 -0.609543 -1.191133 0.184 Uiso 1 1 calc GR . . . .
H18B H 0.642952 -0.574274 -1.172033 0.184 Uiso 1 1 calc GR . . . .
H18C H 0.548509 -0.544084 -1.088497 0.184 Uiso 1 1 calc GR . . . .
O2 O 0.9124(18) -0.573(2) -0.9944(19) 0.222(11) Uani 1 1 d D U . . .
N11 N 0.9797(12) -0.6299(17) -0.9188(14) 0.134(8) Uani 1 1 d D U . . .
C19 C 0.9078(14) -0.622(3) -0.944(2) 0.147(9) Uani 1 1 d D U . . .
H19 H 0.856051 -0.654273 -0.922447 0.177 Uiso 1 1 calc R . . . .
C20 C 1.0660(12) -0.611(2) -0.9722(19) 0.142(11) Uani 1 1 d D . . . .
H20A H 1.108806 -0.655783 -0.965532 0.170 Uiso 1 1 d R . . . .
H20B H 1.069356 -0.533443 -0.939302 0.170 Uiso 1 1 d R . . . .
H20C H 1.074676 -0.629433 -1.034632 0.170 Uiso 1 1 d R . . . .
C21 C 0.973(2) -0.675(4) -0.852(3) 0.34(4) Uani 1 1 d D . . . .
H21A H 1.019730 -0.652936 -0.828022 0.513 Uiso 1 1 calc GR . . . .
H21B H 0.979167 -0.758256 -0.879823 0.513 Uiso 1 1 calc GR . . . .
H21C H 0.913977 -0.645000 -0.801285 0.513 Uiso 1 1 calc GR . . . .
O3 O 0.665(3) -0.988(3) -1.171(2) 0.32(2) Uani 1 1 d D U . . .
N12 N 0.6033(9) -1.0662(14) -1.2670(12) 0.081(4) Uani 1 1 d D U . . .
C22 C 0.6708(14) -1.075(2) -1.2357(16) 0.116(8) Uani 1 1 d D U . . .
H22 H 0.715243 -1.139260 -1.261441 0.139 Uiso 1 1 calc R . . . .
C23 C 0.5208(14) -0.9820(16) -1.2183(15) 0.135(11) Uani 1 1 d D . . . .
H23A H 0.523695 -0.937940 -1.253517 0.162 Uiso 1 1 d R . . . .
H23B H 0.471135 -1.022670 -1.218787 0.162 Uiso 1 1 d R . . . .
H23C H 0.514545 -0.934730 -1.157067 0.162 Uiso 1 1 d R . . . .
C24 C 0.6248(13) -1.1537(15) -1.3576(14) 0.100(8) Uani 1 1 d D . . . .
H24A H 0.612731 -1.226600 -1.353221 0.150 Uiso 1 1 calc GR . . . .
H24B H 0.688213 -1.160099 -1.394645 0.150 Uiso 1 1 calc GR . . . .
H24C H 0.588109 -1.133721 -1.386212 0.150 Uiso 1 1 calc GR . . . .
O10 O 0.1333(17) 0.139(2) -0.0764(19) 0.210(11) Uani 1 1 d D U . . .
H10 H 0.148347 0.198202 -0.083316 0.315 Uiso 1 1 calc R . . . .
C89 C 0.114(2) 0.067(2) -0.152(2) 0.177(12) Uani 1 1 d D U . . .
H89A H 0.167553 0.053241 -0.208050 0.212 Uiso 1 1 calc R . . . .
H89B H 0.064791 0.108629 -0.154694 0.212 Uiso 1 1 calc R . . . .
C90 C 0.0892(17) -0.048(2) -0.153(2) 0.138(11) Uani 1 1 d D . . . .
H90A H 0.077697 -0.089864 -0.208457 0.207 Uiso 1 1 calc R . . . .
H90B H 0.138373 -0.092122 -0.152722 0.207 Uiso 1 1 calc R . . . .
H90C H 0.035225 -0.036526 -0.099166 0.207 Uiso 1 1 calc R . . . .
O12 O 0.172(3) 0.311(3) -0.180(2) 0.306(16) Uani 1 1 d D U . . .
N48 N 0.1029(10) 0.2975(13) -0.2674(13) 0.087(5) Uani 1 1 d D . . . .
C94 C 0.1709(18) 0.341(3) -0.239(2) 0.154(11) Uani 1 1 d D U . . .
H94 H 0.210051 0.387657 -0.261428 0.184 Uiso 1 1 calc R . . . .
C95 C 0.0203(15) 0.2613(18) -0.2201(15) 0.134(11) Uani 1 1 d D . . . .
H95A H 0.017272 0.244059 -0.169161 0.161 Uiso 1 1 d R . . . .
H95B H -0.035028 0.296979 -0.213921 0.161 Uiso 1 1 d R . . . .
H95C H 0.024812 0.186499 -0.264711 0.161 Uiso 1 1 d R . . . .
C96 C 0.1202(14) 0.2944(15) -0.3573(15) 0.109(9) Uani 1 1 d D . . . .
H96A H 0.184816 0.284879 -0.390932 0.163 Uiso 1 1 calc GR . . . .
H96B H 0.091663 0.365763 -0.351527 0.163 Uiso 1 1 calc GR . . . .
H96C H 0.095784 0.230599 -0.390506 0.163 Uiso 1 1 calc GR . . . .
N47 N 0.4762(14) 0.2128(18) 0.0830(17) 0.129(8) Uani 1 1 d D . . . .
O11 O 0.414(2) 0.090(3) 0.008(2) 0.291(15) Uani 1 1 d D U . . .
C91 C 0.3969(18) 0.181(4) 0.072(5) 0.44(4) Uani 1 1 d D U . . .
H91 H 0.338820 0.223144 0.109906 0.529 Uiso 1 1 calc R . . . .
C93 C 0.5611(13) 0.137(2) 0.023(2) 0.159(14) Uani 1 1 d D U . . .
H93A H 0.567348 0.078841 0.046044 0.239 Uiso 1 1 calc GR . . . .
H93B H 0.610615 0.180776 0.022367 0.239 Uiso 1 1 calc GR . . . .
H93C H 0.562193 0.099717 -0.038830 0.239 Uiso 1 1 calc GR . . . .
C92 C 0.476(2) 0.320(3) 0.148(3) 0.30(3) Uani 1 1 d D . . . .
H92A H 0.485494 0.375139 0.119600 0.453 Uiso 1 1 calc GR . . . .
H92B H 0.524463 0.314806 0.168601 0.453 Uiso 1 1 calc GR . . . .
H92C H 0.418683 0.343973 0.199681 0.453 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 3.2292(6) 2_644 ?
Au1 C1 1.982(11) . ?
Au1 C74 1.996(10) . ?
Au2 C2 1.996(10) . ?
Au2 C25 1.980(11) . ?
Au3 Au4 3.0413(5) 2_654 ?
Au3 C3 1.992(10) . ?
Au3 C28 1.989(10) . ?
Au4 C4 1.997(11) . ?
Au4 C75 1.987(11) . ?
Fe1 N1 2.069(9) . ?
Fe1 N2 2.051(9) . ?
Fe1 N3 2.072(9) . ?
Fe1 N4 2.042(9) . ?
Fe1 N5 2.118(8) . ?
Fe1 N46 2.125(8) . ?
Fe2 N10 2.139(9) 1_566 ?
Fe2 N13 2.102(9) 1_565 ?
Fe2 N16 2.078(9) . ?
Fe2 N38 2.089(9) 1_665 ?
Fe2 N39 2.096(8) 1_655 ?
Fe2 N41 2.130(8) 1_654 ?
N1 C1 1.140(13) . ?
N2 C2 1.144(13) . ?
N3 C3 1.140(13) . ?
N4 C4 1.146(13) . ?
N5 C5 1.338(12) . ?
N5 C9 1.336(12) . ?
N6 N7 1.385(13) . ?
N6 C10 1.321(13) . ?
N7 C11 1.317(13) . ?
N8 N9 1.429(8) . ?
N8 C10 1.353(13) . ?
N8 C11 1.368(13) . ?
N10 C14 1.345(13) . ?
N10 C15 1.336(13) . ?
N13 C25 1.134(13) . ?
N16 C28 1.140(13) . ?
N38 C74 1.130(13) . ?
N39 C75 1.144(13) . ?
N41 C77 1.337(12) . ?
N41 C81 1.357(12) . ?
N42 N43 1.386(13) . ?
N42 C82 1.317(14) . ?
N43 C83 1.313(14) . ?
N44 N45 1.428(8) . ?
N44 C82 1.375(13) . ?
N44 C83 1.346(13) . ?
N46 C86 1.337(12) . ?
N46 C87 1.329(12) . ?
C5 C6 1.384(14) . ?
C6 C7 1.399(14) . ?
C7 C8 1.387(14) . ?
C7 C10 1.473(15) . ?
C8 C9 1.374(14) . ?
C11 C12 1.451(14) . ?
C12 C13 1.397(14) . ?
C12 C16 1.389(15) . ?
C13 C14 1.377(15) . ?
C15 C16 1.391(16) . ?
C77 C78 1.363(14) . ?
C78 C79 1.405(14) . ?
C79 C80 1.397(14) . ?
C79 C82 1.455(15) . ?
C80 C81 1.377(15) . ?
C83 C84 1.464(15) . ?
C84 C85 1.391(14) . ?
C84 C88 1.388(15) . ?
C85 C86 1.373(15) . ?
C87 C88 1.375(16) . ?
O1 C17 1.408(10) . ?
C17 C18 1.525(10) . ?
O2 C19 1.223(10) . ?
N11 C19 1.393(9) . ?
N11 C20 1.449(9) . ?
N11 C21 1.440(9) . ?
O3 C22 1.211(10) . ?
N12 C22 1.396(10) . ?
N12 C23 1.477(10) . ?
N12 C24 1.448(10) . ?
O10 C89 1.412(10) . ?
C89 C90 1.529(10) . ?
O12 C94 1.214(10) . ?
N48 C94 1.397(10) . ?
N48 C95 1.473(10) . ?
N48 C96 1.447(10) . ?
N47 C91 1.400(10) . ?
N47 C93 1.46(2) . ?
N47 C92 1.40(3) . ?
O11 C91 1.210(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au2 92.6(3) . 2_644 ?
C1 Au1 C74 177.3(4) . . ?
C74 Au1 Au2 90.1(3) . 2_644 ?
C2 Au2 Au1 91.0(3) . 2_644 ?
C25 Au2 Au1 92.5(3) . 2_644 ?
C25 Au2 C2 176.4(4) . . ?
C3 Au3 Au4 97.7(3) . 2_654 ?
C28 Au3 Au4 82.5(3) . 2_654 ?
C28 Au3 C3 177.9(4) . . ?
C4 Au4 Au3 82.5(3) . 2_654 ?
C75 Au4 Au3 97.3(3) . 2_654 ?
C75 Au4 C4 177.7(4) . . ?
N1 Fe1 N3 178.9(3) . . ?
N1 Fe1 N5 92.9(3) . . ?
N1 Fe1 N46 87.2(3) . . ?
N2 Fe1 N1 92.2(3) . . ?
N2 Fe1 N3 88.9(3) . . ?
N2 Fe1 N5 89.6(3) . . ?
N2 Fe1 N46 89.7(3) . . ?
N3 Fe1 N5 87.5(3) . . ?
N3 Fe1 N46 92.4(3) . . ?
N4 Fe1 N1 87.1(3) . . ?
N4 Fe1 N2 179.2(4) . . ?
N4 Fe1 N3 91.9(3) . . ?
N4 Fe1 N5 90.4(3) . . ?
N4 Fe1 N46 90.3(3) . . ?
N5 Fe1 N46 179.3(3) . . ?
N13 Fe2 N10 87.5(3) 1_565 1_566 ?
N13 Fe2 N41 92.5(3) 1_565 1_654 ?
N16 Fe2 N10 90.8(3) . 1_566 ?
N16 Fe2 N13 86.5(3) . 1_565 ?
N16 Fe2 N38 178.9(3) . 1_665 ?
N16 Fe2 N39 92.5(3) . 1_655 ?
N16 Fe2 N41 89.7(3) . 1_654 ?
N38 Fe2 N10 89.5(3) 1_665 1_566 ?
N38 Fe2 N13 92.4(3) 1_665 1_565 ?
N38 Fe2 N39 88.6(3) 1_665 1_655 ?
N38 Fe2 N41 90.0(3) 1_665 1_654 ?
N39 Fe2 N10 92.1(3) 1_655 1_566 ?
N39 Fe2 N13 179.0(3) 1_655 1_565 ?
N39 Fe2 N41 87.9(3) 1_655 1_654 ?
N41 Fe2 N10 179.4(3) 1_654 1_566 ?
C1 N1 Fe1 162.3(8) . . ?
C2 N2 Fe1 177.1(9) . . ?
C3 N3 Fe1 166.4(9) . . ?
C4 N4 Fe1 172.8(9) . . ?
C5 N5 Fe1 119.1(6) . . ?
C9 N5 Fe1 124.1(7) . . ?
C9 N5 C5 116.8(9) . . ?
C10 N6 N7 107.1(9) . . ?
C11 N7 N6 108.1(9) . . ?
C10 N8 N9 128.1(8) . . ?
C10 N8 C11 106.6(8) . . ?
C11 N8 N9 125.1(8) . . ?
C14 N10 Fe2 120.2(7) . 1_544 ?
C15 N10 Fe2 122.2(7) . 1_544 ?
C15 N10 C14 117.3(10) . . ?
C25 N13 Fe2 162.0(9) . 1_545 ?
C28 N16 Fe2 172.7(8) . . ?
C74 N38 Fe2 178.2(9) . 1_445 ?
C75 N39 Fe2 166.0(8) . 1_455 ?
C77 N41 Fe2 119.6(7) . 1_456 ?
C77 N41 C81 116.3(9) . . ?
C81 N41 Fe2 124.1(7) . 1_456 ?
C82 N42 N43 108.2(9) . . ?
C83 N43 N42 106.9(9) . . ?
C82 N44 N45 127.5(8) . . ?
C83 N44 N45 126.0(9) . . ?
C83 N44 C82 106.4(8) . . ?
C86 N46 Fe1 119.9(7) . . ?
C87 N46 Fe1 122.7(7) . . ?
C87 N46 C86 117.3(9) . . ?
N1 C1 Au1 178.4(9) . . ?
N2 C2 Au2 177.2(10) . . ?
N3 C3 Au3 175.5(9) . . ?
N4 C4 Au4 176.1(9) . . ?
N5 C5 C6 124.0(9) . . ?
C5 C6 C7 118.6(9) . . ?
C6 C7 C10 116.0(9) . . ?
C8 C7 C6 117.3(10) . . ?
C8 C7 C10 126.7(9) . . ?
C9 C8 C7 120.0(9) . . ?
N5 C9 C8 123.4(9) . . ?
N6 C10 N8 109.6(9) . . ?
N6 C10 C7 121.2(9) . . ?
N8 C10 C7 129.2(9) . . ?
N7 C11 N8 108.6(9) . . ?
N7 C11 C12 122.7(10) . . ?
N8 C11 C12 128.6(9) . . ?
C13 C12 C11 117.4(9) . . ?
C16 C12 C11 126.2(10) . . ?
C16 C12 C13 116.4(10) . . ?
C14 C13 C12 120.5(10) . . ?
N10 C14 C13 122.7(10) . . ?
N10 C15 C16 123.3(10) . . ?
C12 C16 C15 119.7(10) . . ?
N13 C25 Au2 179.5(11) . . ?
N16 C28 Au3 176.0(9) . . ?
N38 C74 Au1 176.1(10) . . ?
N39 C75 Au4 175.6(9) . . ?
N41 C77 C78 124.0(9) . . ?
C77 C78 C79 120.3(10) . . ?
C78 C79 C82 117.4(9) . . ?
C80 C79 C78 116.1(10) . . ?
C80 C79 C82 126.5(10) . . ?
C81 C80 C79 119.9(10) . . ?
N41 C81 C80 123.4(9) . . ?
N42 C82 N44 108.3(9) . . ?
N42 C82 C79 122.0(10) . . ?
N44 C82 C79 129.7(9) . . ?
N43 C83 N44 110.2(10) . . ?
N43 C83 C84 121.7(10) . . ?
N44 C83 C84 128.2(9) . . ?
C85 C84 C83 118.1(9) . . ?
C88 C84 C83 126.5(10) . . ?
C88 C84 C85 115.3(10) . . ?
C86 C85 C84 120.7(10) . . ?
N46 C86 C85 122.8(10) . . ?
N46 C87 C88 122.9(10) . . ?
C87 C88 C84 120.9(11) . . ?
O1 C17 C18 121(2) . . ?
C19 N11 C20 118.9(12) . . ?
C19 N11 C21 120.3(13) . . ?
C21 N11 C20 119.8(13) . . ?
O2 C19 N11 119.0(15) . . ?
C22 N12 C23 127(2) . . ?
C22 N12 C24 110.3(16) . . ?
C24 N12 C23 122.6(17) . . ?
O3 C22 N12 111(2) . . ?
O10 C89 C90 117(2) . . ?
C94 N48 C95 131(2) . . ?
C94 N48 C96 109.9(19) . . ?
C96 N48 C95 119.3(18) . . ?
O12 C94 N48 109(3) . . ?
C91 N47 C93 120.0(19) . . ?
C91 N47 C92 121(2) . . ?
C92 N47 C93 119.1(14) . . ?
O11 C91 N47 109(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A O1 0.90 1.91 2.70(2) 145.0 . yes
N9 H9B O2 0.89 2.16 3.03(3) 165.4 . yes
N45 H45A O10 0.90 1.97 2.80(2) 152.2 . yes
N45 H45B O11 0.89 2.21 3.09(3) 168.4 . yes
C8 H8 N9 0.95 2.51 3.142(14) 123.8 . yes
C14 H14 N38 0.95 2.60 3.100(14) 113.0 1_654 yes
C15 H15 N16 0.95 2.67 3.137(15) 111.0 1_544 yes
C16 H16 N9 0.95 2.61 3.135(15) 115.6 . yes
C80 H80 N45 0.95 2.51 3.143(14) 123.9 . yes
C86 H86 N2 0.95 2.58 3.072(14) 112.9 . yes
C88 H88 N45 0.95 2.59 3.128(16) 116.3 . yes
O1 H1 O3 0.84 2.34 3.13(4) 155.8 . yes
C19 H19 N42 0.95 2.31 3.19(2) 154.8 2_644 yes
C20 H20A N6 0.96 2.68 3.49(2) 142.5 2_743 yes
C20 H20B O2 0.96 2.04 2.64(3) 118.2 2_743 yes
C20 H20C O12 0.96 2.24 3.09(4) 147.1 1_644 yes
C23 H23B N45 0.96 2.64 3.36(2) 131.6 1_544 yes
C23 H23C O11 0.96 2.60 3.37(4) 137.4 1_544 yes
O10 H10 O12 0.84 2.51 3.25(4) 147.1 . yes
C90 H90B N44 0.98 2.68 3.53(2) 144.2 . yes
C95 H95B N9 0.96 2.58 3.38(2) 142.0 1_466 yes
C91 H91 N6 0.95 2.57 3.18(7) 122.6 2_654 yes
C91 H91 N7 0.95 2.69 3.54(4) 149.7 2_654 yes
C93 H93A O11 0.98 1.99 2.76(4) 133.8 2_655 yes
C93 H93B O1 0.98 2.49 3.02(4) 114.2 1_566 yes
C93 H93C O3 0.98 2.14 2.91(4) 134.7 1_566 yes

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT112_1Au-161K            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         n        100 %Fit  
RESPONSE: The asymmetric unit contains two crystallographically distinct Fe 
centers with different Fe-N distances. It is consistent with the magnetic data.
;
_vrf_PLAT113_1Au-161K            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/c Check 
RESPONSE: See PLAT112
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Au-121K
_database_code_depnum_ccdc_archive 'CCDC 1942559'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H40 Au8 Fe4 N40, 4(C2 H6 O), 8(C3 H7 N O)'
_chemical_formula_sum            'C96 H120 Au8 Fe4 N48 O12'
_chemical_formula_weight         3937.52
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   30.0968(12)
_cell_length_b                   12.8222(5)
_cell_length_c                   17.0738(7)
_cell_angle_alpha                68.1250(10)
_cell_angle_beta                 79.568(2)
_cell_angle_gamma                77.8270(10)
_cell_volume                     5938.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9666
_cell_measurement_temperature    121(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.328
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    10.388
_exptl_absorpt_correction_T_max  0.2617
_exptl_absorpt_correction_T_min  0.1771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.138
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78757
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.590
_diffrn_reflns_theta_min         0.697
_diffrn_ambient_temperature      121.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19483
_reflns_number_total             26182
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         8.339
_refine_diff_density_min         -6.075
_refine_diff_density_rms         0.325
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         26182
_refine_ls_number_restraints     239
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      1.161
_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)+367.1645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H71A,H71B,H71C} of C71, {H95A,H95B,H95C} of C95, {H23A,
  H23B,H23C} of C23, {H68A,H68B,H68C} of C68, All C(H,H) groups, All N(H,H)
  groups
 At 1.5 times of:
  All O(H) groups, {H72A,H72B,H72C} of C72, {H90A,H90B,H90C} of C90, {H92A,
  H92B,H92C} of C92, {H93A,H93B,H93C} of C93, {H96A,H96B,H96C} of C96, {H20A,
  H20B,H20C} of C20, {H21C,H21D,H21E} of C21, {H24A,H24B,H24C} of C24, {H42A,
  H42B,H42C} of C42, {H44A,H44B,H44C} of C44, {H45C,H45D,H45E} of C45, {H47A,
  H47B,H47C} of C47, {H48A,H48B,H48C} of C48, {H66A,H66B,H66C} of C66, {H69A,
  H69B,H69C} of C69, {H18A,H18B,H18C} of C18
2. Restrained distances
 O1-C17
 1.43 with sigma of 0.01
 O10-C89
 1.43 with sigma of 0.01
 O4-C41
 1.43 with sigma of 0.01
 O7-C65
 1.43 with sigma of 0.01
 C17-C18 = C89-C90 = C41-C42 = C65-C66
 1.54 with sigma of 0.01
 O2-C19 = O3-C22 = O11-C91 = O12-C94 = O5-C43 = O6-C46 = O8-C67 = O9-C70
 1.21 with sigma of 0.01
 C19-N11 = C22-N12 = C91-N47 = C94-N48 = C43-N23 = C46-N24 = C67-N35 = C70-N36
 1.4 with sigma of 0.01
 N36-C72 = N36-C71 = N23-C44 = N23-C45 = N24-C48 = N24-C47
 1.45 with sigma of 0.01
 N11-C20 = N11-C21 = N12-C23 = N12-C24
 1.45 with sigma of 0.01
 N47-C92 = N47-C93 = N48-C95 = N48-C96
 1.45 with sigma of 0.01
 N23-C44 = N23-C45 = N24-C47 = N24-C48
 1.45 with sigma of 0.01
 N35-C68 = N35-C69 = N36-C71 = N36-C72
 1.45 with sigma of 0.01
 O6-N24 = O8-N35 = O9-N36 = O11-N47 = O2-N11 = O5-N23 = O3-N12
 2.26 with sigma of 0.02
 C46-C47 = C46-C48 = C67-C68 = C67-C69 = C19-C20 = C19-C21 = C43-C44 = C43-C45
 2.47 with sigma of 0.02
 C70-C71 = C70-C72 = C91-C92 = C91-C93 = C22-C23 = C22-C24
 2.47 with sigma of 0.02
 C47-C48 = C68-C69 = C71-C72 = C92-C93 = C20-C21 = C44-C45 = C23-C24
 2.51 with sigma of 0.02
3. Rigid bond restraints
 O9, C70, N36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C22, N12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, N11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C43, N23, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C46, N24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O9 \\sim C70 \\sim N36: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O3 \\sim C22 \\sim N12: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C20 \\sim N11: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O5 \\sim C43 \\sim N23 \\sim C45: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O6 \\sim C46 \\sim N24: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C69 \\sim N35: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C19 \\sim N11 \\sim C21: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C69 \\sim N35 \\sim C67: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O12) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C91) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O11) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(O8)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N15) = Uanis(C27)
Uanis(C3) = Uanis(N3)
Uanis(C9) = Uanis(C8)
Uanis(C39) = Uanis(C40)
Uanis(C25) = Uanis(N13)
5.a Riding coordinates:
 N9(H9A,H9B), N21(H21A,H21B), N33(H33A,H33B), N45(H45A,H45B), C23(H23A,H23B,
 H23C), C68(H68A,H68B,H68C), C71(H71A,H71B,H71C), C95(H95A,H95B,H95C)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C41(H41A,H41B), C65(H65A,H65B), C89(H89A,H89B)
5.c Me refined with riding coordinates:
 C47(H47A,H47B,H47C)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39), C40(H40),
  C53(H53), C54(H54), C56(H56), C57(H57), C61(H61), C62(H62), C63(H63),
 C64(H64), C77(H77), C78(H78), C80(H80), C81(H81), C85(H85), C86(H86), C87(H87),
  C88(H88), C19(H19), C22(H22), C43(H43), C46(H46), C67(H67), C70(H70),
 C91(H91), C94(H94)
5.e Tetrahedral OH refined with riding coordinates:
 O1(H1), O4(H4), O7(H7), O10(H10)
5.f Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21C,H21D,H21E), C24(H24A,H24B,
 H24C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45C,H45D,H45E), C48(H48A,
 H48B,H48C), C66(H66A,H66B,H66C), C69(H69A,H69B,H69C), C72(H72A,H72B,H72C),
 C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C96(H96A,H96B,
 H96C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.14801(2) 0.94052(5) 0.46514(4) 0.02390(14) Uani 1 1 d . . . . .
Au2 Au 0.39683(2) 0.94955(5) 0.21598(4) 0.01806(13) Uani 1 1 d . . . . .
Au3 Au 0.38520(2) 1.46682(5) 0.21742(4) 0.01439(12) Uani 1 1 d . . . . .
Au4 Au 1.13722(2) -0.57154(5) -0.53324(4) 0.01999(13) Uani 1 1 d . . . . .
Au5 Au 0.64190(2) 0.93887(5) -0.03429(4) 0.01930(13) Uani 1 1 d . . . . .
Au6 Au 0.63089(2) 0.43439(5) -0.03244(4) 0.01401(12) Uani 1 1 d . . . . .
Au7 Au 0.88925(2) -0.04488(5) -0.28291(4) 0.02355(14) Uani 1 1 d . . . . .
Au8 Au 0.87904(2) 0.46630(5) -0.28122(4) 0.01991(13) Uani 1 1 d . . . . .
Fe1 Fe 0.26896(6) 1.19378(15) 0.34201(13) 0.0118(4) Uani 1 1 d . . . . .
Fe2 Fe 0.51544(6) 0.69648(17) 0.09201(14) 0.0105(4) Uani 1 1 d . . . . .
Fe3 Fe 0.76215(6) 0.19883(15) -0.15772(12) 0.0096(4) Uani 1 1 d . . . . .
Fe4 Fe 1.01536(7) -0.30402(17) -0.40751(15) 0.0152(4) Uani 1 1 d . . . . .
N1 N 0.2309(4) 1.0743(11) 0.3945(9) 0.021(3) Uani 1 1 d . . . . .
N2 N 0.3172(4) 1.0966(10) 0.2930(8) 0.014(2) Uani 1 1 d . . . . .
N3 N 0.3064(4) 1.3177(11) 0.2894(9) 0.017(2) Uani 1 1 d . . . . .
N4 N 0.2206(4) 1.2885(11) 0.3904(9) 0.022(3) Uani 1 1 d . . . . .
N5 N 0.3017(4) 1.1427(9) 0.4476(8) 0.010(2) Uani 1 1 d . . . . .
N6 N 0.3691(5) 1.1412(12) 0.6970(10) 0.028(3) Uani 1 1 d . . . . .
N7 N 0.3925(5) 1.0948(11) 0.7676(9) 0.026(3) Uani 1 1 d . . . . .
N8 N 0.3908(4) 0.9582(10) 0.7200(9) 0.017(3) Uani 1 1 d . . . . .
N9 N 0.3986(6) 0.8519(12) 0.7104(10) 0.031(3) Uani 1 1 d . . . . .
H9A H 0.3729 0.8304 0.7070 0.037 Uiso 1 1 d R . . . .
H9B H 0.4162 0.8581 0.6617 0.037 Uiso 1 1 d R . . . .
N10 N 0.4825(4) 0.7816(10) 0.9892(8) 0.013(2) Uani 1 1 d . . . . .
N13 N 0.4776(4) 0.8012(10) 0.1456(8) 0.0157(19) Uani 1 1 d . . . . .
N14 N 0.5627(4) 0.7932(10) 0.0435(9) 0.017(3) Uani 1 1 d . . . . .
N15 N 0.5523(4) 0.5902(9) 0.0386(8) 0.0120(17) Uani 1 1 d . . . . .
N16 N 0.4682(4) 0.6002(9) 0.1409(8) 0.014(2) Uani 1 1 d . . . . .
N17 N 0.5478(3) 0.6113(9) 0.1959(8) 0.011(2) Uani 1 1 d . . . . .
N18 N 0.6165(5) 0.2964(11) 0.4442(10) 0.029(3) Uani 1 1 d . . . . .
N19 N 0.6402(5) 0.2484(12) 0.5147(10) 0.029(3) Uani 1 1 d . . . . .
N20 N 0.6389(4) 0.4331(10) 0.4671(9) 0.018(3) Uani 1 1 d . . . . .
N21 N 0.6483(5) 0.5407(11) 0.4587(10) 0.029(3) Uani 1 1 d . . . . .
H21A H 0.6227 0.5913 0.4559 0.034 Uiso 1 1 d R . . . .
H21B H 0.6659 0.5660 0.4102 0.034 Uiso 1 1 d R . . . .
N22 N 0.7289(4) 0.2492(10) 0.7383(8) 0.015(3) Uani 1 1 d . . . . .
N25 N 0.7237(4) 0.0768(11) -0.1041(9) 0.020(3) Uani 1 1 d . . . . .
N26 N 0.8090(5) 0.1011(12) -0.2049(9) 0.025(3) Uani 1 1 d . . . . .
N27 N 0.7997(4) 0.3220(11) -0.2112(9) 0.021(3) Uani 1 1 d . . . . .
N28 N 0.7147(4) 0.2933(10) -0.1070(8) 0.013(2) Uani 1 1 d . . . . .
N29 N 0.7960(4) 0.1486(10) -0.0546(8) 0.018(3) Uani 1 1 d . . . . .
N30 N 0.8658(5) 0.1479(12) 0.1923(11) 0.034(4) Uani 1 1 d . . . . .
N31 N 0.8898(6) 0.1024(12) 0.2619(11) 0.036(4) Uani 1 1 d . . . . .
N32 N 0.8891(4) -0.0328(11) 0.2134(9) 0.022(3) Uani 1 1 d . . . . .
N33 N 0.8988(5) -0.1430(11) 0.2054(11) 0.032(4) Uani 1 1 d . . . . .
H33A H 0.8732 -0.1644 0.2010 0.039 Uiso 1 1 d R . . . .
H33B H 0.9169 -0.1369 0.1573 0.039 Uiso 1 1 d R . . . .
N34 N 0.9801(4) -0.2111(11) 0.4823(10) 0.025(3) Uani 1 1 d . . . . .
N37 N 0.9748(5) -0.1893(12) -0.3520(10) 0.027(3) Uani 1 1 d . . . . .
N38 N 0.0667(4) 0.8017(11) 0.5414(9) 0.019(3) Uani 1 1 d . . . . .
N39 N 1.0553(5) -0.4187(11) -0.4653(10) 0.026(3) Uani 1 1 d . . . . .
N40 N 0.9641(5) 0.5941(12) -0.3554(10) 0.028(3) Uani 1 1 d . . . . .
N41 N 0.0508(4) 1.6039(11) -0.2979(9) 0.021(3) Uani 1 1 d . . . . .
N42 N 0.1211(6) 1.2889(12) -0.0524(11) 0.037(4) Uani 1 1 d . . . . .
N43 N 0.1443(6) 1.2411(13) 0.0167(10) 0.034(4) Uani 1 1 d . . . . .
N44 N 0.1434(5) 1.4250(12) -0.0282(10) 0.029(3) Uani 1 1 d . . . . .
N45 N 0.1513(6) 1.5346(12) -0.0377(11) 0.038(4) Uani 1 1 d . . . . .
H45A H 0.1257 1.5851 -0.0407 0.045 Uiso 1 1 d R . . . .
H45B H 0.1688 1.5590 -0.0867 0.045 Uiso 1 1 d R . . . .
N46 N 0.2352(4) 1.2442(10) 0.2382(9) 0.019(3) Uani 1 1 d . . . . .
C1 C 0.2017(5) 1.0236(12) 0.4213(11) 0.021(3) Uani 1 1 d . . . . .
C2 C 0.3454(5) 1.0417(11) 0.2638(10) 0.015(3) Uani 1 1 d . . . . .
C3 C 0.3338(4) 1.3775(13) 0.2615(10) 0.017(2) Uani 1 1 d . . . . .
C4 C 0.1914(5) 1.3335(13) 0.4215(11) 0.021(3) Uani 1 1 d . . . . .
C5 C 0.3049(5) 1.2201(12) 0.4822(11) 0.020(3) Uani 1 1 d . . . . .
H5 H 0.2913 1.2968 0.4560 0.024 Uiso 1 1 calc R . . . .
C6 C 0.3265(5) 1.1944(12) 0.5527(11) 0.020(3) Uani 1 1 d . . . . .
H6 H 0.3280 1.2518 0.5743 0.023 Uiso 1 1 calc R . . . .
C7 C 0.3463(5) 1.0817(13) 0.5920(11) 0.019(3) Uani 1 1 d . . . . .
C8 C 0.3421(5) 1.0014(12) 0.5574(10) 0.017(2) Uani 1 1 d . . . . .
H8 H 0.3548 0.9238 0.5829 0.020 Uiso 1 1 calc R . . . .
C9 C 0.3199(5) 1.0346(12) 0.4873(10) 0.017(2) Uani 1 1 d . . . . .
H9 H 0.3172 0.9784 0.4655 0.020 Uiso 1 1 calc R . . . .
C10 C 0.3689(5) 1.0592(12) 0.6681(10) 0.020(3) Uani 1 1 d . . . . .
C11 C 0.4058(5) 0.9844(13) 0.7808(11) 0.020(3) Uani 1 1 d . . . . .
C12 C 0.4323(5) 0.9105(12) 0.8498(11) 0.018(3) Uani 1 1 d . . . . .
C13 C 0.4558(5) 0.9620(12) 0.8832(11) 0.021(3) Uani 1 1 d . . . . .
H13 H 0.4556 1.0419 0.8595 0.026 Uiso 1 1 calc R . . . .
C14 C 0.4799(5) 0.8960(11) 0.9519(10) 0.016(3) Uani 1 1 d . . . . .
H14 H 0.4956 0.9336 0.9743 0.019 Uiso 1 1 calc R . . . .
C15 C 0.4598(5) 0.7305(13) 0.9560(10) 0.018(3) Uani 1 1 d . . . . .
H15 H 0.4619 0.6500 0.9791 0.022 Uiso 1 1 calc R . . . .
C16 C 0.4335(5) 0.7915(13) 0.8886(11) 0.021(3) Uani 1 1 d . . . . .
H16 H 0.4165 0.7531 0.8692 0.025 Uiso 1 1 calc R . . . .
C25 C 0.4479(5) 0.8566(12) 0.1729(10) 0.0157(19) Uani 1 1 d . . . . .
C26 C 0.5908(5) 0.8486(13) 0.0145(11) 0.021(3) Uani 1 1 d . . . . .
C27 C 0.5802(4) 0.5300(11) 0.0106(9) 0.0120(17) Uani 1 1 d . . . . .
C28 C 0.4386(5) 0.5510(14) 0.1719(11) 0.020(3) Uani 1 1 d . . . . .
C29 C 0.5523(4) 0.4974(12) 0.2289(10) 0.015(3) Uani 1 1 d . . . . .
H29 H 0.5394 0.4602 0.2016 0.018 Uiso 1 1 calc R . . . .
C30 C 0.5741(5) 0.4307(12) 0.2993(10) 0.017(3) Uani 1 1 d . . . . .
H30 H 0.5756 0.3504 0.3196 0.020 Uiso 1 1 calc R . . . .
C31 C 0.5940(5) 0.4825(13) 0.3409(11) 0.020(3) Uani 1 1 d . . . . .
C32 C 0.5906(4) 0.6014(12) 0.3060(11) 0.017(3) Uani 1 1 d . . . . .
H32 H 0.6039 0.6404 0.3313 0.020 Uiso 1 1 calc R . . . .
C33 C 0.5677(5) 0.6625(13) 0.2346(10) 0.019(3) Uani 1 1 d . . . . .
H33 H 0.5660 0.7429 0.2120 0.023 Uiso 1 1 calc R . . . .
C34 C 0.6162(5) 0.4086(13) 0.4155(11) 0.022(3) Uani 1 1 d . . . . .
C35 C 0.6527(5) 0.3318(13) 0.5298(11) 0.021(3) Uani 1 1 d . . . . .
C36 C 0.6790(5) 0.3093(12) 0.5991(10) 0.018(3) Uani 1 1 d . . . . .
C37 C 0.7035(6) 0.2008(13) 0.6323(12) 0.026(4) Uani 1 1 d . . . . .
H37 H 0.7043 0.1453 0.6073 0.031 Uiso 1 1 calc R . . . .
C38 C 0.7261(5) 0.1749(13) 0.6993(12) 0.024(4) Uani 1 1 d . . . . .
H38 H 0.7413 0.0990 0.7218 0.029 Uiso 1 1 calc R . . . .
C39 C 0.7062(5) 0.3560(12) 0.7020(12) 0.023(2) Uani 1 1 d . . . . .
H39 H 0.7078 0.4117 0.7254 0.027 Uiso 1 1 calc R . . . .
C40 C 0.6815(5) 0.3897(13) 0.6353(11) 0.023(2) Uani 1 1 d . . . . .
H40 H 0.6664 0.4658 0.6135 0.027 Uiso 1 1 calc R . . . .
C49 C 0.6947(5) 0.0233(13) -0.0776(10) 0.020(3) Uani 1 1 d . . . . .
C50 C 0.8376(6) 0.0491(16) -0.2337(12) 0.029(4) Uani 1 1 d . . . . .
C51 C 0.8274(5) 0.3780(12) -0.2378(10) 0.018(3) Uani 1 1 d . . . . .
C52 C 0.6844(5) 0.3442(12) -0.0763(10) 0.015(3) Uani 1 1 d . . . . .
C53 C 0.8004(5) 0.2241(12) -0.0206(11) 0.019(3) Uani 1 1 d . . . . .
H53 H 0.7867 0.3009 -0.0459 0.022 Uiso 1 1 calc R . . . .
C54 C 0.8235(5) 0.1974(14) 0.0490(11) 0.024(3) Uani 1 1 d . . . . .
H54 H 0.8261 0.2553 0.0692 0.028 Uiso 1 1 calc R . . . .
C55 C 0.8429(5) 0.0860(14) 0.0893(12) 0.026(4) Uani 1 1 d . . . . .
C56 C 0.8399(5) 0.0071(13) 0.0534(12) 0.024(4) Uani 1 1 d . . . . .
H56 H 0.8547 -0.0692 0.0761 0.029 Uiso 1 1 calc R . . . .
C57 C 0.8154(6) 0.0394(13) -0.0149(11) 0.024(3) Uani 1 1 d . . . . .
H57 H 0.8119 -0.0175 -0.0353 0.029 Uiso 1 1 calc R . . . .
C58 C 0.8660(5) 0.0654(13) 0.1636(12) 0.026(4) Uani 1 1 d . . . . .
C59 C 0.9029(6) -0.0070(14) 0.2762(11) 0.026(4) Uani 1 1 d . . . . .
C60 C 0.9298(5) -0.0818(13) 0.3444(11) 0.023(3) Uani 1 1 d . . . . .
C61 C 0.9571(6) -0.0338(14) 0.3770(12) 0.028(4) Uani 1 1 d . . . . .
H61 H 0.9590 0.0450 0.3513 0.034 Uiso 1 1 calc R . . . .
C62 C 0.9807(6) -0.0982(14) 0.4442(12) 0.031(4) Uani 1 1 d . . . . .
H62 H 0.9983 -0.0626 0.4650 0.037 Uiso 1 1 calc R . . . .
C63 C 0.9553(7) -0.2578(14) 0.4516(13) 0.034(4) Uani 1 1 d . . . . .
H63 H 0.9559 -0.3377 0.4768 0.041 Uiso 1 1 calc R . . . .
C64 C 0.9283(6) -0.1988(15) 0.3850(12) 0.032(4) Uani 1 1 d . . . . .
H64 H 0.9097 -0.2362 0.3680 0.038 Uiso 1 1 calc R . . . .
C73 C 0.9433(6) -0.1343(15) -0.3259(12) 0.030(4) Uani 1 1 d . . . . .
C74 C 0.0964(5) 0.8550(14) 0.5129(12) 0.027(4) Uani 1 1 d . . . . .
C75 C 1.0839(5) -0.4798(16) -0.4888(11) 0.029(4) Uani 1 1 d . . . . .
C76 C 0.9328(5) 0.5453(12) -0.3231(11) 0.022(3) Uani 1 1 d . . . . .
C77 C 0.0544(5) 1.4896(14) -0.2644(11) 0.025(3) Uani 1 1 d . . . . .
H77 H 0.0413 1.4522 -0.2912 0.029 Uiso 1 1 calc R . . . .
C78 C 0.0759(5) 1.4248(14) -0.1940(12) 0.026(4) Uani 1 1 d . . . . .
H78 H 0.0765 1.3447 -0.1718 0.031 Uiso 1 1 calc R . . . .
C79 C 0.0972(5) 1.4762(13) -0.1543(11) 0.021(3) Uani 1 1 d . . . . .
C80 C 0.0953(6) 1.5942(15) -0.1890(12) 0.029(4) Uani 1 1 d . . . . .
H80 H 0.1098 1.6328 -0.1654 0.035 Uiso 1 1 calc R . . . .
C81 C 0.0712(6) 1.6542(14) -0.2603(11) 0.025(3) Uani 1 1 d . . . . .
H81 H 0.0692 1.7346 -0.2832 0.030 Uiso 1 1 calc R . . . .
C82 C 0.1199(6) 1.4001(13) -0.0800(11) 0.024(3) Uani 1 1 d . . . . .
C83 C 0.1571(5) 1.3239(13) 0.0309(12) 0.024(4) Uani 1 1 d . . . . .
C84 C 0.1842(5) 1.3039(15) 0.1010(12) 0.027(4) Uani 1 1 d . . . . .
C85 C 0.2094(5) 1.1953(13) 0.1342(11) 0.023(3) Uani 1 1 d . . . . .
H85 H 0.2099 1.1395 0.1098 0.028 Uiso 1 1 calc R . . . .
C86 C 0.2334(5) 1.1694(12) 0.2013(10) 0.018(3) Uani 1 1 d . . . . .
H86 H 0.2496 1.0945 0.2232 0.022 Uiso 1 1 calc R . . . .
C87 C 0.2124(6) 1.3481(14) 0.2065(11) 0.025(4) Uani 1 1 d . . . . .
H87 H 0.2137 1.4025 0.2312 0.030 Uiso 1 1 calc R . . . .
C88 C 0.1868(6) 1.3814(14) 0.1392(11) 0.026(4) Uani 1 1 d . . . . .
H88 H 0.1709 1.4570 0.1189 0.031 Uiso 1 1 calc R . . . .
O1 O 0.3112(12) 0.794(3) 0.769(2) 0.182(17) Uani 1 1 d D . . . .
H1 H 0.3170 0.7281 0.7670 0.272 Uiso 1 1 calc R . . . .
C17 C 0.306(2) 0.787(3) 0.856(2) 0.19(3) Uani 1 1 d D . . . .
H17A H 0.3361 0.7540 0.8788 0.230 Uiso 1 1 calc R . . . .
H17B H 0.2840 0.7359 0.8896 0.230 Uiso 1 1 calc R . . . .
C18 C 0.2901(10) 0.906(3) 0.862(2) 0.096(12) Uani 1 1 d D . . . .
H18A H 0.2657 0.9012 0.9093 0.145 Uiso 1 1 calc GR . . . .
H18B H 0.2786 0.9584 0.8091 0.145 Uiso 1 1 calc GR . . . .
H18C H 0.3158 0.9329 0.8727 0.145 Uiso 1 1 calc GR . . . .
O2 O 0.4541(12) 0.923(3) 0.543(2) 0.161(13) Uani 1 1 d D U . . .
N11 N 0.4894(8) 0.870(3) 0.433(2) 0.147(13) Uani 1 1 d D U . . .
C19 C 0.4538(11) 0.869(4) 0.498(3) 0.158(16) Uani 1 1 d D U . . .
H19 H 0.4298 0.8266 0.5071 0.190 Uiso 1 1 calc R . . . .
C20 C 0.5330(10) 0.896(5) 0.439(4) 0.20(2) Uani 1 1 d D U . . .
H20A H 0.5577 0.8375 0.4290 0.293 Uiso 1 1 calc GR . . . .
H20B H 0.5331 0.8984 0.4956 0.293 Uiso 1 1 calc GR . . . .
H20C H 0.5376 0.9705 0.3960 0.293 Uiso 1 1 calc GR . . . .
C21 C 0.4839(16) 0.840(5) 0.362(3) 0.23(3) Uani 1 1 d D U . . .
H21C H 0.4994 0.7627 0.3692 0.352 Uiso 1 1 calc GR . . . .
H21D H 0.4972 0.8933 0.3090 0.352 Uiso 1 1 calc GR . . . .
H21E H 0.4513 0.8453 0.3589 0.352 Uiso 1 1 calc GR . . . .
O3 O 0.352(2) 0.376(4) 0.873(3) 0.30(3) Uani 1 1 d D U . . .
N12 N 0.3003(7) 0.444(2) 0.9616(15) 0.119(10) Uani 1 1 d D U . . .
C22 C 0.3309(11) 0.459(3) 0.8873(16) 0.153(13) Uani 1 1 d D U . . .
H22 H 0.3349 0.5329 0.8489 0.183 Uiso 1 1 calc R . . . .
C23 C 0.2589(10) 0.528(2) 0.960(2) 0.15(2) Uani 1 1 d D . . . .
H23A H 0.2575 0.5751 0.9929 0.176 Uiso 1 1 d R . . . .
H23B H 0.2312 0.4975 0.9697 0.176 Uiso 1 1 d R . . . .
H23C H 0.2600 0.5798 0.9019 0.176 Uiso 1 1 d R . . . .
C24 C 0.3103(7) 0.3528(17) 1.0400(14) 0.079(11) Uani 1 1 d D . . . .
H24A H 0.3029 0.2824 1.0390 0.119 Uiso 1 1 calc GR . . . .
H24B H 0.2918 0.3714 1.0879 0.119 Uiso 1 1 calc GR . . . .
H24C H 0.3428 0.3423 1.0463 0.119 Uiso 1 1 calc GR . . . .
O4 O 0.5673(15) 0.631(3) 0.525(3) 0.24(3) Uani 1 1 d D . . . .
H4 H 0.5700 0.6915 0.5319 0.359 Uiso 1 1 calc R . . . .
C41 C 0.5440(16) 0.562(3) 0.600(2) 0.125(16) Uani 1 1 d D . . . .
H41A H 0.5127 0.6032 0.6066 0.150 Uiso 1 1 calc R . . . .
H41B H 0.5592 0.5566 0.6485 0.150 Uiso 1 1 calc R . . . .
C42 C 0.5395(12) 0.440(3) 0.611(2) 0.106(13) Uani 1 1 d D . . . .
H42A H 0.5116 0.4415 0.5883 0.160 Uiso 1 1 calc GR . . . .
H42B H 0.5378 0.3932 0.6713 0.160 Uiso 1 1 calc GR . . . .
H42C H 0.5661 0.4081 0.5799 0.160 Uiso 1 1 calc GR . . . .
O5 O 0.7026(12) 0.585(3) 0.294(2) 0.183(16) Uani 1 1 d D U . . .
N23 N 0.7385(8) 0.707(2) 0.1817(18) 0.113(9) Uani 1 1 d D U . . .
C43 C 0.7012(11) 0.682(3) 0.244(3) 0.154(17) Uani 1 1 d D U . . .
H43 H 0.6756 0.7382 0.2469 0.185 Uiso 1 1 calc R . . . .
C44 C 0.7822(9) 0.634(4) 0.194(3) 0.19(3) Uani 1 1 d D . . . .
H44A H 0.7823 0.5851 0.2544 0.291 Uiso 1 1 calc GR . . . .
H44B H 0.8067 0.6799 0.1781 0.291 Uiso 1 1 calc GR . . . .
H44C H 0.7872 0.5858 0.1593 0.291 Uiso 1 1 calc GR . . . .
C45 C 0.7341(14) 0.809(3) 0.107(2) 0.165(17) Uani 1 1 d D U . . .
H45C H 0.7622 0.8424 0.0924 0.248 Uiso 1 1 calc GR . . . .
H45D H 0.7082 0.8642 0.1188 0.248 Uiso 1 1 calc GR . . . .
H45E H 0.7287 0.7896 0.0596 0.248 Uiso 1 1 calc GR . . . .
O6 O 0.5894(14) 0.810(4) 0.5852(19) 0.203(15) Uani 1 1 d D U . . .
N24 N 0.5517(5) 0.8000(15) 0.7134(12) 0.067(6) Uani 1 1 d D U . . .
C46 C 0.5826(8) 0.847(2) 0.6431(14) 0.103(10) Uani 1 1 d D U . . .
H46 H 0.5978 0.9057 0.6407 0.124 Uiso 1 1 calc R . . . .
C47 C 0.5119(8) 0.760(3) 0.704(2) 0.14(2) Uani 1 1 d D . . . .
H47A H 0.4944 0.7306 0.7595 0.213 Uiso 1 1 calc R . . . .
H47B H 0.4926 0.8235 0.6660 0.213 Uiso 1 1 calc R . . . .
H47C H 0.5219 0.6997 0.6796 0.213 Uiso 1 1 calc R . . . .
C48 C 0.5583(7) 0.7972(19) 0.7962(12) 0.059(7) Uani 1 1 d D . . . .
H48A H 0.5906 0.7711 0.8051 0.088 Uiso 1 1 calc GR . . . .
H48B H 0.5397 0.7449 0.8403 0.088 Uiso 1 1 calc GR . . . .
H48C H 0.5491 0.8737 0.7993 0.088 Uiso 1 1 calc GR . . . .
O7 O 0.8201(12) -0.224(3) 0.278(3) 0.23(3) Uani 1 1 d D . . . .
H7 H 0.8234 -0.2919 0.2809 0.340 Uiso 1 1 calc R . . . .
C65 C 0.7907(15) -0.209(3) 0.349(2) 0.110(14) Uani 1 1 d D . . . .
H65A H 0.7992 -0.2744 0.4004 0.132 Uiso 1 1 calc R . . . .
H65B H 0.7589 -0.2101 0.3418 0.132 Uiso 1 1 calc R . . . .
C66 C 0.7922(11) -0.099(3) 0.363(2) 0.095(12) Uani 1 1 d D . . . .
H66A H 0.7676 -0.0888 0.4076 0.142 Uiso 1 1 calc GR . . . .
H66B H 0.7880 -0.0342 0.3105 0.142 Uiso 1 1 calc GR . . . .
H66C H 0.8218 -0.1033 0.3816 0.142 Uiso 1 1 calc GR . . . .
O8 O 0.9538(14) -0.077(4) 0.041(2) 0.207(18) Uani 1 1 d D U . . .
N35 N 0.9885(8) -0.126(3) -0.072(2) 0.123(11) Uani 1 1 d D U . . .
C67 C 0.9529(10) -0.127(4) -0.006(2) 0.137(15) Uani 1 1 d D U . . .
H67 H 0.9284 -0.1673 0.0010 0.164 Uiso 1 1 calc R . . . .
C68 C 1.0335(9) -0.113(5) -0.061(3) 0.18(3) Uani 1 1 d D . . . .
H68A H 1.0585 -0.1526 -0.0877 0.216 Uiso 1 1 d R . . . .
H68B H 1.0378 -0.1267 -0.0035 0.216 Uiso 1 1 d R . . . .
H68C H 1.0353 -0.0332 -0.0908 0.216 Uiso 1 1 d R . . . .
C69 C 0.9842(15) -0.166(5) -0.139(3) 0.22(3) Uani 1 1 d D U . . .
H69A H 1.0116 -0.1566 -0.1798 0.330 Uiso 1 1 calc GR . . . .
H69B H 0.9572 -0.1217 -0.1671 0.330 Uiso 1 1 calc GR . . . .
H69C H 0.9808 -0.2465 -0.1138 0.330 Uiso 1 1 calc GR . . . .
O9 O 0.8362(12) -0.486(2) 0.3347(16) 0.167(12) Uani 1 1 d D U . . .
N36 N 0.8022(5) -0.5680(14) 0.4654(11) 0.058(5) Uani 1 1 d D U . . .
C70 C 0.8340(9) -0.573(2) 0.3956(13) 0.090(8) Uani 1 1 d D U . . .
H70 H 0.8532 -0.6427 0.3958 0.108 Uiso 1 1 calc R . . . .
C71 C 0.7618(7) -0.481(2) 0.4550(19) 0.13(2) Uani 1 1 d D . . . .
H71A H 0.7635 -0.4362 0.4882 0.161 Uiso 1 1 d R . . . .
H71B H 0.7359 -0.5197 0.4804 0.161 Uiso 1 1 d R . . . .
H71C H 0.7595 -0.4354 0.3963 0.161 Uiso 1 1 d R . . . .
C72 C 0.8087(7) -0.6543(16) 0.5479(11) 0.055(6) Uani 1 1 d D . . . .
H72A H 0.8072 -0.7289 0.5460 0.083 Uiso 1 1 calc GR . . . .
H72B H 0.7846 -0.6372 0.5904 0.083 Uiso 1 1 calc GR . . . .
H72C H 0.8387 -0.6553 0.5633 0.083 Uiso 1 1 calc GR . . . .
O10 O 0.0644(13) 1.632(3) 0.015(3) 0.21(2) Uani 1 1 d D . . . .
H10 H 0.0721 1.6933 0.0114 0.310 Uiso 1 1 calc R . . . .
C89 C 0.057(2) 1.563(3) 0.102(3) 0.19(3) Uani 1 1 d D . . . .
H89A H 0.0317 1.6044 0.1306 0.228 Uiso 1 1 calc R . . . .
H89B H 0.0847 1.5500 0.1291 0.228 Uiso 1 1 calc R . . . .
C90 C 0.0441(11) 1.448(3) 0.113(2) 0.109(14) Uani 1 1 d D . . . .
H90A H 0.0711 1.4000 0.0963 0.163 Uiso 1 1 calc GR . . . .
H90B H 0.0198 1.4599 0.0783 0.163 Uiso 1 1 calc GR . . . .
H90C H 0.0333 1.4102 0.1733 0.163 Uiso 1 1 calc GR . . . .
O11 O 0.2069(12) 1.575(3) -0.207(2) 0.183(15) Uani 1 1 d D U . . .
N47 N 0.2393(8) 1.712(2) -0.313(2) 0.21(3) Uani 1 1 d D . . . .
C91 C 0.2020(10) 1.673(3) -0.255(3) 0.142(18) Uani 1 1 d D U . . .
H91 H 0.1738 1.7226 -0.2527 0.170 Uiso 1 1 calc R . . . .
C92 C 0.2825(10) 1.636(3) -0.310(4) 0.21(4) Uani 1 1 d D . . . .
H92A H 0.2869 1.5902 -0.2502 0.319 Uiso 1 1 calc GR . . . .
H92B H 0.3075 1.6801 -0.3356 0.319 Uiso 1 1 calc GR . . . .
H92C H 0.2823 1.5849 -0.3405 0.319 Uiso 1 1 calc GR . . . .
C93 C 0.2332(16) 1.819(3) -0.383(3) 0.30(6) Uani 1 1 d D . . . .
H93A H 0.2544 1.8127 -0.4328 0.447 Uiso 1 1 calc GR . . . .
H93B H 0.2395 1.8795 -0.3671 0.447 Uiso 1 1 calc GR . . . .
H93C H 0.2017 1.8359 -0.3971 0.447 Uiso 1 1 calc GR . . . .
O12 O 0.083(3) 1.817(7) 0.086(4) 0.39(5) Uani 1 1 d D U . . .
N48 N 0.0526(6) 1.7967(18) 0.2143(16) 0.072(7) Uani 1 1 d D . . . .
C94 C 0.0853(9) 1.842(3) 0.1471(17) 0.092(12) Uani 1 1 d D . . . .
H94 H 0.1064 1.8865 0.1490 0.111 Uiso 1 1 calc R . . . .
C95 C 0.0113(11) 1.755(3) 0.213(3) 0.127(16) Uani 1 1 d D . . . .
H95A H 0.0021 1.7749 0.1573 0.152 Uiso 1 1 d R . . . .
H95B H -0.0138 1.7647 0.2541 0.152 Uiso 1 1 d R . . . .
H95C H 0.0202 1.6742 0.2302 0.152 Uiso 1 1 d R . . . .
C96 C 0.0617(10) 1.796(2) 0.2949(17) 0.104(16) Uani 1 1 d D . . . .
H96A H 0.0949 1.7816 0.2973 0.156 Uiso 1 1 calc GR . . . .
H96B H 0.0476 1.7365 0.3413 0.156 Uiso 1 1 calc GR . . . .
H96C H 0.0490 1.8703 0.3006 0.156 Uiso 1 1 calc GR . . . .


_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 Au7 3.2025(10) 2_665 ?
Au1 C1 1.999(14) . ?
Au1 C74 1.967(18) . ?
Au2 Au5 3.2138(9) 2_675 ?
Au2 C2 1.987(13) . ?
Au2 C25 1.948(14) . ?
Au3 Au6 3.0212(8) 2_675 ?
Au3 C3 1.988(14) . ?
Au3 C28 2.001(15) 1_565 ?
Au4 Au8 3.0320(9) 2_754 ?
Au4 C4 2.037(14) 1_634 ?
Au4 C75 1.990(18) . ?
Au5 Au2 3.2137(9) 2_675 ?
Au5 C26 1.993(14) . ?
Au5 C49 1.987(14) 1_565 ?
Au6 Au3 3.0212(8) 2_675 ?
Au6 C27 1.961(13) . ?
Au6 C52 1.978(13) . ?
Au7 Au1 3.2026(10) 2_665 ?
Au7 C50 2.015(17) . ?
Au7 C73 1.976(19) . ?
Au8 Au4 3.0320(9) 2_754 ?
Au8 C51 1.985(14) . ?
Au8 C76 1.970(17) . ?
Fe1 N1 1.952(14) . ?
Fe1 N2 1.983(11) . ?
Fe1 N3 1.981(12) . ?
Fe1 N4 1.959(14) . ?
Fe1 N5 2.034(12) . ?
Fe1 N46 2.028(14) . ?
Fe2 N10 2.000(13) 1_554 ?
Fe2 N13 1.957(12) . ?
Fe2 N14 1.949(12) . ?
Fe2 N15 1.960(11) . ?
Fe2 N16 1.946(12) . ?
Fe2 N17 2.006(12) . ?
Fe3 N22 2.021(12) 1_554 ?
Fe3 N25 1.985(13) . ?
Fe3 N26 1.950(15) . ?
Fe3 N27 1.977(14) . ?
Fe3 N28 1.964(11) . ?
Fe3 N29 2.020(14) . ?
Fe4 N34 2.146(15) 1_554 ?
Fe4 N37 2.101(15) . ?
Fe4 N38 2.121(13) 1_644 ?
Fe4 N39 2.118(14) . ?
Fe4 N40 2.090(15) 1_545 ?
Fe4 N41 2.140(14) 1_635 ?
N1 C1 1.131(19) . ?
N2 C2 1.150(17) . ?
N3 C3 1.162(18) . ?
N4 C4 1.11(2) . ?
N5 C5 1.359(18) . ?
N5 C9 1.340(18) . ?
N6 N7 1.378(19) . ?
N6 C10 1.32(2) . ?
N7 C11 1.330(19) . ?
N8 N9 1.399(17) . ?
N8 C10 1.376(19) . ?
N8 C11 1.37(2) . ?
N9 H9A 0.8912 . ?
N9 H9B 0.8875 . ?
N10 Fe2 2.000(13) 1_556 ?
N10 C14 1.355(18) . ?
N10 C15 1.350(17) . ?
N13 C25 1.162(18) . ?
N14 C26 1.141(18) . ?
N15 C27 1.177(17) . ?
N16 C28 1.136(19) . ?
N17 C29 1.341(17) . ?
N17 C33 1.363(18) . ?
N18 N19 1.38(2) . ?
N18 C34 1.34(2) . ?
N19 C35 1.33(2) . ?
N20 N21 1.416(17) . ?
N20 C34 1.361(19) . ?
N20 C35 1.38(2) . ?
N21 H21A 0.8917 . ?
N21 H21B 0.8872 . ?
N22 Fe3 2.021(12) 1_556 ?
N22 C38 1.374(18) . ?
N22 C39 1.361(19) . ?
N25 C49 1.146(19) . ?
N26 C50 1.13(2) . ?
N27 C51 1.137(19) . ?
N28 C52 1.169(17) . ?
N29 C53 1.339(19) . ?
N29 C57 1.36(2) . ?
N30 N31 1.38(2) . ?
N30 C58 1.32(2) . ?
N31 C59 1.31(2) . ?
N32 N33 1.434(17) . ?
N32 C58 1.36(2) . ?
N32 C59 1.38(2) . ?
N33 H33A 0.8924 . ?
N33 H33B 0.8870 . ?
N34 Fe4 2.146(15) 1_556 ?
N34 C62 1.35(2) . ?
N34 C63 1.32(2) . ?
N37 C73 1.18(2) . ?
N38 Fe4 2.121(13) 1_466 ?
N38 C74 1.17(2) . ?
N39 C75 1.16(2) . ?
N40 Fe4 2.090(15) 1_565 ?
N40 C76 1.18(2) . ?
N41 Fe4 2.140(14) 1_475 ?
N41 C77 1.35(2) . ?
N41 C81 1.35(2) . ?
N42 N43 1.35(2) . ?
N42 C82 1.32(2) . ?
N43 C83 1.32(2) . ?
N44 N45 1.420(19) . ?
N44 C82 1.39(2) . ?
N44 C83 1.35(2) . ?
N45 H45A 0.8920 . ?
N45 H45B 0.8881 . ?
N46 C86 1.344(19) . ?
N46 C87 1.322(19) . ?
C4 Au4 2.037(14) 1_476 ?
C5 H5 0.9500 . ?
C5 C6 1.37(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.40(2) . ?
C7 C8 1.40(2) . ?
C7 C10 1.48(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.36(2) . ?
C9 H9 0.9500 . ?
C11 C12 1.45(2) . ?
C12 C13 1.37(2) . ?
C12 C16 1.42(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.40(2) . ?
C16 H16 0.9500 . ?
C28 Au3 2.001(15) 1_545 ?
C29 H29 0.9500 . ?
C29 C30 1.37(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.41(2) . ?
C31 C32 1.40(2) . ?
C31 C34 1.45(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(2) . ?
C33 H33 0.9500 . ?
C35 C36 1.45(2) . ?
C36 C37 1.39(2) . ?
C36 C40 1.41(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.34(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.36(2) . ?
C40 H40 0.9500 . ?
C49 Au5 1.987(14) 1_545 ?
C53 H53 0.9500 . ?
C53 C54 1.38(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.38(2) . ?
C55 C56 1.39(2) . ?
C55 C58 1.47(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(2) . ?
C57 H57 0.9500 . ?
C59 C60 1.45(2) . ?
C60 C61 1.41(2) . ?
C60 C64 1.41(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.36(3) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.40(3) . ?
C64 H64 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.37(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.40(2) . ?
C79 C80 1.40(2) . ?
C79 C82 1.46(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.41(2) . ?
C81 H81 0.9500 . ?
C83 C84 1.48(2) . ?
C84 C85 1.40(2) . ?
C84 C88 1.40(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.36(2) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.38(2) . ?
C88 H88 0.9500 . ?
O1 H1 0.8400 . ?
O1 C17 1.424(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.539(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O2 C19 1.216(10) . ?
N11 C19 1.397(9) . ?
N11 C20 1.451(9) . ?
N11 C21 1.445(9) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21D 0.9800 . ?
C21 H21E 0.9800 . ?
O3 C22 1.206(10) . ?
N12 C22 1.401(9) . ?
N12 C23 1.460(9) . ?
N12 C24 1.445(9) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9599 . ?
C23 H23B 0.9596 . ?
C23 H23C 0.9598 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O4 H4 0.8400 . ?
O4 C41 1.418(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.533(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O5 C43 1.216(10) . ?
N23 C43 1.398(9) . ?
N23 C44 1.449(7) . ?
N23 C45 1.446(7) . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45C 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
O6 C46 1.213(10) . ?
N24 C46 1.399(9) . ?
N24 C47 1.453(7) . ?
N24 C48 1.449(7) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O7 H7 0.8400 . ?
O7 C65 1.419(10) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.532(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O8 C67 1.215(10) . ?
N35 C67 1.399(10) . ?
N35 C68 1.453(9) . ?
N35 C69 1.448(9) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9599 . ?
C68 H68B 0.9601 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O9 C70 1.216(10) . ?
N36 C70 1.401(9) . ?
N36 C71 1.454(7) . ?
N36 C72 1.448(7) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9601 . ?
C71 H71B 0.9599 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O10 H10 0.8400 . ?
O10 C89 1.422(10) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.536(10) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O11 C91 1.217(10) . ?
N47 C91 1.398(9) . ?
N47 C92 1.451(10) . ?
N47 C93 1.445(9) . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O12 C94 1.210(10) . ?
N48 C94 1.399(10) . ?
N48 C95 1.461(10) . ?
N48 C96 1.448(10) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9601 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au7 92.0(5) . 2_665 ?
C74 Au1 Au7 90.5(5) . 2_665 ?
C74 Au1 C1 177.5(7) . . ?
C2 Au2 Au5 90.3(4) . 2_675 ?
C25 Au2 Au5 91.6(5) . 2_675 ?
C25 Au2 C2 178.1(6) . . ?
C3 Au3 Au6 98.2(5) . 2_675 ?
C3 Au3 C28 177.5(6) . 1_565 ?
C28 Au3 Au6 81.7(5) 1_565 2_675 ?
C4 Au4 Au8 82.8(5) 1_634 2_754 ?
C75 Au4 Au8 97.3(5) . 2_754 ?
C75 Au4 C4 179.5(7) . 1_634 ?
C26 Au5 Au2 91.4(5) . 2_675 ?
C49 Au5 Au2 91.6(5) 1_565 2_675 ?
C49 Au5 C26 176.9(7) 1_565 . ?
C27 Au6 Au3 98.3(4) . 2_675 ?
C27 Au6 C52 176.7(6) . . ?
C52 Au6 Au3 82.1(4) . 2_675 ?
C50 Au7 Au1 92.3(5) . 2_665 ?
C73 Au7 Au1 91.3(5) . 2_665 ?
C73 Au7 C50 175.3(7) . . ?
C51 Au8 Au4 98.7(5) . 2_754 ?
C76 Au8 Au4 82.5(5) . 2_754 ?
C76 Au8 C51 176.6(6) . . ?
N1 Fe1 N2 93.0(5) . . ?
N1 Fe1 N3 178.6(5) . . ?
N1 Fe1 N4 86.2(5) . . ?
N1 Fe1 N5 91.9(5) . . ?
N1 Fe1 N46 87.3(5) . . ?
N2 Fe1 N5 90.4(5) . . ?
N2 Fe1 N46 90.3(5) . . ?
N3 Fe1 N2 88.4(5) . . ?
N3 Fe1 N5 88.3(5) . . ?
N3 Fe1 N46 92.5(5) . . ?
N4 Fe1 N2 179.1(5) . . ?
N4 Fe1 N3 92.4(5) . . ?
N4 Fe1 N5 90.0(5) . . ?
N4 Fe1 N46 89.2(5) . . ?
N46 Fe1 N5 178.9(5) . . ?
N10 Fe2 N17 179.4(5) 1_554 . ?
N13 Fe2 N10 88.0(5) . 1_554 ?
N13 Fe2 N15 178.9(5) . . ?
N13 Fe2 N17 91.5(5) . . ?
N14 Fe2 N10 89.8(5) . 1_554 ?
N14 Fe2 N13 92.9(5) . . ?
N14 Fe2 N15 88.1(5) . . ?
N14 Fe2 N17 90.6(5) . . ?
N15 Fe2 N10 91.7(5) . 1_554 ?
N15 Fe2 N17 88.8(5) . . ?
N16 Fe2 N10 90.3(5) . 1_554 ?
N16 Fe2 N13 86.9(5) . . ?
N16 Fe2 N14 179.7(6) . . ?
N16 Fe2 N15 92.1(5) . . ?
N16 Fe2 N17 89.2(5) . . ?
N25 Fe3 N22 87.8(5) . 1_554 ?
N25 Fe3 N29 92.7(5) . . ?
N26 Fe3 N22 90.1(5) . 1_554 ?
N26 Fe3 N25 91.8(5) . . ?
N26 Fe3 N27 88.9(5) . . ?
N26 Fe3 N28 178.3(5) . . ?
N26 Fe3 N29 89.5(5) . . ?
N27 Fe3 N22 91.9(5) . 1_554 ?
N27 Fe3 N25 179.2(5) . . ?
N27 Fe3 N29 87.7(5) . . ?
N28 Fe3 N22 90.9(5) . 1_554 ?
N28 Fe3 N25 86.8(5) . . ?
N28 Fe3 N27 92.5(5) . . ?
N28 Fe3 N29 89.5(5) . . ?
N29 Fe3 N22 179.4(5) . 1_554 ?
N37 Fe4 N34 86.8(5) . 1_554 ?
N37 Fe4 N38 91.7(5) . 1_644 ?
N37 Fe4 N39 178.8(6) . . ?
N37 Fe4 N41 93.2(5) . 1_635 ?
N38 Fe4 N34 90.0(5) 1_644 1_554 ?
N38 Fe4 N41 89.8(5) 1_644 1_635 ?
N39 Fe4 N34 92.1(5) . 1_554 ?
N39 Fe4 N38 88.7(5) . 1_644 ?
N39 Fe4 N41 87.9(5) . 1_635 ?
N40 Fe4 N34 90.3(5) 1_545 1_554 ?
N40 Fe4 N37 87.0(5) 1_545 . ?
N40 Fe4 N38 178.7(6) 1_545 1_644 ?
N40 Fe4 N39 92.6(5) 1_545 . ?
N40 Fe4 N41 90.0(5) 1_545 1_635 ?
N41 Fe4 N34 179.7(5) 1_635 1_554 ?
C1 N1 Fe1 165.8(12) . . ?
C2 N2 Fe1 178.9(14) . . ?
C3 N3 Fe1 169.8(12) . . ?
C4 N4 Fe1 173.6(14) . . ?
C5 N5 Fe1 119.6(10) . . ?
C9 N5 Fe1 123.7(10) . . ?
C9 N5 C5 116.7(13) . . ?
C10 N6 N7 107.8(13) . . ?
C11 N7 N6 108.0(13) . . ?
C10 N8 N9 127.3(13) . . ?
C11 N8 N9 126.9(13) . . ?
C11 N8 C10 105.7(12) . . ?
N8 N9 H9A 112.7 . . ?
N8 N9 H9B 107.4 . . ?
H9A N9 H9B 107.0 . . ?
C14 N10 Fe2 120.9(9) . 1_556 ?
C15 N10 Fe2 122.6(10) . 1_556 ?
C15 N10 C14 116.4(13) . . ?
C25 N13 Fe2 165.9(12) . . ?
C26 N14 Fe2 178.8(14) . . ?
C27 N15 Fe2 169.4(11) . . ?
C28 N16 Fe2 174.3(12) . . ?
C29 N17 Fe2 119.9(9) . . ?
C29 N17 C33 116.6(13) . . ?
C33 N17 Fe2 123.5(10) . . ?
C34 N18 N19 108.0(12) . . ?
C35 N19 N18 108.1(13) . . ?
C34 N20 N21 127.7(13) . . ?
C34 N20 C35 107.3(13) . . ?
C35 N20 N21 125.0(13) . . ?
N20 N21 H21A 111.3 . . ?
N20 N21 H21B 108.0 . . ?
H21A N21 H21B 107.1 . . ?
C38 N22 Fe3 121.7(11) . 1_556 ?
C39 N22 Fe3 124.7(10) . 1_556 ?
C39 N22 C38 113.6(13) . . ?
C49 N25 Fe3 166.9(13) . . ?
C50 N26 Fe3 176.1(14) . . ?
C51 N27 Fe3 168.1(12) . . ?
C52 N28 Fe3 175.2(11) . . ?
C53 N29 Fe3 120.4(10) . . ?
C53 N29 C57 115.5(14) . . ?
C57 N29 Fe3 124.1(11) . . ?
C58 N30 N31 107.5(14) . . ?
C59 N31 N30 108.5(14) . . ?
C58 N32 N33 129.0(14) . . ?
C58 N32 C59 106.2(13) . . ?
C59 N32 N33 124.8(13) . . ?
N32 N33 H33A 110.8 . . ?
N32 N33 H33B 107.2 . . ?
H33A N33 H33B 107.3 . . ?
C62 N34 Fe4 119.4(12) . 1_556 ?
C63 N34 Fe4 123.1(12) . 1_556 ?
C63 N34 C62 117.3(16) . . ?
C73 N37 Fe4 163.0(14) . . ?
C74 N38 Fe4 176.5(12) . 1_466 ?
C75 N39 Fe4 166.4(14) . . ?
C76 N40 Fe4 173.1(13) . 1_565 ?
C77 N41 Fe4 119.8(11) . 1_475 ?
C77 N41 C81 116.9(14) . . ?
C81 N41 Fe4 123.3(11) . 1_475 ?
C82 N42 N43 108.8(14) . . ?
C83 N43 N42 107.4(14) . . ?
C82 N44 N45 126.2(14) . . ?
C83 N44 N45 128.5(15) . . ?
C83 N44 C82 105.2(14) . . ?
N44 N45 H45A 112.8 . . ?
N44 N45 H45B 106.7 . . ?
H45A N45 H45B 107.3 . . ?
C86 N46 Fe1 120.1(10) . . ?
C87 N46 Fe1 122.7(11) . . ?
C87 N46 C86 117.1(15) . . ?
N1 C1 Au1 177.1(15) . . ?
N2 C2 Au2 176.8(13) . . ?
N3 C3 Au3 174.6(13) . . ?
N4 C4 Au4 174.2(16) . 1_476 ?
N5 C5 H5 118.0 . . ?
N5 C5 C6 124.0(14) . . ?
C6 C5 H5 118.0 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(14) . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C8 117.6(15) . . ?
C6 C7 C10 115.9(13) . . ?
C8 C7 C10 126.5(14) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.9(14) . . ?
C9 C8 H8 120.1 . . ?
N5 C9 C8 123.3(13) . . ?
N5 C9 H9 118.3 . . ?
C8 C9 H9 118.3 . . ?
N6 C10 N8 109.5(14) . . ?
N6 C10 C7 121.1(14) . . ?
N8 C10 C7 129.3(13) . . ?
N7 C11 N8 109.0(13) . . ?
N7 C11 C12 122.0(14) . . ?
N8 C11 C12 129.0(13) . . ?
C13 C12 C11 116.9(14) . . ?
C13 C12 C16 117.6(14) . . ?
C16 C12 C11 125.4(14) . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.2(13) . . ?
C14 C13 H13 120.4 . . ?
N10 C14 C13 124.5(13) . . ?
N10 C14 H14 117.7 . . ?
C13 C14 H14 117.7 . . ?
N10 C15 H15 118.7 . . ?
N10 C15 C16 122.5(14) . . ?
C16 C15 H15 118.7 . . ?
C12 C16 H16 120.2 . . ?
C15 C16 C12 119.6(13) . . ?
C15 C16 H16 120.2 . . ?
N13 C25 Au2 178.2(14) . . ?
N14 C26 Au5 177.3(14) . . ?
N15 C27 Au6 174.8(12) . . ?
N16 C28 Au3 175.6(14) . 1_545 ?
N17 C29 H29 117.7 . . ?
N17 C29 C30 124.7(13) . . ?
C30 C29 H29 117.7 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(13) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C34 117.4(13) . . ?
C32 C31 C30 116.5(14) . . ?
C32 C31 C34 126.1(14) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(13) . . ?
C33 C32 H32 119.8 . . ?
N17 C33 C32 122.5(13) . . ?
N17 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
N18 C34 N20 108.5(14) . . ?
N18 C34 C31 120.8(13) . . ?
N20 C34 C31 130.7(14) . . ?
N19 C35 N20 108.1(14) . . ?
N19 C35 C36 121.7(14) . . ?
N20 C35 C36 130.0(14) . . ?
C37 C36 C35 117.9(13) . . ?
C37 C36 C40 117.5(14) . . ?
C40 C36 C35 124.6(14) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.7(15) . . ?
C38 C37 H37 120.2 . . ?
N22 C38 H38 117.4 . . ?
C37 C38 N22 125.2(15) . . ?
C37 C38 H38 117.4 . . ?
N22 C39 H39 117.3 . . ?
C40 C39 N22 125.5(14) . . ?
C40 C39 H39 117.3 . . ?
C36 C40 H40 120.8 . . ?
C39 C40 C36 118.4(14) . . ?
C39 C40 H40 120.8 . . ?
N25 C49 Au5 176.6(14) . 1_545 ?
N26 C50 Au7 178.9(17) . . ?
N27 C51 Au8 176.1(14) . . ?
N28 C52 Au6 175.6(13) . . ?
N29 C53 H53 117.9 . . ?
N29 C53 C54 124.1(14) . . ?
C54 C53 H53 117.9 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 119.9(15) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 116.7(17) . . ?
C54 C55 C58 116.0(15) . . ?
C56 C55 C58 127.2(15) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.1(15) . . ?
C57 C56 H56 120.0 . . ?
N29 C57 C56 123.5(15) . . ?
N29 C57 H57 118.3 . . ?
C56 C57 H57 118.3 . . ?
N30 C58 N32 109.5(15) . . ?
N30 C58 C55 121.3(15) . . ?
N32 C58 C55 129.2(15) . . ?
N31 C59 N32 108.2(15) . . ?
N31 C59 C60 123.4(16) . . ?
N32 C59 C60 128.2(15) . . ?
C61 C60 C59 118.6(15) . . ?
C64 C60 C59 124.5(15) . . ?
C64 C60 C61 116.8(16) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(16) . . ?
C62 C61 H61 119.3 . . ?
N34 C62 C61 122.1(16) . . ?
N34 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
N34 C63 H63 117.4 . . ?
N34 C63 C64 125.3(15) . . ?
C64 C63 H63 117.4 . . ?
C60 C64 H64 121.4 . . ?
C63 C64 C60 117.1(16) . . ?
C63 C64 H64 121.4 . . ?
N37 C73 Au7 178.3(16) . . ?
N38 C74 Au1 178.2(13) . . ?
N39 C75 Au4 173.8(15) . . ?
N40 C76 Au8 173.9(15) . . ?
N41 C77 H77 118.3 . . ?
N41 C77 C78 123.4(15) . . ?
C78 C77 H77 118.3 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C79 120.2(15) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C82 116.3(14) . . ?
C80 C79 C78 117.8(16) . . ?
C80 C79 C82 125.8(15) . . ?
C79 C80 H80 121.0 . . ?
C79 C80 C81 117.9(15) . . ?
C81 C80 H80 121.0 . . ?
N41 C81 C80 123.8(15) . . ?
N41 C81 H81 118.1 . . ?
C80 C81 H81 118.1 . . ?
N42 C82 N44 108.2(15) . . ?
N42 C82 C79 122.1(15) . . ?
N44 C82 C79 129.7(14) . . ?
N43 C83 N44 110.4(16) . . ?
N43 C83 C84 123.0(15) . . ?
N44 C83 C84 126.6(14) . . ?
C85 C84 C83 117.1(15) . . ?
C88 C84 C83 127.1(15) . . ?
C88 C84 C85 115.8(16) . . ?
C84 C85 H85 119.9 . . ?
C86 C85 C84 120.2(15) . . ?
C86 C85 H85 119.9 . . ?
N46 C86 C85 123.5(14) . . ?
N46 C86 H86 118.2 . . ?
C85 C86 H86 118.2 . . ?
N46 C87 H87 118.4 . . ?
N46 C87 C88 123.3(16) . . ?
C88 C87 H87 118.4 . . ?
C84 C88 H88 120.0 . . ?
C87 C88 C84 120.0(15) . . ?
C87 C88 H88 120.0 . . ?
C17 O1 H1 109.5 . . ?
O1 C17 H17A 109.6 . . ?
O1 C17 H17B 109.6 . . ?
O1 C17 C18 110(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 N11 C20 119.4(14) . . ?
C19 N11 C21 120.7(14) . . ?
C21 N11 C20 119.9(14) . . ?
O2 C19 N11 118.6(18) . . ?
O2 C19 H19 120.7 . . ?
N11 C19 H19 120.7 . . ?
N11 C20 H20A 109.5 . . ?
N11 C20 H20B 109.5 . . ?
N11 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N11 C21 H21C 109.5 . . ?
N11 C21 H21D 109.5 . . ?
N11 C21 H21E 109.5 . . ?
H21C C21 H21D 109.5 . . ?
H21C C21 H21E 109.5 . . ?
H21D C21 H21E 109.5 . . ?
C22 N12 C23 118.5(13) . . ?
C22 N12 C24 121.4(13) . . ?
C24 N12 C23 120.1(13) . . ?
O3 C22 N12 119.0(19) . . ?
O3 C22 H22 120.5 . . ?
N12 C22 H22 120.5 . . ?
N12 C23 H23A 115.5 . . ?
N12 C23 H23B 113.8 . . ?
N12 C23 H23C 104.7 . . ?
H23A C23 H23B 111.6 . . ?
H23A C23 H23C 105.0 . . ?
H23B C23 H23C 105.0 . . ?
N12 C24 H24A 109.5 . . ?
N12 C24 H24B 109.5 . . ?
N12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C41 O4 H4 109.5 . . ?
O4 C41 H41A 107.1 . . ?
O4 C41 H41B 107.1 . . ?
O4 C41 C42 121(3) . . ?
H41A C41 H41B 106.8 . . ?
C42 C41 H41A 107.1 . . ?
C42 C41 H41B 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 N23 C44 119.3(13) . . ?
C43 N23 C45 120.6(13) . . ?
C45 N23 C44 120.1(14) . . ?
O5 C43 N23 118.1(18) . . ?
O5 C43 H43 120.9 . . ?
N23 C43 H43 120.9 . . ?
N23 C44 H44A 109.5 . . ?
N23 C44 H44B 109.5 . . ?
N23 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N23 C45 H45C 109.5 . . ?
N23 C45 H45D 109.5 . . ?
N23 C45 H45E 109.5 . . ?
H45C C45 H45D 109.5 . . ?
H45C C45 H45E 109.5 . . ?
H45D C45 H45E 109.5 . . ?
C46 N24 C47 121.0(13) . . ?
C46 N24 C48 119.3(12) . . ?
C48 N24 C47 119.7(12) . . ?
O6 C46 N24 118.5(18) . . ?
O6 C46 H46 120.7 . . ?
N24 C46 H46 120.7 . . ?
N24 C47 H47A 109.5 . . ?
N24 C47 H47B 109.5 . . ?
N24 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N24 C48 H48A 109.5 . . ?
N24 C48 H48B 109.5 . . ?
N24 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C65 O7 H7 109.5 . . ?
O7 C65 H65A 108.7 . . ?
O7 C65 H65B 108.7 . . ?
O7 C65 C66 114(3) . . ?
H65A C65 H65B 107.6 . . ?
C66 C65 H65A 108.7 . . ?
C66 C65 H65B 108.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 N35 C68 119.1(14) . . ?
C67 N35 C69 120.1(15) . . ?
C69 N35 C68 118.8(14) . . ?
O8 C67 N35 119.0(18) . . ?
O8 C67 H67 120.5 . . ?
N35 C67 H67 120.5 . . ?
N35 C68 H68A 114.5 . . ?
N35 C68 H68B 114.2 . . ?
N35 C68 H68C 104.8 . . ?
H68A C68 H68B 111.3 . . ?
H68A C68 H68C 105.5 . . ?
H68B C68 H68C 105.5 . . ?
N35 C69 H69A 109.5 . . ?
N35 C69 H69B 109.5 . . ?
N35 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 N36 C71 120.9(12) . . ?
C70 N36 C72 119.1(11) . . ?
C72 N36 C71 119.9(12) . . ?
O9 C70 N36 117.4(16) . . ?
O9 C70 H70 121.3 . . ?
N36 C70 H70 121.3 . . ?
N36 C71 H71A 107.3 . . ?
N36 C71 H71B 106.8 . . ?
N36 C71 H71C 111.8 . . ?
H71A C71 H71B 106.7 . . ?
H71A C71 H71C 112.0 . . ?
H71B C71 H71C 112.0 . . ?
N36 C72 H72A 109.5 . . ?
N36 C72 H72B 109.5 . . ?
N36 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C89 O10 H10 109.5 . . ?
O10 C89 H89A 109.0 . . ?
O10 C89 H89B 109.0 . . ?
O10 C89 C90 113(3) . . ?
H89A C89 H89B 107.8 . . ?
C90 C89 H89A 109.0 . . ?
C90 C89 H89B 109.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 N47 C92 118.6(13) . . ?
C91 N47 C93 120.6(14) . . ?
C93 N47 C92 120.2(15) . . ?
O11 C91 N47 118.0(18) . . ?
O11 C91 H91 121.0 . . ?
N47 C91 H91 121.0 . . ?
N47 C92 H92A 109.5 . . ?
N47 C92 H92B 109.5 . . ?
N47 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N47 C93 H93A 109.5 . . ?
N47 C93 H93B 109.5 . . ?
N47 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 N48 C95 129(3) . . ?
C94 N48 C96 113(2) . . ?
C96 N48 C95 118(3) . . ?
O12 C94 N48 111(5) . . ?
O12 C94 H94 124.5 . . ?
N48 C94 H94 124.5 . . ?
N48 C95 H95A 115.5 . . ?
N48 C95 H95B 115.8 . . ?
N48 C95 H95C 103.9 . . ?
H95A C95 H95B 112.9 . . ?
H95A C95 H95C 103.2 . . ?
H95B C95 H95C 103.2 . . ?
N48 C96 H96A 109.5 . . ?
N48 C96 H96B 109.5 . . ?
N48 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9A O1 0.89 2.02 2.79(3) 144.0 .
N9 H9B O2 0.89 2.10 2.96(3) 163.1 .
N21 H21A O4 0.89 1.96 2.71(3) 142.0 .
N21 H21B O5 0.89 2.04 2.91(4) 163.7 .
N33 H33A O7 0.89 1.97 2.69(3) 137.0 .
N33 H33B O8 0.89 2.05 2.91(4) 164.3 .
N45 H45A O10 0.89 2.00 2.80(3) 148.4 .
N45 H45B O11 0.89 2.12 2.98(4) 163.9 .
C8 H8 N9 0.95 2.52 3.14(2) 123.2 .
C16 H16 N9 0.95 2.63 3.17(2) 116.0 .
C32 H32 N21 0.95 2.53 3.16(2) 123.5 .
C40 H40 N21 0.95 2.57 3.13(2) 117.4 .
C56 H56 N33 0.95 2.55 3.17(2) 123.5 .
C62 H62 N38 0.95 2.60 3.11(2) 114.2 1_645
C64 H64 N33 0.95 2.63 3.13(3) 112.9 .
C80 H80 N45 0.95 2.49 3.11(2) 123.2 .
C88 H88 N45 0.95 2.61 3.16(2) 116.9 .
C19 H19 N18 0.95 2.16 3.08(3) 165.6 2_666
C19 H19 N19 0.95 2.63 3.54(3) 162.6 2_666
C20 H20A N6 0.98 2.77 3.47(4) 129.3 2_676
C20 H20B O6 0.98 2.31 3.01(7) 127.3 .
C20 H20C O2 0.98 2.07 2.56(6) 108.7 2_676
C23 H23B N45 0.96 2.37 3.21(4) 147.2 1_546
C23 H23C O11 0.96 2.68 3.29(6) 121.8 1_546
O4 H4 O6 0.84 2.25 3.06(5) 160.9 .
C42 H42C N20 0.98 2.63 3.52(3) 150.8 .
C43 H43 N6 0.95 2.21 3.09(3) 154.6 2_676
C43 H43 N7 0.95 2.61 3.55(3) 172.1 2_676
C44 H44A O9 0.98 2.14 2.89(5) 131.7 1_565
C44 H44B N42 0.98 2.74 3.49(4) 133.7 2_675
C44 H44B O7 0.98 2.57 3.17(7) 119.9 1_565
C44 H44C O11 0.98 1.89 2.56(6) 122.4 2_675
C47 H47B O2 0.98 2.38 3.29(5) 156.1 .
O7 H7 O9 0.84 2.28 3.09(4) 161.0 .
C67 H67 N42 0.95 2.21 3.14(3) 164.1 2_665
C67 H67 N43 0.95 2.66 3.59(3) 165.4 2_665
C68 H68A O10 0.96 2.65 3.04(6) 104.9 1_635
C68 H68B O12 0.96 2.06 2.91(8) 146.7 1_635
C68 H68C O8 0.96 2.00 2.69(6) 126.3 2_755
C71 H71B N21 0.96 2.64 3.36(3) 132.0 1_545
C71 H71C O5 0.96 2.57 3.29(5) 132.2 1_545
O10 H10 O12 0.84 2.48 3.23(7) 147.8 .
C91 H91 N30 0.95 2.29 3.10(4) 143.1 2_675
C91 H91 N31 0.95 2.60 3.53(3) 165.0 2_675
C92 H92B O1 0.98 2.73 3.14(7) 106.0 1_564
C92 H92C O5 0.98 2.00 2.68(6) 125.0 2_675
C95 H95B N33 0.96 2.79 3.37(4) 120.1 1_475

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT097_1Au-121K            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       8.34 eA-3  
RESPONSE: This is a high electron density around the heavy metal atom Au. 
This is common in the Hofmann-type metal-organic framework and cannot 
be corrected by the absorption correction.
;
_vrf_PLAT112_1Au-121K            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         B         98 %Fit  
RESPONSE: The asymmetric unit contains four crystallographically distinct Fe 
centers with different Fe-N distances. It is consistent with the magnetic data.
;
_vrf_PLAT342_1Au-121K            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02705 Ang.  
RESPONSE: The systematic error in the data may cause such large value.
;
_vrf_PLAT420_1Au-121K            
;
PROBLEM: D-H Without Acceptor       O1       --H1       .     Please Check 
RESPONSE: The O1 atom in the ethanol should have the Hydrogen-bonding 
interaction with the O3 atom in the DMF. However, this DMF is disordered, 
which results in the longer distance of H1-O3.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Au-143K
_database_code_depnum_ccdc_archive 'CCDC 1942561'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H20 Au4 Fe2 N20, 4(C3 H7 N O), 2(C2 H6 O)'
_chemical_formula_sum            'C48 H60 Au4 Fe2 N24 O6'
_chemical_formula_weight         1968.76
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.0665(15)
_cell_length_b                   12.8303(13)
_cell_length_c                   17.0485(17)
_cell_angle_alpha                111.797(3)
_cell_angle_beta                 68.931(3)
_cell_angle_gamma                89.988(3)
_cell_volume                     3008.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9746
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    10.253
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1408 before and 0.0858 after correction. The Ratio of minimum to maximum transmission is 0.4877. 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    2.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            73519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.727
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      143.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11073
_reflns_number_total             13979
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         7.053
_refine_diff_density_min         -7.596
_refine_diff_density_rms         0.496
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13979
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.1449
_refine_ls_R_factor_gt           0.1187
_refine_ls_restrained_S_all      1.254
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+473.4879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2730
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H23A,H23B,H23C} of C23, {H92A,H92B,H92C} of C92, All C(H,
  H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H24A,H24B,H24C} of C24, {H93A,H93B,H93C} of C93, {H96A,
  H96B,H96C} of C96, {H95A,H95B,H95C} of C95, {H20A,H20B,H20C} of C20, {H21A,
  H21B,H21C} of C21, {H18A,H18B,H18C} of C18, {H90A,H90B,H90C} of C90
2. Restrained distances
 O1-C17
 1.43 with sigma of 0.01
 O10-C89
 1.43 with sigma of 0.01
 C17-C18 = C89-C90
 1.54 with sigma of 0.01
 C19-O2 = O3-C22 = C91-O11 = O12-C94
 1.21 with sigma of 0.01
 N11-C20 = N11-C21 = N12-C23 = N12-C24
 1.45 with sigma of 0.01
 N47-C92 = N47-C93 = N48-C95 = N48-C96
 1.45 with sigma of 0.01
 C94-N48
 1.4 with sigma of 0.01
 C20-C21
 2.51 with sigma of 0.02
 C94-C96
 2.47 with sigma of 0.02
 C92-C93
 2.51 with sigma of 0.02
3. Rigid bond restraints
 O1, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O10, C89, C90
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, O2, N11, C21, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C91, O11, N47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, C94, N48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C22, N12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O10 \\sim C89 \\sim C90: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C19 \\sim O2 \\sim N11 \\sim C21 \\sim C20: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C91 \\sim O11 \\sim N47: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O12 \\sim C94 \\sim N48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O3 \\sim C22 \\sim N12: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C19) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(O3) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C87) = Uanis(C88)
Uanis(C9) = Uanis(C8)
Uanis(C15) = Uanis(C16)
Uanis(N2) = Uanis(C2)
Uanis(N16) = Uanis(C28)
Uanis(C75) = Uanis(N39)
Uanis(C84) = Uanis(C85)
Uanis(C74) = Uanis(N38)
5.a Riding coordinates:
 N9(H9A,H9B), N45(H45A,H45B), C20(H20A,H20B,H20C), C92(H92A,H92B,H92C),
 C23(H23A,H23B,H23C)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C89(H89A,H89B)
5.c Me refined with riding coordinates:
 C93(H93A,H93B,H93C)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C86(H86), C85(H85), C88(H88), C87(H87), C78(H78), C77(H77), C81(H81), C80(H80),
  C19(H19), C91(H91), C22(H22), C94(H94)
5.e Tetrahedral OH refined with riding coordinates:
 O1(H1), O10(H10)
5.f Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C90(H90A,H90B,H90C), C24(H24A,H24B,
 H24C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Au2 Au 0.21671(7) 0.54669(8) 0.60909(7) 0.0226(2) Uani 1 1 d . . . . .
Au1 Au 0.70710(7) 0.55893(8) 0.61096(7) 0.0221(2) Uani 1 1 d . . . . .
Au3 Au 0.23793(6) 0.03344(8) 0.60007(7) 0.0173(2) Uani 1 1 d . . . . .
Au4 Au 0.72967(7) 0.07047(8) 0.60203(7) 0.0185(2) Uani 1 1 d . . . . .
Fe1 Fe 0.4682(2) 0.3034(3) 0.6078(2) 0.0089(6) Uani 1 1 d . . . . .
Fe2 Fe -0.0313(2) -0.1961(3) 0.6079(2) 0.0105(6) Uani 1 1 d . . . . .
N5 N 0.4029(13) 0.3536(17) 0.7461(16) 0.020(4) Uani 1 1 d . . . . .
N6 N 0.266(2) 0.352(2) 1.0614(17) 0.039(7) Uani 1 1 d . . . . .
N7 N 0.2178(17) 0.399(2) 1.1550(17) 0.033(6) Uani 1 1 d . . . . .
N8 N 0.2203(14) 0.5328(17) 1.1044(15) 0.020(4) Uani 1 1 d . . . . .
N9 N 0.2041(18) 0.6404(19) 1.1045(18) 0.034(6) Uani 1 1 d . . . . .
H9A H 0.2543 0.6622 1.0747 0.040 Uiso 1 1 d R . . . .
H9B H 0.1683 0.6338 1.0742 0.040 Uiso 1 1 d R . . . .
N10 N 0.0370(16) 0.7103(18) 1.4633(16) 0.024(5) Uani 1 1 d . . . . .
N46 N 0.5343(14) 0.2544(15) 0.4707(14) 0.018(4) Uani 1 1 d . . . . .
N43 N 0.7132(19) 0.258(2) 0.1597(17) 0.037(6) Uani 1 1 d . . . . .
N42 N 0.7592(18) 0.210(2) 0.0650(17) 0.035(6) Uani 1 1 d . . . . .
N44 N 0.7153(18) 0.0754(19) 0.1140(16) 0.033(6) Uani 1 1 d . . . . .
N45 N 0.6985(19) -0.0334(18) 0.1126(16) 0.033(6) Uani 1 1 d . . . . .
H45A H 0.7489 -0.0835 0.0856 0.039 Uiso 1 1 d R . . . .
H45B H 0.6642 -0.0586 0.0808 0.039 Uiso 1 1 d R . . . .
N41 N 0.8988(14) -0.1051(16) -0.2472(15) 0.018(4) Uani 1 1 d . . . . .
N2 N 0.3735(15) 0.4013(17) 0.6068(13) 0.019(3) Uani 1 1 d . . . . .
N3 N 0.3949(15) 0.1792(18) 0.5904(15) 0.023(5) Uani 1 1 d . . . . .
N4 N 0.5641(14) 0.2090(16) 0.6092(15) 0.020(4) Uani 1 1 d . U . . .
N1 N 0.5450(15) 0.425(2) 0.6237(14) 0.024(5) Uani 1 1 d . . . . .
N38 N 0.8675(13) 0.6981(17) 0.6072(14) 0.018(3) Uani 1 1 d . . . . .
N39 N 0.8902(16) -0.0813(17) 0.5882(14) 0.022(3) Uani 1 1 d . . . . .
N16 N 0.0703(13) -0.0939(18) 0.6097(15) 0.019(3) Uani 1 1 d . . . . .
N13 N 0.0493(15) 0.6893(17) 0.6247(15) 0.022(5) Uani 1 1 d . . . . .
C5 C 0.3928(19) 0.276(2) 0.784(2) 0.028(6) Uani 1 1 d . . . . .
H5 H 0.4158 0.1985 0.7437 0.034 Uiso 1 1 calc R . . . .
C6 C 0.351(2) 0.302(2) 0.8751(18) 0.030(6) Uani 1 1 d . . . . .
H6 H 0.3498 0.2447 0.8980 0.036 Uiso 1 1 calc R . . . .
C7 C 0.3116(19) 0.413(2) 0.935(2) 0.028(6) Uani 1 1 d . . . . .
C8 C 0.3204(17) 0.493(2) 0.8958(18) 0.020(4) Uani 1 1 d . . . . .
H8 H 0.2944 0.5698 0.9336 0.024 Uiso 1 1 calc R . . . .
C9 C 0.3664(17) 0.461(2) 0.8025(18) 0.020(4) Uani 1 1 d . . . . .
H9 H 0.3720 0.5168 0.7780 0.024 Uiso 1 1 calc R . . . .
C10 C 0.2649(17) 0.433(2) 1.0324(17) 0.021(5) Uani 1 1 d . . . . .
C11 C 0.191(2) 0.507(2) 1.1802(19) 0.027(6) Uani 1 1 d . . . . .
C12 C 0.1390(19) 0.581(2) 1.2743(19) 0.025(6) Uani 1 1 d . . . . .
C13 C 0.087(2) 0.532(2) 1.3331(18) 0.031(7) Uani 1 1 d . . . . .
H13 H 0.0883 0.4521 1.3098 0.038 Uiso 1 1 calc R . . . .
C14 C 0.0351(19) 0.597(2) 1.4241(19) 0.030(7) Uani 1 1 d . . . . .
H14 H -0.0031 0.5610 1.4603 0.036 Uiso 1 1 calc R . . . .
C15 C 0.090(2) 0.758(2) 1.408(2) 0.036(5) Uani 1 1 d . . . . .
H15 H 0.0905 0.8375 1.4337 0.044 Uiso 1 1 calc R . . . .
C16 C 0.143(2) 0.698(2) 1.315(2) 0.036(5) Uani 1 1 d . . . . .
H16 H 0.1804 0.7351 1.2799 0.044 Uiso 1 1 calc R . . . .
C86 C 0.5390(19) 0.327(2) 0.428(2) 0.026(6) Uani 1 1 d . . . . .
H86 H 0.5054 0.4011 0.4649 0.032 Uiso 1 1 calc R . . . .
C85 C 0.5872(19) 0.303(2) 0.3384(19) 0.027(4) Uani 1 1 d . . . . .
H85 H 0.5883 0.3599 0.3148 0.032 Uiso 1 1 calc R . . . .
C84 C 0.6350(19) 0.194(2) 0.2811(19) 0.027(4) Uani 1 1 d . . . . .
C88 C 0.6313(19) 0.118(2) 0.323(2) 0.030(4) Uani 1 1 d . . . . .
H88 H 0.6633 0.0434 0.2869 0.036 Uiso 1 1 calc R . . . .
C87 C 0.5841(19) 0.149(2) 0.411(2) 0.030(4) Uani 1 1 d . . . . .
H87 H 0.5845 0.0941 0.4357 0.036 Uiso 1 1 calc R . . . .
C83 C 0.686(2) 0.175(2) 0.187(2) 0.029(6) Uani 1 1 d . . . . .
C82 C 0.7627(17) 0.100(2) 0.0387(17) 0.024(6) Uani 1 1 d . . . . .
C79 C 0.8068(18) 0.024(2) -0.0589(18) 0.023(5) Uani 1 1 d . . . . .
C78 C 0.849(2) 0.074(2) -0.1200(18) 0.026(6) Uani 1 1 d . . . . .
H78 H 0.8463 0.1540 -0.0978 0.031 Uiso 1 1 calc R . . . .
C77 C 0.8943(18) 0.009(2) -0.211(2) 0.027(6) Uani 1 1 d . . . . .
H77 H 0.9235 0.0459 -0.2509 0.032 Uiso 1 1 calc R . . . .
C81 C 0.858(2) -0.154(2) -0.189(2) 0.028(6) Uani 1 1 d . . . . .
H81 H 0.8606 -0.2342 -0.2129 0.033 Uiso 1 1 calc R . . . .
C80 C 0.813(2) -0.093(2) -0.094(2) 0.032(7) Uani 1 1 d . . . . .
H80 H 0.7862 -0.1307 -0.0545 0.038 Uiso 1 1 calc R . . . .
C2 C 0.3166(17) 0.454(2) 0.6076(16) 0.019(3) Uani 1 1 d . . . . .
C3 C 0.3379(17) 0.123(2) 0.5934(17) 0.019(5) Uani 1 1 d . . . . .
C4 C 0.6229(18) 0.1612(19) 0.6121(17) 0.020(5) Uani 1 1 d . U . . .
C1 C 0.6022(18) 0.474(2) 0.6191(19) 0.022(5) Uani 1 1 d . . . . .
C74 C 0.8110(15) 0.646(2) 0.6083(17) 0.018(3) Uani 1 1 d . . . . .
C75 C 0.8330(19) -0.023(2) 0.5924(17) 0.022(3) Uani 1 1 d . . . . .
C28 C 0.1327(16) -0.047(2) 0.6086(18) 0.019(3) Uani 1 1 d . . . . .
C25 C 0.1088(16) 0.6361(19) 0.6185(17) 0.018(5) Uani 1 1 d . . . . .
C19 C 0.089(7) 0.629(8) 0.944(6) 0.172(18) Uani 1 1 d D U . . .
H19 H 0.1346 0.6738 0.9316 0.207 Uiso 1 1 calc R . . . .
N11 N 0.023(4) 0.627(7) 0.910(5) 0.168(18) Uani 1 1 d D U . . .
O2 O 0.092(5) 0.577(6) 0.990(5) 0.187(19) Uani 1 1 d D U . . .
C20 C -0.064(5) 0.613(7) 0.967(6) 0.17(2) Uani 1 1 d D U . . .
H20A H -0.1113 0.6675 0.9727 0.262 Uiso 1 1 d R . . . .
H20B H -0.0657 0.6261 1.0277 0.262 Uiso 1 1 d R . . . .
H20C H -0.0756 0.5355 0.9382 0.262 Uiso 1 1 d R . . . .
C21 C 0.029(6) 0.669(8) 0.840(5) 0.18(2) Uani 1 1 d D U . . .
H21A H -0.0201 0.7311 0.8643 0.272 Uiso 1 1 calc GR . . . .
H21B H 0.0250 0.6068 0.7868 0.272 Uiso 1 1 calc GR . . . .
H21C H 0.0872 0.6957 0.8206 0.272 Uiso 1 1 calc GR . . . .
O1 O 0.363(4) 0.711(5) 1.077(4) 0.17(2) Uani 1 1 d D U . . .
H1 H 0.3534 0.7766 1.0789 0.257 Uiso 1 1 calc R . . . .
C17 C 0.384(6) 0.720(5) 1.154(5) 0.16(2) Uani 1 1 d D U . . .
H17A H 0.3306 0.7620 1.2105 0.188 Uiso 1 1 calc R . . . .
H17B H 0.4339 0.7648 1.1548 0.188 Uiso 1 1 calc R . . . .
C18 C 0.411(5) 0.605(5) 1.155(5) 0.123(19) Uani 1 1 d D U . . .
H18A H 0.4268 0.5449 1.0941 0.184 Uiso 1 1 calc GR . . . .
H18B H 0.3608 0.5889 1.1998 0.184 Uiso 1 1 calc GR . . . .
H18C H 0.4637 0.6098 1.1721 0.184 Uiso 1 1 calc GR . . . .
O10 O 0.856(4) -0.136(5) 0.092(5) 0.174(19) Uani 1 1 d D U . . .
H10 H 0.8563 -0.1983 0.0974 0.261 Uiso 1 1 calc R . . . .
C89 C 0.907(6) -0.066(5) 0.138(6) 0.16(2) Uani 1 1 d D U . . .
H89A H 0.9706 -0.1040 0.1042 0.190 Uiso 1 1 calc R . . . .
H89B H 0.8875 -0.0710 0.1991 0.190 Uiso 1 1 calc R . . . .
C90 C 0.908(5) 0.060(5) 0.156(6) 0.14(2) Uani 1 1 d D U . . .
H90A H 0.8786 0.0798 0.1211 0.212 Uiso 1 1 calc GR . . . .
H90B H 0.9703 0.0748 0.1374 0.212 Uiso 1 1 calc GR . . . .
H90C H 0.8750 0.1063 0.2218 0.212 Uiso 1 1 calc GR . . . .
C91 C 0.405(7) 0.181(5) 0.051(6) 0.17(2) Uani 1 1 d D U . . .
H91 H 0.3558 0.2351 0.0661 0.207 Uiso 1 1 calc R . . . .
N47 N 0.474(4) 0.211(5) 0.080(5) 0.14(2) Uani 1 1 d D U . . .
O11 O 0.411(4) 0.081(5) 0.005(5) 0.21(3) Uani 1 1 d D U . . .
C92 C 0.563(5) 0.143(6) 0.031(5) 0.16(3) Uani 1 1 d D U . . .
H92A H 0.6049 0.1962 0.0374 0.197 Uiso 1 1 d R . . . .
H92B H 0.5666 0.0999 0.0651 0.197 Uiso 1 1 d R . . . .
H92C H 0.5747 0.0965 -0.0323 0.197 Uiso 1 1 d R . . . .
C93 C 0.460(7) 0.317(8) 0.159(7) 0.30(8) Uani 1 1 d D U . . .
H93A H 0.5149 0.3264 0.1708 0.453 Uiso 1 1 calc R . . . .
H93B H 0.4434 0.3807 0.1458 0.453 Uiso 1 1 calc R . . . .
H93C H 0.4105 0.3151 0.2125 0.453 Uiso 1 1 calc R . . . .
O3 O 0.331(4) 0.988(5) 1.178(4) 0.150(17) Uani 1 1 d D U . . .
N12 N 0.398(2) 1.067(3) 1.266(3) 0.077(10) Uani 1 1 d D U . . .
C22 C 0.325(3) 1.080(5) 1.236(4) 0.097(14) Uani 1 1 d D U . . .
H22 H 0.2830 1.1461 1.2585 0.116 Uiso 1 1 calc R . . . .
C23 C 0.479(3) 0.982(4) 1.219(4) 0.13(3) Uani 1 1 d D . . . .
H23A H 0.4588 0.9164 1.2301 0.156 Uiso 1 1 d R . . . .
H23B H 0.5162 1.0099 1.2524 0.156 Uiso 1 1 d R . . . .
H23C H 0.5079 0.9665 1.1547 0.156 Uiso 1 1 d R . . . .
C24 C 0.380(3) 1.152(3) 1.357(3) 0.074(15) Uani 1 1 d D . . . .
H24A H 0.4139 1.2149 1.3517 0.111 Uiso 1 1 calc GR . . . .
H24B H 0.3995 1.1184 1.3916 0.111 Uiso 1 1 calc GR . . . .
H24C H 0.3155 1.1816 1.3886 0.111 Uiso 1 1 calc GR . . . .
O12 O 0.822(5) -0.310(7) 0.180(5) 0.21(3) Uani 1 1 d D U . . .
N48 N 0.895(2) -0.297(4) 0.271(3) 0.097(14) Uani 1 1 d D U . . .
C94 C 0.834(3) -0.346(6) 0.232(4) 0.117(17) Uani 1 1 d D U . . .
H94 H 0.8026 -0.4033 0.2466 0.141 Uiso 1 1 calc R . . . .
C95 C 0.977(3) -0.260(5) 0.225(5) 0.15(4) Uani 1 1 d D . . . .
H95A H 1.0216 -0.3261 0.1771 0.229 Uiso 1 1 calc GR . . . .
H95B H 1.0024 -0.2161 0.2693 0.229 Uiso 1 1 calc GR . . . .
H95C H 0.9630 -0.2119 0.1965 0.229 Uiso 1 1 calc GR . . . .
C96 C 0.883(4) -0.292(4) 0.361(4) 0.18(5) Uani 1 1 d D . . . .
H96A H 0.8180 -0.2789 0.3986 0.270 Uiso 1 1 calc GR . . . .
H96B H 0.9112 -0.2306 0.3903 0.270 Uiso 1 1 calc GR . . . .
H96C H 0.9102 -0.3647 0.3549 0.270 Uiso 1 1 calc GR . . . .


_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
Au2 Au1 3.2141(15) 2_666 ?
Au2 C2 1.98(2) . ?
Au2 C25 2.00(2) . ?
Au1 Au2 3.2141(15) 2_666 ?
Au1 C1 2.00(2) . ?
Au1 C74 2.00(2) . ?
Au3 Au4 3.0361(14) 2_656 ?
Au3 C3 1.97(2) . ?
Au3 C28 1.97(2) . ?
Au4 Au3 3.0361(14) 2_656 ?
Au4 C4 1.99(3) . ?
Au4 C75 1.97(3) . ?
Fe1 N5 2.04(2) . ?
Fe1 N46 2.03(2) . ?
Fe1 N2 1.98(2) . ?
Fe1 N3 1.98(2) . ?
Fe1 N4 1.97(2) . ?
Fe1 N1 1.99(2) . ?
Fe2 N10 2.14(2) 1_544 ?
Fe2 N41 2.14(2) 1_456 ?
Fe2 N38 2.12(2) 1_445 ?
Fe2 N39 2.13(2) 1_455 ?
Fe2 N16 2.09(2) . ?
Fe2 N13 2.12(2) 1_545 ?
N5 C5 1.35(3) . ?
N5 C9 1.33(3) . ?
N6 N7 1.38(3) . ?
N6 C10 1.31(4) . ?
N7 C11 1.31(4) . ?
N8 N9 1.40(3) . ?
N8 C10 1.36(3) . ?
N8 C11 1.37(3) . ?
N10 Fe2 2.14(2) 1_566 ?
N10 C14 1.37(3) . ?
N10 C15 1.36(4) . ?
N46 C86 1.36(3) . ?
N46 C87 1.37(3) . ?
N43 N42 1.39(3) . ?
N43 C83 1.33(3) . ?
N42 C82 1.31(3) . ?
N44 N45 1.42(3) . ?
N44 C83 1.34(4) . ?
N44 C82 1.39(3) . ?
N41 Fe2 2.14(2) 1_654 ?
N41 C77 1.36(3) . ?
N41 C81 1.34(3) . ?
N2 C2 1.13(3) . ?
N3 C3 1.17(3) . ?
N4 C4 1.15(3) . ?
N1 C1 1.11(3) . ?
N38 Fe2 2.12(2) 1_665 ?
N38 C74 1.13(3) . ?
N39 Fe2 2.13(2) 1_655 ?
N39 C75 1.15(3) . ?
N16 C28 1.17(3) . ?
N13 Fe2 2.12(2) 1_565 ?
N13 C25 1.12(3) . ?
C5 C6 1.36(4) . ?
C6 C7 1.39(4) . ?
C7 C8 1.39(3) . ?
C7 C10 1.48(4) . ?
C8 C9 1.38(4) . ?
C11 C12 1.44(4) . ?
C12 C13 1.40(4) . ?
C12 C16 1.41(4) . ?
C13 C14 1.38(4) . ?
C15 C16 1.39(4) . ?
C86 C85 1.36(4) . ?
C85 C84 1.40(4) . ?
C84 C88 1.39(4) . ?
C84 C83 1.44(4) . ?
C88 C87 1.32(4) . ?
C82 C79 1.47(4) . ?
C79 C78 1.39(3) . ?
C79 C80 1.38(3) . ?
C78 C77 1.37(4) . ?
C81 C80 1.41(4) . ?
C19 N11 1.38(10) . ?
C19 O2 1.213(10) . ?
N11 C20 1.451(10) . ?
N11 C21 1.450(10) . ?
O1 C17 1.428(10) . ?
C17 C18 1.540(10) . ?
O10 C89 1.428(10) . ?
C89 C90 1.537(10) . ?
C91 N47 1.38(11) . ?
C91 O11 1.211(10) . ?
N47 C92 1.451(10) . ?
N47 C93 1.449(10) . ?
O3 C22 1.212(10) . ?
N12 C22 1.46(6) . ?
N12 C23 1.455(10) . ?
N12 C24 1.451(10) . ?
O12 C94 1.210(10) . ?
N48 C94 1.402(10) . ?
N48 C95 1.455(10) . ?
N48 C96 1.452(10) . ?

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
C2 Au2 Au1 91.6(7) . 2_666 ?
C2 Au2 C25 175.3(10) . . ?
C25 Au2 Au1 91.7(7) . 2_666 ?
C1 Au1 Au2 92.0(8) . 2_666 ?
C1 Au1 C74 177.6(11) . . ?
C74 Au1 Au2 90.3(7) . 2_666 ?
C3 Au3 Au4 98.7(7) . 2_656 ?
C3 Au3 C28 176.3(10) . . ?
C28 Au3 Au4 81.7(8) . 2_656 ?
C4 Au4 Au3 83.4(7) . 2_656 ?
C75 Au4 Au3 96.5(7) . 2_656 ?
C75 Au4 C4 178.4(10) . . ?
N46 Fe1 N5 179.3(9) . . ?
N2 Fe1 N5 90.2(8) . . ?
N2 Fe1 N46 90.1(8) . . ?
N2 Fe1 N1 92.9(9) . . ?
N3 Fe1 N5 88.7(9) . . ?
N3 Fe1 N46 91.8(9) . . ?
N3 Fe1 N2 88.6(9) . . ?
N3 Fe1 N1 178.4(9) . . ?
N4 Fe1 N5 89.9(8) . . ?
N4 Fe1 N46 89.8(8) . . ?
N4 Fe1 N2 178.7(9) . . ?
N4 Fe1 N3 92.7(8) . . ?
N4 Fe1 N1 85.8(9) . . ?
N1 Fe1 N5 91.9(8) . . ?
N1 Fe1 N46 87.5(8) . . ?
N10 Fe2 N41 178.9(8) 1_544 1_456 ?
N38 Fe2 N10 89.2(8) 1_445 1_544 ?
N38 Fe2 N41 89.7(8) 1_445 1_456 ?
N38 Fe2 N39 88.8(8) 1_445 1_455 ?
N38 Fe2 N13 91.9(8) 1_445 1_545 ?
N39 Fe2 N10 91.7(8) 1_455 1_544 ?
N39 Fe2 N41 88.6(8) 1_455 1_456 ?
N16 Fe2 N10 91.0(8) . 1_544 ?
N16 Fe2 N41 90.1(8) . 1_456 ?
N16 Fe2 N38 178.6(8) . 1_445 ?
N16 Fe2 N39 92.6(8) . 1_455 ?
N16 Fe2 N13 86.7(8) . 1_545 ?
N13 Fe2 N10 87.1(8) 1_545 1_544 ?
N13 Fe2 N41 92.6(8) 1_545 1_456 ?
N13 Fe2 N39 178.6(9) 1_545 1_455 ?
C5 N5 Fe1 119.9(19) . . ?
C9 N5 Fe1 123.0(16) . . ?
C9 N5 C5 117(2) . . ?
C10 N6 N7 107(2) . . ?
C11 N7 N6 108(2) . . ?
C10 N8 N9 129(2) . . ?
C10 N8 C11 105(2) . . ?
C11 N8 N9 125(2) . . ?
C14 N10 Fe2 120.7(17) . 1_566 ?
C15 N10 Fe2 122.0(18) . 1_566 ?
C15 N10 C14 117(2) . . ?
C86 N46 Fe1 122.5(18) . . ?
C86 N46 C87 112(2) . . ?
C87 N46 Fe1 125.2(18) . . ?
C83 N43 N42 108(2) . . ?
C82 N42 N43 107(2) . . ?
C83 N44 N45 127(2) . . ?
C83 N44 C82 106(2) . . ?
C82 N44 N45 126(2) . . ?
C77 N41 Fe2 118.4(17) . 1_654 ?
C81 N41 Fe2 124.2(18) . 1_654 ?
C81 N41 C77 117(2) . . ?
C2 N2 Fe1 177(2) . . ?
C3 N3 Fe1 167(2) . . ?
C4 N4 Fe1 175(2) . . ?
C1 N1 Fe1 165(2) . . ?
C74 N38 Fe2 177.0(19) . 1_665 ?
C75 N39 Fe2 165(2) . 1_655 ?
C28 N16 Fe2 173(2) . . ?
C25 N13 Fe2 163(2) . 1_565 ?
N5 C5 C6 124(3) . . ?
C5 C6 C7 120(3) . . ?
C6 C7 C10 116(2) . . ?
C8 C7 C6 116(3) . . ?
C8 C7 C10 128(3) . . ?
C9 C8 C7 121(2) . . ?
N5 C9 C8 122(2) . . ?
N6 C10 N8 110(2) . . ?
N6 C10 C7 122(2) . . ?
N8 C10 C7 128(2) . . ?
N7 C11 N8 109(2) . . ?
N7 C11 C12 122(2) . . ?
N8 C11 C12 129(2) . . ?
C13 C12 C11 118(2) . . ?
C13 C12 C16 116(3) . . ?
C16 C12 C11 125(2) . . ?
C14 C13 C12 122(3) . . ?
N10 C14 C13 122(2) . . ?
N10 C15 C16 124(3) . . ?
C15 C16 C12 119(3) . . ?
C85 C86 N46 126(3) . . ?
C86 C85 C84 119(3) . . ?
C85 C84 C83 116(2) . . ?
C88 C84 C85 116(3) . . ?
C88 C84 C83 128(3) . . ?
C87 C88 C84 121(3) . . ?
C88 C87 N46 126(3) . . ?
N43 C83 N44 109(3) . . ?
N43 C83 C84 123(3) . . ?
N44 C83 C84 128(2) . . ?
N42 C82 N44 109(2) . . ?
N42 C82 C79 120(2) . . ?
N44 C82 C79 130(2) . . ?
C78 C79 C82 117(2) . . ?
C80 C79 C82 125(2) . . ?
C80 C79 C78 118(3) . . ?
C77 C78 C79 121(2) . . ?
N41 C77 C78 122(2) . . ?
N41 C81 C80 123(2) . . ?
C79 C80 C81 118(3) . . ?
N2 C2 Au2 180(2) . . ?
N3 C3 Au3 177(2) . . ?
N4 C4 Au4 174(2) . . ?
N1 C1 Au1 179(2) . . ?
N38 C74 Au1 178(2) . . ?
N39 C75 Au4 176(2) . . ?
N16 C28 Au3 176(2) . . ?
N13 C25 Au2 178(2) . . ?
O2 C19 N11 124(10) . . ?
C19 N11 C20 114(7) . . ?
C19 N11 C21 124(7) . . ?
C21 N11 C20 119.4(18) . . ?
O1 C17 C18 115(6) . . ?
O10 C89 C90 123(7) . . ?
O11 C91 N47 117(9) . . ?
C91 N47 C92 121(6) . . ?
C91 N47 C93 119(6) . . ?
C93 N47 C92 119.7(19) . . ?
C23 N12 C22 129(5) . . ?
C24 N12 C22 111(4) . . ?
C24 N12 C23 120(4) . . ?
O3 C22 N12 105(5) . . ?
C94 N48 C95 125(5) . . ?
C94 N48 C96 118.6(18) . . ?
C96 N48 C95 116(5) . . ?
O12 C94 N48 116(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9A O1 0.89 1.87 2.66(6) 145.4 .
N9 H9B O2 0.89 2.14 3.01(8) 166.7 .
N45 H45A O10 0.89 1.90 2.69(5) 147.9 .
N45 H45B O11 0.89 2.15 3.02(8) 164.7 2_655
C8 H8 N9 0.95 2.53 3.15(4) 123.3 .
C14 H14 N38 0.95 2.58 3.10(3) 114.8 1_456
C15 H15 N16 0.95 2.69 3.15(4) 110.7 1_566
C16 H16 N9 0.95 2.65 3.14(4) 112.6 .
C86 H86 N2 0.95 2.58 3.05(4) 110.6 .
C88 H88 N45 0.95 2.60 3.13(4) 116.3 .
C80 H80 N45 0.95 2.48 3.11(4) 124.3 .
C19 H19 N42 0.95 2.27 3.20(11) 166.6 2_666
C20 H20A O10 0.98 2.49 3.08(11) 118.8 1_466
C20 H20B O12 0.98 2.39 3.17(11) 136.5 1_466
C20 H20C O2 0.98 2.17 2.78(10) 119.2 2_567
O1 H1 O3 0.84 2.55 3.26(8) 143.8 .
O10 H10 O12 0.84 2.30 3.07(9) 153.5 .
C90 H90A N44 0.98 2.67 3.44(8) 135.8 .
C91 H91 N6 0.95 2.12 3.04(11) 163.8 1_554
C91 H91 N7 0.95 2.62 3.54(10) 163.5 1_554
C92 H92A N42 0.96 2.68 3.46(8) 138.4 .
C92 H92A O1 0.96 2.55 3.04(11) 112.0 2_666
C92 H92B O11 0.96 2.14 2.71(10) 116.5 2_655
C92 H92C O3 0.96 2.22 3.09(9) 150.4 2_666
C23 H23C O11 0.96 2.39 3.35(10) 175.8 2_666

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT342_1Au-143K            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.04591 Ang.  
RESPONSE: The systematic error in the data may cause such large value.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Au-109K
_database_code_depnum_ccdc_archive 'CCDC 1942558'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C32 H20 Au4 Fe2 N20, 2(C2 H6 O), 3(C3 H7 N O), C3 H6 N O'
_chemical_formula_sum            'C48 H60 Au4 Fe2 N24 O6'
_chemical_formula_weight         1968.76
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.8341(16)
_cell_length_b                   12.8227(13)
_cell_length_c                   17.0691(18)
_cell_angle_alpha                111.993(3)
_cell_angle_beta                 68.555(3)
_cell_angle_gamma                89.991(3)
_cell_volume                     2953.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9857
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.686
_shelx_estimated_absorpt_T_min   0.216
_exptl_absorpt_coefficient_mu    10.446
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1508 before and 0.0828 after correction.
The Ratio of minimum to maximum transmission is 0.4928.
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    2.214
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0883
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.615
_diffrn_reflns_theta_min         2.338
_diffrn_ambient_temperature      108.52
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10196
_reflns_number_total             13679
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.742
_refine_diff_density_min         -3.756
_refine_diff_density_rms         0.381
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         13679
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0775
_refine_ls_restrained_S_all      1.131
_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)+(0.0327P)²+196.6114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1741
_refine_ls_wR_factor_ref         0.1877
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H23A,H23B,H23C} of C23, {H95A,H95B,H95C} of C95, {H20A,
  H20B,H20C} of C20, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, {H24A,H24B,H24C} of C24, {H18A,H18B,H18C} of C18, {H90A,
  H90B,H90C} of C90, {H96A,H96B,H96C} of C96, {H92A,H92B,H92C} of C92, {H93A,
  H93B,H93C} of C93, {H21A,H21B,H21C} of C21
2. Restrained distances
 O1-C17
 1.43 with sigma of 0.01
 O10-C89
 1.43 with sigma of 0.01
 C17-C18 = C89-C90
 1.54 with sigma of 0.01
 O2-C19 = O3-C22 = O11-C91 = O12-C94
 1.21 with sigma of 0.01
 C19-N11 = C22-N12 = C91-N47 = C94-N48
 1.4 with sigma of 0.01
 N11-C20 = N11-C21 = N12-C23 = N12-C24
 1.45 with sigma of 0.01
 N47-C92 = N47-C93 = N48-C95 = N48-C96
 1.45 with sigma of 0.01
 O2-N11 = O11-N47
 2.26 with sigma of 0.02
 C19-C21 = C19-C20 = C91-C93 = C91-C93
 2.47 with sigma of 0.02
 O1-C18 = O10-C90
 2.42 with sigma of 0.02
3. Rigid bond restraints
 O11, C91, N47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, C94, N48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C19, N11, C21
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C92, N47, C93, N47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C92 \\sim N47 \\sim C93 \\sim N47: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O11 \\sim C91 \\sim N47: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O12 \\sim C94 \\sim N48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O2 \\sim C19 \\sim N11 \\sim C21: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O3 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O3) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O11)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C91) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Riding coordinates:
 N9(H9A,H9B), N45(H45A,H45B), C95(H95A,H95B,H95C), C20(H20A,H20B,H20C),
 C23(H23A,H23B,H23C)
5.b Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B), C17(H17A,H17B)
5.c Me refined with riding coordinates:
 C24(H24A,H24B,H24C)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C86(H86), C85(H85), C88(H88), C87(H87), C78(H78), C77(H77), C81(H81), C80(H80),
  C94(H94), C19(H19), C22(H22)
5.e Tetrahedral OH refined with riding coordinates:
 O10(H10), O1(H1)
5.f Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C96(H96A,H96B,H96C), C21(H21A,H21B,H21C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_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
Au2 Au 0.21257(5) 0.54801(5) 0.60981(5) 0.02213(16) Uani 1 1 d . . . . .
Au1 Au 0.71126(5) 0.56130(5) 0.61011(4) 0.02152(16) Uani 1 1 d . . . . .
Au3 Au 0.23452(4) 0.03297(5) 0.60064(4) 0.01781(15) Uani 1 1 d . . . . .
Au4 Au 0.73322(4) 0.06817(5) 0.60102(4) 0.01792(15) Uani 1 1 d . . . . .
Fe1 Fe 0.46885(15) 0.30371(16) 0.60763(15) 0.0114(4) Uani 1 1 d . . . . .
Fe2 Fe -0.03095(14) -0.19617(16) 0.60765(15) 0.0104(4) Uani 1 1 d . . . . .
N5 N 0.4017(9) 0.3557(10) 0.7462(10) 0.018(3) Uani 1 1 d . . . . .
N6 N 0.2654(12) 0.3567(12) 1.0623(11) 0.033(4) Uani 1 1 d . . . . .
N7 N 0.2168(12) 0.4036(13) 1.1568(11) 0.034(4) Uani 1 1 d . . . . .
N8 N 0.2184(10) 0.5379(11) 1.1077(10) 0.023(3) Uani 1 1 d . . . . .
N9 N 0.2007(13) 0.6466(12) 1.1084(11) 0.034(4) Uani 1 1 d . . . . .
H9A H 0.250917 0.668502 1.078565 0.041 Uiso 1 1 d R . . . .
H9B H 0.164907 0.640072 1.078065 0.041 Uiso 1 1 d R . . . .
N10 N 0.0340(10) 0.7155(11) 1.4681(10) 0.024(3) Uani 1 1 d . . . . .
N46 N 0.5347(10) 0.2527(10) 0.4696(9) 0.020(3) Uani 1 1 d . . . . .
N43 N 0.7153(12) 0.2546(13) 0.1574(11) 0.035(4) Uani 1 1 d . . . . .
N42 N 0.7628(11) 0.2068(12) 0.0635(11) 0.032(4) Uani 1 1 d . . . . .
N44 N 0.7181(11) 0.0704(11) 0.1094(10) 0.024(3) Uani 1 1 d . . . . .
N45 N 0.7002(13) -0.0381(12) 0.1094(11) 0.037(4) Uani 1 1 d . . . . .
H45A H 0.750501 -0.088159 0.082446 0.044 Uiso 1 1 d R . . . .
H45B H 0.665881 -0.063289 0.077626 0.044 Uiso 1 1 d R . . . .
N41 N 0.9010(9) -0.1097(10) -0.2542(9) 0.017(3) Uani 1 1 d . . . . .
N2 N 0.3735(10) 0.4018(11) 0.6072(9) 0.020(3) Uani 1 1 d . . . . .
N3 N 0.3931(10) 0.1799(11) 0.5924(9) 0.022(3) Uani 1 1 d . . . . .
N4 N 0.5667(9) 0.2077(10) 0.6080(9) 0.017(3) Uani 1 1 d . . . . .
N1 N 0.5465(10) 0.4256(12) 0.6220(9) 0.021(3) Uani 1 1 d . . . . .
N38 N 0.8726(10) 0.7041(11) 0.6068(9) 0.020(3) Uani 1 1 d . . . . .
N39 N 0.8924(9) -0.0876(10) 0.5930(9) 0.016(3) Uani 1 1 d . . . . .
N16 N 0.0679(10) -0.0989(11) 0.6084(9) 0.022(3) Uani 1 1 d . . . . .
N13 N 0.0475(10) 0.6954(11) 0.6220(9) 0.020(3) Uani 1 1 d . . . . .
C5 C 0.3953(11) 0.2767(13) 0.7824(11) 0.019(3) Uani 1 1 d . . . . .
H5 H 0.422909 0.200016 0.742593 0.023 Uiso 1 1 calc R . . . .
C6 C 0.3493(12) 0.3051(14) 0.8764(12) 0.024(4) Uani 1 1 d . . . . .
H6 H 0.344258 0.247743 0.899776 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3108(12) 0.4177(14) 0.9357(13) 0.024(4) Uani 1 1 d . . . . .
C8 C 0.3181(12) 0.4973(13) 0.8976(12) 0.023(4) Uani 1 1 d . . . . .
H8 H 0.290720 0.574577 0.935282 0.028 Uiso 1 1 calc R . . . .
C9 C 0.3661(11) 0.4619(12) 0.8030(11) 0.019(3) Uani 1 1 d . . . . .
H9 H 0.373575 0.518047 0.778156 0.023 Uiso 1 1 calc R . . . .
C10 C 0.2646(13) 0.4389(14) 1.0336(13) 0.028(4) Uani 1 1 d . . . . .
C11 C 0.1895(14) 0.5122(15) 1.1835(13) 0.031(4) Uani 1 1 d . . . . .
C12 C 0.1384(12) 0.5872(14) 1.2794(12) 0.024(4) Uani 1 1 d . . . . .
C13 C 0.0871(12) 0.5377(15) 1.3389(13) 0.026(4) Uani 1 1 d . . . . .
H13 H 0.085779 0.458148 1.315316 0.031 Uiso 1 1 calc R . . . .
C14 C 0.0391(13) 0.6029(13) 1.4304(12) 0.027(4) Uani 1 1 d . . . . .
H14 H 0.007811 0.565819 1.469072 0.033 Uiso 1 1 calc R . . . .
C15 C 0.0841(13) 0.7651(15) 1.4122(13) 0.029(4) Uani 1 1 d . . . . .
H15 H 0.084452 0.844722 1.438250 0.035 Uiso 1 1 calc R . . . .
C16 C 0.1352(14) 0.7043(14) 1.3179(13) 0.032(4) Uani 1 1 d . . . . .
H16 H 0.167223 0.742752 1.280744 0.038 Uiso 1 1 calc R . . . .
C86 C 0.5403(13) 0.3292(14) 0.4315(12) 0.026(4) Uani 1 1 d . . . . .
H86 H 0.510728 0.405579 0.469993 0.031 Uiso 1 1 calc R . . . .
C85 C 0.5868(13) 0.3006(14) 0.3400(12) 0.026(4) Uani 1 1 d . . . . .
H85 H 0.584904 0.355933 0.315818 0.031 Uiso 1 1 calc R . . . .
C84 C 0.6375(13) 0.1922(14) 0.2804(12) 0.027(4) Uani 1 1 d . . . . .
C88 C 0.6318(12) 0.1138(14) 0.3199(13) 0.028(4) Uani 1 1 d . . . . .
H88 H 0.662118 0.037415 0.283081 0.033 Uiso 1 1 calc R . . . .
C87 C 0.5809(12) 0.1484(13) 0.4143(11) 0.023(4) Uani 1 1 d . . . . .
H87 H 0.579272 0.094279 0.440286 0.027 Uiso 1 1 calc R . . . .
C83 C 0.6905(11) 0.1708(14) 0.1833(12) 0.022(3) Uani 1 1 d . . . . .
C82 C 0.7640(12) 0.0940(14) 0.0341(13) 0.025(4) Uani 1 1 d . . . . .
C79 C 0.8097(12) 0.0187(13) -0.0638(11) 0.021(3) Uani 1 1 d . . . . .
C78 C 0.8503(12) 0.0704(13) -0.1244(11) 0.022(3) Uani 1 1 d . . . . .
H78 H 0.848116 0.150675 -0.101444 0.026 Uiso 1 1 calc R . . . .
C77 C 0.8929(12) 0.0060(13) -0.2162(12) 0.024(4) Uani 1 1 d . . . . .
H77 H 0.918351 0.043734 -0.255956 0.029 Uiso 1 1 calc R . . . .
C81 C 0.8624(12) -0.1582(14) -0.1945(12) 0.024(4) Uani 1 1 d . . . . .
H81 H 0.867322 -0.238845 -0.218817 0.029 Uiso 1 1 calc R . . . .
C80 C 0.8160(11) -0.0989(14) -0.1001(12) 0.023(4) Uani 1 1 d . . . . .
H80 H 0.789386 -0.137754 -0.061566 0.028 Uiso 1 1 calc R . . . .
C2 C 0.3143(12) 0.4571(14) 0.6090(10) 0.020(3) Uani 1 1 d . . . . .
C3 C 0.3366(11) 0.1221(12) 0.5931(12) 0.018(3) Uani 1 1 d . . . . .
C4 C 0.6257(11) 0.1609(12) 0.6120(11) 0.018(3) Uani 1 1 d . . . . .
C1 C 0.6053(13) 0.4766(14) 0.6181(13) 0.025(4) Uani 1 1 d . . . . .
C74 C 0.8134(12) 0.6502(13) 0.6083(11) 0.020(3) Uani 1 1 d . . . . .
C75 C 0.8366(10) -0.0280(12) 0.5932(10) 0.012(3) Uani 1 1 d . . . . .
C28 C 0.1279(12) -0.0498(13) 0.6091(11) 0.022(3) Uani 1 1 d . . . . .
C25 C 0.1065(11) 0.6425(13) 0.6185(11) 0.019(3) Uani 1 1 d . . . . .
O10 O 0.860(3) -0.127(3) 0.096(4) 0.31(4) Uani 1 1 d D . . . .
H10 H 0.846623 -0.183738 0.108960 0.470 Uiso 1 1 calc R . . . .
O12 O 0.826(4) -0.309(4) 0.185(3) 0.217(17) Uani 1 1 d D U . . .
N48 N 0.8976(14) -0.2983(19) 0.266(2) 0.087(8) Uani 1 1 d D U . . .
C89 C 0.921(3) -0.074(3) 0.137(3) 0.126(16) Uani 1 1 d D U . . .
H89A H 0.984682 -0.112552 0.096878 0.151 Uiso 1 1 calc R . . . .
H89B H 0.904943 -0.080338 0.196657 0.151 Uiso 1 1 calc R . . . .
C90 C 0.915(2) 0.053(3) 0.153(3) 0.105(14) Uani 1 1 d D . . . .
H90A H 0.933291 0.094705 0.203894 0.158 Uiso 1 1 calc GR . . . .
H90B H 0.851069 0.083742 0.169369 0.158 Uiso 1 1 calc GR . . . .
H90C H 0.955185 0.060412 0.097346 0.158 Uiso 1 1 calc GR . . . .
C94 C 0.831(2) -0.351(4) 0.237(3) 0.129(12) Uani 1 1 d D U . . .
H94 H 0.796725 -0.405403 0.254051 0.154 Uiso 1 1 calc R . . . .
C95 C 0.978(2) -0.256(3) 0.220(3) 0.14(2) Uani 1 1 d D . . . .
H95A H 0.986763 -0.257169 0.160928 0.169 Uiso 1 1 d R . . . .
H95B H 1.034183 -0.272949 0.225768 0.169 Uiso 1 1 d R . . . .
H95C H 0.961923 -0.175689 0.257478 0.169 Uiso 1 1 d R . . . .
C96 C 0.880(2) -0.297(2) 0.356(2) 0.087(12) Uani 1 1 d D . . . .
H96A H 0.814093 -0.293524 0.388591 0.131 Uiso 1 1 calc GR . . . .
H96B H 0.900558 -0.229861 0.391262 0.131 Uiso 1 1 calc GR . . . .
H96C H 0.913759 -0.366085 0.348935 0.131 Uiso 1 1 calc GR . . . .
O2 O 0.089(3) 0.581(4) 0.998(3) 0.208(16) Uani 1 1 d D U . . .
N11 N 0.027(3) 0.633(4) 0.915(3) 0.191(15) Uani 1 1 d D U . . .
C19 C 0.093(3) 0.635(5) 0.951(4) 0.213(17) Uani 1 1 d D U . . .
H19 H 0.141467 0.679071 0.940014 0.256 Uiso 1 1 calc R . . . .
C20 C -0.064(3) 0.609(6) 0.960(4) 0.23(3) Uani 1 1 d D U . . .
H20A H -0.110439 0.654587 0.957845 0.277 Uiso 1 1 d R . . . .
H20B H -0.076019 0.624627 1.022985 0.277 Uiso 1 1 d R . . . .
H20C H -0.065739 0.530467 0.928635 0.277 Uiso 1 1 d R . . . .
C21 C 0.044(5) 0.667(7) 0.840(4) 0.25(2) Uani 1 1 d D U . . .
H21A H -0.012437 0.673289 0.829890 0.368 Uiso 1 1 calc GR . . . .
H21B H 0.091716 0.610624 0.783639 0.368 Uiso 1 1 calc GR . . . .
H21C H 0.065382 0.741445 0.854430 0.368 Uiso 1 1 calc GR . . . .
O11 O 0.589(3) -0.088(3) -0.003(3) 0.201(15) Uani 1 1 d D U . . .
N47 N 0.522(2) -0.213(3) -0.085(3) 0.147(12) Uani 1 1 d D U . . .
C91 C 0.591(3) -0.186(3) -0.052(4) 0.178(15) Uani 1 1 d D U . . .
C92 C 0.435(3) -0.138(5) -0.040(6) 0.25(3) Uani 1 1 d D U . . .
H92A H 0.385352 -0.177839 -0.017005 0.377 Uiso 1 1 calc GR . . . .
H92B H 0.423991 -0.113222 -0.083864 0.377 Uiso 1 1 calc GR . . . .
H92C H 0.436190 -0.070674 0.011728 0.377 Uiso 1 1 calc GR . . . .
C93 C 0.526(3) -0.325(4) -0.151(4) 0.23(3) Uani 1 1 d D U . . .
H93A H 0.587143 -0.369883 -0.174016 0.340 Uiso 1 1 calc GR . . . .
H93B H 0.516096 -0.319358 -0.202596 0.340 Uiso 1 1 calc GR . . . .
H93C H 0.479037 -0.363449 -0.121741 0.340 Uiso 1 1 calc GR . . . .
O3 O 0.335(4) 0.996(5) 1.177(4) 0.26(3) Uani 1 1 d D U . . .
N12 N 0.3966(13) 1.0642(18) 1.2650(15) 0.057(5) Uani 1 1 d D . . . .
C22 C 0.328(2) 1.088(5) 1.237(3) 0.145(16) Uani 1 1 d D U . . .
H22 H 0.287891 1.156614 1.259939 0.174 Uiso 1 1 calc R . . . .
C23 C 0.477(2) 0.976(2) 1.221(2) 0.14(2) Uani 1 1 d D . . . .
H23A H 0.470120 0.931911 1.256716 0.163 Uiso 1 1 d R . . . .
H23B H 0.529800 1.013011 1.221406 0.163 Uiso 1 1 d R . . . .
H23C H 0.485080 0.928381 1.158786 0.163 Uiso 1 1 d R . . . .
C24 C 0.3805(18) 1.152(2) 1.3544(16) 0.069(9) Uani 1 1 d D . . . .
H24A H 0.427760 1.136851 1.374862 0.103 Uiso 1 1 calc R . . . .
H24B H 0.383219 1.226334 1.350430 0.103 Uiso 1 1 calc R . . . .
H24C H 0.319770 1.152459 1.398552 0.103 Uiso 1 1 calc R . . . .
O1 O 0.361(3) 0.724(3) 1.101(4) 0.24(3) Uani 1 1 d D U . . .
H1 H 0.357481 0.791000 1.104856 0.364 Uiso 1 1 calc R . . . .
C17 C 0.431(3) 0.704(3) 1.130(4) 0.27(5) Uani 1 1 d D U . . .
H17A H 0.426120 0.770346 1.185868 0.324 Uiso 1 1 calc R . . . .
H17B H 0.492083 0.692543 1.081398 0.324 Uiso 1 1 calc R . . . .
C18 C 0.419(3) 0.597(3) 1.152(3) 0.116(16) Uani 1 1 d D . . . .
H18A H 0.433846 0.529350 1.094754 0.173 Uiso 1 1 calc GR . . . .
H18B H 0.355699 0.603705 1.193802 0.173 Uiso 1 1 calc GR . . . .
H18C H 0.461000 0.590440 1.180916 0.173 Uiso 1 1 calc GR . . . .


_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
Au2 Au1 3.2028(10) 2_666 ?
Au2 C2 1.981(17) . ?
Au2 C25 1.998(16) . ?
Au1 C1 1.989(18) . ?
Au1 C74 1.976(17) . ?
Au3 Au4 3.0269(9) 2_656 ?
Au3 C3 1.973(15) . ?
Au3 C28 1.983(18) . ?
Au4 C4 1.986(16) . ?
Au4 C75 1.983(15) . ?
Fe1 N5 2.037(14) . ?
Fe1 N46 2.028(14) . ?
Fe1 N2 1.969(14) . ?
Fe1 N3 1.987(14) . ?
Fe1 N4 1.982(13) . ?
Fe1 N1 1.988(15) . ?
Fe2 N10 2.050(15) 1_544 ?
Fe2 N41 2.034(14) 1_456 ?
Fe2 N38 1.993(15) 1_445 ?
Fe2 N39 1.989(13) 1_455 ?
Fe2 N16 2.003(15) . ?
Fe2 N13 2.003(14) 1_545 ?
N5 C5 1.357(19) . ?
N5 C9 1.313(19) . ?
N6 N7 1.39(2) . ?
N6 C10 1.32(2) . ?
N7 C11 1.31(2) . ?
N8 N9 1.418(18) . ?
N8 C10 1.37(2) . ?
N8 C11 1.37(2) . ?
N10 C14 1.33(2) . ?
N10 C15 1.36(2) . ?
N46 C86 1.35(2) . ?
N46 C87 1.328(19) . ?
N43 N42 1.38(2) . ?
N43 C83 1.32(2) . ?
N42 C82 1.34(2) . ?
N44 N45 1.420(18) . ?
N44 C83 1.35(2) . ?
N44 C82 1.37(2) . ?
N41 C77 1.36(2) . ?
N41 C81 1.35(2) . ?
N2 C2 1.16(2) . ?
N3 C3 1.16(2) . ?
N4 C4 1.15(2) . ?
N1 C1 1.13(2) . ?
N38 C74 1.16(2) . ?
N39 C75 1.167(19) . ?
N16 C28 1.14(2) . ?
N13 C25 1.13(2) . ?
C5 C6 1.40(2) . ?
C6 C7 1.39(2) . ?
C7 C8 1.39(2) . ?
C7 C10 1.47(3) . ?
C8 C9 1.40(2) . ?
C11 C12 1.45(2) . ?
C12 C13 1.40(2) . ?
C12 C16 1.39(2) . ?
C13 C14 1.37(3) . ?
C15 C16 1.40(3) . ?
C86 C85 1.36(2) . ?
C85 C84 1.40(2) . ?
C84 C88 1.39(2) . ?
C84 C83 1.47(2) . ?
C88 C87 1.40(2) . ?
C82 C79 1.47(2) . ?
C79 C78 1.40(2) . ?
C79 C80 1.39(2) . ?
C78 C77 1.36(2) . ?
C81 C80 1.39(2) . ?
O10 C89 1.419(10) . ?
O12 C94 1.210(10) . ?
N48 C94 1.398(10) . ?
N48 C95 1.461(10) . ?
N48 C96 1.449(10) . ?
C89 C90 1.534(10) . ?
O2 C19 1.215(10) . ?
N11 C19 1.398(10) . ?
N11 C20 1.451(10) . ?
N11 C21 1.447(10) . ?
O11 C91 1.217(10) . ?
N47 C91 1.396(10) . ?
N47 C92 1.448(10) . ?
N47 C93 1.443(10) . ?
O3 C22 1.209(10) . ?
N12 C22 1.400(10) . ?
N12 C23 1.462(10) . ?
N12 C24 1.447(10) . ?
O1 C17 1.421(10) . ?
C17 C18 1.536(10) . ?

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
C2 Au2 Au1 92.1(4) . 2_666 ?
C2 Au2 C25 176.7(6) . . ?
C25 Au2 Au1 91.1(5) . 2_666 ?
C1 Au1 Au2 91.0(5) . 2_666 ?
C74 Au1 Au2 91.6(5) . 2_666 ?
C74 Au1 C1 177.3(7) . . ?
C3 Au3 Au4 98.3(5) . 2_656 ?
C3 Au3 C28 177.1(6) . . ?
C28 Au3 Au4 81.6(5) . 2_656 ?
C4 Au4 Au3 82.9(4) . 2_656 ?
C75 Au4 Au3 98.1(4) . 2_656 ?
C75 Au4 C4 177.3(6) . . ?
N46 Fe1 N5 179.5(6) . . ?
N2 Fe1 N5 89.9(5) . . ?
N2 Fe1 N46 89.6(5) . . ?
N2 Fe1 N3 88.8(5) . . ?
N2 Fe1 N4 178.7(5) . . ?
N2 Fe1 N1 92.1(5) . . ?
N3 Fe1 N5 88.1(5) . . ?
N3 Fe1 N46 91.9(6) . . ?
N3 Fe1 N1 179.0(6) . . ?
N4 Fe1 N5 90.4(5) . . ?
N4 Fe1 N46 90.1(5) . . ?
N4 Fe1 N3 92.5(5) . . ?
N4 Fe1 N1 86.6(5) . . ?
N1 Fe1 N5 92.3(5) . . ?
N1 Fe1 N46 87.8(5) . . ?
N41 Fe2 N10 178.3(6) 1_456 1_544 ?
N38 Fe2 N10 88.7(5) 1_445 1_544 ?
N38 Fe2 N41 89.8(5) 1_445 1_456 ?
N38 Fe2 N16 178.6(5) 1_445 . ?
N38 Fe2 N13 92.2(5) 1_445 1_545 ?
N39 Fe2 N10 91.8(5) 1_455 1_544 ?
N39 Fe2 N41 87.4(5) 1_455 1_456 ?
N39 Fe2 N38 88.4(5) 1_455 1_445 ?
N39 Fe2 N16 92.9(5) 1_455 . ?
N39 Fe2 N13 179.3(6) 1_455 1_545 ?
N16 Fe2 N10 91.0(5) . 1_544 ?
N16 Fe2 N41 90.5(5) . 1_456 ?
N13 Fe2 N10 88.0(6) 1_545 1_544 ?
N13 Fe2 N41 92.8(5) 1_545 1_456 ?
N13 Fe2 N16 86.4(5) 1_545 . ?
C5 N5 Fe1 118.3(10) . . ?
C9 N5 Fe1 123.8(11) . . ?
C9 N5 C5 117.9(14) . . ?
C10 N6 N7 107.3(14) . . ?
C11 N7 N6 108.6(14) . . ?
C10 N8 N9 127.9(14) . . ?
C10 N8 C11 106.7(14) . . ?
C11 N8 N9 125.4(14) . . ?
C14 N10 Fe2 120.3(12) . 1_566 ?
C14 N10 C15 116.9(16) . . ?
C15 N10 Fe2 122.1(11) . 1_566 ?
C86 N46 Fe1 119.8(11) . . ?
C87 N46 Fe1 122.8(11) . . ?
C87 N46 C86 117.0(15) . . ?
C83 N43 N42 107.3(14) . . ?
C82 N42 N43 108.0(14) . . ?
C83 N44 N45 126.5(14) . . ?
C83 N44 C82 106.7(13) . . ?
C82 N44 N45 126.7(14) . . ?
C77 N41 Fe2 119.5(11) . 1_654 ?
C81 N41 Fe2 124.9(11) . 1_654 ?
C81 N41 C77 115.6(14) . . ?
C2 N2 Fe1 176.8(13) . . ?
C3 N3 Fe1 168.6(13) . . ?
C4 N4 Fe1 174.0(12) . . ?
C1 N1 Fe1 165.6(14) . . ?
C74 N38 Fe2 176.9(12) . 1_665 ?
C75 N39 Fe2 169.9(12) . 1_655 ?
C28 N16 Fe2 174.9(13) . . ?
C25 N13 Fe2 165.0(14) . 1_565 ?
N5 C5 C6 121.8(14) . . ?
C7 C6 C5 119.7(15) . . ?
C6 C7 C10 115.5(14) . . ?
C8 C7 C6 117.8(17) . . ?
C8 C7 C10 126.7(16) . . ?
C7 C8 C9 118.9(15) . . ?
N5 C9 C8 123.8(15) . . ?
N6 C10 N8 108.9(15) . . ?
N6 C10 C7 121.3(16) . . ?
N8 C10 C7 129.8(15) . . ?
N7 C11 N8 108.5(16) . . ?
N7 C11 C12 122.6(16) . . ?
N8 C11 C12 128.9(15) . . ?
C13 C12 C11 117.6(16) . . ?
C16 C12 C11 125.8(16) . . ?
C16 C12 C13 116.6(17) . . ?
C14 C13 C12 120.7(16) . . ?
N10 C14 C13 123.4(16) . . ?
N10 C15 C16 123.1(16) . . ?
C12 C16 C15 119.2(16) . . ?
N46 C86 C85 122.2(16) . . ?
C86 C85 C84 122.0(16) . . ?
C85 C84 C83 118.3(15) . . ?
C88 C84 C85 115.5(16) . . ?
C88 C84 C83 126.2(16) . . ?
C84 C88 C87 119.4(15) . . ?
N46 C87 C88 123.8(15) . . ?
N43 C83 N44 110.1(15) . . ?
N43 C83 C84 121.6(15) . . ?
N44 C83 C84 128.3(15) . . ?
N42 C82 N44 107.8(15) . . ?
N42 C82 C79 121.1(15) . . ?
N44 C82 C79 131.1(15) . . ?
C78 C79 C82 116.9(14) . . ?
C80 C79 C82 125.1(15) . . ?
C80 C79 C78 118.0(15) . . ?
C77 C78 C79 120.1(14) . . ?
C78 C77 N41 123.5(15) . . ?
N41 C81 C80 124.8(15) . . ?
C79 C80 C81 118.1(15) . . ?
N2 C2 Au2 178.5(15) . . ?
N3 C3 Au3 176.1(14) . . ?
N4 C4 Au4 172.4(14) . . ?
N1 C1 Au1 178.1(15) . . ?
N38 C74 Au1 178.6(14) . . ?
N39 C75 Au4 174.8(13) . . ?
N16 C28 Au3 175.8(15) . . ?
N13 C25 Au2 179.0(15) . . ?
C94 N48 C95 132(3) . . ?
C94 N48 C96 108(3) . . ?
C96 N48 C95 120(3) . . ?
O10 C89 C90 111.3(15) . . ?
O12 C94 N48 103(4) . . ?
C19 N11 C20 120.0(18) . . ?
C19 N11 C21 120.1(18) . . ?
C21 N11 C20 119(3) . . ?
O2 C19 N11 119.5(19) . . ?
C91 N47 C92 121(4) . . ?
C91 N47 C93 121.2(15) . . ?
C93 N47 C92 117(4) . . ?
O11 C91 N47 119(2) . . ?
C22 N12 C23 133(3) . . ?
C22 N12 C24 108(3) . . ?
C24 N12 C23 118(2) . . ?
O3 C22 N12 101(5) . . ?
O1 C17 C18 110.0(15) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N9 H9A O1 0.88 2.00 2.71(3) 136.3 . yes
N9 H9B O2 0.88 2.08 2.94(4) 165.7 . yes
N45 H45A O10 0.88 1.93 2.68(3) 142.8 . yes
N45 H45B O11 0.88 2.09 2.95(4) 166.5 . yes
C8 H8 N9 0.95 2.55 3.16(2) 122.8 . yes
C16 H16 N9 0.95 2.57 3.12(2) 117.0 . yes
C88 H88 N45 0.95 2.58 3.13(2) 117.4 . yes
C80 H80 N45 0.95 2.52 3.14(2) 123.5 . yes
O10 H10 O12 0.84 2.38 3.18(6) 160.3 . yes
C90 H90B N44 0.98 2.64 3.48(3) 144.5 . yes
C95 H95A O2 0.96 2.66 3.32(6) 126.8 1_644 yes
C95 H95B N9 0.96 2.57 3.30(4) 132.9 1_644 yes
C19 H19 N43 0.95 2.63 3.53(4) 157.4 2_666 yes
C19 H19 N42 0.95 2.11 3.05(4) 171.1 2_666 yes
C20 H20A N6 0.96 2.60 3.40(5) 141.4 2_567 yes
C20 H20B O12 0.96 2.43 3.32(8) 154.2 1_466 yes
C20 H20C O2 0.96 2.19 2.79(8) 119.7 2_567 yes
C92 H92B N44 0.98 2.54 3.30(7) 134.2 2_655 yes
C92 H92C O11 0.98 2.14 2.69(7) 113.9 2_655 yes
C92 H92C O3 0.98 2.48 3.18(10) 128.3 1_544 yes
C23 H23B N45 0.96 2.58 3.31(4) 132.7 1_566 yes
C23 H23C O11 0.96 2.57 3.33(6) 135.7 1_566 yes
O1 H1 O3 0.84 2.41 3.21(6) 157.6 . yes

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT112_1Au-109K            
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         a        100 %Fit  
RESPONSE: The asymmetric unit contains two crystallographically distinct Fe 
centers with different Fe-N distances. It is consistent with the magnetic data.
;
_vrf_PLAT113_1Au-109K            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group       I2/c Check 
RESPONSE: See PLAT112
;
_vrf_PLAT342_1Au-109K            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02864 Ang.  
RESPONSE: The systematic error in the data may cause such large value.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Au-134K
_database_code_depnum_ccdc_archive 'CCDC 1942560'
loop_
_audit_author_name
_audit_author_address
'Yuan-Yuan Peng'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-03-02 downloaded from the CCDC.
;
_audit_creation_date             2018-12-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H40 Au8 Fe4 N40, 4(C2 H6 O), 8(C3 H7 N O)'
_chemical_formula_sum            'C96 H120 Au8 Fe4 N48 O12'
_chemical_formula_weight         3937.52
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   30.1367(18)
_cell_length_b                   12.8338(8)
_cell_length_c                   17.0959(10)
_cell_angle_alpha                67.9813(19)
_cell_angle_beta                 79.4822(19)
_cell_angle_gamma                77.8143(19)
_cell_volume                     5952.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.304
_exptl_absorpt_coefficient_mu    10.364
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_correction_T_min  0.0035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1290 before and 0.0671 after correction. The Ratio of minimum to maximum transmission is 0.1699. 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    2.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.151
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_av_unetI/netI     0.1012
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            89478
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.577
_diffrn_reflns_theta_min         1.293
_diffrn_ambient_temperature      134.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15613
_reflns_number_total             27215
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         4.199
_refine_diff_density_min         -4.844
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1489
_refine_ls_number_reflns         27215
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+284.3769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-C17
 1.43 with sigma of 0.01
 O10-C89
 1.43 with sigma of 0.01
 O4-C41
 1.43 with sigma of 0.01
 O7-C65
 1.43 with sigma of 0.01
 C17-C18 = C89-C90 = C41-C42 = C65-C66
 1.54 with sigma of 0.01
 O2-C19 = O3-C22 = O11-C91 = O12-C94 = O5-C43 = O6-C46 = O8-C67 = O9-C70
 1.21 with sigma of 0.02
 C19-N11 = C22-N12 = C91-N47 = C94-N48 = C43-N23 = C46-N24 = C67-N35 = C70-N36
 1.4 with sigma of 0.02
 N36-C72 = N36-C71 = N23-C44 = N23-C45 = N24-C48 = N24-C47
 1.45 with sigma of 0.01
 N11-C20 = N11-C21 = N12-C23 = N12-C24
 1.45 with sigma of 0.01
 N47-C92 = N47-C93 = N48-C95 = N48-C96
 1.45 with sigma of 0.01
 N23-C44 = N23-C45 = N24-C47 = N24-C48
 1.45 with sigma of 0.01
 N35-C68 = N35-C69 = N36-C71 = N36-C72
 1.45 with sigma of 0.01
 O2-N11 = O3-N12 = O5-N23 = O6-N24 = O8-N35 = O9-N36 = O11-N47 = O12-N48
 2.26 with sigma of 0.02
 C19-C20 = C91-C93 = C43-C44
 2.47 with sigma of 0.02
 C44-C45
 2.51 with sigma of 0.02
 H17B-H23B = H65A-H71A = H41A-H47C = H89A-H95C = H4-H20C = H16-H17A = H40-H41B
 = H20C-H21E
 2.41 with sigma of 0.02
 H1-H92A_$1
 2.41 with sigma of 0.02
3. Rigid bond restraints
 O3, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O2, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6, C46, N24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O12, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C43
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C70
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8, C67, N35, C69
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C93, N47
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, N35, C68
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O4, C41, C42
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C43, N23, C44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C14, N10, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C14 \\sim N10 \\sim C15: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O4 \\sim C41 \\sim C42: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C92 \\sim N47: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O1 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O3 \\sim C22: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O2 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O6 \\sim C46 \\sim N24: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
O12 \\sim C94: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O5 \\sim C43: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O9 \\sim C70: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
O8 \\sim C67 \\sim N35 \\sim C69: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C93 \\sim N47: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O2) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(N10) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C34) = Uanis(N18)
Uanis(N3) = Uanis(C3)
Uanis(N15) = Uanis(C27)
Uanis(C40) = Uanis(C39)
Uanis(C91) = Uanis(N47)
Uanis(N25) = Uanis(C49)
Uanis(C52) = Uanis(N28)
5.a Riding coordinates:
 N9(H9A,H9B), N21(H21A,H21B), N33(H33A,H33B), N45(H45A,H45B)
5.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C41(H41A,H41B), C65(H65A,H65B), C89(H89A,H89B)
5.c Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C47(H47A,H47B,H47C)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C29(H29), C30(H30), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39), C40(H40),
  C53(H53), C54(H54), C56(H56), C57(H57), C61(H61), C62(H62), C63(H63),
 C64(H64), C77(H77), C78(H78), C80(H80), C81(H81), C85(H85), C86(H86), C87(H87),
  C88(H88), C19(H19), C22(H22), C43(H43), C46(H46), C67(H67), C70(H70),
 C91(H91), C94(H94)
5.e Tetrahedral OH refined with riding coordinates:
 O1(H1), O4(H4), O7(H7), O10(H10)
5.f Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21C,H21D,H21E), C24(H24A,H24B,
 H24C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45C,H45D,H45E), C48(H48A,
 H48B,H48C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C90(H90A,H90B,H90C), C92(H92A,H92B,
 H92C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.14714(3) 0.94012(6) 0.46555(6) 0.03114(18) Uani 1 1 d . . . . .
Au2 Au 0.39695(2) 0.94914(6) 0.21545(5) 0.02363(17) Uani 1 1 d . . . . .
Au3 Au 0.38511(2) 1.46730(6) 0.21711(5) 0.02024(16) Uani 1 1 d . . . . .
Au4 Au 1.13631(2) -0.57091(6) -0.53330(5) 0.02737(17) Uani 1 1 d . . . . .
Au5 Au 0.64205(2) 0.93845(6) -0.03390(5) 0.02615(17) Uani 1 1 d . . . . .
Au6 Au 0.63103(2) 0.43424(6) -0.03205(5) 0.01914(15) Uani 1 1 d . . . . .
Au7 Au 0.88999(3) -0.04599(6) -0.28287(5) 0.03079(19) Uani 1 1 d . . . . .
Au8 Au 0.87988(2) 0.46671(6) -0.28121(5) 0.02697(17) Uani 1 1 d . . . . .
Fe1 Fe 0.26841(7) 1.19430(18) 0.34184(15) 0.0166(5) Uani 1 1 d . . . . .
Fe2 Fe 0.51551(7) 0.6963(2) 0.09184(17) 0.0133(4) Uani 1 1 d . . . . .
Fe3 Fe 0.76260(7) 0.19835(17) -0.15733(15) 0.0151(5) Uani 1 1 d . . . . .
Fe4 Fe 1.01541(9) -0.3041(2) -0.40737(19) 0.0222(5) Uani 1 1 d . . . . .
N1 N 0.2303(5) 1.0747(12) 0.3954(10) 0.025(3) Uani 1 1 d . . . . .
N2 N 0.3170(4) 1.0955(11) 0.2930(9) 0.016(3) Uani 1 1 d . . . . .
N3 N 0.3054(4) 1.3208(12) 0.2881(10) 0.022(3) Uani 1 1 d . . . . .
N4 N 0.2206(5) 1.2890(14) 0.3901(11) 0.031(4) Uani 1 1 d . . . . .
N5 N 0.3016(4) 1.1430(11) 0.4483(10) 0.017(3) Uani 1 1 d . . . . .
N6 N 0.3699(6) 1.1424(13) 0.6951(12) 0.037(4) Uani 1 1 d . . . . .
N7 N 0.3925(6) 1.0955(14) 0.7667(11) 0.035(4) Uani 1 1 d . . . . .
N8 N 0.3906(5) 0.9576(12) 0.7208(10) 0.024(3) Uani 1 1 d . . . . .
N9 N 0.3983(6) 0.8510(13) 0.7118(12) 0.038(4) Uani 1 1 d . . . . .
H9A H 0.3727 0.8295 0.7084 0.045 Uiso 1 1 d R . . . .
H9B H 0.4159 0.8572 0.6631 0.045 Uiso 1 1 d R . . . .
N10 N 0.4832(4) 0.7816(11) 0.9893(9) 0.015(3) Uani 1 1 d . U . . .
N13 N 0.4778(4) 0.8024(11) 0.1444(9) 0.017(3) Uani 1 1 d . . . . .
N14 N 0.5631(5) 0.7932(11) 0.0434(10) 0.021(3) Uani 1 1 d . . . . .
N15 N 0.5516(5) 0.5901(12) 0.0399(10) 0.020(2) Uani 1 1 d . . . . .
N16 N 0.4694(4) 0.6008(11) 0.1389(10) 0.021(3) Uani 1 1 d . . . . .
N17 N 0.5481(4) 0.6099(12) 0.1958(10) 0.019(3) Uani 1 1 d . . . . .
N18 N 0.6172(5) 0.2961(13) 0.4443(11) 0.029(3) Uani 1 1 d . . . . .
N19 N 0.6408(6) 0.2471(13) 0.5138(12) 0.035(4) Uani 1 1 d . . . . .
N20 N 0.6393(5) 0.4313(13) 0.4678(11) 0.026(4) Uani 1 1 d . . . . .
N21 N 0.6483(6) 0.5399(14) 0.4593(11) 0.037(4) Uani 1 1 d . . . . .
H21A H 0.6227 0.5905 0.4564 0.045 Uiso 1 1 d R . . . .
H21B H 0.6659 0.5652 0.4107 0.045 Uiso 1 1 d R . . . .
N22 N 0.7293(5) 0.2497(13) 0.7371(11) 0.026(4) Uani 1 1 d . . . . .
N25 N 0.7241(4) 0.0743(13) -0.1034(10) 0.024(3) Uani 1 1 d . . . . .
N26 N 0.8088(5) 0.1007(13) -0.2040(11) 0.030(4) Uani 1 1 d . . . . .
N27 N 0.8005(5) 0.3218(13) -0.2116(10) 0.027(4) Uani 1 1 d . . . . .
N28 N 0.7144(4) 0.2953(11) -0.1067(9) 0.014(2) Uani 1 1 d . . . . .
N29 N 0.7963(5) 0.1473(12) -0.0534(10) 0.026(4) Uani 1 1 d . . . . .
N30 N 0.8665(6) 0.1466(16) 0.1929(13) 0.042(5) Uani 1 1 d . . . . .
N31 N 0.8904(7) 0.1025(15) 0.2618(14) 0.050(5) Uani 1 1 d . . . . .
N32 N 0.8900(5) -0.0322(14) 0.2142(11) 0.030(4) Uani 1 1 d . . . . .
N33 N 0.8996(7) -0.1422(14) 0.2058(14) 0.048(5) Uani 1 1 d . . . . .
H33A H 0.8741 -0.1636 0.2014 0.057 Uiso 1 1 d R . . . .
H33B H 0.9177 -0.1362 0.1576 0.057 Uiso 1 1 d R . . . .
N34 N 0.9803(5) -0.2123(13) 0.4829(12) 0.033(4) Uani 1 1 d . . . . .
N37 N 0.9753(6) -0.1913(14) -0.3515(11) 0.034(4) Uani 1 1 d . . . . .
N38 N 0.0668(5) 0.8012(14) 0.5424(11) 0.032(4) Uani 1 1 d . . . . .
N39 N 1.0554(6) -0.4180(14) -0.4661(11) 0.032(4) Uani 1 1 d . . . . .
N40 N 0.9643(6) 0.5943(14) -0.3552(11) 0.032(4) Uani 1 1 d . . . . .
N41 N 0.0517(5) 1.6060(11) -0.2993(11) 0.025(4) Uani 1 1 d . . . . .
N42 N 0.1213(7) 1.2887(15) -0.0550(13) 0.046(5) Uani 1 1 d . . . . .
N43 N 0.1445(6) 1.2417(15) 0.0159(11) 0.038(4) Uani 1 1 d . . . . .
N44 N 0.1431(6) 1.4277(15) -0.0315(12) 0.035(4) Uani 1 1 d . . . . .
N45 N 0.1515(6) 1.5359(13) -0.0409(12) 0.038(4) Uani 1 1 d . . . . .
H45A H 0.1259 1.5864 -0.0439 0.046 Uiso 1 1 d R . . . .
H45B H 0.1689 1.5602 -0.0899 0.046 Uiso 1 1 d R . . . .
N46 N 0.2354(5) 1.2449(11) 0.2369(10) 0.024(4) Uani 1 1 d . . . . .
C1 C 0.2003(6) 1.0239(14) 0.4201(12) 0.025(4) Uani 1 1 d . . . . .
C2 C 0.3442(5) 1.0401(14) 0.2655(11) 0.018(3) Uani 1 1 d . . . . .
C3 C 0.3331(5) 1.3770(15) 0.2611(12) 0.022(3) Uani 1 1 d . . . . .
C4 C 0.1912(6) 1.3368(16) 0.4204(13) 0.026(4) Uani 1 1 d . . . . .
C5 C 0.3044(6) 1.2211(15) 0.4825(13) 0.025(4) Uani 1 1 d . . . . .
H5 H 0.2906 1.2977 0.4565 0.030 Uiso 1 1 calc R . . . .
C6 C 0.3258(6) 1.1944(15) 0.5519(14) 0.028(4) Uani 1 1 d . . . . .
H6 H 0.3270 1.2523 0.5732 0.034 Uiso 1 1 calc R . . . .
C7 C 0.3464(5) 1.0827(12) 0.5931(11) 0.016(3) Uani 1 1 d . . . . .
C8 C 0.3430(5) 0.9992(14) 0.5598(11) 0.019(3) Uani 1 1 d . . . . .
H8 H 0.3551 0.9213 0.5861 0.023 Uiso 1 1 calc R . . . .
C9 C 0.3214(6) 1.0365(15) 0.4873(12) 0.024(4) Uani 1 1 d . . . . .
H9 H 0.3205 0.9816 0.4630 0.029 Uiso 1 1 calc R . . . .
C10 C 0.3685(6) 1.0594(15) 0.6697(13) 0.025(4) Uani 1 1 d . . . . .
C11 C 0.4061(6) 0.9850(14) 0.7788(13) 0.025(4) Uani 1 1 d . . . . .
C12 C 0.4314(6) 0.9129(16) 0.8499(13) 0.027(4) Uani 1 1 d . . . . .
C13 C 0.4569(6) 0.9610(15) 0.8833(14) 0.029(4) Uani 1 1 d . . . . .
H13 H 0.4582 1.0403 0.8590 0.035 Uiso 1 1 calc R . . . .
C14 C 0.4803(6) 0.8947(14) 0.9511(11) 0.021(3) Uani 1 1 d . U . . .
H14 H 0.4960 0.9324 0.9733 0.025 Uiso 1 1 calc R . . . .
C15 C 0.4601(6) 0.7315(17) 0.9553(13) 0.028(4) Uani 1 1 d . U . . .
H15 H 0.4615 0.6512 0.9788 0.034 Uiso 1 1 calc R . . . .
C16 C 0.4341(5) 0.7933(15) 0.8871(14) 0.030(5) Uani 1 1 d . . . . .
H16 H 0.4183 0.7545 0.8659 0.036 Uiso 1 1 calc DR . . . .
C25 C 0.4483(5) 0.8561(14) 0.1722(12) 0.019(4) Uani 1 1 d . . . . .
C26 C 0.5894(6) 0.8500(14) 0.0158(11) 0.024(4) Uani 1 1 d . . . . .
C27 C 0.5801(6) 0.5293(14) 0.0107(11) 0.020(2) Uani 1 1 d . . . . .
C28 C 0.4390(5) 0.5519(16) 0.1699(11) 0.023(4) Uani 1 1 d . . . . .
C29 C 0.5525(5) 0.4959(14) 0.2306(13) 0.022(4) Uani 1 1 d . . . . .
H29 H 0.5390 0.4579 0.2051 0.026 Uiso 1 1 calc R . . . .
C30 C 0.5748(5) 0.4309(15) 0.2994(13) 0.026(4) Uani 1 1 d . . . . .
H30 H 0.5768 0.3504 0.3195 0.031 Uiso 1 1 calc R . . . .
C31 C 0.5946(6) 0.4816(15) 0.3405(13) 0.027(4) Uani 1 1 d . . . . .
C32 C 0.5908(5) 0.5987(16) 0.3068(14) 0.026(4) Uani 1 1 d . . . . .
H32 H 0.6035 0.6383 0.3323 0.031 Uiso 1 1 calc R . . . .
C33 C 0.5684(6) 0.6578(16) 0.2352(14) 0.029(5) Uani 1 1 d . . . . .
H33 H 0.5672 0.7381 0.2121 0.034 Uiso 1 1 calc R . . . .
C34 C 0.6164(6) 0.4089(16) 0.4148(14) 0.029(3) Uani 1 1 d . . . . .
C35 C 0.6544(6) 0.3310(15) 0.5271(12) 0.023(4) Uani 1 1 d . . . . .
C36 C 0.6795(6) 0.3087(15) 0.6003(13) 0.025(4) Uani 1 1 d . . . . .
C37 C 0.7046(6) 0.1998(16) 0.6306(14) 0.030(4) Uani 1 1 d . . . . .
H37 H 0.7059 0.1462 0.6038 0.035 Uiso 1 1 calc R . . . .
C38 C 0.7274(6) 0.1721(15) 0.7001(12) 0.026(4) Uani 1 1 d . . . . .
H38 H 0.7425 0.0962 0.7237 0.031 Uiso 1 1 calc R . . . .
C39 C 0.7064(6) 0.3547(17) 0.7010(16) 0.037(4) Uani 1 1 d . . . . .
H39 H 0.7074 0.4104 0.7246 0.044 Uiso 1 1 calc R . . . .
C40 C 0.6824(6) 0.3879(17) 0.6351(15) 0.037(4) Uani 1 1 d . . . . .
H40 H 0.6676 0.4643 0.6126 0.044 Uiso 1 1 calc DR . . . .
C49 C 0.6945(5) 0.0217(16) -0.0770(12) 0.024(3) Uani 1 1 d . . . . .
C50 C 0.8380(7) 0.0506(18) -0.2339(16) 0.040(5) Uani 1 1 d . . . . .
C51 C 0.8277(6) 0.3774(15) -0.2353(13) 0.025(4) Uani 1 1 d . . . . .
C52 C 0.6838(5) 0.3445(13) -0.0757(10) 0.014(2) Uani 1 1 d . . . . .
C53 C 0.8007(5) 0.2237(15) -0.0188(12) 0.024(4) Uani 1 1 d . . . . .
H53 H 0.7869 0.3005 -0.0436 0.028 Uiso 1 1 calc R . . . .
C54 C 0.8241(6) 0.1964(14) 0.0497(14) 0.028(4) Uani 1 1 d . . . . .
H54 H 0.8274 0.2544 0.0691 0.033 Uiso 1 1 calc R . . . .
C55 C 0.8430(6) 0.083(2) 0.0913(17) 0.046(6) Uani 1 1 d . . . . .
C56 C 0.8402(6) 0.0085(15) 0.0529(14) 0.030(5) Uani 1 1 d . . . . .
H56 H 0.8556 -0.0675 0.0745 0.036 Uiso 1 1 calc R . . . .
C57 C 0.8167(6) 0.0379(15) -0.0139(12) 0.024(4) Uani 1 1 d . . . . .
H57 H 0.8140 -0.0195 -0.0346 0.029 Uiso 1 1 calc R . . . .
C58 C 0.8669(7) 0.0634(17) 0.1619(15) 0.036(5) Uani 1 1 d . . . . .
C59 C 0.9032(7) -0.0077(17) 0.2759(13) 0.033(5) Uani 1 1 d . . . . .
C60 C 0.9297(6) -0.0838(15) 0.3466(12) 0.026(4) Uani 1 1 d . . . . .
C61 C 0.9567(7) -0.0342(17) 0.3773(15) 0.038(5) Uani 1 1 d . . . . .
H61 H 0.9579 0.0450 0.3511 0.045 Uiso 1 1 calc R . . . .
C62 C 0.9810(7) -0.0966(18) 0.4434(18) 0.046(6) Uani 1 1 d . . . . .
H62 H 0.9988 -0.0605 0.4631 0.055 Uiso 1 1 calc R . . . .
C63 C 0.9566(7) -0.2609(15) 0.4521(14) 0.037(5) Uani 1 1 d . . . . .
H63 H 0.9577 -0.3411 0.4765 0.044 Uiso 1 1 calc R . . . .
C64 C 0.9302(7) -0.2009(17) 0.3863(16) 0.040(5) Uani 1 1 d . . . . .
H64 H 0.9126 -0.2391 0.3681 0.047 Uiso 1 1 calc R . . . .
C73 C 0.9436(7) -0.1366(19) -0.3251(13) 0.036(5) Uani 1 1 d . . . . .
C74 C 0.0965(6) 0.8542(18) 0.5119(13) 0.034(5) Uani 1 1 d . . . . .
C75 C 1.0835(7) -0.4800(17) -0.4885(14) 0.036(5) Uani 1 1 d . . . . .
C76 C 0.9331(6) 0.5466(14) -0.3239(14) 0.029(5) Uani 1 1 d . . . . .
C77 C 0.0541(7) 1.4907(16) -0.2680(14) 0.034(5) Uani 1 1 d . . . . .
H77 H 0.0405 1.4541 -0.2945 0.041 Uiso 1 1 calc R . . . .
C78 C 0.0764(7) 1.4277(17) -0.1975(14) 0.035(5) Uani 1 1 d . . . . .
H78 H 0.0776 1.3475 -0.1762 0.042 Uiso 1 1 calc R . . . .
C79 C 0.0977(6) 1.4762(16) -0.1552(14) 0.030(4) Uani 1 1 d . . . . .
C80 C 0.0941(7) 1.5953(18) -0.1897(14) 0.036(5) Uani 1 1 d . . . . .
H80 H 0.1081 1.6344 -0.1658 0.044 Uiso 1 1 calc R . . . .
C81 C 0.0695(7) 1.6564(16) -0.2600(13) 0.031(4) Uani 1 1 d . . . . .
H81 H 0.0654 1.7372 -0.2802 0.037 Uiso 1 1 calc R . . . .
C82 C 0.1206(7) 1.4012(17) -0.0814(15) 0.036(5) Uani 1 1 d . . . . .
C83 C 0.1568(7) 1.3237(18) 0.0301(15) 0.037(5) Uani 1 1 d . . . . .
C84 C 0.1842(6) 1.3061(16) 0.0978(14) 0.032(5) Uani 1 1 d . . . . .
C85 C 0.2084(6) 1.1952(15) 0.1335(13) 0.028(4) Uani 1 1 d . . . . .
H85 H 0.2070 1.1368 0.1129 0.034 Uiso 1 1 calc R . . . .
C86 C 0.2341(6) 1.1733(15) 0.1989(15) 0.035(5) Uani 1 1 d . . . . .
H86 H 0.2523 1.1005 0.2181 0.042 Uiso 1 1 calc R . . . .
C87 C 0.2114(7) 1.3490(14) 0.2069(12) 0.028(4) Uani 1 1 d . . . . .
H87 H 0.2120 1.4030 0.2322 0.033 Uiso 1 1 calc R . . . .
C88 C 0.1850(7) 1.3814(17) 0.1381(14) 0.035(5) Uani 1 1 d . . . . .
H88 H 0.1677 1.4556 0.1195 0.042 Uiso 1 1 calc R . . . .
O1 O 0.3116(11) 0.794(3) 0.771(2) 0.164(13) Uani 1 1 d D U . . .
H1 H 0.3173 0.7248 0.7756 0.246 Uiso 1 1 calc DR . . . .
C17 C 0.3063(8) 0.803(3) 0.852(2) 0.158(17) Uani 1 1 d D U . . .
H17A H 0.3368 0.7794 0.8725 0.190 Uiso 1 1 calc DR . . . .
H17B H 0.2870 0.7466 0.8907 0.190 Uiso 1 1 calc DR . . . .
C18 C 0.2862(12) 0.916(3) 0.864(3) 0.109(11) Uani 1 1 d D U . . .
H18A H 0.2811 0.9048 0.9252 0.164 Uiso 1 1 calc GR . . . .
H18B H 0.2571 0.9463 0.8402 0.164 Uiso 1 1 calc GR . . . .
H18C H 0.3075 0.9710 0.8358 0.164 Uiso 1 1 calc GR . . . .
O2 O 0.4534(13) 0.920(4) 0.547(3) 0.197(15) Uani 1 1 d D U . . .
N11 N 0.4869(9) 0.859(4) 0.440(3) 0.21(3) Uani 1 1 d D . . . .
C19 C 0.4495(12) 0.877(5) 0.495(3) 0.178(19) Uani 1 1 d D U . . .
H19 H 0.4212 0.8560 0.4941 0.213 Uiso 1 1 calc R . . . .
C20 C 0.5306(11) 0.890(6) 0.440(4) 0.23(4) Uani 1 1 d D . . . .
H20A H 0.5325 0.8922 0.4959 0.338 Uiso 1 1 calc GR . . . .
H20B H 0.5336 0.9646 0.3964 0.338 Uiso 1 1 calc GR . . . .
H20C H 0.5554 0.8328 0.4278 0.338 Uiso 1 1 calc DGR . . . .
C21 C 0.491(3) 0.844(5) 0.359(3) 0.24(4) Uani 1 1 d D . . . .
H21C H 0.5072 0.9008 0.3153 0.358 Uiso 1 1 calc GR . . . .
H21D H 0.4599 0.8520 0.3440 0.358 Uiso 1 1 calc GR . . . .
H21E H 0.5070 0.7674 0.3641 0.358 Uiso 1 1 calc DGR . . . .
O3 O 0.3363(18) 0.509(4) 0.831(2) 0.30(3) Uani 1 1 d D U . . .
N12 N 0.3031(7) 0.437(2) 0.9639(16) 0.074(8) Uani 1 1 d D . . . .
C22 C 0.3356(11) 0.426(3) 0.896(2) 0.098(11) Uani 1 1 d D U . . .
H22 H 0.3561 0.3577 0.9013 0.118 Uiso 1 1 calc R . . . .
C23 C 0.2564(9) 0.496(3) 0.973(4) 0.20(3) Uani 1 1 d D U . . .
H23A H 0.2457 0.4807 1.0329 0.300 Uiso 1 1 calc R . . . .
H23B H 0.2556 0.5776 0.9428 0.300 Uiso 1 1 calc DR . . . .
H23C H 0.2366 0.4675 0.9480 0.300 Uiso 1 1 calc R . . . .
C24 C 0.3119(10) 0.348(2) 1.0441(18) 0.082(11) Uani 1 1 d D . . . .
H24A H 0.3132 0.2738 1.0389 0.123 Uiso 1 1 calc GR . . . .
H24B H 0.2874 0.3576 1.0882 0.123 Uiso 1 1 calc GR . . . .
H24C H 0.3412 0.3518 1.0594 0.123 Uiso 1 1 calc GR . . . .
O4 O 0.5608(14) 0.620(3) 0.534(3) 0.207(18) Uani 1 1 d D U . . .
H4 H 0.5668 0.6665 0.5533 0.310 Uiso 1 1 calc DR . . . .
C41 C 0.5568(8) 0.514(3) 0.602(2) 0.173(17) Uani 1 1 d D U . . .
H41A H 0.5472 0.5331 0.6543 0.208 Uiso 1 1 calc DR . . . .
H41B H 0.5883 0.4719 0.6071 0.208 Uiso 1 1 calc DR . . . .
C42 C 0.5272(17) 0.427(4) 0.609(4) 0.20(2) Uani 1 1 d D U . . .
H42A H 0.5019 0.4654 0.5740 0.299 Uiso 1 1 calc GR . . . .
H42B H 0.5150 0.3919 0.6679 0.299 Uiso 1 1 calc GR . . . .
H42C H 0.5459 0.3681 0.5879 0.299 Uiso 1 1 calc GR . . . .
O5 O 0.7040(14) 0.593(6) 0.294(4) 0.39(4) Uani 1 1 d D U . . .
N23 N 0.7370(10) 0.713(3) 0.176(3) 0.148(16) Uani 1 1 d D U . . .
C43 C 0.6988(17) 0.685(6) 0.236(6) 0.37(5) Uani 1 1 d D U . . .
H43 H 0.6706 0.7353 0.2328 0.439 Uiso 1 1 calc R . . . .
C44 C 0.7806(10) 0.640(4) 0.192(4) 0.21(3) Uani 1 1 d D U . . .
H44A H 0.7799 0.5938 0.2524 0.316 Uiso 1 1 calc GR . . . .
H44B H 0.8049 0.6870 0.1757 0.316 Uiso 1 1 calc GR . . . .
H44C H 0.7865 0.5904 0.1583 0.316 Uiso 1 1 calc GR . . . .
C45 C 0.7337(19) 0.815(4) 0.101(3) 0.23(3) Uani 1 1 d D U . . .
H45C H 0.7170 0.8050 0.0613 0.346 Uiso 1 1 calc GR . . . .
H45D H 0.7645 0.8299 0.0742 0.346 Uiso 1 1 calc GR . . . .
H45E H 0.7175 0.8799 0.1177 0.346 Uiso 1 1 calc GR . . . .
O6 O 0.5865(16) 0.821(5) 0.583(2) 0.26(2) Uani 1 1 d D U . . .
N24 N 0.5496(7) 0.799(2) 0.7131(14) 0.081(7) Uani 1 1 d D U . . .
C46 C 0.5833(9) 0.841(3) 0.648(2) 0.110(11) Uani 1 1 d D U . . .
H46 H 0.6035 0.8850 0.6536 0.132 Uiso 1 1 calc R . . . .
C47 C 0.5082(9) 0.763(3) 0.707(3) 0.14(2) Uani 1 1 d D . . . .
H47A H 0.4909 0.7379 0.7631 0.209 Uiso 1 1 calc R . . . .
H47B H 0.4895 0.8275 0.6682 0.209 Uiso 1 1 calc R . . . .
H47C H 0.5163 0.7007 0.6848 0.209 Uiso 1 1 calc DR . . . .
C48 C 0.5582(9) 0.799(2) 0.7938(14) 0.062(8) Uani 1 1 d D . . . .
H48A H 0.5913 0.7895 0.7953 0.094 Uiso 1 1 calc GR . . . .
H48B H 0.5455 0.7368 0.8400 0.094 Uiso 1 1 calc GR . . . .
H48C H 0.5438 0.8719 0.8005 0.094 Uiso 1 1 calc GR . . . .
O7 O 0.8229(13) -0.228(3) 0.283(3) 0.25(3) Uani 1 1 d D . . . .
H7 H 0.8266 -0.2957 0.2853 0.372 Uiso 1 1 calc R . . . .
C65 C 0.7907(13) -0.213(3) 0.351(2) 0.110(14) Uani 1 1 d D . . . .
H65A H 0.7975 -0.2770 0.4038 0.132 Uiso 1 1 calc DR . . . .
H65B H 0.7597 -0.2138 0.3395 0.132 Uiso 1 1 calc R . . . .
C66 C 0.7916(12) -0.100(3) 0.362(3) 0.103(13) Uani 1 1 d D . . . .
H66A H 0.7854 -0.1104 0.4225 0.155 Uiso 1 1 calc GR . . . .
H66B H 0.7683 -0.0414 0.3309 0.155 Uiso 1 1 calc GR . . . .
H66C H 0.8218 -0.0777 0.3399 0.155 Uiso 1 1 calc GR . . . .
O8 O 0.9540(16) -0.078(5) 0.033(3) 0.240(19) Uani 1 1 d D U . . .
N35 N 0.9903(9) -0.128(3) -0.077(3) 0.146(12) Uani 1 1 d D U . . .
C67 C 0.9561(15) -0.137(5) -0.010(3) 0.171(14) Uani 1 1 d D U . . .
H67 H 0.9348 -0.1882 0.0026 0.205 Uiso 1 1 calc R . . . .
C68 C 1.0336(11) -0.107(5) -0.066(5) 0.21(3) Uani 1 1 d D U . . .
H68A H 1.0365 -0.1341 -0.0048 0.317 Uiso 1 1 calc GR . . . .
H68B H 1.0349 -0.0257 -0.0908 0.317 Uiso 1 1 calc GR . . . .
H68C H 1.0586 -0.1485 -0.0934 0.317 Uiso 1 1 calc GR . . . .
C69 C 0.979(2) -0.173(6) -0.136(4) 0.24(2) Uani 1 1 d D U . . .
H69A H 0.9563 -0.1168 -0.1711 0.364 Uiso 1 1 calc GR . . . .
H69B H 0.9661 -0.2432 -0.1039 0.364 Uiso 1 1 calc GR . . . .
H69C H 1.0065 -0.1893 -0.1724 0.364 Uiso 1 1 calc GR . . . .
O9 O 0.8380(16) -0.490(4) 0.339(2) 0.232(18) Uani 1 1 d D U . . .
N36 N 0.8003(8) -0.5679(19) 0.4665(17) 0.078(8) Uani 1 1 d D . . . .
C70 C 0.8350(16) -0.576(4) 0.401(3) 0.19(2) Uani 1 1 d D U . . .
H70 H 0.8553 -0.6448 0.4057 0.228 Uiso 1 1 calc R . . . .
C71 C 0.7612(10) -0.4771(19) 0.457(3) 0.14(2) Uani 1 1 d D . . . .
H71A H 0.7624 -0.4254 0.3976 0.203 Uiso 1 1 calc DGR . . . .
H71B H 0.7620 -0.4349 0.4938 0.203 Uiso 1 1 calc GR . . . .
H71C H 0.7329 -0.5100 0.4727 0.203 Uiso 1 1 calc GR . . . .
C72 C 0.8088(10) -0.654(2) 0.5485(16) 0.073(9) Uani 1 1 d D . . . .
H72A H 0.8014 -0.7259 0.5514 0.109 Uiso 1 1 calc GR . . . .
H72B H 0.7896 -0.6295 0.5934 0.109 Uiso 1 1 calc GR . . . .
H72C H 0.8410 -0.6636 0.5562 0.109 Uiso 1 1 calc GR . . . .
O10 O 0.0650(14) 1.627(3) 0.019(3) 0.22(2) Uani 1 1 d D . . . .
H10 H 0.0724 1.6881 0.0169 0.326 Uiso 1 1 calc R . . . .
C89 C 0.059(2) 1.555(3) 0.106(3) 0.18(3) Uani 1 1 d D . . . .
H89A H 0.0360 1.5950 0.1383 0.218 Uiso 1 1 calc DR . . . .
H89B H 0.0880 1.5342 0.1305 0.218 Uiso 1 1 calc R . . . .
C90 C 0.0423(12) 1.446(3) 0.112(2) 0.106(14) Uani 1 1 d D . . . .
H90A H 0.0678 1.3960 0.0933 0.159 Uiso 1 1 calc GR . . . .
H90B H 0.0176 1.4655 0.0768 0.159 Uiso 1 1 calc GR . . . .
H90C H 0.0311 1.4058 0.1717 0.159 Uiso 1 1 calc GR . . . .
O11 O 0.2094(19) 1.575(3) -0.206(3) 0.28(3) Uani 1 1 d D . . . .
N47 N 0.2399(10) 1.709(3) -0.319(2) 0.147(11) Uani 1 1 d D U . . .
C91 C 0.2076(14) 1.677(3) -0.249(3) 0.147(11) Uani 1 1 d D . . . .
H91 H 0.1846 1.7320 -0.2349 0.177 Uiso 1 1 calc R . . . .
C92 C 0.2847(10) 1.640(3) -0.317(3) 0.17(2) Uani 1 1 d D U . . .
H92A H 0.2885 1.5876 -0.2589 0.248 Uiso 1 1 calc DGR . . . .
H92B H 0.3082 1.6892 -0.3367 0.248 Uiso 1 1 calc GR . . . .
H92C H 0.2878 1.5957 -0.3544 0.248 Uiso 1 1 calc GR . . . .
C93 C 0.2359(18) 1.824(3) -0.379(3) 0.20(2) Uani 1 1 d D U . . .
H93A H 0.2035 1.8569 -0.3814 0.299 Uiso 1 1 calc GR . . . .
H93B H 0.2501 1.8238 -0.4349 0.299 Uiso 1 1 calc GR . . . .
H93C H 0.2513 1.8692 -0.3601 0.299 Uiso 1 1 calc GR . . . .
O12 O 0.0847(19) 1.823(6) 0.089(2) 0.29(2) Uani 1 1 d D U . . .
N48 N 0.0523(7) 1.795(2) 0.222(2) 0.085(9) Uani 1 1 d D . . . .
C94 C 0.0832(18) 1.845(5) 0.153(3) 0.18(2) Uani 1 1 d D U . . .
H94 H 0.1022 1.8938 0.1560 0.217 Uiso 1 1 calc R . . . .
C95 C 0.0121(11) 1.755(3) 0.214(3) 0.132(19) Uani 1 1 d D . . . .
H95A H -0.0151 1.7881 0.2426 0.198 Uiso 1 1 calc GR . . . .
H95B H 0.0160 1.6717 0.2397 0.198 Uiso 1 1 calc GR . . . .
H95C H 0.0085 1.7777 0.1535 0.198 Uiso 1 1 calc DGR . . . .
C96 C 0.0634(12) 1.791(3) 0.302(2) 0.118(18) Uani 1 1 d D . . . .
H96A H 0.0963 1.7650 0.3054 0.178 Uiso 1 1 calc GR . . . .
H96B H 0.0463 1.7378 0.3489 0.178 Uiso 1 1 calc GR . . . .
H96C H 0.0552 1.8669 0.3061 0.178 Uiso 1 1 calc GR . . . .


_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 Au7 3.2100(12) 2_665 ?
Au1 C1 1.994(18) . ?
Au1 C74 1.95(2) . ?
Au2 Au5 3.2177(11) 2_675 ?
Au2 C2 2.022(15) . ?
Au2 C25 1.958(17) . ?
Au3 Au6 3.0244(10) 2_675 ?
Au3 C3 2.011(15) . ?
Au3 C28 2.020(17) 1_565 ?
Au4 Au8 3.0319(12) 2_754 ?
Au4 C4 2.040(19) 1_634 ?
Au4 C75 1.98(2) . ?
Au5 Au2 3.2176(11) 2_675 ?
Au5 C26 2.019(17) . ?
Au5 C49 1.970(15) 1_565 ?
Au6 Au3 3.0244(10) 2_675 ?
Au6 C27 1.962(16) . ?
Au6 C52 1.962(15) . ?
Au7 Au1 3.2100(12) 2_665 ?
Au7 C50 2.04(2) . ?
Au7 C73 1.97(2) . ?
Au8 Au4 3.0320(12) 2_754 ?
Au8 C51 2.011(17) . ?
Au8 C76 1.964(18) . ?
Fe1 N1 1.955(16) . ?
Fe1 N2 2.004(12) . ?
Fe1 N3 1.998(14) . ?
Fe1 N4 1.952(17) . ?
Fe1 N5 2.057(14) . ?
Fe1 N46 2.034(17) . ?
Fe2 N10 1.989(14) 1_554 ?
Fe2 N13 1.961(13) . ?
Fe2 N14 1.959(14) . ?
Fe2 N15 1.938(13) . ?
Fe2 N16 1.910(14) . ?
Fe2 N17 2.013(16) . ?
Fe3 N22 2.046(16) 1_554 ?
Fe3 N25 2.005(13) . ?
Fe3 N26 1.937(18) . ?
Fe3 N27 1.988(17) . ?
Fe3 N28 1.998(13) . ?
Fe3 N29 2.030(17) . ?
Fe4 N34 2.139(17) 1_554 ?
Fe4 N37 2.085(18) . ?
Fe4 N38 2.119(17) 1_644 ?
Fe4 N39 2.125(17) . ?
Fe4 N40 2.084(17) 1_545 ?
Fe4 N41 2.132(16) 1_635 ?
N1 C1 1.15(2) . ?
N2 C2 1.124(19) . ?
N3 C3 1.14(2) . ?
N4 C4 1.13(2) . ?
N5 C5 1.36(2) . ?
N5 C9 1.34(2) . ?
N6 N7 1.38(2) . ?
N6 C10 1.30(2) . ?
N7 C11 1.34(2) . ?
N8 N9 1.400(18) . ?
N8 C10 1.38(2) . ?
N8 C11 1.35(2) . ?
N10 Fe2 1.989(14) 1_556 ?
N10 C14 1.34(2) . ?
N10 C15 1.36(2) . ?
N13 C25 1.15(2) . ?
N14 C26 1.11(2) . ?
N15 C27 1.20(2) . ?
N16 C28 1.15(2) . ?
N17 C29 1.34(2) . ?
N17 C33 1.35(2) . ?
N18 N19 1.37(2) . ?
N18 C34 1.34(2) . ?
N19 C35 1.34(2) . ?
N20 N21 1.42(2) . ?
N20 C34 1.37(2) . ?
N20 C35 1.35(2) . ?
N22 Fe3 2.046(16) 1_556 ?
N22 C38 1.38(2) . ?
N22 C39 1.35(2) . ?
N25 C49 1.15(2) . ?
N26 C50 1.14(3) . ?
N27 C51 1.12(2) . ?
N28 C52 1.166(19) . ?
N29 C53 1.36(2) . ?
N29 C57 1.37(2) . ?
N30 N31 1.37(3) . ?
N30 C58 1.35(3) . ?
N31 C59 1.33(3) . ?
N32 N33 1.44(2) . ?
N32 C58 1.35(3) . ?
N32 C59 1.35(3) . ?
N34 Fe4 2.139(17) 1_556 ?
N34 C62 1.38(3) . ?
N34 C63 1.32(2) . ?
N37 C73 1.19(3) . ?
N38 Fe4 2.119(17) 1_466 ?
N38 C74 1.16(3) . ?
N39 C75 1.15(3) . ?
N40 Fe4 2.084(17) 1_565 ?
N40 C76 1.17(2) . ?
N41 Fe4 2.132(16) 1_475 ?
N41 C77 1.36(2) . ?
N41 C81 1.33(2) . ?
N42 N43 1.38(3) . ?
N42 C82 1.34(3) . ?
N43 C83 1.30(3) . ?
N44 N45 1.41(2) . ?
N44 C82 1.35(3) . ?
N44 C83 1.39(3) . ?
N46 C86 1.32(2) . ?
N46 C87 1.34(2) . ?
C4 Au4 2.040(19) 1_476 ?
C5 C6 1.35(3) . ?
C6 C7 1.40(2) . ?
C7 C8 1.42(2) . ?
C7 C10 1.48(2) . ?
C8 C9 1.38(3) . ?
C11 C12 1.45(3) . ?
C12 C13 1.39(3) . ?
C12 C16 1.41(3) . ?
C13 C14 1.37(3) . ?
C15 C16 1.41(3) . ?
C28 Au3 2.020(16) 1_545 ?
C29 C30 1.36(3) . ?
C30 C31 1.39(3) . ?
C31 C32 1.38(3) . ?
C31 C34 1.44(3) . ?
C32 C33 1.39(3) . ?
C35 C36 1.49(2) . ?
C36 C37 1.40(3) . ?
C36 C40 1.38(2) . ?
C37 C38 1.37(3) . ?
C39 C40 1.33(3) . ?
C49 Au5 1.970(15) 1_545 ?
C53 C54 1.37(3) . ?
C54 C55 1.40(3) . ?
C55 C56 1.37(3) . ?
C55 C58 1.43(3) . ?
C56 C57 1.35(3) . ?
C59 C60 1.48(3) . ?
C60 C61 1.40(3) . ?
C60 C64 1.40(3) . ?
C61 C62 1.35(3) . ?
C63 C64 1.38(3) . ?
C77 C78 1.38(3) . ?
C78 C79 1.41(2) . ?
C79 C80 1.41(3) . ?
C79 C82 1.46(3) . ?
C80 C81 1.41(3) . ?
C83 C84 1.46(3) . ?
C84 C85 1.42(3) . ?
C84 C88 1.39(3) . ?
C85 C86 1.38(3) . ?
C87 C88 1.42(3) . ?
O1 C17 1.423(10) . ?
C17 C18 1.527(10) . ?
O2 C19 1.233(19) . ?
N11 C19 1.375(18) . ?
N11 C20 1.450(10) . ?
N11 C21 1.443(10) . ?
O3 C22 1.218(19) . ?
N12 C22 1.399(18) . ?
N12 C23 1.457(10) . ?
N12 C24 1.446(10) . ?
O4 C41 1.430(10) . ?
C41 C42 1.529(10) . ?
O5 C43 1.22(2) . ?
N23 C43 1.408(18) . ?
N23 C44 1.448(7) . ?
N23 C45 1.447(7) . ?
O6 C46 1.215(19) . ?
N24 C46 1.392(18) . ?
N24 C47 1.454(7) . ?
N24 C48 1.448(7) . ?
O7 C65 1.418(10) . ?
C65 C66 1.533(10) . ?
O8 C67 1.236(19) . ?
N35 C67 1.387(19) . ?
N35 C68 1.446(10) . ?
N35 C69 1.445(10) . ?
O9 C70 1.22(2) . ?
N36 C70 1.40(2) . ?
N36 C71 1.456(7) . ?
N36 C72 1.448(7) . ?
O10 C89 1.423(10) . ?
C89 C90 1.536(10) . ?
O11 C91 1.227(18) . ?
N47 C91 1.384(19) . ?
N47 C92 1.449(10) . ?
N47 C93 1.443(10) . ?
O12 C94 1.22(2) . ?
N48 C94 1.40(2) . ?
N48 C95 1.460(10) . ?
N48 C96 1.447(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Au7 91.0(6) . 2_665 ?
C74 Au1 Au7 90.3(6) . 2_665 ?
C74 Au1 C1 178.2(8) . . ?
C2 Au2 Au5 90.5(5) . 2_675 ?
C25 Au2 Au5 91.9(5) . 2_675 ?
C25 Au2 C2 177.4(7) . . ?
C3 Au3 Au6 97.7(6) . 2_675 ?
C3 Au3 C28 176.9(7) . 1_565 ?
C28 Au3 Au6 81.4(5) 1_565 2_675 ?
C4 Au4 Au8 82.3(6) 1_634 2_754 ?
C75 Au4 Au8 97.8(6) . 2_754 ?
C75 Au4 C4 179.3(7) . 1_634 ?
C26 Au5 Au2 91.0(5) . 2_675 ?
C49 Au5 Au2 91.8(6) 1_565 2_675 ?
C49 Au5 C26 177.2(8) 1_565 . ?
C27 Au6 Au3 98.1(5) . 2_675 ?
C52 Au6 Au3 81.9(5) . 2_675 ?
C52 Au6 C27 177.3(6) . . ?
C50 Au7 Au1 91.9(7) . 2_665 ?
C73 Au7 Au1 91.6(6) . 2_665 ?
C73 Au7 C50 175.4(9) . . ?
C51 Au8 Au4 99.3(6) . 2_754 ?
C76 Au8 Au4 82.3(6) . 2_754 ?
C76 Au8 C51 177.0(7) . . ?
N1 Fe1 N2 93.0(5) . . ?
N1 Fe1 N3 177.8(5) . . ?
N1 Fe1 N5 91.8(6) . . ?
N1 Fe1 N46 88.1(6) . . ?
N2 Fe1 N5 90.2(5) . . ?
N2 Fe1 N46 89.9(5) . . ?
N3 Fe1 N2 89.2(5) . . ?
N3 Fe1 N5 88.6(6) . . ?
N3 Fe1 N46 91.6(6) . . ?
N4 Fe1 N1 86.3(6) . . ?
N4 Fe1 N2 179.3(6) . . ?
N4 Fe1 N3 91.5(6) . . ?
N4 Fe1 N5 89.8(6) . . ?
N4 Fe1 N46 90.1(6) . . ?
N46 Fe1 N5 179.8(6) . . ?
N10 Fe2 N17 179.9(6) 1_554 . ?
N13 Fe2 N10 87.7(5) . 1_554 ?
N13 Fe2 N17 92.3(5) . . ?
N14 Fe2 N10 89.6(6) . 1_554 ?
N14 Fe2 N13 92.5(6) . . ?
N14 Fe2 N17 90.4(6) . . ?
N15 Fe2 N10 91.8(6) . 1_554 ?
N15 Fe2 N13 178.8(6) . . ?
N15 Fe2 N14 88.7(6) . . ?
N15 Fe2 N17 88.2(6) . . ?
N16 Fe2 N10 90.5(6) . 1_554 ?
N16 Fe2 N13 87.9(5) . . ?
N16 Fe2 N14 179.6(6) . . ?
N16 Fe2 N15 90.9(6) . . ?
N16 Fe2 N17 89.4(6) . . ?
N25 Fe3 N22 87.9(6) . 1_554 ?
N25 Fe3 N29 92.4(6) . . ?
N26 Fe3 N22 89.8(7) . 1_554 ?
N26 Fe3 N25 91.1(6) . . ?
N26 Fe3 N27 89.0(6) . . ?
N26 Fe3 N28 178.5(6) . . ?
N26 Fe3 N29 89.7(6) . . ?
N27 Fe3 N22 91.6(6) . 1_554 ?
N27 Fe3 N25 179.5(6) . . ?
N27 Fe3 N28 92.4(5) . . ?
N27 Fe3 N29 88.1(6) . . ?
N28 Fe3 N22 90.8(6) . 1_554 ?
N28 Fe3 N25 87.6(5) . . ?
N28 Fe3 N29 89.7(5) . . ?
N29 Fe3 N22 179.4(5) . 1_554 ?
N37 Fe4 N34 87.4(7) . 1_554 ?
N37 Fe4 N38 91.7(6) . 1_644 ?
N37 Fe4 N39 178.9(7) . . ?
N37 Fe4 N41 92.9(6) . 1_635 ?
N38 Fe4 N34 90.6(6) 1_644 1_554 ?
N38 Fe4 N39 88.6(6) 1_644 . ?
N38 Fe4 N41 88.2(6) 1_644 1_635 ?
N39 Fe4 N34 91.6(6) . 1_554 ?
N39 Fe4 N41 88.1(6) . 1_635 ?
N40 Fe4 N34 90.0(6) 1_545 1_554 ?
N40 Fe4 N37 86.8(6) 1_545 . ?
N40 Fe4 N38 178.4(7) 1_545 1_644 ?
N40 Fe4 N39 92.9(6) 1_545 . ?
N40 Fe4 N41 91.1(6) 1_545 1_635 ?
N41 Fe4 N34 178.8(6) 1_635 1_554 ?
C1 N1 Fe1 164.8(14) . . ?
C2 N2 Fe1 179.8(15) . . ?
C3 N3 Fe1 167.3(14) . . ?
C4 N4 Fe1 174.6(16) . . ?
C5 N5 Fe1 119.1(11) . . ?
C9 N5 Fe1 124.6(11) . . ?
C9 N5 C5 116.3(15) . . ?
C10 N6 N7 106.9(15) . . ?
C11 N7 N6 107.3(15) . . ?
C10 N8 N9 128.2(15) . . ?
C11 N8 N9 127.2(15) . . ?
C11 N8 C10 104.4(13) . . ?
C14 N10 Fe2 122.2(11) . 1_556 ?
C14 N10 C15 114.7(15) . . ?
C15 N10 Fe2 123.0(12) . 1_556 ?
C25 N13 Fe2 165.8(13) . . ?
C26 N14 Fe2 178.5(15) . . ?
C27 N15 Fe2 169.3(13) . . ?
C28 N16 Fe2 173.1(14) . . ?
C29 N17 Fe2 121.2(11) . . ?
C29 N17 C33 114.0(16) . . ?
C33 N17 Fe2 124.8(13) . . ?
C34 N18 N19 109.5(14) . . ?
C35 N19 N18 107.1(15) . . ?
C34 N20 N21 126.3(16) . . ?
C35 N20 N21 125.5(15) . . ?
C35 N20 C34 108.1(14) . . ?
C38 N22 Fe3 119.7(12) . 1_556 ?
C39 N22 Fe3 125.2(13) . 1_556 ?
C39 N22 C38 115.0(17) . . ?
C49 N25 Fe3 165.6(15) . . ?
C50 N26 Fe3 174.3(16) . . ?
C51 N27 Fe3 167.9(15) . . ?
C52 N28 Fe3 173.8(12) . . ?
C53 N29 Fe3 120.4(12) . . ?
C53 N29 C57 115.0(17) . . ?
C57 N29 Fe3 124.6(13) . . ?
C58 N30 N31 108.9(17) . . ?
C59 N31 N30 107.4(17) . . ?
C58 N32 N33 126.0(18) . . ?
C59 N32 N33 124.9(17) . . ?
C59 N32 C58 109.0(17) . . ?
C62 N34 Fe4 119.2(14) . 1_556 ?
C63 N34 Fe4 122.6(13) . 1_556 ?
C63 N34 C62 118.2(18) . . ?
C73 N37 Fe4 162.7(17) . . ?
C74 N38 Fe4 175.4(15) . 1_466 ?
C75 N39 Fe4 166.4(17) . . ?
C76 N40 Fe4 173.1(15) . 1_565 ?
C77 N41 Fe4 116.4(13) . 1_475 ?
C81 N41 Fe4 123.7(12) . 1_475 ?
C81 N41 C77 119.8(17) . . ?
C82 N42 N43 106.5(17) . . ?
C83 N43 N42 108.3(18) . . ?
C82 N44 N45 127.8(18) . . ?
C82 N44 C83 104.4(17) . . ?
C83 N44 N45 127.8(17) . . ?
C86 N46 Fe1 121.1(13) . . ?
C86 N46 C87 116.8(18) . . ?
C87 N46 Fe1 121.9(12) . . ?
N1 C1 Au1 177.7(16) . . ?
N2 C2 Au2 175.1(15) . . ?
N3 C3 Au3 176.2(16) . . ?
N4 C4 Au4 175.8(18) . 1_476 ?
C6 C5 N5 122.7(16) . . ?
C5 C6 C7 121.1(16) . . ?
C6 C7 C8 117.3(15) . . ?
C6 C7 C10 118.0(14) . . ?
C8 C7 C10 124.7(14) . . ?
C9 C8 C7 116.8(15) . . ?
N5 C9 C8 125.8(16) . . ?
N6 C10 N8 111.2(17) . . ?
N6 C10 C7 120.0(16) . . ?
N8 C10 C7 128.8(15) . . ?
N7 C11 N8 110.1(16) . . ?
N7 C11 C12 119.9(17) . . ?
N8 C11 C12 129.9(16) . . ?
C13 C12 C11 119.4(17) . . ?
C13 C12 C16 115.5(18) . . ?
C16 C12 C11 125.0(17) . . ?
C14 C13 C12 120.2(17) . . ?
N10 C14 C13 126.3(16) . . ?
N10 C15 C16 123.0(17) . . ?
C15 C16 C12 120.3(17) . . ?
N13 C25 Au2 177.6(16) . . ?
N14 C26 Au5 173.9(16) . . ?
N15 C27 Au6 174.2(14) . . ?
N16 C28 Au3 176.5(16) . 1_545 ?
N17 C29 C30 125.1(16) . . ?
C29 C30 C31 120.3(17) . . ?
C30 C31 C34 117.9(16) . . ?
C32 C31 C30 116.5(19) . . ?
C32 C31 C34 125.7(17) . . ?
C31 C32 C33 119.2(16) . . ?
N17 C33 C32 124.9(17) . . ?
N18 C34 N20 106.5(17) . . ?
N18 C34 C31 121.3(16) . . ?
N20 C34 C31 132.2(17) . . ?
N19 C35 N20 108.8(15) . . ?
N19 C35 C36 121.6(16) . . ?
N20 C35 C36 129.5(15) . . ?
C37 C36 C35 115.2(16) . . ?
C40 C36 C35 125.5(17) . . ?
C40 C36 C37 119.1(18) . . ?
C38 C37 C36 118.3(17) . . ?
C37 C38 N22 122.8(17) . . ?
C40 C39 N22 126.0(19) . . ?
C39 C40 C36 118.5(19) . . ?
N25 C49 Au5 177.3(17) . 1_545 ?
N26 C50 Au7 177(2) . . ?
N27 C51 Au8 175.1(16) . . ?
N28 C52 Au6 175.8(15) . . ?
N29 C53 C54 123.8(17) . . ?
C53 C54 C55 120.1(19) . . ?
C54 C55 C58 116(2) . . ?
C56 C55 C54 115(2) . . ?
C56 C55 C58 129(2) . . ?
C57 C56 C55 123.0(18) . . ?
C56 C57 N29 122.7(16) . . ?
N30 C58 C55 121.8(19) . . ?
N32 C58 N30 106.1(19) . . ?
N32 C58 C55 132.0(19) . . ?
N31 C59 N32 108.5(19) . . ?
N31 C59 C60 122.6(18) . . ?
N32 C59 C60 128.9(18) . . ?
C61 C60 C59 117.3(17) . . ?
C64 C60 C59 126.1(17) . . ?
C64 C60 C61 116.6(19) . . ?
C62 C61 C60 121.4(19) . . ?
C61 C62 N34 120.9(19) . . ?
N34 C63 C64 123.2(17) . . ?
C63 C64 C60 119.6(17) . . ?
N37 C73 Au7 179(2) . . ?
N38 C74 Au1 177.5(19) . . ?
N39 C75 Au4 172.9(18) . . ?
N40 C76 Au8 174.9(18) . . ?
N41 C77 C78 119.4(18) . . ?
C77 C78 C79 123.4(19) . . ?
C78 C79 C82 118.7(18) . . ?
C80 C79 C78 115.0(19) . . ?
C80 C79 C82 126.3(17) . . ?
C79 C80 C81 119.5(18) . . ?
N41 C81 C80 122.8(17) . . ?
N42 C82 N44 110.7(19) . . ?
N42 C82 C79 120.1(19) . . ?
N44 C82 C79 129.2(18) . . ?
N43 C83 N44 110(2) . . ?
N43 C83 C84 124.0(19) . . ?
N44 C83 C84 125.7(18) . . ?
C85 C84 C83 116.5(18) . . ?
C88 C84 C83 127.4(18) . . ?
C88 C84 C85 115.6(19) . . ?
C86 C85 C84 118.8(17) . . ?
N46 C86 C85 125.6(17) . . ?
N46 C87 C88 122.0(16) . . ?
C84 C88 C87 120.8(17) . . ?
O1 C17 C18 121(3) . . ?
C19 N11 C20 122.1(18) . . ?
C19 N11 C21 131(4) . . ?
C21 N11 C20 104(4) . . ?
O2 C19 N11 119(2) . . ?
C22 N12 C23 136(3) . . ?
C22 N12 C24 113(2) . . ?
C24 N12 C23 108(3) . . ?
O3 C22 N12 117(2) . . ?
O4 C41 C42 127(4) . . ?
C43 N23 C44 118.5(17) . . ?
C43 N23 C45 121(2) . . ?
C45 N23 C44 120.1(17) . . ?
O5 C43 N23 117(2) . . ?
C46 N24 C47 127(3) . . ?
C46 N24 C48 112(2) . . ?
C48 N24 C47 120(2) . . ?
O6 C46 N24 119(2) . . ?
O7 C65 C66 111(3) . . ?
C67 N35 C68 116(4) . . ?
C67 N35 C69 110(4) . . ?
C69 N35 C68 131(5) . . ?
O8 C67 N35 118(2) . . ?
C70 N36 C71 125(3) . . ?
C70 N36 C72 114(3) . . ?
C72 N36 C71 122(3) . . ?
O9 C70 N36 117(3) . . ?
O10 C89 C90 111(4) . . ?
C91 N47 C92 119(3) . . ?
C91 N47 C93 121(2) . . ?
C93 N47 C92 117(3) . . ?
O11 C91 N47 118(2) . . ?
C94 N48 C95 124(3) . . ?
C94 N48 C96 113(3) . . ?
C96 N48 C95 123(3) . . ?
O12 C94 N48 117(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9A O1 0.89 2.00 2.77(3) 143.7 .
N9 H9B O2 0.89 2.06 2.92(4) 163.6 .
N21 H21A O4 0.89 2.14 2.88(4) 139.4 .
N21 H21B O5 0.89 2.06 2.93(5) 167.2 .
N33 H33A O7 0.89 1.97 2.67(3) 134.7 .
N33 H33B O8 0.89 2.14 3.01(5) 165.6 .
N45 H45A O10 0.89 2.03 2.80(4) 145.1 .
N45 H45B O11 0.89 2.09 2.96(4) 164.9 .
C8 H8 N9 0.95 2.49 3.11(2) 123.0 .
C16 H16 N9 0.95 2.58 3.14(3) 118.1 .
C32 H32 N21 0.95 2.53 3.16(3) 123.5 .
C40 H40 N21 0.95 2.56 3.13(3) 118.3 .
C56 H56 N33 0.95 2.58 3.20(3) 123.1 .
C62 H62 N38 0.95 2.62 3.13(3) 113.8 1_645
C64 H64 N33 0.95 2.65 3.15(3) 113.9 .
C80 H80 N45 0.95 2.48 3.10(3) 123.1 .
C86 H86 N2 0.95 2.50 3.01(2) 113.5 .
C88 H88 N45 0.95 2.64 3.17(3) 115.6 .
O1 H1 O3 0.84 2.54 3.36(6) 164.8 .
C19 H19 N18 0.95 2.28 3.07(4) 139.4 2_666
C19 H19 N19 0.95 2.55 3.48(4) 164.6 2_666
C20 H20A O6 0.98 2.22 2.97(7) 132.5 .
C20 H20B O2 0.98 2.19 2.69(6) 110.4 2_676
C20 H20C O4 0.98 2.64 3.23(8) 118.6 .
C23 H23C N45 0.98 2.53 3.13(4) 119.9 1_546
O4 H4 O6 0.84 2.43 3.26(6) 170.1 .
C43 H43 N6 0.95 2.36 3.11(8) 135.9 2_676
C43 H43 N7 0.95 2.57 3.49(5) 163.6 2_676
C44 H44A O9 0.98 2.31 3.05(6) 131.2 1_565
C44 H44B O7 0.98 2.64 3.24(7) 120.3 1_565
C44 H44C O11 0.98 1.96 2.64(6) 124.9 2_675
C47 H47B N9 0.98 2.70 3.26(3) 117.0 .
C47 H47B O2 0.98 2.31 3.22(6) 154.1 .
O7 H7 O9 0.84 2.29 3.09(6) 160.9 .
C66 H66C N32 0.98 2.67 3.56(3) 150.3 .
C67 H67 N42 0.95 2.20 3.13(4) 166.6 2_665
C68 H68A O12 0.98 2.20 3.05(8) 144.2 1_635
C68 H68B O8 0.98 2.03 2.74(6) 127.9 2_755
C68 H68C N30 0.98 2.57 3.44(5) 148.9 2_755
C71 H71A O5 0.98 2.64 3.28(8) 123.5 1_545
C71 H71C N21 0.98 2.53 3.36(3) 142.5 1_545
O10 H10 O12 0.84 2.59 3.35(7) 151.4 .
C91 H91 N30 0.95 2.18 3.12(4) 175.6 2_675
C92 H92A O3 0.98 2.12 2.97(7) 143.7 1_564
C92 H92B N18 0.98 2.62 3.39(4) 135.1 2_675
C92 H92C O5 0.98 2.22 2.81(9) 117.3 2_675
C95 H95A N33 0.98 2.65 3.38(4) 131.6 1_475

