####################################################################### 
# 
# 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_100K
_audit_block_doi                 10.5517/ccdc.csd.cc280wbj
_database_code_depnum_ccdc_archive 'CCDC 2086217'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.2c00192 2022
loop_
_audit_author_name
_audit_author_address
'Maolin You'
;National University of Singapore
Singapore
;
_audit_update_record             
;
2022-03-16 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H84 Au2 B2 Fe4 N34, 0.5(H2 O)'
_chemical_formula_sum            'C80 H85 Au2 B2 Fe4 N34 O0.50'
_chemical_formula_weight         2169.77
_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'
B B 0.0013 0.0007 '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                   53.3227(16)
_cell_length_b                   31.1517(9)
_cell_length_c                   21.2752(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.2410(10)
_cell_angle_gamma                90
_cell_volume                     34662.1(17)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9253
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4982
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1075 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.6682.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             17264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0972
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -69
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            183796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.555
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      99.92
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                21894
_reflns_number_total             39898
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.462
_refine_diff_density_min         -1.884
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2244
_refine_ls_number_reflns         39898
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0692
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+680.0892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 H1A-N61_$1
 2 with sigma of 0.02
 H1B-N10
 2.35 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C157 \\sim C94 \\sim C106 \\sim C147 \\sim N36 \\sim N65 \\sim C154 \\sim C144:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C158 \\sim C132 \\sim C101 \\sim N33 \\sim N64: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C4 \\sim N4: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
N16 \\sim C16: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(N68) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C157) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N16) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Au1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 C157(H15M,H15N,H15O)
3.b Free rotating group:
 O1(H1A,H1B)
3.c Ternary CH refined with riding coordinates:
 B2(H2), B1(H1), B4(H4), B3(H3)
3.d Aromatic/amide H refined with riding coordinates:
 C28(H28), C48(H48), C53(H53), C65(H65), C70(H70), C76(H76), C82(H82),
 C90(H90), C92(H92), C100(H100), C104(H104), C110(H110), C127(H127), C133(H133),
  C139(H139), C156(H156), C86(H86), C51(H51), C88(H88), C89(H89), C95(H95),
 C97(H97), C99(H99), C101(H101), C103(H103), C105(H105), C58(H58), C109(H109),
 C60(H60), C111(H111), C21(H21), C27(H27), C68(H68), C41(H41), C128(H128),
 C69(H69), C130(H130), C132(H132), C134(H134), C43(H43), C29(H29), C140(H140),
 C75(H75), C45(H45), C143(H143), C145(H145), C22(H22), C149(H149), C47(H47),
 C81(H81), C153(H153), C31(H31), C155(H155), C83(H83), C158(H158), C84(H84)
3.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C119(H11D,H11E,
 H11F), C123(H12A,H12B,H12C), C129(H12J,H12K,H12L), C137(H13A,H13B,H13C),
 C144(H14J,H14K,H14L), C146(H14A,H14B,H14C), C148(H14D,H14E,H14F), C150(H15J,
 H15K,H15L), C152(H15A,H15B,H15C), C20(H20A,H20B,H20C), C91(H91A,H91B,H91C),
 C24(H24A,H24B,H24C), C93(H93A,H93B,H93C), C54(H54A,H54B,H54C), C56(H56A,H56B,
 H56C), C107(H10A,H10B,H10C), C25(H25A,H25B,H25C), C62(H62A,H62B,H62C),
 C117(H11A,H11B,H11C), C64(H64A,H64B,H64C), C120(H12D,H12E,H12F), C126(H12G,
 H12H,H12I), C71(H71A,H71B,H71C), C136(H13D,H13E,H13F), C73(H73A,H73B,H73C),
 C141(H14G,H14H,H14I), C77(H77A,H77B,H77C), C147(H14M,H14N,H14O), C79(H79A,H79B,
 H79C), C151(H15D,H15E,H15F), C49(H49A,H49B,H49C), C159(H15G,H15H,H15I)
;
_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
Au4 Au 0.56652(2) 0.78413(2) -0.18548(2) 0.02906(7) Uani 1 1 d . . . . .
Au3 Au 0.68272(2) 0.47378(2) 0.20262(2) 0.03234(7) Uani 1 1 d . . . . .
Au1 Au 0.56791(2) 0.73569(2) 0.30652(2) 0.03394(8) Uani 1 1 d . U . . .
Au2 Au 0.81554(2) 0.47665(2) 0.33003(2) 0.04350(9) Uani 1 1 d . . . . .
Fe7 Fe 0.56397(2) 0.62254(3) -0.17289(5) 0.0229(2) Uani 1 1 d . . . . .
Fe1 Fe 0.56288(2) 0.89632(3) 0.32847(4) 0.0282(3) Uani 1 1 d . . . . .
Fe5 Fe 0.68319(2) 0.63308(3) 0.18448(5) 0.0279(3) Uani 1 1 d . . . . .
Fe2 Fe 0.52069(2) 0.89077(3) 0.09642(4) 0.0300(3) Uani 1 1 d . . . . .
Fe8 Fe 0.48129(2) 0.60513(4) -0.10076(5) 0.0286(3) Uani 1 1 d . . . . .
Fe4 Fe 0.72347(2) 0.63012(3) 0.41646(5) 0.0298(3) Uani 1 1 d . . . . .
Fe3 Fe 0.80940(2) 0.63575(4) 0.35528(5) 0.0317(3) Uani 1 1 d . . . . .
Fe6 Fe 0.76861(2) 0.65092(4) 0.12602(5) 0.0362(3) Uani 1 1 d . . . . .
N16 N 0.56490(11) 0.68539(16) -0.1682(3) 0.0249(14) Uani 1 1 d . U . . .
N31 N 0.53360(12) 0.81318(18) 0.0333(3) 0.0279(15) Uani 1 1 d . . . . .
N12 N 0.68054(11) 0.57201(16) 0.1735(3) 0.0234(14) Uani 1 1 d . . . . .
N26 N 0.56389(11) 0.56031(19) -0.1817(3) 0.0268(15) Uani 1 1 d . . . . .
N2 N 0.53066(13) 0.88698(19) 0.3587(3) 0.0300(16) Uani 1 1 d . . . . .
N36 N 0.51458(12) 0.87263(18) -0.0389(2) 0.0253(14) Uani 1 1 d . U . . .
N27 N 0.58322(11) 0.61286(19) -0.0844(3) 0.0249(14) Uani 1 1 d . . . . .
N14 N 0.45390(11) 0.62588(19) -0.2381(3) 0.0253(14) Uani 1 1 d . . . . .
N38 N 0.52472(12) 0.82729(18) 0.0861(3) 0.0288(15) Uani 1 1 d . . . . .
N8 N 0.71659(13) 0.6335(2) 0.1610(3) 0.0335(16) Uani 1 1 d . . . . .
N41 N 0.71274(12) 0.5551(2) 0.4870(3) 0.0307(16) Uani 1 1 d . . . . .
N4 N 0.56863(10) 0.83421(17) 0.3267(3) 0.0207(13) Uani 1 1 d . U . . .
N28 N 0.59700(11) 0.62484(19) -0.1991(3) 0.0262(14) Uani 1 1 d . . . . .
N43 N 0.72160(12) 0.5673(2) 0.4328(3) 0.0301(15) Uani 1 1 d . . . . .
N18 N 0.58260(12) 0.90359(19) 0.4180(3) 0.0264(14) Uani 1 1 d . . . . .
N45 N 0.61628(11) 0.59831(19) -0.1720(3) 0.0259(14) Uani 1 1 d . . . . .
N19 N 0.59452(13) 0.9079(2) 0.3015(3) 0.0360(17) Uani 1 1 d . . . . .
N17 N 0.55629(12) 0.95913(18) 0.3279(3) 0.0277(15) Uani 1 1 d . . . . .
N22 N 0.84140(13) 0.6430(2) 0.3289(3) 0.0369(17) Uani 1 1 d . . . . .
N13 N 0.53183(11) 0.62181(19) -0.1442(3) 0.0268(15) Uani 1 1 d . . . . .
N49 N 0.85665(12) 0.6764(2) 0.3529(3) 0.0344(17) Uani 1 1 d . . . . .
N1 N 0.54510(12) 0.8909(2) 0.2400(3) 0.0310(16) Uani 1 1 d . . . . .
N25 N 0.64953(12) 0.6334(2) 0.2062(3) 0.0335(16) Uani 1 1 d . . . . .
N52 N 0.77122(12) 0.5911(2) 0.0945(3) 0.0299(16) Uani 1 1 d . . . . .
N54 N 0.44831(12) 0.5892(2) -0.0759(3) 0.0340(16) Uani 1 1 d . . . . .
N6 N 0.77669(12) 0.6276(2) 0.3819(3) 0.0312(16) Uani 1 1 d . . . . .
N9 N 0.79242(12) 0.6332(2) 0.2665(3) 0.0332(16) Uani 1 1 d . . . . .
N58 N 0.46991(11) 0.6693(2) -0.0119(3) 0.0282(15) Uani 1 1 d . . . . .
N60 N 0.44519(12) 0.6005(2) -0.0164(3) 0.0307(15) Uani 1 1 d . . . . .
N62 N 0.55428(13) 0.90086(18) 0.0713(3) 0.0322(16) Uani 1 1 d . . . . .
N11 N 0.81420(12) 0.5744(2) 0.3539(3) 0.0356(17) Uani 1 1 d . . . . .
N65 N 0.50407(12) 0.89609(19) 0.0043(2) 0.0274(15) Uani 1 1 d . U . . .
N67 N 0.49997(11) 0.58761(19) -0.0141(3) 0.0276(15) Uani 1 1 d . . . . .
N5 N 0.69924(12) 0.6232(2) 0.2739(3) 0.0322(16) Uani 1 1 d . . . . .
N20 N 0.80454(12) 0.6991(2) 0.3563(3) 0.0318(16) Uani 1 1 d . . . . .
N46 N 0.56003(12) 0.87776(18) 0.0206(3) 0.0267(15) Uani 1 1 d . . . . .
N34 N 0.63513(12) 0.5065(2) -0.0701(3) 0.0321(16) Uani 1 1 d . . . . .
N24 N 0.66600(12) 0.6480(2) 0.0957(3) 0.0313(16) Uani 1 1 d . . . . .
N39 N 0.73127(12) 0.6173(2) 0.5541(3) 0.0328(16) Uani 1 1 d . . . . .
N47 N 0.77825(12) 0.5863(2) 0.0363(3) 0.0363(17) Uani 1 1 d . . . . .
N32 N 0.47723(11) 0.6644(2) -0.0698(3) 0.0278(15) Uani 1 1 d . . . . .
N48 N 0.74007(12) 0.64063(19) 0.5074(3) 0.0288(15) Uani 1 1 d . . . . .
N40 N 0.63173(12) 0.5339(2) -0.1208(3) 0.0299(16) Uani 1 1 d . . . . .
N23 N 0.68565(14) 0.6945(2) 0.1998(3) 0.0392(18) Uani 1 1 d . . . . .
N35 N 0.80491(13) 0.6525(2) 0.0416(3) 0.0370(17) Uani 1 1 d . . . . .
N50 N 0.68586(12) 0.6190(2) 0.4972(3) 0.0309(16) Uani 1 1 d . . . . .
C12 C 0.68002(13) 0.5348(2) 0.1777(3) 0.0286(18) Uani 1 1 d . . . . .
N42 N 0.68913(12) 0.6373(2) 0.4405(3) 0.0330(16) Uani 1 1 d . . . . .
C19 C 0.58635(13) 0.5383(2) -0.1658(3) 0.0225(16) Uani 1 1 d . . . . .
C14 C 0.46390(13) 0.6203(2) -0.1865(3) 0.0253(17) Uani 1 1 d . . . . .
C16 C 0.56453(14) 0.7207(3) -0.1694(3) 0.0317(19) Uani 1 1 d . U . . .
N51 N 0.57408(13) 0.8820(2) -0.2077(3) 0.0416(18) Uani 1 1 d . . . . .
N30 N 0.63224(14) 0.6639(2) 0.1821(3) 0.0412(18) Uani 1 1 d . . . . .
N53 N 0.60835(13) 0.9426(2) 0.3257(3) 0.0373(17) Uani 1 1 d . . . . .
N21 N 0.82931(12) 0.6416(2) 0.4452(3) 0.0337(16) Uani 1 1 d . . . . .
N55 N 0.80231(13) 0.6641(2) 0.1017(3) 0.0416(18) Uani 1 1 d . . . . .
C23 C 0.56305(15) 0.6725(3) 0.2889(4) 0.0348(19) Uani 1 1 d . . . . .
N37 N 0.49119(12) 0.6031(2) 0.0378(3) 0.0302(15) Uani 1 1 d . . . . .
C5 C 0.70856(14) 0.6230(2) 0.3272(3) 0.0280(18) Uani 1 1 d . . . . .
C26 C 0.72512(14) 0.5314(2) 0.4008(3) 0.0289(18) Uani 1 1 d . . . . .
N56 N 0.75916(13) 0.6538(2) -0.0130(3) 0.0394(18) Uani 1 1 d . . . . .
C28 C 0.56458(14) 0.4719(3) -0.2000(3) 0.0334(19) Uani 1 1 d . . . . .
H28 H 0.5648 0.4418 -0.2073 0.040 Uiso 1 1 calc R U . . .
C30 C 0.46832(14) 0.7109(3) 0.0028(3) 0.0319(19) Uani 1 1 d . . . . .
C32 C 0.57421(14) 0.9858(2) 0.3607(3) 0.0290(18) Uani 1 1 d . . . . .
C34 C 0.57498(16) 0.9262(2) 0.0924(3) 0.033(2) Uani 1 1 d . . . . .
C36 C 0.53600(16) 0.7702(2) 0.0357(4) 0.037(2) Uani 1 1 d . . . . .
C38 C 0.48663(14) 0.7143(2) -0.1558(3) 0.0299(18) Uani 1 1 d . . . . .
H38A H 0.4994 0.6935 -0.1643 0.045 Uiso 1 1 calc R U . . .
H38B H 0.4938 0.7433 -0.1547 0.045 Uiso 1 1 calc R U . . .
H38C H 0.4714 0.7125 -0.1899 0.045 Uiso 1 1 calc R U . . .
N15 N 0.49011(13) 0.5155(2) -0.1537(3) 0.0418(19) Uani 1 1 d . . . . .
C4 C 0.57104(17) 0.7984(2) 0.3224(3) 0.036(2) Uani 1 1 d . U . . .
N57 N 0.55943(14) 0.6380(2) 0.2789(4) 0.049(2) Uani 1 1 d . . . . .
C9 C 0.78413(14) 0.6366(2) 0.2133(4) 0.0310(18) Uani 1 1 d . . . . .
N33 N 0.61297(13) 0.7530(2) 0.0809(3) 0.047(2) Uani 1 1 d . U . . .
C42 C 0.47425(14) 0.7351(3) -0.0480(3) 0.0313(18) Uani 1 1 d . . . . .
C44 C 0.68672(15) 0.4127(3) 0.2346(4) 0.042(2) Uani 1 1 d . . . . .
C46 C 0.56980(15) 0.8475(2) -0.2031(4) 0.0336(19) Uani 1 1 d . . . . .
C48 C 0.58672(14) 0.4937(2) -0.1749(3) 0.0306(18) Uani 1 1 d . . . . .
H48 H 0.6024 0.4784 -0.1636 0.037 Uiso 1 1 calc R U . . .
N59 N 0.86923(13) 0.7351(2) 0.4183(3) 0.0419(18) Uani 1 1 d . . . . .
N44 N 0.61947(13) 1.0010(2) 0.3943(3) 0.0420(19) Uani 1 1 d . . . . .
C50 C 0.52882(15) 0.7559(2) 0.0905(3) 0.0307(19) Uani 1 1 d . . . . .
C52 C 0.52198(15) 0.7922(2) 0.1221(3) 0.0297(19) Uani 1 1 d . . . . .
C53 C 0.56781(15) 1.0247(2) 0.3843(4) 0.035(2) Uani 1 1 d . . . . .
H53 H 0.5803 1.0410 0.4124 0.042 Uiso 1 1 calc R U . . .
C55 C 0.71149(14) 0.5116(2) 0.4885(4) 0.0326(19) Uani 1 1 d . . . . .
C2 C 0.51202(16) 0.8861(2) 0.3769(3) 0.0303(18) Uani 1 1 d . . . . .
C6 C 0.75676(16) 0.6271(2) 0.3940(3) 0.0297(18) Uani 1 1 d . . . . .
C59 C 0.74718(14) 0.6231(2) 0.6113(3) 0.0306(18) Uani 1 1 d . . . . .
C61 C 0.60292(13) 0.5837(2) -0.0707(3) 0.0232(16) Uani 1 1 d . . . . .
N61 N 0.68881(15) 0.3804(3) 0.2520(4) 0.058(2) Uani 1 1 d . . . . .
C63 C 0.77957(15) 0.5440(3) 0.0225(4) 0.040(2) Uani 1 1 d . . . . .
C65 C 0.54184(14) 0.4949(2) -0.2143(4) 0.0321(19) Uani 1 1 d . . . . .
H65 H 0.5261 0.4806 -0.2302 0.039 Uiso 1 1 calc R U . . .
C67 C 0.77362(15) 0.5213(3) 0.0731(4) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.51641(15) 0.9879(2) 0.1133(3) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.81547(16) 0.5398(3) 0.3473(4) 0.040(2) Uani 1 1 d . . . . .
N63 N 0.75128(13) 0.6703(2) 0.0395(3) 0.0376(17) Uani 1 1 d . . . . .
C70 C 0.63911(14) 0.6137(2) -0.1811(3) 0.0305(18) Uani 1 1 d . . . . .
H70 H 0.6554 0.6014 -0.1653 0.037 Uiso 1 1 calc R U . . .
C72 C 0.73513(15) 0.5316(3) 0.3394(3) 0.036(2) Uani 1 1 d . . . . .
H72A H 0.7211 0.5374 0.3033 0.054 Uiso 1 1 calc R U . . .
H72B H 0.7427 0.5036 0.3333 0.054 Uiso 1 1 calc R U . . .
H72C H 0.7482 0.5540 0.3415 0.054 Uiso 1 1 calc R U . . .
C74 C 0.60953(13) 0.5633(2) -0.1311(3) 0.0252(17) Uani 1 1 d . . . . .
C76 C 0.86051(16) 0.6778(3) 0.5253(3) 0.039(2) Uani 1 1 d . . . . .
H76 H 0.8725 0.7005 0.5365 0.047 Uiso 1 1 calc R U . . .
C78 C 0.60105(14) 0.9666(2) 0.3795(3) 0.0319(19) Uani 1 1 d . . . . .
C80 C 0.42285(15) 0.5489(3) -0.1690(4) 0.037(2) Uani 1 1 d . . . . .
H80A H 0.4145 0.5712 -0.1982 0.056 Uiso 1 1 calc R U . . .
H80B H 0.4118 0.5236 -0.1720 0.056 Uiso 1 1 calc R U . . .
H80C H 0.4391 0.5410 -0.1807 0.056 Uiso 1 1 calc R U . . .
C82 C 0.64394(14) 0.5194(2) -0.1678(3) 0.0308(19) Uani 1 1 d . . . . .
H82 H 0.6431 0.5317 -0.2090 0.037 Uiso 1 1 calc R U . . .
C1 C 0.53635(16) 0.8898(2) 0.1869(3) 0.0334(19) Uani 1 1 d . . . . .
C85 C 0.71897(14) 0.4961(3) 0.4345(4) 0.034(2) Uani 1 1 d . . . . .
C87 C 0.84974(14) 0.7023(3) 0.4059(4) 0.035(2) Uani 1 1 d . . . . .
C13 C 0.51282(14) 0.6175(2) -0.1269(3) 0.0283(18) Uani 1 1 d . . . . .
C90 C 0.57838(16) 0.8758(3) 0.4640(3) 0.038(2) Uani 1 1 d . . . . .
H90 H 0.5666 0.8529 0.4521 0.045 Uiso 1 1 calc R U . . .
C92 C 0.60777(15) 0.6568(2) -0.2275(3) 0.0321(19) Uani 1 1 d . . . . .
H92 H 0.5988 0.6799 -0.2507 0.039 Uiso 1 1 calc R U . . .
C94 C 0.47958(15) 0.9038(2) -0.0933(3) 0.0309(18) Uani 1 1 d . U . . .
C96 C 0.82327(16) 0.6870(3) 0.1272(4) 0.039(2) Uani 1 1 d . . . . .
C98 C 0.41214(15) 0.5598(3) -0.0577(4) 0.035(2) Uani 1 1 d . . . . .
N7 N 0.72262(14) 0.7258(2) 0.3840(3) 0.0423(19) Uani 1 1 d . . . . .
C100 C 0.54240(14) 0.5385(2) -0.2051(3) 0.0277(17) Uani 1 1 d . . . . .
H100 H 0.5268 0.5540 -0.2159 0.033 Uiso 1 1 calc R U . . .
C102 C 0.59342(15) 0.9189(2) 0.0550(3) 0.0321(19) Uani 1 1 d . . . . .
C104 C 0.64331(14) 0.9930(3) 0.4279(4) 0.040(2) Uani 1 1 d . . . . .
H104 H 0.6491 0.9684 0.4531 0.048 Uiso 1 1 calc R U . . .
C106 C 0.49949(16) 0.8770(2) -0.0980(3) 0.0324(19) Uani 1 1 d . U . . .
C108 C 0.76633(14) 0.6499(2) 0.6022(3) 0.0294(18) Uani 1 1 d . . . . .
C110 C 0.61485(16) 0.5750(2) -0.0076(3) 0.034(2) Uani 1 1 d . . . . .
H110 H 0.6286 0.5551 0.0017 0.041 Uiso 1 1 calc R U . . .
C112 C 0.47950(14) 0.7043(3) -0.0921(3) 0.0315(19) Uani 1 1 d . . . . .
C114 C 0.59970(15) 0.9357(2) 0.4346(3) 0.033(2) Uani 1 1 d . . . . .
C116 C 0.42769(16) 0.5654(3) -0.1025(4) 0.038(2) Uani 1 1 d . . . . .
C118 C 0.64725(16) 0.6777(3) 0.0820(3) 0.037(2) Uani 1 1 d . . . . .
C119 C 0.46147(16) 0.7262(3) 0.0641(4) 0.044(2) Uani 1 1 d . . . . .
H11D H 0.4441 0.7169 0.0659 0.067 Uiso 1 1 calc R U . . .
H11E H 0.4624 0.7576 0.0660 0.067 Uiso 1 1 calc R U . . .
H11F H 0.4735 0.7140 0.1006 0.067 Uiso 1 1 calc R U . . .
C121 C 0.83899(16) 0.6905(3) 0.0828(4) 0.041(2) Uani 1 1 d . . . . .
C123 C 0.71868(16) 0.4496(2) 0.4144(4) 0.040(2) Uani 1 1 d . . . . .
H12A H 0.7010 0.4400 0.4008 0.060 Uiso 1 1 calc R U . . .
H12B H 0.7272 0.4321 0.4506 0.060 Uiso 1 1 calc R U . . .
H12C H 0.7277 0.4465 0.3787 0.060 Uiso 1 1 calc R U . . .
C125 C 0.84734(14) 0.6721(3) 0.4624(4) 0.0329(19) Uani 1 1 d . . . . .
C127 C 0.67400(15) 0.6284(2) 0.0468(3) 0.0320(19) Uani 1 1 d . . . . .
H127 H 0.6868 0.6069 0.0562 0.038 Uiso 1 1 calc R U . . .
C129 C 0.51197(16) 0.7940(2) 0.1821(3) 0.034(2) Uani 1 1 d . . . . .
H12J H 0.5229 0.8127 0.2129 0.051 Uiso 1 1 calc R U . . .
H12K H 0.5119 0.7650 0.2002 0.051 Uiso 1 1 calc R U . . .
H12L H 0.4945 0.8054 0.1730 0.051 Uiso 1 1 calc R U . . .
C131 C 0.66492(19) 0.7202(3) 0.1770(4) 0.045(2) Uani 1 1 d . . . . .
C133 C 0.57546(14) 0.6328(3) -0.0357(3) 0.0307(19) Uani 1 1 d . . . . .
H133 H 0.5620 0.6533 -0.0454 0.037 Uiso 1 1 calc R U . . .
C135 C 0.58326(15) 0.8886(2) 0.0106(3) 0.0297(18) Uani 1 1 d . . . . .
C137 C 0.57681(18) 0.9594(3) 0.1440(4) 0.044(2) Uani 1 1 d . . . . .
H13A H 0.5682 0.9857 0.1260 0.067 Uiso 1 1 calc R U . . .
H13B H 0.5948 0.9656 0.1615 0.067 Uiso 1 1 calc R U . . .
H13C H 0.5686 0.9486 0.1782 0.067 Uiso 1 1 calc R U . . .
C139 C 0.87890(16) 0.6756(3) 0.3312(4) 0.046(2) Uani 1 1 d . . . . .
H139 H 0.8928 0.6950 0.3422 0.055 Uiso 1 1 calc R U . . .
C8 C 0.73626(16) 0.6388(3) 0.1478(3) 0.0331(19) Uani 1 1 d . . . . .
C142 C 0.52255(14) 0.5671(2) 0.0095(3) 0.0303(18) Uani 1 1 d . . . . .
C144 C 0.46755(16) 0.9473(2) -0.0005(4) 0.038(2) Uani 1 1 d . U . . .
H14J H 0.4668 0.9387 0.0435 0.057 Uiso 1 1 calc R U . . .
H14K H 0.4502 0.9481 -0.0263 0.057 Uiso 1 1 calc R U . . .
H14L H 0.4754 0.9758 -0.0002 0.057 Uiso 1 1 calc R U . . .
C146 C 0.78589(17) 0.5286(3) -0.0391(4) 0.051(3) Uani 1 1 d . . . . .
H14A H 0.7744 0.5422 -0.0752 0.077 Uiso 1 1 calc R U . . .
H14B H 0.7838 0.4973 -0.0421 0.077 Uiso 1 1 calc R U . . .
H14C H 0.8036 0.5361 -0.0405 0.077 Uiso 1 1 calc R U . . .
C148 C 0.76123(15) 0.5428(3) 0.1813(3) 0.036(2) Uani 1 1 d . . . . .
H14D H 0.7756 0.5501 0.2160 0.055 Uiso 1 1 calc R U . . .
H14E H 0.7568 0.5124 0.1844 0.055 Uiso 1 1 calc R U . . .
H14F H 0.7464 0.5606 0.1849 0.055 Uiso 1 1 calc R U . . .
C150 C 0.55130(16) 0.5546(3) 0.1212(4) 0.046(2) Uani 1 1 d . . . . .
H15J H 0.5466 0.5288 0.1427 0.069 Uiso 1 1 calc R U . . .
H15K H 0.5578 0.5765 0.1532 0.069 Uiso 1 1 calc R U . . .
H15L H 0.5645 0.5474 0.0968 0.069 Uiso 1 1 calc R U . . .
C152 C 0.77563(16) 0.6932(2) 0.5060(3) 0.036(2) Uani 1 1 d . . . . .
H15A H 0.7920 0.6806 0.5008 0.053 Uiso 1 1 calc R U . . .
H15B H 0.7789 0.7190 0.5326 0.053 Uiso 1 1 calc R U . . .
H15C H 0.7656 0.7008 0.4638 0.053 Uiso 1 1 calc R U . . .
N64 N 0.61995(15) 0.7302(2) 0.1337(3) 0.051(2) Uani 1 1 d . U . . .
C154 C 0.48315(15) 0.9156(2) -0.0287(3) 0.0311(18) Uani 1 1 d . U . . .
B2 B 0.70718(16) 0.5897(3) 0.5338(4) 0.028(2) Uani 1 1 d . . . . .
H2 H 0.7019 0.5763 0.5719 0.034 Uiso 1 1 calc R U . . .
C156 C 0.62997(16) 0.9455(3) 0.3022(4) 0.043(2) Uani 1 1 d . . . . .
H156 H 0.6429 0.9667 0.3131 0.052 Uiso 1 1 calc R U . . .
C157 C 0.45789(16) 0.9172(3) -0.1460(4) 0.041(2) Uani 1 1 d . U . . .
H15M H 0.4620 0.9447 -0.1638 0.049 Uiso 1 1 d R U . . .
H15N H 0.4423 0.9202 -0.1286 0.049 Uiso 1 1 d R U . . .
H15O H 0.4552 0.8953 -0.1798 0.049 Uiso 1 1 d R U . . .
C15 C 0.48641(15) 0.5490(3) -0.1326(4) 0.035(2) Uani 1 1 d . . . . .
C160 C 0.76871(15) 0.5510(3) 0.1178(4) 0.036(2) Uani 1 1 d . . . . .
C20 C 0.54469(18) 0.7443(3) -0.0161(4) 0.046(2) Uani 1 1 d . . . . .
H20A H 0.5438 0.7621 -0.0544 0.069 Uiso 1 1 calc R U . . .
H20B H 0.5336 0.7192 -0.0265 0.069 Uiso 1 1 calc R U . . .
H20C H 0.5623 0.7348 -0.0009 0.069 Uiso 1 1 calc R U . . .
C86 C 0.63701(17) 0.6039(3) 0.2345(4) 0.042(2) Uani 1 1 d . . . . .
H86 H 0.6446 0.5790 0.2560 0.051 Uiso 1 1 calc R U . . .
C51 C 0.85386(17) 0.6217(3) 0.2901(3) 0.044(2) Uani 1 1 d . . . . .
H51 H 0.8476 0.5970 0.2660 0.052 Uiso 1 1 calc R U . . .
C88 C 0.65759(15) 0.4838(3) -0.1441(4) 0.036(2) Uani 1 1 d . . . . .
H88 H 0.6690 0.4676 -0.1639 0.044 Uiso 1 1 calc R U . . .
C33 C 0.76124(14) 0.6616(2) 0.5372(3) 0.0290(18) Uani 1 1 d . . . . .
C89 C 0.65103(14) 0.4764(2) -0.0839(4) 0.0333(19) Uani 1 1 d . . . . .
H89 H 0.6572 0.4529 -0.0566 0.040 Uiso 1 1 calc R U . . .
C3 C 0.51813(17) 0.9513(2) 0.1066(3) 0.035(2) Uani 1 1 d . . . . .
C91 C 0.47440(18) 0.7831(3) -0.0539(4) 0.047(2) Uani 1 1 d . . . . .
H91A H 0.4585 0.7925 -0.0818 0.070 Uiso 1 1 calc R U . . .
H91B H 0.4890 0.7920 -0.0725 0.070 Uiso 1 1 calc R U . . .
H91C H 0.4758 0.7960 -0.0114 0.070 Uiso 1 1 calc R U . . .
C24 C 0.70287(17) 0.4876(3) 0.5411(4) 0.045(2) Uani 1 1 d . . . . .
H24A H 0.7080 0.5033 0.5815 0.067 Uiso 1 1 calc R U . . .
H24B H 0.7107 0.4590 0.5451 0.067 Uiso 1 1 calc R U . . .
H24C H 0.6842 0.4847 0.5311 0.067 Uiso 1 1 calc R U . . .
C93 C 0.62610(16) 0.6820(3) 0.4553(4) 0.050(3) Uani 1 1 d . . . . .
H93A H 0.6181 0.6752 0.4920 0.075 Uiso 1 1 calc R U . . .
H93B H 0.6148 0.6728 0.4156 0.075 Uiso 1 1 calc R U . . .
H93C H 0.6290 0.7130 0.4539 0.075 Uiso 1 1 calc R U . . .
C54 C 0.53723(15) 0.5413(3) -0.0298(4) 0.037(2) Uani 1 1 d . . . . .
H54A H 0.5304 0.5121 -0.0345 0.056 Uiso 1 1 calc R U . . .
H54B H 0.5553 0.5405 -0.0087 0.056 Uiso 1 1 calc R U . . .
H54C H 0.5357 0.5545 -0.0723 0.056 Uiso 1 1 calc R U . . .
C95 C 0.60602(15) 0.5963(3) 0.0412(3) 0.038(2) Uani 1 1 d . . . . .
H95 H 0.6138 0.5910 0.0845 0.046 Uiso 1 1 calc R U . . .
C35 C 0.64064(17) 0.6982(3) 0.1429(4) 0.042(2) Uani 1 1 d . . . . .
C97 C 0.52556(17) 1.0157(2) 0.3251(4) 0.043(2) Uani 1 1 d . . . . .
H97 H 0.5089 1.0262 0.3082 0.052 Uiso 1 1 calc R U . . .
C56 C 0.52983(17) 0.7098(2) 0.1124(4) 0.042(2) Uani 1 1 d . . . . .
H56A H 0.5224 0.6913 0.0763 0.063 Uiso 1 1 calc R U . . .
H56B H 0.5201 0.7067 0.1468 0.063 Uiso 1 1 calc R U . . .
H56C H 0.5477 0.7015 0.1284 0.063 Uiso 1 1 calc R U . . .
C99 C 0.53294(15) 0.9754(2) 0.3085(4) 0.034(2) Uani 1 1 d . . . . .
H99 H 0.5206 0.9582 0.2814 0.041 Uiso 1 1 calc R U . . .
C18 C 0.52830(15) 0.5715(3) 0.0767(4) 0.035(2) Uani 1 1 d . . . . .
C101 C 0.59816(17) 0.7841(3) 0.0970(4) 0.051(3) Uani 1 1 d . U . . .
H101 H 0.5904 0.8058 0.0682 0.061 Uiso 1 1 calc R U . . .
C57 C 0.82692(15) 0.6680(3) 0.0290(4) 0.038(2) Uani 1 1 d . . . . .
C103 C 0.83723(17) 0.6169(3) 0.5532(4) 0.045(2) Uani 1 1 d . . . . .
H103 H 0.8335 0.5971 0.5840 0.054 Uiso 1 1 calc R U . . .
N29 N 0.89258(14) 0.7263(3) 0.4557(3) 0.058(2) Uani 1 1 d . . . . .
C37 C 0.50803(16) 0.5930(2) 0.0925(3) 0.035(2) Uani 1 1 d . . . . .
C105 C 0.87736(17) 0.6412(3) 0.2902(4) 0.049(2) Uani 1 1 d . . . . .
H105 H 0.8899 0.6324 0.2666 0.058 Uiso 1 1 calc R U . . .
C58 C 0.60839(17) 0.6525(3) 0.1932(4) 0.048(2) Uani 1 1 d . . . . .
H58 H 0.5929 0.6678 0.1794 0.058 Uiso 1 1 calc R U . . .
C107 C 0.38791(17) 0.5324(3) -0.0679(5) 0.050(2) Uani 1 1 d . . . . .
H10A H 0.3756 0.5436 -0.1045 0.075 Uiso 1 1 calc R U . . .
H10B H 0.3804 0.5334 -0.0294 0.075 Uiso 1 1 calc R U . . .
H10C H 0.3922 0.5027 -0.0765 0.075 Uiso 1 1 calc R U . . .
C25 C 0.77315(18) 0.4733(3) 0.0811(4) 0.051(3) Uani 1 1 d . . . . .
H25A H 0.7716 0.4595 0.0391 0.076 Uiso 1 1 calc R U . . .
H25B H 0.7585 0.4653 0.1001 0.076 Uiso 1 1 calc R U . . .
H25C H 0.7890 0.4639 0.1092 0.076 Uiso 1 1 calc R U . . .
C109 C 0.58596(15) 0.6252(3) 0.0273(4) 0.038(2) Uani 1 1 d . . . . .
H109 H 0.5796 0.6393 0.0606 0.046 Uiso 1 1 calc R U . . .
C60 C 0.60673(18) 0.8905(3) 0.2596(4) 0.046(2) Uani 1 1 d . . . . .
H60 H 0.6008 0.8666 0.2332 0.055 Uiso 1 1 calc R U . . .
C111 C 0.61202(16) 0.9413(3) 0.4982(4) 0.043(2) Uani 1 1 d . . . . .
H111 H 0.6238 0.9642 0.5096 0.051 Uiso 1 1 calc R U . . .
C39 C 0.65109(16) 0.6588(3) 0.4622(4) 0.038(2) Uani 1 1 d . . . . .
C113 C 0.8141(2) 0.4143(3) 0.3134(5) 0.065(3) Uani 1 1 d . . . . .
C62 C 0.50337(17) 0.6036(3) 0.1582(3) 0.042(2) Uani 1 1 d . . . . .
H62A H 0.4936 0.6304 0.1563 0.063 Uiso 1 1 calc R U . . .
H62B H 0.5198 0.6070 0.1878 0.063 Uiso 1 1 calc R U . . .
H62C H 0.4937 0.5803 0.1732 0.063 Uiso 1 1 calc R U . . .
C115 C 0.66338(15) 0.6322(3) 0.5112(4) 0.035(2) Uani 1 1 d . . . . .
C21 C 0.87036(17) 0.7702(3) 0.3789(4) 0.047(2) Uani 1 1 d . . . . .
H21 H 0.8566 0.7816 0.3482 0.057 Uiso 1 1 calc R U . . .
C117 C 0.78930(15) 0.6654(3) 0.6515(3) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.7868 0.6580 0.6947 0.057 Uiso 1 1 calc R U . . .
H11B H 0.7909 0.6966 0.6481 0.057 Uiso 1 1 calc R U . . .
H11C H 0.8049 0.6515 0.6434 0.057 Uiso 1 1 calc R U . . .
C64 C 0.65521(16) 0.6194(3) 0.5718(4) 0.045(2) Uani 1 1 d . . . . .
H64A H 0.6601 0.5895 0.5818 0.067 Uiso 1 1 calc R U . . .
H64B H 0.6366 0.6224 0.5664 0.067 Uiso 1 1 calc R U . . .
H64C H 0.6636 0.6380 0.6068 0.067 Uiso 1 1 calc R U . . .
C7 C 0.72335(17) 0.6905(2) 0.3977(4) 0.039(2) Uani 1 1 d . . . . .
C40 C 0.72390(17) 0.6902(3) -0.0492(4) 0.053(3) Uani 1 1 d . . . . .
C120 C 0.74271(16) 0.6031(3) 0.6725(3) 0.041(2) Uani 1 1 d . . . . .
H12D H 0.7312 0.6214 0.6914 0.061 Uiso 1 1 calc R U . . .
H12E H 0.7591 0.6002 0.7026 0.061 Uiso 1 1 calc R U . . .
H12F H 0.7350 0.5747 0.6633 0.061 Uiso 1 1 calc R U . . .
C66 C 0.42343(15) 0.5827(3) -0.0037(4) 0.037(2) Uani 1 1 d . . . . .
C122 C 0.66789(16) 0.6611(3) 0.4189(3) 0.038(2) Uani 1 1 d . . . . .
C27 C 0.82482(16) 0.6142(3) 0.4909(4) 0.039(2) Uani 1 1 d . . . . .
H27 H 0.8125 0.5921 0.4792 0.046 Uiso 1 1 calc R U . . .
C124 C 0.82363(15) 0.7242(3) 0.3886(4) 0.036(2) Uani 1 1 d . . . . .
C68 C 0.59037(17) 0.8794(3) 0.5265(4) 0.045(2) Uani 1 1 d . . . . .
H68 H 0.5874 0.8590 0.5574 0.054 Uiso 1 1 calc R U . . .
N66 N 0.61893(17) 1.0393(3) 0.3589(4) 0.071(3) Uani 1 1 d . . . . .
B1 B 0.53913(18) 0.8470(3) -0.0151(4) 0.029(2) Uani 1 1 d . . . . .
H1 H 0.5450 0.8328 -0.0518 0.035 Uiso 1 1 calc R U . . .
C126 C 0.66340(18) 0.6874(3) 0.3586(4) 0.048(2) Uani 1 1 d . . . . .
H12G H 0.6692 0.7169 0.3687 0.071 Uiso 1 1 calc R U . . .
H12H H 0.6451 0.6876 0.3397 0.071 Uiso 1 1 calc R U . . .
H12I H 0.6729 0.6750 0.3280 0.071 Uiso 1 1 calc R U . . .
C41 C 0.54265(17) 1.0401(3) 0.3663(4) 0.046(2) Uani 1 1 d . . . . .
H41 H 0.5377 1.0666 0.3822 0.055 Uiso 1 1 calc R U . . .
C128 C 0.81887(17) 0.7639(3) 0.4125(4) 0.040(2) Uani 1 1 d . . . . .
H128 H 0.8323 0.7793 0.4391 0.048 Uiso 1 1 calc R U . . .
C69 C 0.63001(19) 0.9124(3) 0.2597(4) 0.055(3) Uani 1 1 d . . . . .
H69 H 0.6428 0.9057 0.2357 0.066 Uiso 1 1 calc R U . . .
C130 C 0.78125(16) 0.7170(3) 0.3399(4) 0.037(2) Uani 1 1 d . . . . .
H130 H 0.7680 0.7010 0.3140 0.045 Uiso 1 1 calc R U . . .
C17 C 0.74294(16) 0.6657(3) -0.0663(4) 0.042(2) Uani 1 1 d . . . . .
C132 C 0.59538(19) 0.7812(3) 0.1599(4) 0.053(3) Uani 1 1 d . U . . .
H132 H 0.5861 0.7998 0.1825 0.063 Uiso 1 1 calc R U . . .
C71 C 0.86416(16) 0.7141(3) 0.0922(5) 0.052(3) Uani 1 1 d . . . . .
H71A H 0.8624 0.7421 0.1119 0.078 Uiso 1 1 calc R U . . .
H71B H 0.8691 0.7182 0.0506 0.078 Uiso 1 1 calc R U . . .
H71C H 0.8773 0.6972 0.1202 0.078 Uiso 1 1 calc R U . . .
C134 C 0.66439(16) 0.6382(3) -0.0164(3) 0.039(2) Uani 1 1 d . . . . .
H134 H 0.6709 0.6243 -0.0496 0.047 Uiso 1 1 calc R U . . .
C43 C 0.90771(16) 0.7573(4) 0.4401(4) 0.063(3) Uani 1 1 d . . . . .
H43 H 0.9253 0.7603 0.4590 0.075 Uiso 1 1 calc R U . . .
C136 C 0.61937(16) 0.9398(3) 0.0623(4) 0.045(2) Uani 1 1 d . . . . .
H13D H 0.6183 0.9696 0.0762 0.068 Uiso 1 1 calc R U . . .
H13E H 0.6250 0.9392 0.0211 0.068 Uiso 1 1 calc R U . . .
H13F H 0.6317 0.9241 0.0944 0.068 Uiso 1 1 calc R U . . .
C73 C 0.59465(16) 0.8682(3) -0.0412(4) 0.042(2) Uani 1 1 d . . . . .
H73A H 0.5933 0.8369 -0.0385 0.062 Uiso 1 1 calc R U . . .
H73B H 0.6127 0.8764 -0.0359 0.062 Uiso 1 1 calc R U . . .
H73C H 0.5854 0.8780 -0.0832 0.062 Uiso 1 1 calc R U . . .
C138 C 0.72976(18) 0.6936(3) 0.0174(4) 0.045(2) Uani 1 1 d . . . . .
B4 B 0.46579(17) 0.6281(3) 0.0258(4) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.4606 0.6355 0.0672 0.038 Uiso 1 1 calc R U . . .
C29 C 0.63435(15) 0.6505(3) -0.2175(4) 0.036(2) Uani 1 1 d . . . . .
H29 H 0.6465 0.6680 -0.2326 0.044 Uiso 1 1 calc R U . . .
C140 C 0.63627(19) 0.6879(3) 0.0190(4) 0.048(2) Uani 1 1 d . . . . .
H140 H 0.6227 0.7081 0.0101 0.058 Uiso 1 1 calc R U . . .
O1 O 0.81559(19) 0.7913(3) 0.2655(4) 0.120(4) Uani 1 1 d G . . . .
H1A H 0.8171 0.8169 0.2505 0.180 Uiso 1 1 d DG U . . .
H1B H 0.8025 0.7784 0.2423 0.180 Uiso 1 1 d DG U . . .
C75 C 0.77576(17) 0.7578(3) 0.3588(4) 0.046(2) Uani 1 1 d . . . . .
H75 H 0.7592 0.7697 0.3453 0.055 Uiso 1 1 calc R U . . .
C141 C 0.41515(17) 0.5874(3) 0.0586(4) 0.052(3) Uani 1 1 d . . . . .
H14G H 0.4234 0.5654 0.0884 0.078 Uiso 1 1 calc R U . . .
H14H H 0.3965 0.5841 0.0521 0.078 Uiso 1 1 calc R U . . .
H14I H 0.4200 0.6159 0.0764 0.078 Uiso 1 1 calc R U . . .
C45 C 0.70765(19) 0.7129(3) 0.2272(4) 0.047(2) Uani 1 1 d . . . . .
H45 H 0.7216 0.6951 0.2453 0.056 Uiso 1 1 calc R U . . .
C143 C 0.85519(18) 0.6486(3) 0.5712(4) 0.054(3) Uani 1 1 d . . . . .
H143 H 0.8639 0.6507 0.6145 0.065 Uiso 1 1 calc R U . . .
C77 C 0.83458(18) 0.6620(3) -0.0352(4) 0.052(3) Uani 1 1 d . . . . .
H77A H 0.8383 0.6316 -0.0411 0.078 Uiso 1 1 calc R U . . .
H77B H 0.8498 0.6792 -0.0367 0.078 Uiso 1 1 calc R U . . .
H77C H 0.8206 0.6712 -0.0694 0.078 Uiso 1 1 calc R U . . .
C145 C 0.79477(17) 0.7810(3) 0.3979(4) 0.048(2) Uani 1 1 d . . . . .
H145 H 0.7912 0.8082 0.4142 0.057 Uiso 1 1 calc R U . . .
C22 C 0.6565(2) 1.0267(4) 0.4179(5) 0.075(4) Uani 1 1 d . . . . .
H22 H 0.6739 1.0305 0.4379 0.089 Uiso 1 1 calc R U . . .
N10 N 0.76615(19) 0.7396(2) 0.1896(4) 0.077(3) Uani 1 1 d D . . . .
C147 C 0.50574(16) 0.8551(3) -0.1565(3) 0.039(2) Uani 1 1 d . U . . .
H14M H 0.5192 0.8711 -0.1716 0.059 Uiso 1 1 calc R U . . .
H14N H 0.4904 0.8542 -0.1904 0.059 Uiso 1 1 calc R U . . .
H14O H 0.5116 0.8258 -0.1453 0.059 Uiso 1 1 calc R U . . .
C79 C 0.82815(19) 0.7064(3) 0.1928(4) 0.054(3) Uani 1 1 d . . . . .
H79A H 0.8247 0.7373 0.1895 0.081 Uiso 1 1 calc R U . . .
H79B H 0.8460 0.7016 0.2134 0.081 Uiso 1 1 calc R U . . .
H79C H 0.8169 0.6930 0.2185 0.081 Uiso 1 1 calc R U . . .
C149 C 0.89445(19) 0.7851(4) 0.3919(4) 0.063(3) Uani 1 1 d . . . . .
H149 H 0.9012 0.8091 0.3731 0.076 Uiso 1 1 calc R U . . .
C47 C 0.61119(17) 0.6150(3) 0.2277(4) 0.051(3) Uani 1 1 d . . . . .
H47 H 0.5983 0.5998 0.2437 0.061 Uiso 1 1 calc R U . . .
B3 B 0.78353(18) 0.6261(3) -0.0013(4) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.7885 0.6179 -0.0427 0.048 Uiso 1 1 calc R U . . .
C151 C 0.74663(17) 0.6542(3) -0.1322(4) 0.050(3) Uani 1 1 d . . . . .
H15D H 0.7633 0.6403 -0.1294 0.075 Uiso 1 1 calc R U . . .
H15E H 0.7459 0.6802 -0.1583 0.075 Uiso 1 1 calc R U . . .
H15F H 0.7331 0.6344 -0.1520 0.075 Uiso 1 1 calc R U . . .
C81 C 0.64325(19) 1.0565(4) 0.3761(5) 0.070(3) Uani 1 1 d . . . . .
H81 H 0.6494 1.0828 0.3624 0.084 Uiso 1 1 calc R U . . .
N68 N 0.8152(3) 0.3810(3) 0.3050(5) 0.119(4) Uani 1 1 d . U . . .
C153 C 0.6675(2) 0.7638(3) 0.1806(4) 0.071(4) Uani 1 1 d . . . . .
H153 H 0.6530 0.7815 0.1654 0.085 Uiso 1 1 calc R U . . .
C31 C 0.64544(17) 0.6683(3) -0.0309(4) 0.044(2) Uani 1 1 d . . . . .
H31 H 0.6387 0.6756 -0.0742 0.053 Uiso 1 1 calc R U . . .
C155 C 0.60693(18) 0.9135(3) 0.5441(4) 0.053(3) Uani 1 1 d . . . . .
H155 H 0.6148 0.9175 0.5878 0.064 Uiso 1 1 calc R U . . .
C83 C 0.7108(2) 0.7566(3) 0.2301(4) 0.068(4) Uani 1 1 d . . . . .
H83 H 0.7269 0.7687 0.2488 0.082 Uiso 1 1 calc R U . . .
C10 C 0.76669(19) 0.7069(3) 0.1635(4) 0.052(3) Uani 1 1 d . . . . .
C49 C 0.7158(2) 0.7205(3) 0.0576(5) 0.058(3) Uani 1 1 d . . . . .
H49A H 0.7163 0.7063 0.0989 0.087 Uiso 1 1 calc R U . . .
H49B H 0.6980 0.7241 0.0355 0.087 Uiso 1 1 calc R U . . .
H49C H 0.7240 0.7487 0.0647 0.087 Uiso 1 1 calc R U . . .
C158 C 0.6088(2) 0.7462(3) 0.1818(5) 0.073(3) Uani 1 1 d . U . . .
H158 H 0.6103 0.7344 0.2236 0.087 Uiso 1 1 calc R U . . .
C84 C 0.6905(3) 0.7823(3) 0.2057(4) 0.081(4) Uani 1 1 d . . . . .
H84 H 0.6923 0.8127 0.2062 0.098 Uiso 1 1 calc R U . . .
C159 C 0.7014(2) 0.7113(4) -0.0931(5) 0.074(4) Uani 1 1 d . . . . .
H15G H 0.7068 0.7387 -0.1087 0.111 Uiso 1 1 calc R U . . .
H15H H 0.6876 0.7164 -0.0694 0.111 Uiso 1 1 calc R U . . .
H15I H 0.6951 0.6924 -0.1296 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au4 C16 2.011(8) . ?
Au4 C46 2.025(8) . ?
Au3 C12 1.972(8) . ?
Au3 C44 2.018(9) . ?
Au1 C23 2.011(8) . ?
Au1 C4 1.983(7) . ?
Au2 C11 2.001(9) . ?
Au2 C113 1.973(10) . ?
Fe7 N16 1.961(5) . ?
Fe7 N26 1.948(6) . ?
Fe7 N27 1.984(6) . ?
Fe7 N14 1.950(6) 2_654 ?
Fe7 N28 1.949(6) . ?
Fe7 N13 1.928(6) . ?
Fe1 N2 1.970(7) . ?
Fe1 N4 1.961(6) . ?
Fe1 N18 2.002(5) . ?
Fe1 N19 1.920(7) . ?
Fe1 N17 1.987(6) . ?
Fe1 N1 1.943(6) . ?
Fe5 N12 1.919(5) . ?
Fe5 N8 1.941(7) . ?
Fe5 N25 1.939(7) . ?
Fe5 N5 1.952(6) . ?
Fe5 N24 1.987(6) . ?
Fe5 N23 1.939(7) . ?
Fe2 N38 2.006(6) . ?
Fe2 N62 1.991(7) . ?
Fe2 N65 1.995(5) . ?
Fe2 C2 1.942(8) 2_655 ?
Fe2 C1 1.944(7) . ?
Fe2 C3 1.905(7) . ?
Fe8 N54 1.996(6) . ?
Fe8 N67 1.993(6) . ?
Fe8 N32 1.986(6) . ?
Fe8 C14 1.937(7) . ?
Fe8 C13 1.910(8) . ?
Fe8 C15 1.915(8) . ?
Fe4 N43 1.994(6) . ?
Fe4 N48 1.992(6) . ?
Fe4 N42 2.008(7) . ?
Fe4 C5 1.923(7) . ?
Fe4 C6 1.929(8) . ?
Fe4 C7 1.922(8) . ?
Fe3 N22 1.911(7) . ?
Fe3 N6 1.953(7) . ?
Fe3 N9 1.930(6) . ?
Fe3 N11 1.930(7) . ?
Fe3 N20 1.990(7) . ?
Fe3 N21 2.007(6) . ?
Fe6 N52 1.995(6) . ?
Fe6 N55 2.007(7) . ?
Fe6 C9 1.932(8) . ?
Fe6 N63 1.985(6) . ?
Fe6 C8 1.909(9) . ?
Fe6 C10 1.929(10) . ?
N16 C16 1.100(9) . ?
N31 N38 1.375(8) . ?
N31 C36 1.344(9) . ?
N31 B1 1.539(10) . ?
N12 C12 1.162(9) . ?
N26 C19 1.364(9) . ?
N26 C100 1.342(9) . ?
N2 C2 1.135(10) . ?
N36 N65 1.376(8) . ?
N36 C106 1.361(8) . ?
N36 B1 1.534(10) . ?
N27 C61 1.377(9) . ?
N27 C133 1.341(9) . ?
N14 Fe7 1.950(6) 2_654 ?
N14 C14 1.136(8) . ?
N38 C52 1.360(9) . ?
N8 C8 1.150(10) . ?
N41 N43 1.381(8) . ?
N41 C55 1.356(10) . ?
N41 B2 1.533(10) . ?
N4 C4 1.129(9) . ?
N28 N45 1.357(8) . ?
N28 C92 1.350(9) . ?
N43 C26 1.343(9) . ?
N18 C90 1.357(10) . ?
N18 C114 1.352(10) . ?
N45 C70 1.357(9) . ?
N45 C74 1.482(9) . ?
N19 N53 1.354(9) . ?
N19 C60 1.317(10) . ?
N17 C32 1.353(9) . ?
N17 C99 1.333(9) . ?
N22 N49 1.358(9) . ?
N22 C51 1.331(10) . ?
N13 C13 1.152(9) . ?
N49 C87 1.489(10) . ?
N49 C139 1.355(10) . ?
N1 C1 1.135(9) . ?
N25 N30 1.353(9) . ?
N25 C86 1.344(10) . ?
N52 N47 1.370(8) . ?
N52 C160 1.359(10) . ?
N54 N60 1.354(8) . ?
N54 C116 1.355(10) . ?
N6 C6 1.141(10) . ?
N9 C9 1.137(9) . ?
N58 N32 1.371(8) . ?
N58 C30 1.340(10) . ?
N58 B4 1.551(10) . ?
N60 C66 1.360(10) . ?
N60 B4 1.538(11) . ?
N62 N46 1.381(8) . ?
N62 C34 1.359(10) . ?
N11 C11 1.091(10) . ?
N65 C154 1.341(9) . ?
N67 N37 1.369(8) . ?
N67 C142 1.368(9) . ?
N5 C5 1.146(8) . ?
N20 C124 1.360(10) . ?
N20 C130 1.345(10) . ?
N46 C135 1.341(10) . ?
N46 B1 1.552(10) . ?
N34 N40 1.359(8) . ?
N34 C89 1.334(10) . ?
N24 C118 1.352(10) . ?
N24 C127 1.347(9) . ?
N39 N48 1.384(8) . ?
N39 C59 1.352(9) . ?
N39 B2 1.538(10) . ?
N47 C63 1.354(11) . ?
N47 B3 1.530(12) . ?
N32 C112 1.346(10) . ?
N48 C33 1.350(9) . ?
N40 C74 1.480(9) . ?
N40 C82 1.371(9) . ?
N23 C131 1.375(11) . ?
N23 C45 1.334(11) . ?
N35 N55 1.360(9) . ?
N35 C57 1.344(10) . ?
N35 B3 1.552(11) . ?
N50 N42 1.376(8) . ?
N50 B2 1.546(10) . ?
N50 C115 1.353(10) . ?
N42 C122 1.355(10) . ?
C19 C48 1.404(10) . ?
C19 C74 1.524(9) . ?
N51 C46 1.106(10) . ?
N30 C35 1.477(11) . ?
N30 C58 1.384(11) . ?
N53 C78 1.481(10) . ?
N53 C156 1.347(11) . ?
N21 C125 1.349(10) . ?
N21 C27 1.350(10) . ?
N55 C96 1.349(10) . ?
C23 N57 1.107(10) . ?
N37 C37 1.362(9) . ?
N37 B4 1.539(11) . ?
C26 C72 1.504(11) . ?
C26 C85 1.385(11) . ?
N56 N63 1.369(9) . ?
N56 C17 1.338(9) . ?
N56 B3 1.539(12) . ?
C28 H28 0.9500 . ?
C28 C48 1.377(10) . ?
C28 C65 1.391(10) . ?
C30 C42 1.405(10) . ?
C30 C119 1.499(10) . ?
C32 C53 1.380(10) . ?
C32 C78 1.531(10) . ?
C34 C102 1.398(11) . ?
C34 C137 1.497(10) . ?
C36 C50 1.370(11) . ?
C36 C20 1.510(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C112 1.510(10) . ?
N15 C15 1.168(10) . ?
N33 N64 1.322(9) . ?
N33 C101 1.335(11) . ?
C42 C112 1.408(11) . ?
C42 C91 1.499(11) . ?
C44 N61 1.070(11) . ?
C48 H48 0.9500 . ?
N59 C87 1.445(10) . ?
N59 N29 1.368(9) . ?
N59 C21 1.388(11) . ?
N44 C78 1.446(10) . ?
N44 C104 1.354(9) . ?
N44 N66 1.409(11) . ?
C50 C52 1.399(10) . ?
C50 C56 1.508(10) . ?
C52 C129 1.478(10) . ?
C53 H53 0.9500 . ?
C53 C41 1.405(11) . ?
C55 C85 1.377(11) . ?
C55 C24 1.490(11) . ?
C2 Fe2 1.942(8) 2_655 ?
C59 C108 1.361(11) . ?
C59 C120 1.504(10) . ?
C61 C74 1.535(10) . ?
C61 C110 1.395(9) . ?
C63 C67 1.375(11) . ?
C63 C146 1.496(11) . ?
C65 H65 0.9500 . ?
C65 C100 1.372(10) . ?
C67 C160 1.388(11) . ?
C67 C25 1.506(11) . ?
N3 C3 1.155(10) . ?
N63 C138 1.362(11) . ?
C70 H70 0.9500 . ?
C70 C29 1.380(11) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C125 1.397(10) . ?
C76 C143 1.405(12) . ?
C78 C114 1.531(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C116 1.480(11) . ?
C82 H82 0.9500 . ?
C82 C88 1.367(11) . ?
C85 C123 1.510(11) . ?
C87 C125 1.550(11) . ?
C87 C124 1.531(11) . ?
C90 H90 0.9500 . ?
C90 C68 1.365(10) . ?
C92 H92 0.9500 . ?
C92 C29 1.405(11) . ?
C94 C106 1.368(11) . ?
C94 C154 1.400(10) . ?
C94 C157 1.504(10) . ?
C96 C121 1.385(12) . ?
C96 C79 1.496(11) . ?
C98 C116 1.391(11) . ?
C98 C107 1.528(11) . ?
C98 C66 1.384(11) . ?
N7 C7 1.137(10) . ?
C100 H100 0.9500 . ?
C102 C135 1.372(10) . ?
C102 C136 1.509(11) . ?
C104 H104 0.9500 . ?
C104 C22 1.304(14) . ?
C106 C147 1.511(11) . ?
C108 C33 1.405(10) . ?
C108 C117 1.527(10) . ?
C110 H110 0.9500 . ?
C110 C95 1.390(11) . ?
C114 C111 1.395(10) . ?
C118 C35 1.544(11) . ?
C118 C140 1.391(10) . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C121 C57 1.389(11) . ?
C121 C71 1.508(12) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C127 H127 0.9500 . ?
C127 C134 1.375(10) . ?
C129 H12J 0.9800 . ?
C129 H12K 0.9800 . ?
C129 H12L 0.9800 . ?
C131 C35 1.519(12) . ?
C131 C153 1.364(12) . ?
C133 H133 0.9500 . ?
C133 C109 1.369(10) . ?
C135 C73 1.499(11) . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C139 H139 0.9500 . ?
C139 C105 1.375(13) . ?
C142 C54 1.488(11) . ?
C142 C18 1.411(10) . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C144 C154 1.491(11) . ?
C146 H14A 0.9800 . ?
C146 H14B 0.9800 . ?
C146 H14C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C148 C160 1.503(11) . ?
C150 H15J 0.9800 . ?
C150 H15K 0.9800 . ?
C150 H15L 0.9800 . ?
C150 C18 1.490(10) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C152 C33 1.483(11) . ?
N64 C35 1.472(11) . ?
N64 C158 1.373(12) . ?
B2 H2 1.0000 . ?
C156 H156 0.9500 . ?
C156 C69 1.373(12) . ?
C157 H15M 0.9797 . ?
C157 H15N 0.9795 . ?
C157 H15O 0.9803 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C86 H86 0.9500 . ?
C86 C47 1.400(12) . ?
C51 H51 0.9500 . ?
C51 C105 1.391(12) . ?
C88 H88 0.9500 . ?
C88 C89 1.412(11) . ?
C89 H89 0.9500 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C39 1.497(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C95 H95 0.9500 . ?
C95 C109 1.384(11) . ?
C97 H97 0.9500 . ?
C97 C99 1.382(11) . ?
C97 C41 1.365(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C99 H99 0.9500 . ?
C18 C37 1.368(11) . ?
C101 H101 0.9500 . ?
C101 C132 1.379(12) . ?
C57 C77 1.511(12) . ?
C103 H103 0.9500 . ?
C103 C27 1.365(11) . ?
C103 C143 1.377(13) . ?
N29 C43 1.342(13) . ?
C37 C62 1.502(11) . ?
C105 H105 0.9500 . ?
C58 H58 0.9500 . ?
C58 C47 1.372(12) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C109 H109 0.9500 . ?
C60 H60 0.9500 . ?
C60 C69 1.416(13) . ?
C111 H111 0.9500 . ?
C111 C155 1.372(13) . ?
C39 C115 1.392(11) . ?
C39 C122 1.407(12) . ?
C113 N68 1.055(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C115 C64 1.492(11) . ?
C21 H21 0.9500 . ?
C21 C149 1.343(13) . ?
C117 H11A 0.9800 . ?
C117 H11B 0.9800 . ?
C117 H11C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C40 C17 1.375(13) . ?
C40 C138 1.394(12) . ?
C40 C159 1.520(13) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C66 C141 1.484(11) . ?
C122 C126 1.504(11) . ?
C27 H27 0.9500 . ?
C124 C128 1.379(11) . ?
C68 H68 0.9500 . ?
C68 C155 1.385(13) . ?
N66 C81 1.384(12) . ?
B1 H1 1.0000 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C41 H41 0.9500 . ?
C128 H128 0.9500 . ?
C128 C145 1.370(12) . ?
C69 H69 0.9500 . ?
C130 H130 0.9500 . ?
C130 C75 1.382(12) . ?
C17 C151 1.497(12) . ?
C132 H132 0.9500 . ?
C132 C158 1.337(13) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C134 H134 0.9500 . ?
C134 C31 1.368(12) . ?
C43 H43 0.9500 . ?
C43 C149 1.421(14) . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C138 C49 1.496(13) . ?
B4 H4 1.0000 . ?
C29 H29 0.9500 . ?
C140 H140 0.9500 . ?
C140 C31 1.395(12) . ?
O1 H1A 0.8685 . ?
O1 H1B 0.8701 . ?
C75 H75 0.9500 . ?
C75 C145 1.382(12) . ?
C141 H14G 0.9800 . ?
C141 H14H 0.9800 . ?
C141 H14I 0.9800 . ?
C45 H45 0.9500 . ?
C45 C83 1.371(12) . ?
C143 H143 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C145 H145 0.9500 . ?
C22 H22 0.9500 . ?
C22 C81 1.379(15) . ?
N10 C10 1.163(11) . ?
C147 H14M 0.9800 . ?
C147 H14N 0.9800 . ?
C147 H14O 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C149 H149 0.9500 . ?
C47 H47 0.9500 . ?
B3 H3 1.0000 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C81 H81 0.9500 . ?
C153 H153 0.9500 . ?
C153 C84 1.368(16) . ?
C31 H31 0.9500 . ?
C155 H155 0.9500 . ?
C83 H83 0.9500 . ?
C83 C84 1.368(16) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C158 H158 0.9500 . ?
C84 H84 0.9500 . ?
C159 H15G 0.9800 . ?
C159 H15H 0.9800 . ?
C159 H15I 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
C16 Au4 C46 177.7(3) . . ?
C12 Au3 C44 175.8(3) . . ?
C4 Au1 C23 177.4(3) . . ?
C113 Au2 C11 177.6(4) . . ?
N16 Fe7 N27 95.7(2) . . ?
N26 Fe7 N16 176.9(3) . . ?
N26 Fe7 N27 86.0(2) . . ?
N26 Fe7 N14 88.2(2) . 2_654 ?
N26 Fe7 N28 89.7(3) . . ?
N14 Fe7 N16 90.0(2) 2_654 . ?
N14 Fe7 N27 173.9(3) 2_654 . ?
N28 Fe7 N16 87.9(3) . . ?
N28 Fe7 N27 87.0(2) . . ?
N28 Fe7 N14 91.0(2) . 2_654 ?
N13 Fe7 N16 90.6(3) . . ?
N13 Fe7 N26 91.9(3) . . ?
N13 Fe7 N27 91.4(2) . . ?
N13 Fe7 N14 90.7(2) . 2_654 ?
N13 Fe7 N28 177.7(2) . . ?
N2 Fe1 N18 92.1(2) . . ?
N2 Fe1 N17 89.0(3) . . ?
N4 Fe1 N2 90.6(2) . . ?
N4 Fe1 N18 94.3(2) . . ?
N4 Fe1 N17 178.3(2) . . ?
N19 Fe1 N2 177.3(3) . . ?
N19 Fe1 N4 91.7(3) . . ?
N19 Fe1 N18 86.2(3) . . ?
N19 Fe1 N17 88.8(3) . . ?
N19 Fe1 N1 91.0(3) . . ?
N17 Fe1 N18 87.4(2) . . ?
N1 Fe1 N2 90.7(3) . . ?
N1 Fe1 N4 86.8(2) . . ?
N1 Fe1 N18 177.0(3) . . ?
N1 Fe1 N17 91.5(2) . . ?
N12 Fe5 N8 91.4(3) . . ?
N12 Fe5 N25 89.1(3) . . ?
N12 Fe5 N5 88.2(3) . . ?
N12 Fe5 N24 96.2(3) . . ?
N12 Fe5 N23 177.2(3) . . ?
N8 Fe5 N5 90.1(3) . . ?
N8 Fe5 N24 91.8(3) . . ?
N25 Fe5 N8 178.8(3) . . ?
N25 Fe5 N5 91.1(3) . . ?
N25 Fe5 N24 87.0(3) . . ?
N25 Fe5 N23 89.5(3) . . ?
N5 Fe5 N24 175.2(3) . . ?
N23 Fe5 N8 90.1(3) . . ?
N23 Fe5 N5 89.4(3) . . ?
N23 Fe5 N24 86.1(3) . . ?
N62 Fe2 N38 90.3(3) . . ?
N62 Fe2 N65 88.5(2) . . ?
N65 Fe2 N38 90.6(2) . . ?
C2 Fe2 N38 94.6(3) 2_655 . ?
C2 Fe2 N62 175.1(3) 2_655 . ?
C2 Fe2 N65 92.4(3) 2_655 . ?
C2 Fe2 C1 86.9(3) 2_655 . ?
C1 Fe2 N38 93.4(3) . . ?
C1 Fe2 N62 91.9(3) . . ?
C1 Fe2 N65 176.0(3) . . ?
C3 Fe2 N38 178.0(3) . . ?
C3 Fe2 N62 87.8(3) . . ?
C3 Fe2 N65 90.1(3) . . ?
C3 Fe2 C2 87.3(3) . 2_655 ?
C3 Fe2 C1 86.0(3) . . ?
N67 Fe8 N54 89.7(2) . . ?
N32 Fe8 N54 89.1(3) . . ?
N32 Fe8 N67 90.8(2) . . ?
C14 Fe8 N54 91.5(3) . . ?
C14 Fe8 N67 177.6(3) . . ?
C14 Fe8 N32 91.3(3) . . ?
C13 Fe8 N54 177.0(3) . . ?
C13 Fe8 N67 90.9(3) . . ?
C13 Fe8 N32 93.9(3) . . ?
C13 Fe8 C14 87.9(3) . . ?
C13 Fe8 C15 83.5(3) . . ?
C15 Fe8 N54 93.5(3) . . ?
C15 Fe8 N67 89.8(3) . . ?
C15 Fe8 N32 177.4(3) . . ?
C15 Fe8 C14 88.0(3) . . ?
N43 Fe4 N42 89.2(3) . . ?
N48 Fe4 N43 91.1(2) . . ?
N48 Fe4 N42 89.3(2) . . ?
C5 Fe4 N43 92.0(3) . . ?
C5 Fe4 N48 176.4(3) . . ?
C5 Fe4 N42 92.4(3) . . ?
C5 Fe4 C6 88.4(3) . . ?
C6 Fe4 N43 94.3(3) . . ?
C6 Fe4 N48 89.6(3) . . ?
C6 Fe4 N42 176.3(3) . . ?
C7 Fe4 N43 176.7(3) . . ?
C7 Fe4 N48 91.4(3) . . ?
C7 Fe4 N42 88.7(3) . . ?
C7 Fe4 C5 85.6(3) . . ?
C7 Fe4 C6 87.8(3) . . ?
N22 Fe3 N6 179.3(3) . . ?
N22 Fe3 N9 89.6(3) . . ?
N22 Fe3 N11 89.1(3) . . ?
N22 Fe3 N20 90.7(3) . . ?
N22 Fe3 N21 86.1(3) . . ?
N6 Fe3 N20 90.0(3) . . ?
N6 Fe3 N21 94.1(3) . . ?
N9 Fe3 N6 90.2(3) . . ?
N9 Fe3 N20 90.8(3) . . ?
N9 Fe3 N21 175.1(3) . . ?
N11 Fe3 N6 90.3(3) . . ?
N11 Fe3 N9 89.0(3) . . ?
N11 Fe3 N20 179.7(3) . . ?
N11 Fe3 N21 93.3(3) . . ?
N20 Fe3 N21 86.9(3) . . ?
N52 Fe6 N55 88.8(3) . . ?
C9 Fe6 N52 93.6(3) . . ?
C9 Fe6 N55 93.3(3) . . ?
C9 Fe6 N63 174.7(3) . . ?
N63 Fe6 N52 91.3(3) . . ?
N63 Fe6 N55 88.7(3) . . ?
C8 Fe6 N52 91.2(3) . . ?
C8 Fe6 N55 179.0(3) . . ?
C8 Fe6 C9 87.7(3) . . ?
C8 Fe6 N63 90.3(3) . . ?
C8 Fe6 C10 87.5(4) . . ?
C10 Fe6 N52 175.3(3) . . ?
C10 Fe6 N55 92.5(4) . . ?
C10 Fe6 C9 81.8(3) . . ?
C10 Fe6 N63 93.2(3) . . ?
C16 N16 Fe7 175.5(6) . . ?
N38 N31 B1 118.0(6) . . ?
C36 N31 N38 109.4(6) . . ?
C36 N31 B1 132.6(6) . . ?
C12 N12 Fe5 168.9(6) . . ?
C19 N26 Fe7 119.4(4) . . ?
C100 N26 Fe7 121.7(5) . . ?
C100 N26 C19 118.9(6) . . ?
C2 N2 Fe1 172.9(6) . . ?
N65 N36 B1 119.3(5) . . ?
C106 N36 N65 108.6(6) . . ?
C106 N36 B1 132.1(6) . . ?
C61 N27 Fe7 122.2(4) . . ?
C133 N27 Fe7 118.8(5) . . ?
C133 N27 C61 118.7(6) . . ?
C14 N14 Fe7 168.0(6) . 2_654 ?
N31 N38 Fe2 117.8(4) . . ?
C52 N38 Fe2 134.9(5) . . ?
C52 N38 N31 107.2(6) . . ?
C8 N8 Fe5 172.1(6) . . ?
N43 N41 B2 119.3(6) . . ?
C55 N41 N43 108.7(6) . . ?
C55 N41 B2 132.0(6) . . ?
C4 N4 Fe1 176.2(6) . . ?
N45 N28 Fe7 120.6(4) . . ?
C92 N28 Fe7 130.0(5) . . ?
C92 N28 N45 106.6(6) . . ?
N41 N43 Fe4 116.9(5) . . ?
C26 N43 Fe4 135.4(5) . . ?
C26 N43 N41 107.4(6) . . ?
C90 N18 Fe1 118.9(5) . . ?
C114 N18 Fe1 122.3(5) . . ?
C114 N18 C90 118.8(6) . . ?
N28 N45 C70 110.6(6) . . ?
N28 N45 C74 116.5(6) . . ?
C70 N45 C74 132.1(6) . . ?
N53 N19 Fe1 118.7(5) . . ?
C60 N19 Fe1 134.8(6) . . ?
C60 N19 N53 106.4(7) . . ?
C32 N17 Fe1 119.7(5) . . ?
C99 N17 Fe1 122.0(5) . . ?
C99 N17 C32 116.7(6) . . ?
N49 N22 Fe3 118.9(5) . . ?
C51 N22 Fe3 134.9(6) . . ?
C51 N22 N49 106.2(7) . . ?
C13 N13 Fe7 174.0(6) . . ?
N22 N49 C87 118.8(6) . . ?
C139 N49 N22 111.0(7) . . ?
C139 N49 C87 129.1(7) . . ?
C1 N1 Fe1 174.2(7) . . ?
N30 N25 Fe5 120.4(5) . . ?
C86 N25 Fe5 131.8(6) . . ?
C86 N25 N30 106.8(7) . . ?
N47 N52 Fe6 117.0(5) . . ?
C160 N52 Fe6 135.9(5) . . ?
C160 N52 N47 107.1(6) . . ?
N60 N54 Fe8 117.3(5) . . ?
N60 N54 C116 107.2(6) . . ?
C116 N54 Fe8 135.2(5) . . ?
C6 N6 Fe3 172.3(6) . . ?
C9 N9 Fe3 170.8(7) . . ?
N32 N58 B4 117.8(6) . . ?
C30 N58 N32 111.0(6) . . ?
C30 N58 B4 131.1(6) . . ?
N54 N60 C66 110.1(6) . . ?
N54 N60 B4 119.1(6) . . ?
C66 N60 B4 130.7(6) . . ?
N46 N62 Fe2 118.4(5) . . ?
C34 N62 Fe2 135.9(5) . . ?
C34 N62 N46 105.7(6) . . ?
C11 N11 Fe3 173.0(7) . . ?
N36 N65 Fe2 116.8(4) . . ?
C154 N65 Fe2 135.8(5) . . ?
C154 N65 N36 107.2(5) . . ?
N37 N67 Fe8 117.5(4) . . ?
C142 N67 Fe8 135.4(5) . . ?
C142 N67 N37 106.5(5) . . ?
C5 N5 Fe5 171.1(6) . . ?
C124 N20 Fe3 119.4(5) . . ?
C130 N20 Fe3 121.7(5) . . ?
C130 N20 C124 117.0(7) . . ?
N62 N46 B1 117.2(6) . . ?
C135 N46 N62 110.3(6) . . ?
C135 N46 B1 132.5(6) . . ?
C89 N34 N40 105.1(6) . . ?
C118 N24 Fe5 123.4(5) . . ?
C127 N24 Fe5 118.1(5) . . ?
C127 N24 C118 118.4(6) . . ?
N48 N39 B2 118.2(5) . . ?
C59 N39 N48 109.5(6) . . ?
C59 N39 B2 132.2(6) . . ?
N52 N47 B3 119.7(7) . . ?
C63 N47 N52 109.6(6) . . ?
C63 N47 B3 130.6(7) . . ?
N58 N32 Fe8 118.0(5) . . ?
C112 N32 Fe8 135.9(5) . . ?
C112 N32 N58 106.0(6) . . ?
N39 N48 Fe4 117.6(4) . . ?
C33 N48 Fe4 135.0(5) . . ?
C33 N48 N39 106.6(5) . . ?
N34 N40 C74 119.1(6) . . ?
N34 N40 C82 111.2(6) . . ?
C82 N40 C74 125.2(6) . . ?
C131 N23 Fe5 119.5(6) . . ?
C45 N23 Fe5 121.5(6) . . ?
C45 N23 C131 118.7(7) . . ?
N55 N35 B3 119.7(7) . . ?
C57 N35 N55 110.2(6) . . ?
C57 N35 B3 130.0(7) . . ?
N42 N50 B2 118.7(6) . . ?
C115 N50 N42 109.7(6) . . ?
C115 N50 B2 131.7(6) . . ?
N12 C12 Au3 168.5(6) . . ?
N50 N42 Fe4 117.1(5) . . ?
C122 N42 Fe4 135.9(6) . . ?
C122 N42 N50 106.4(6) . . ?
N26 C19 C48 119.9(6) . . ?
N26 C19 C74 116.9(6) . . ?
C48 C19 C74 122.7(6) . . ?
N14 C14 Fe8 174.7(7) . . ?
N16 C16 Au4 169.9(7) . . ?
N25 N30 C35 117.5(7) . . ?
N25 N30 C58 109.6(7) . . ?
C58 N30 C35 132.2(7) . . ?
N19 N53 C78 119.5(6) . . ?
C156 N53 N19 110.7(7) . . ?
C156 N53 C78 128.8(7) . . ?
C125 N21 Fe3 122.6(5) . . ?
C125 N21 C27 117.8(6) . . ?
C27 N21 Fe3 119.6(5) . . ?
N35 N55 Fe6 116.6(5) . . ?
C96 N55 Fe6 135.8(6) . . ?
C96 N55 N35 106.9(7) . . ?
N57 C23 Au1 177.4(8) . . ?
N67 N37 B4 118.3(5) . . ?
C37 N37 N67 109.6(6) . . ?
C37 N37 B4 132.1(6) . . ?
N5 C5 Fe4 173.1(7) . . ?
N43 C26 C72 123.1(7) . . ?
N43 C26 C85 109.1(7) . . ?
C85 C26 C72 127.8(7) . . ?
N63 N56 B3 117.6(6) . . ?
C17 N56 N63 109.7(7) . . ?
C17 N56 B3 132.7(7) . . ?
C48 C28 H28 120.8 . . ?
C48 C28 C65 118.4(7) . . ?
C65 C28 H28 120.8 . . ?
N58 C30 C42 107.8(6) . . ?
N58 C30 C119 123.2(7) . . ?
C42 C30 C119 128.9(7) . . ?
N17 C32 C53 121.8(7) . . ?
N17 C32 C78 115.2(6) . . ?
C53 C32 C78 122.2(6) . . ?
N62 C34 C102 109.6(6) . . ?
N62 C34 C137 125.1(8) . . ?
C102 C34 C137 125.1(7) . . ?
N31 C36 C50 108.5(7) . . ?
N31 C36 C20 123.0(7) . . ?
C50 C36 C20 128.5(7) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C112 C38 H38A 109.5 . . ?
C112 C38 H38B 109.5 . . ?
C112 C38 H38C 109.5 . . ?
N4 C4 Au1 168.5(7) . . ?
N9 C9 Fe6 171.6(7) . . ?
N64 N33 C101 104.8(7) . . ?
C30 C42 C112 104.5(7) . . ?
C30 C42 C91 127.3(7) . . ?
C112 C42 C91 128.1(7) . . ?
N61 C44 Au3 179.3(9) . . ?
N51 C46 Au4 172.1(7) . . ?
C19 C48 H48 119.7 . . ?
C28 C48 C19 120.5(7) . . ?
C28 C48 H48 119.7 . . ?
N29 N59 C87 120.3(7) . . ?
N29 N59 C21 111.6(7) . . ?
C21 N59 C87 124.2(7) . . ?
C104 N44 C78 120.4(7) . . ?
C104 N44 N66 111.0(7) . . ?
N66 N44 C78 124.6(7) . . ?
C36 C50 C52 106.7(6) . . ?
C36 C50 C56 125.1(7) . . ?
C52 C50 C56 128.1(7) . . ?
N38 C52 C50 108.2(6) . . ?
N38 C52 C129 123.5(7) . . ?
C50 C52 C129 128.2(7) . . ?
C32 C53 H53 120.3 . . ?
C32 C53 C41 119.4(7) . . ?
C41 C53 H53 120.3 . . ?
N41 C55 C85 107.9(7) . . ?
N41 C55 C24 122.9(7) . . ?
C85 C55 C24 129.2(7) . . ?
N2 C2 Fe2 173.6(7) . 2_655 ?
N6 C6 Fe4 176.1(7) . . ?
N39 C59 C108 108.1(6) . . ?
N39 C59 C120 123.0(7) . . ?
C108 C59 C120 128.8(7) . . ?
N27 C61 C74 112.7(5) . . ?
N27 C61 C110 121.2(6) . . ?
C110 C61 C74 126.1(6) . . ?
N47 C63 C67 107.6(7) . . ?
N47 C63 C146 122.2(8) . . ?
C67 C63 C146 130.2(9) . . ?
C28 C65 H65 120.5 . . ?
C100 C65 C28 119.1(7) . . ?
C100 C65 H65 120.5 . . ?
C63 C67 C160 107.2(7) . . ?
C63 C67 C25 127.7(8) . . ?
C160 C67 C25 125.1(8) . . ?
N11 C11 Au2 175.8(8) . . ?
N56 N63 Fe6 118.7(5) . . ?
C138 N63 Fe6 133.8(6) . . ?
C138 N63 N56 106.8(6) . . ?
N45 C70 H70 126.2 . . ?
N45 C70 C29 107.6(7) . . ?
C29 C70 H70 126.2 . . ?
C26 C72 H72A 109.5 . . ?
C26 C72 H72B 109.5 . . ?
C26 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N45 C74 C19 111.1(5) . . ?
N45 C74 C61 108.0(6) . . ?
N40 C74 N45 105.3(6) . . ?
N40 C74 C19 107.7(6) . . ?
N40 C74 C61 116.1(5) . . ?
C19 C74 C61 108.6(6) . . ?
C125 C76 H76 121.6 . . ?
C125 C76 C143 116.8(8) . . ?
C143 C76 H76 121.6 . . ?
N53 C78 C32 111.6(6) . . ?
N53 C78 C114 109.4(6) . . ?
C32 C78 C114 105.4(6) . . ?
N44 C78 N53 105.8(6) . . ?
N44 C78 C32 109.2(6) . . ?
N44 C78 C114 115.5(6) . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C116 C80 H80A 109.5 . . ?
C116 C80 H80B 109.5 . . ?
C116 C80 H80C 109.5 . . ?
N40 C82 H82 126.5 . . ?
C88 C82 N40 107.1(7) . . ?
C88 C82 H82 126.5 . . ?
N1 C1 Fe2 177.1(7) . . ?
C26 C85 C123 127.2(7) . . ?
C55 C85 C26 106.9(7) . . ?
C55 C85 C123 125.8(7) . . ?
N49 C87 C125 109.2(6) . . ?
N49 C87 C124 114.0(6) . . ?
N59 C87 N49 104.2(6) . . ?
N59 C87 C125 116.9(6) . . ?
N59 C87 C124 108.4(7) . . ?
C124 C87 C125 104.5(6) . . ?
N13 C13 Fe8 174.8(7) . . ?
N18 C90 H90 118.7 . . ?
N18 C90 C68 122.6(8) . . ?
C68 C90 H90 118.7 . . ?
N28 C92 H92 125.2 . . ?
N28 C92 C29 109.5(7) . . ?
C29 C92 H92 125.2 . . ?
C106 C94 C154 105.8(6) . . ?
C106 C94 C157 127.6(7) . . ?
C154 C94 C157 126.6(7) . . ?
N55 C96 C121 109.3(7) . . ?
N55 C96 C79 124.7(8) . . ?
C121 C96 C79 125.9(8) . . ?
C116 C98 C107 124.9(7) . . ?
C66 C98 C116 106.4(7) . . ?
C66 C98 C107 128.7(8) . . ?
N26 C100 C65 123.1(7) . . ?
N26 C100 H100 118.4 . . ?
C65 C100 H100 118.4 . . ?
C34 C102 C136 127.2(7) . . ?
C135 C102 C34 106.0(7) . . ?
C135 C102 C136 126.7(8) . . ?
N44 C104 H104 127.9 . . ?
C22 C104 N44 104.2(9) . . ?
C22 C104 H104 127.9 . . ?
N36 C106 C94 108.7(6) . . ?
N36 C106 C147 122.0(7) . . ?
C94 C106 C147 129.3(7) . . ?
C59 C108 C33 107.0(6) . . ?
C59 C108 C117 128.3(7) . . ?
C33 C108 C117 124.7(7) . . ?
C61 C110 H110 121.0 . . ?
C95 C110 C61 117.9(7) . . ?
C95 C110 H110 121.0 . . ?
N32 C112 C38 124.3(7) . . ?
N32 C112 C42 110.5(6) . . ?
C42 C112 C38 125.2(7) . . ?
N18 C114 C78 113.3(6) . . ?
N18 C114 C111 120.8(7) . . ?
C111 C114 C78 125.4(7) . . ?
N54 C116 C80 124.4(7) . . ?
N54 C116 C98 109.0(7) . . ?
C98 C116 C80 126.5(7) . . ?
N24 C118 C35 112.4(6) . . ?
N24 C118 C140 121.2(7) . . ?
C140 C118 C35 126.4(8) . . ?
C30 C119 H11D 109.5 . . ?
C30 C119 H11E 109.5 . . ?
C30 C119 H11F 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C96 C121 C57 106.1(7) . . ?
C96 C121 C71 126.1(8) . . ?
C57 C121 C71 127.8(8) . . ?
C85 C123 H12A 109.5 . . ?
C85 C123 H12B 109.5 . . ?
C85 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
N21 C125 C76 123.3(7) . . ?
N21 C125 C87 112.3(6) . . ?
C76 C125 C87 124.2(7) . . ?
N24 C127 H127 118.6 . . ?
N24 C127 C134 122.7(7) . . ?
C134 C127 H127 118.6 . . ?
C52 C129 H12J 109.5 . . ?
C52 C129 H12K 109.5 . . ?
C52 C129 H12L 109.5 . . ?
H12J C129 H12K 109.5 . . ?
H12J C129 H12L 109.5 . . ?
H12K C129 H12L 109.5 . . ?
N23 C131 C35 117.1(7) . . ?
C153 C131 N23 119.8(9) . . ?
C153 C131 C35 122.9(9) . . ?
N27 C133 H133 118.4 . . ?
N27 C133 C109 123.1(7) . . ?
C109 C133 H133 118.4 . . ?
N46 C135 C102 108.4(7) . . ?
N46 C135 C73 122.0(7) . . ?
C102 C135 C73 129.6(8) . . ?
C34 C137 H13A 109.5 . . ?
C34 C137 H13B 109.5 . . ?
C34 C137 H13C 109.5 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
N49 C139 H139 126.8 . . ?
N49 C139 C105 106.4(8) . . ?
C105 C139 H139 126.8 . . ?
N8 C8 Fe6 176.8(7) . . ?
N67 C142 C54 124.6(6) . . ?
N67 C142 C18 109.2(7) . . ?
C18 C142 C54 126.0(7) . . ?
H14J C144 H14K 109.5 . . ?
H14J C144 H14L 109.5 . . ?
H14K C144 H14L 109.5 . . ?
C154 C144 H14J 109.5 . . ?
C154 C144 H14K 109.5 . . ?
C154 C144 H14L 109.5 . . ?
C63 C146 H14A 109.5 . . ?
C63 C146 H14B 109.5 . . ?
C63 C146 H14C 109.5 . . ?
H14A C146 H14B 109.5 . . ?
H14A C146 H14C 109.5 . . ?
H14B C146 H14C 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C160 C148 H14D 109.5 . . ?
C160 C148 H14E 109.5 . . ?
C160 C148 H14F 109.5 . . ?
H15J C150 H15K 109.5 . . ?
H15J C150 H15L 109.5 . . ?
H15K C150 H15L 109.5 . . ?
C18 C150 H15J 109.5 . . ?
C18 C150 H15K 109.5 . . ?
C18 C150 H15L 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C33 C152 H15A 109.5 . . ?
C33 C152 H15B 109.5 . . ?
C33 C152 H15C 109.5 . . ?
N33 N64 C35 123.9(7) . . ?
N33 N64 C158 110.3(7) . . ?
C158 N64 C35 124.7(7) . . ?
N65 C154 C94 109.6(7) . . ?
N65 C154 C144 124.1(6) . . ?
C94 C154 C144 126.1(7) . . ?
N41 B2 N39 108.6(6) . . ?
N41 B2 N50 107.8(6) . . ?
N41 B2 H2 110.9 . . ?
N39 B2 N50 107.6(6) . . ?
N39 B2 H2 110.9 . . ?
N50 B2 H2 110.9 . . ?
N53 C156 H156 126.1 . . ?
N53 C156 C69 107.8(8) . . ?
C69 C156 H156 126.1 . . ?
C94 C157 H15M 109.5 . . ?
C94 C157 H15N 109.4 . . ?
C94 C157 H15O 109.5 . . ?
H15M C157 H15N 109.5 . . ?
H15M C157 H15O 109.5 . . ?
H15N C157 H15O 109.4 . . ?
N15 C15 Fe8 177.2(8) . . ?
N52 C160 C67 108.5(7) . . ?
N52 C160 C148 123.1(7) . . ?
C67 C160 C148 128.4(8) . . ?
C36 C20 H20A 109.5 . . ?
C36 C20 H20B 109.5 . . ?
C36 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N25 C86 H86 124.8 . . ?
N25 C86 C47 110.4(7) . . ?
C47 C86 H86 124.8 . . ?
N22 C51 H51 125.0 . . ?
N22 C51 C105 110.0(8) . . ?
C105 C51 H51 125.0 . . ?
C82 C88 H88 127.5 . . ?
C82 C88 C89 105.0(7) . . ?
C89 C88 H88 127.5 . . ?
N48 C33 C108 108.6(7) . . ?
N48 C33 C152 124.7(6) . . ?
C108 C33 C152 126.6(7) . . ?
N34 C89 C88 111.3(7) . . ?
N34 C89 H89 124.3 . . ?
C88 C89 H89 124.3 . . ?
N3 C3 Fe2 179.2(8) . . ?
C42 C91 H91A 109.5 . . ?
C42 C91 H91B 109.5 . . ?
C42 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C55 C24 H24A 109.5 . . ?
C55 C24 H24B 109.5 . . ?
C55 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C39 C93 H93A 109.5 . . ?
C39 C93 H93B 109.5 . . ?
C39 C93 H93C 109.5 . . ?
C142 C54 H54A 109.5 . . ?
C142 C54 H54B 109.5 . . ?
C142 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C110 C95 H95 119.6 . . ?
C109 C95 C110 120.8(7) . . ?
C109 C95 H95 119.6 . . ?
N30 C35 C118 108.6(6) . . ?
N30 C35 C131 112.4(6) . . ?
C131 C35 C118 105.9(7) . . ?
N64 C35 N30 105.3(7) . . ?
N64 C35 C118 117.1(6) . . ?
N64 C35 C131 107.7(7) . . ?
C99 C97 H97 120.6 . . ?
C41 C97 H97 120.6 . . ?
C41 C97 C99 118.8(8) . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N17 C99 C97 124.1(7) . . ?
N17 C99 H99 117.9 . . ?
C97 C99 H99 117.9 . . ?
C142 C18 C150 126.8(8) . . ?
C37 C18 C142 105.7(7) . . ?
C37 C18 C150 127.5(7) . . ?
N33 C101 H101 123.8 . . ?
N33 C101 C132 112.5(8) . . ?
C132 C101 H101 123.8 . . ?
N35 C57 C121 107.4(7) . . ?
N35 C57 C77 122.4(7) . . ?
C121 C57 C77 130.1(8) . . ?
C27 C103 H103 120.2 . . ?
C27 C103 C143 119.6(8) . . ?
C143 C103 H103 120.2 . . ?
C43 N29 N59 103.5(8) . . ?
N37 C37 C18 108.9(7) . . ?
N37 C37 C62 122.9(7) . . ?
C18 C37 C62 128.2(7) . . ?
C139 C105 C51 106.4(8) . . ?
C139 C105 H105 126.8 . . ?
C51 C105 H105 126.8 . . ?
N30 C58 H58 126.2 . . ?
C47 C58 N30 107.5(8) . . ?
C47 C58 H58 126.2 . . ?
C98 C107 H10A 109.5 . . ?
C98 C107 H10B 109.5 . . ?
C98 C107 H10C 109.5 . . ?
H10A C107 H10B 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C67 C25 H25A 109.5 . . ?
C67 C25 H25B 109.5 . . ?
C67 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C133 C109 C95 118.3(7) . . ?
C133 C109 H109 120.9 . . ?
C95 C109 H109 120.9 . . ?
N19 C60 H60 124.7 . . ?
N19 C60 C69 110.5(8) . . ?
C69 C60 H60 124.7 . . ?
C114 C111 H111 120.3 . . ?
C155 C111 C114 119.3(8) . . ?
C155 C111 H111 120.3 . . ?
C115 C39 C93 129.9(8) . . ?
C115 C39 C122 104.6(7) . . ?
C122 C39 C93 125.5(7) . . ?
N68 C113 Au2 174.8(12) . . ?
C37 C62 H62A 109.5 . . ?
C37 C62 H62B 109.5 . . ?
C37 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N50 C115 C39 108.9(7) . . ?
N50 C115 C64 122.0(7) . . ?
C39 C115 C64 129.1(8) . . ?
N59 C21 H21 126.3 . . ?
C149 C21 N59 107.5(8) . . ?
C149 C21 H21 126.3 . . ?
C108 C117 H11A 109.5 . . ?
C108 C117 H11B 109.5 . . ?
C108 C117 H11C 109.5 . . ?
H11A C117 H11B 109.5 . . ?
H11A C117 H11C 109.5 . . ?
H11B C117 H11C 109.5 . . ?
C115 C64 H64A 109.5 . . ?
C115 C64 H64B 109.5 . . ?
C115 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N7 C7 Fe4 176.9(8) . . ?
C17 C40 C138 106.2(8) . . ?
C17 C40 C159 127.9(9) . . ?
C138 C40 C159 125.9(9) . . ?
C59 C120 H12D 109.5 . . ?
C59 C120 H12E 109.5 . . ?
C59 C120 H12F 109.5 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
N60 C66 C98 107.2(7) . . ?
N60 C66 C141 123.3(7) . . ?
C98 C66 C141 129.4(8) . . ?
N42 C122 C39 110.4(7) . . ?
N42 C122 C126 124.8(8) . . ?
C39 C122 C126 124.8(7) . . ?
N21 C27 C103 122.7(8) . . ?
N21 C27 H27 118.7 . . ?
C103 C27 H27 118.7 . . ?
N20 C124 C87 114.8(7) . . ?
N20 C124 C128 122.0(7) . . ?
C128 C124 C87 122.4(7) . . ?
C90 C68 H68 120.7 . . ?
C90 C68 C155 118.6(8) . . ?
C155 C68 H68 120.7 . . ?
C81 N66 N44 105.3(8) . . ?
N31 B1 N46 108.0(6) . . ?
N31 B1 H1 110.5 . . ?
N36 B1 N31 108.4(7) . . ?
N36 B1 N46 108.9(6) . . ?
N36 B1 H1 110.5 . . ?
N46 B1 H1 110.5 . . ?
C122 C126 H12G 109.5 . . ?
C122 C126 H12H 109.5 . . ?
C122 C126 H12I 109.5 . . ?
H12G C126 H12H 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C53 C41 H41 121.1 . . ?
C97 C41 C53 117.9(8) . . ?
C97 C41 H41 121.1 . . ?
C124 C128 H128 120.1 . . ?
C145 C128 C124 119.7(8) . . ?
C145 C128 H128 120.1 . . ?
C156 C69 C60 104.4(8) . . ?
C156 C69 H69 127.8 . . ?
C60 C69 H69 127.8 . . ?
N20 C130 H130 118.5 . . ?
N20 C130 C75 123.0(7) . . ?
C75 C130 H130 118.5 . . ?
N56 C17 C40 108.6(8) . . ?
N56 C17 C151 123.1(8) . . ?
C40 C17 C151 128.3(8) . . ?
C101 C132 H132 128.1 . . ?
C158 C132 C101 103.9(9) . . ?
C158 C132 H132 128.1 . . ?
C121 C71 H71A 109.5 . . ?
C121 C71 H71B 109.5 . . ?
C121 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C127 C134 H134 120.3 . . ?
C31 C134 C127 119.4(7) . . ?
C31 C134 H134 120.3 . . ?
N29 C43 H43 123.8 . . ?
N29 C43 C149 112.3(8) . . ?
C149 C43 H43 123.8 . . ?
C102 C136 H13D 109.5 . . ?
C102 C136 H13E 109.5 . . ?
C102 C136 H13F 109.5 . . ?
H13D C136 H13E 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C135 C73 H73A 109.5 . . ?
C135 C73 H73B 109.5 . . ?
C135 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N63 C138 C40 108.6(8) . . ?
N63 C138 C49 125.4(8) . . ?
C40 C138 C49 125.8(8) . . ?
N58 B4 H4 110.8 . . ?
N60 B4 N58 108.5(6) . . ?
N60 B4 N37 108.6(6) . . ?
N60 B4 H4 110.8 . . ?
N37 B4 N58 107.1(6) . . ?
N37 B4 H4 110.8 . . ?
C70 C29 C92 105.7(7) . . ?
C70 C29 H29 127.2 . . ?
C92 C29 H29 127.2 . . ?
C118 C140 H140 120.3 . . ?
C118 C140 C31 119.3(8) . . ?
C31 C140 H140 120.3 . . ?
H1A O1 H1B 109.6 . . ?
C130 C75 H75 120.5 . . ?
C130 C75 C145 118.9(8) . . ?
C145 C75 H75 120.5 . . ?
C66 C141 H14G 109.5 . . ?
C66 C141 H14H 109.5 . . ?
C66 C141 H14I 109.5 . . ?
H14G C141 H14H 109.5 . . ?
H14G C141 H14I 109.5 . . ?
H14H C141 H14I 109.5 . . ?
N23 C45 H45 118.7 . . ?
N23 C45 C83 122.6(9) . . ?
C83 C45 H45 118.7 . . ?
C76 C143 H143 120.2 . . ?
C103 C143 C76 119.7(8) . . ?
C103 C143 H143 120.2 . . ?
C57 C77 H77A 109.5 . . ?
C57 C77 H77B 109.5 . . ?
C57 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C128 C145 C75 118.6(8) . . ?
C128 C145 H145 120.7 . . ?
C75 C145 H145 120.7 . . ?
C104 C22 H22 122.5 . . ?
C104 C22 C81 115.0(9) . . ?
C81 C22 H22 122.5 . . ?
C106 C147 H14M 109.5 . . ?
C106 C147 H14N 109.5 . . ?
C106 C147 H14O 109.5 . . ?
H14M C147 H14N 109.5 . . ?
H14M C147 H14O 109.5 . . ?
H14N C147 H14O 109.5 . . ?
C96 C79 H79A 109.5 . . ?
C96 C79 H79B 109.5 . . ?
C96 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C21 C149 C43 105.0(9) . . ?
C21 C149 H149 127.5 . . ?
C43 C149 H149 127.5 . . ?
C86 C47 H47 127.2 . . ?
C58 C47 C86 105.6(8) . . ?
C58 C47 H47 127.2 . . ?
N47 B3 N35 108.1(6) . . ?
N47 B3 N56 107.6(7) . . ?
N47 B3 H3 111.2 . . ?
N35 B3 H3 111.2 . . ?
N56 B3 N35 107.3(7) . . ?
N56 B3 H3 111.2 . . ?
C17 C151 H15D 109.5 . . ?
C17 C151 H15E 109.5 . . ?
C17 C151 H15F 109.5 . . ?
H15D C151 H15E 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
N66 C81 H81 127.9 . . ?
C22 C81 N66 104.3(9) . . ?
C22 C81 H81 127.9 . . ?
C131 C153 H153 119.5 . . ?
C131 C153 C84 120.9(10) . . ?
C84 C153 H153 119.5 . . ?
C134 C31 C140 118.8(7) . . ?
C134 C31 H31 120.6 . . ?
C140 C31 H31 120.6 . . ?
C111 C155 C68 119.7(8) . . ?
C111 C155 H155 120.1 . . ?
C68 C155 H155 120.1 . . ?
C45 C83 H83 120.6 . . ?
C84 C83 C45 118.8(10) . . ?
C84 C83 H83 120.6 . . ?
N10 C10 Fe6 175.9(9) . . ?
C138 C49 H49A 109.5 . . ?
C138 C49 H49B 109.5 . . ?
C138 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N64 C158 H158 125.8 . . ?
C132 C158 N64 108.5(9) . . ?
C132 C158 H158 125.8 . . ?
C153 C84 C83 119.1(9) . . ?
C153 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C40 C159 H15G 109.5 . . ?
C40 C159 H15H 109.5 . . ?
C40 C159 H15I 109.5 . . ?
H15G C159 H15H 109.5 . . ?
H15G C159 H15I 109.5 . . ?
H15H C159 H15I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe7 N26 C19 C48 -176.9(5) . . . . ?
Fe7 N26 C19 C74 10.2(8) . . . . ?
Fe7 N26 C100 C65 177.4(6) . . . . ?
Fe7 N27 C61 C74 5.2(8) . . . . ?
Fe7 N27 C61 C110 -174.9(5) . . . . ?
Fe7 N27 C133 C109 173.7(6) . . . . ?
Fe7 N28 N45 C70 -160.7(5) . . . . ?
Fe7 N28 N45 C74 10.3(7) . . . . ?
Fe7 N28 C92 C29 159.7(5) . . . . ?
Fe1 N18 C90 C68 -177.7(6) . . . . ?
Fe1 N18 C114 C78 3.4(9) . . . . ?
Fe1 N18 C114 C111 176.2(6) . . . . ?
Fe1 N19 N53 C78 9.7(8) . . . . ?
Fe1 N19 N53 C156 179.4(5) . . . . ?
Fe1 N19 C60 C69 -179.6(6) . . . . ?
Fe1 N17 C32 C53 -152.9(6) . . . . ?
Fe1 N17 C32 C78 16.9(9) . . . . ?
Fe1 N17 C99 C97 158.7(6) . . . . ?
Fe5 N12 C12 Au3 -13(6) . . . . ?
Fe5 N25 N30 C35 -4.3(8) . . . . ?
Fe5 N25 N30 C58 167.6(5) . . . . ?
Fe5 N25 C86 C47 -167.4(6) . . . . ?
Fe5 N24 C118 C35 -0.6(10) . . . . ?
Fe5 N24 C118 C140 178.2(7) . . . . ?
Fe5 N24 C127 C134 -176.2(6) . . . . ?
Fe5 N23 C131 C35 2.3(10) . . . . ?
Fe5 N23 C131 C153 -171.9(7) . . . . ?
Fe5 N23 C45 C83 170.3(7) . . . . ?
Fe2 N38 C52 C50 -177.0(6) . . . . ?
Fe2 N38 C52 C129 6.2(12) . . . . ?
Fe2 N62 N46 C135 -179.9(4) . . . . ?
Fe2 N62 N46 B1 2.7(7) . . . . ?
Fe2 N62 C34 C102 179.6(5) . . . . ?
Fe2 N62 C34 C137 -5.3(11) . . . . ?
Fe2 N65 C154 C94 -173.3(6) . . . . ?
Fe2 N65 C154 C144 10.8(12) . . . . ?
Fe8 N54 N60 C66 -172.0(5) . . . . ?
Fe8 N54 N60 B4 5.5(8) . . . . ?
Fe8 N54 C116 C80 -10.6(13) . . . . ?
Fe8 N54 C116 C98 170.0(6) . . . . ?
Fe8 N67 N37 C37 -171.7(5) . . . . ?
Fe8 N67 N37 B4 7.6(8) . . . . ?
Fe8 N67 C142 C54 -16.9(12) . . . . ?
Fe8 N67 C142 C18 168.0(6) . . . . ?
Fe8 N32 C112 C38 0.4(11) . . . . ?
Fe8 N32 C112 C42 -179.8(5) . . . . ?
Fe4 N43 C26 C72 7.0(11) . . . . ?
Fe4 N43 C26 C85 -175.0(5) . . . . ?
Fe4 N48 C33 C108 -166.8(6) . . . . ?
Fe4 N48 C33 C152 16.0(12) . . . . ?
Fe4 N42 C122 C39 -169.1(6) . . . . ?
Fe4 N42 C122 C126 8.7(12) . . . . ?
Fe3 N22 N49 C87 8.9(8) . . . . ?
Fe3 N22 N49 C139 177.5(5) . . . . ?
Fe3 N22 C51 C105 -178.2(6) . . . . ?
Fe3 N20 C124 C87 15.8(9) . . . . ?
Fe3 N20 C124 C128 -154.3(6) . . . . ?
Fe3 N20 C130 C75 158.5(7) . . . . ?
Fe3 N21 C125 C76 176.9(6) . . . . ?
Fe3 N21 C125 C87 2.4(9) . . . . ?
Fe3 N21 C27 C103 -178.5(6) . . . . ?
Fe6 N52 N47 C63 178.9(5) . . . . ?
Fe6 N52 N47 B3 -0.3(8) . . . . ?
Fe6 N52 C160 C67 -178.2(5) . . . . ?
Fe6 N52 C160 C148 2.9(12) . . . . ?
Fe6 N55 C96 C121 -169.6(6) . . . . ?
Fe6 N55 C96 C79 9.0(13) . . . . ?
Fe6 N63 C138 C40 -168.3(6) . . . . ?
Fe6 N63 C138 C49 15.3(13) . . . . ?
N31 N38 C52 C50 -1.1(8) . . . . ?
N31 N38 C52 C129 -177.9(7) . . . . ?
N31 C36 C50 C52 -0.3(9) . . . . ?
N31 C36 C50 C56 -177.3(7) . . . . ?
N26 C19 C48 C28 0.2(10) . . . . ?
N26 C19 C74 N45 -63.1(8) . . . . ?
N26 C19 C74 N40 -177.9(6) . . . . ?
N26 C19 C74 C61 55.6(8) . . . . ?
N36 N65 C154 C94 1.7(8) . . . . ?
N36 N65 C154 C144 -174.2(7) . . . . ?
N27 C61 C74 N45 57.8(7) . . . . ?
N27 C61 C74 N40 175.8(6) . . . . ?
N27 C61 C74 C19 -62.7(7) . . . . ?
N27 C61 C110 C95 0.8(11) . . . . ?
N27 C133 C109 C95 1.9(12) . . . . ?
N38 N31 C36 C50 -0.3(9) . . . . ?
N38 N31 C36 C20 178.4(7) . . . . ?
N38 N31 B1 N36 -57.4(8) . . . . ?
N38 N31 B1 N46 60.5(8) . . . . ?
N41 N43 C26 C72 -178.9(6) . . . . ?
N41 N43 C26 C85 -0.9(8) . . . . ?
N41 C55 C85 C26 0.9(8) . . . . ?
N41 C55 C85 C123 -175.5(7) . . . . ?
N28 N45 C70 C29 -2.5(8) . . . . ?
N28 N45 C74 N40 167.0(5) . . . . ?
N28 N45 C74 C19 50.6(8) . . . . ?
N28 N45 C74 C61 -68.4(7) . . . . ?
N28 C92 C29 C70 -0.7(8) . . . . ?
N43 N41 C55 C85 -1.4(8) . . . . ?
N43 N41 C55 C24 179.5(7) . . . . ?
N43 N41 B2 N39 -54.7(8) . . . . ?
N43 N41 B2 N50 61.6(8) . . . . ?
N43 C26 C85 C55 0.1(8) . . . . ?
N43 C26 C85 C123 176.3(7) . . . . ?
N18 C90 C68 C155 1.8(13) . . . . ?
N18 C114 C111 C155 1.0(13) . . . . ?
N45 N28 C92 C29 -0.7(8) . . . . ?
N45 C70 C29 C92 1.9(8) . . . . ?
N19 N53 C78 C32 -61.9(8) . . . . ?
N19 N53 C78 N44 179.4(6) . . . . ?
N19 N53 C78 C114 54.3(8) . . . . ?
N19 N53 C156 C69 1.8(9) . . . . ?
N19 C60 C69 C156 -3.2(10) . . . . ?
N17 C32 C53 C41 -9.3(12) . . . . ?
N17 C32 C78 N53 44.6(9) . . . . ?
N17 C32 C78 N44 161.2(6) . . . . ?
N17 C32 C78 C114 -74.1(8) . . . . ?
N22 N49 C87 N59 -178.6(6) . . . . ?
N22 N49 C87 C125 55.8(8) . . . . ?
N22 N49 C87 C124 -60.6(9) . . . . ?
N22 N49 C139 C105 2.0(9) . . . . ?
N22 C51 C105 C139 0.2(9) . . . . ?
N49 N22 C51 C105 1.0(9) . . . . ?
N49 C87 C125 N21 -59.7(8) . . . . ?
N49 C87 C125 C76 125.9(8) . . . . ?
N49 C87 C124 N20 44.3(9) . . . . ?
N49 C87 C124 C128 -145.6(8) . . . . ?
N49 C139 C105 C51 -1.3(9) . . . . ?
N25 N30 C35 C118 64.0(8) . . . . ?
N25 N30 C35 C131 -52.9(9) . . . . ?
N25 N30 C35 N64 -169.8(6) . . . . ?
N25 N30 C58 C47 2.9(9) . . . . ?
N25 C86 C47 C58 0.8(10) . . . . ?
N52 N47 C63 C67 -0.8(9) . . . . ?
N52 N47 C63 C146 177.8(7) . . . . ?
N52 N47 B3 N35 57.4(9) . . . . ?
N52 N47 B3 N56 -58.2(8) . . . . ?
N54 N60 C66 C98 -1.0(9) . . . . ?
N54 N60 C66 C141 177.4(7) . . . . ?
N54 N60 B4 N58 54.7(9) . . . . ?
N54 N60 B4 N37 -61.4(8) . . . . ?
N58 N32 C112 C38 -178.4(6) . . . . ?
N58 N32 C112 C42 1.4(8) . . . . ?
N58 C30 C42 C112 -0.4(8) . . . . ?
N58 C30 C42 C91 178.5(7) . . . . ?
N60 N54 C116 C80 176.1(7) . . . . ?
N60 N54 C116 C98 -3.3(9) . . . . ?
N62 N46 C135 C102 0.5(8) . . . . ?
N62 N46 C135 C73 179.4(6) . . . . ?
N62 N46 B1 N31 -61.2(8) . . . . ?
N62 N46 B1 N36 56.3(7) . . . . ?
N62 C34 C102 C135 0.1(8) . . . . ?
N62 C34 C102 C136 -179.2(7) . . . . ?
N65 N36 C106 C94 1.1(8) . . . . ?
N65 N36 C106 C147 -180.0(7) . . . . ?
N65 N36 B1 N31 61.7(8) . . . . ?
N65 N36 B1 N46 -55.6(8) . . . . ?
N67 N37 C37 C18 1.3(9) . . . . ?
N67 N37 C37 C62 -177.0(7) . . . . ?
N67 N37 B4 N58 -64.0(8) . . . . ?
N67 N37 B4 N60 53.0(8) . . . . ?
N67 C142 C18 C150 -178.9(7) . . . . ?
N67 C142 C18 C37 2.9(9) . . . . ?
N20 C124 C128 C145 -7.3(12) . . . . ?
N20 C130 C75 C145 -1.7(13) . . . . ?
N46 N62 C34 C102 0.1(7) . . . . ?
N46 N62 C34 C137 175.3(7) . . . . ?
N34 N40 C74 N45 159.4(6) . . . . ?
N34 N40 C74 C19 -82.0(7) . . . . ?
N34 N40 C74 C61 40.0(9) . . . . ?
N34 N40 C82 C88 -5.8(8) . . . . ?
N24 C118 C35 N30 -59.4(9) . . . . ?
N24 C118 C35 C131 61.6(9) . . . . ?
N24 C118 C35 N64 -178.4(7) . . . . ?
N24 C118 C140 C31 -2.5(14) . . . . ?
N24 C127 C134 C31 -1.8(13) . . . . ?
N39 N48 C33 C108 2.6(8) . . . . ?
N39 N48 C33 C152 -174.7(7) . . . . ?
N39 C59 C108 C33 1.8(9) . . . . ?
N39 C59 C108 C117 -178.4(7) . . . . ?
N47 N52 C160 C67 -1.4(8) . . . . ?
N47 N52 C160 C148 179.8(7) . . . . ?
N47 C63 C67 C160 -0.1(9) . . . . ?
N47 C63 C67 C25 -178.3(8) . . . . ?
N32 N58 C30 C42 1.4(8) . . . . ?
N32 N58 C30 C119 -178.2(6) . . . . ?
N32 N58 B4 N60 -58.5(8) . . . . ?
N32 N58 B4 N37 58.6(8) . . . . ?
N48 N39 C59 C108 -0.2(8) . . . . ?
N48 N39 C59 C120 178.4(7) . . . . ?
N48 N39 B2 N41 62.6(8) . . . . ?
N48 N39 B2 N50 -53.9(8) . . . . ?
N40 N34 C89 C88 -1.1(8) . . . . ?
N40 C82 C88 C89 4.8(8) . . . . ?
N23 C131 C35 N30 54.0(10) . . . . ?
N23 C131 C35 C118 -64.5(9) . . . . ?
N23 C131 C35 N64 169.5(7) . . . . ?
N23 C131 C153 C84 0.9(14) . . . . ?
N23 C45 C83 C84 1.9(14) . . . . ?
N35 N55 C96 C121 0.9(9) . . . . ?
N35 N55 C96 C79 179.5(8) . . . . ?
N50 N42 C122 C39 1.1(8) . . . . ?
N50 N42 C122 C126 178.9(7) . . . . ?
N42 N50 B2 N41 -53.4(8) . . . . ?
N42 N50 B2 N39 63.6(8) . . . . ?
N42 N50 C115 C39 1.6(9) . . . . ?
N42 N50 C115 C64 -176.7(7) . . . . ?
C19 N26 C100 C65 -0.4(10) . . . . ?
N30 N25 C86 C47 1.0(9) . . . . ?
N30 C58 C47 C86 -2.2(10) . . . . ?
N53 N19 C60 C69 4.3(9) . . . . ?
N53 C78 C114 N18 -59.4(8) . . . . ?
N53 C78 C114 C111 128.2(8) . . . . ?
N53 C156 C69 C60 0.8(9) . . . . ?
N55 N35 C57 C121 -0.2(9) . . . . ?
N55 N35 C57 C77 -177.4(7) . . . . ?
N55 N35 B3 N47 -53.2(10) . . . . ?
N55 N35 B3 N56 62.6(9) . . . . ?
N55 C96 C121 C57 -1.0(9) . . . . ?
N55 C96 C121 C71 179.3(8) . . . . ?
N37 N67 C142 C54 172.9(7) . . . . ?
N37 N67 C142 C18 -2.2(8) . . . . ?
N56 N63 C138 C40 1.9(9) . . . . ?
N56 N63 C138 C49 -174.5(8) . . . . ?
C28 C65 C100 N26 -1.3(11) . . . . ?
C30 N58 N32 Fe8 179.2(5) . . . . ?
C30 N58 N32 C112 -1.7(8) . . . . ?
C30 N58 B4 N60 123.8(8) . . . . ?
C30 N58 B4 N37 -119.1(8) . . . . ?
C30 C42 C112 N32 -0.6(8) . . . . ?
C30 C42 C112 C38 179.2(7) . . . . ?
C32 N17 C99 C97 -6.7(11) . . . . ?
C32 C53 C41 C97 -0.8(13) . . . . ?
C32 C78 C114 N18 60.7(8) . . . . ?
C32 C78 C114 C111 -111.7(9) . . . . ?
C34 N62 N46 C135 -0.4(7) . . . . ?
C34 N62 N46 B1 -177.7(6) . . . . ?
C34 C102 C135 N46 -0.4(8) . . . . ?
C34 C102 C135 C73 -179.2(7) . . . . ?
C36 N31 N38 Fe2 177.6(5) . . . . ?
C36 N31 N38 C52 0.9(8) . . . . ?
C36 N31 B1 N36 123.7(8) . . . . ?
C36 N31 B1 N46 -118.5(8) . . . . ?
C36 C50 C52 N38 0.9(9) . . . . ?
C36 C50 C52 C129 177.5(8) . . . . ?
N33 N64 C35 N30 -145.1(8) . . . . ?
N33 N64 C35 C118 -24.3(12) . . . . ?
N33 N64 C35 C131 94.8(9) . . . . ?
N33 N64 C158 C132 -2.9(12) . . . . ?
N33 C101 C132 C158 -1.3(12) . . . . ?
C48 C19 C74 N45 124.2(7) . . . . ?
C48 C19 C74 N40 9.4(9) . . . . ?
C48 C19 C74 C61 -117.1(7) . . . . ?
C48 C28 C65 C100 2.3(11) . . . . ?
N59 C87 C125 N21 -177.6(7) . . . . ?
N59 C87 C125 C76 8.0(11) . . . . ?
N59 C87 C124 N20 159.8(6) . . . . ?
N59 C87 C124 C128 -30.1(10) . . . . ?
N59 N29 C43 C149 -1.5(11) . . . . ?
N59 C21 C149 C43 0.7(11) . . . . ?
N44 C78 C114 N18 -178.7(7) . . . . ?
N44 C78 C114 C111 8.9(12) . . . . ?
N44 C104 C22 C81 -3.5(13) . . . . ?
N44 N66 C81 C22 2.3(11) . . . . ?
C53 C32 C78 N53 -145.6(7) . . . . ?
C53 C32 C78 N44 -28.9(10) . . . . ?
C53 C32 C78 C114 95.8(8) . . . . ?
C55 N41 N43 Fe4 176.8(5) . . . . ?
C55 N41 N43 C26 1.5(8) . . . . ?
C55 N41 B2 N39 122.8(8) . . . . ?
C55 N41 B2 N50 -120.9(8) . . . . ?
C59 N39 N48 Fe4 170.0(5) . . . . ?
C59 N39 N48 C33 -1.5(8) . . . . ?
C59 N39 B2 N41 -114.9(8) . . . . ?
C59 N39 B2 N50 128.6(8) . . . . ?
C59 C108 C33 N48 -2.7(9) . . . . ?
C59 C108 C33 C152 174.5(7) . . . . ?
C61 N27 C133 C109 -0.9(11) . . . . ?
C61 C110 C95 C109 0.1(12) . . . . ?
C63 N47 B3 N35 -121.7(9) . . . . ?
C63 N47 B3 N56 122.7(9) . . . . ?
C63 C67 C160 N52 0.9(9) . . . . ?
C63 C67 C160 C148 179.7(8) . . . . ?
C65 C28 C48 C19 -1.8(11) . . . . ?
N63 N56 C17 C40 -0.5(9) . . . . ?
N63 N56 C17 C151 177.9(7) . . . . ?
N63 N56 B3 N47 63.3(9) . . . . ?
N63 N56 B3 N35 -52.8(9) . . . . ?
C70 N45 C74 N40 -24.4(9) . . . . ?
C70 N45 C74 C19 -140.8(7) . . . . ?
C70 N45 C74 C61 100.2(8) . . . . ?
C72 C26 C85 C55 177.9(7) . . . . ?
C72 C26 C85 C123 -5.8(12) . . . . ?
C74 N45 C70 C29 -171.6(7) . . . . ?
C74 N40 C82 C88 -161.6(7) . . . . ?
C74 C19 C48 C28 172.7(7) . . . . ?
C74 C61 C110 C95 -179.3(7) . . . . ?
C78 N53 C156 C69 170.3(7) . . . . ?
C78 C32 C53 C41 -178.5(7) . . . . ?
C78 N44 C104 C22 163.5(8) . . . . ?
C78 N44 N66 C81 -162.1(8) . . . . ?
C78 C114 C111 C155 172.9(8) . . . . ?
C82 N40 C74 N45 -46.6(8) . . . . ?
C82 N40 C74 C19 72.0(8) . . . . ?
C82 N40 C74 C61 -166.0(7) . . . . ?
C82 C88 C89 N34 -2.3(9) . . . . ?
C87 N49 C139 C105 169.0(7) . . . . ?
C87 N59 N29 C43 160.7(7) . . . . ?
C87 N59 C21 C149 -159.4(8) . . . . ?
C87 C124 C128 C145 -176.7(8) . . . . ?
C90 N18 C114 C78 -175.5(7) . . . . ?
C90 N18 C114 C111 -2.7(11) . . . . ?
C90 C68 C155 C111 -3.5(13) . . . . ?
C92 N28 N45 C70 2.0(7) . . . . ?
C92 N28 N45 C74 173.0(6) . . . . ?
C96 C121 C57 N35 0.7(9) . . . . ?
C96 C121 C57 C77 177.6(8) . . . . ?
C100 N26 C19 C48 0.9(10) . . . . ?
C100 N26 C19 C74 -172.0(6) . . . . ?
C104 N44 C78 N53 -77.2(8) . . . . ?
C104 N44 C78 C32 162.6(7) . . . . ?
C104 N44 C78 C114 44.0(10) . . . . ?
C104 N44 N66 C81 -4.6(10) . . . . ?
C104 C22 C81 N66 0.7(14) . . . . ?
C106 N36 N65 Fe2 174.4(5) . . . . ?
C106 N36 N65 C154 -1.7(8) . . . . ?
C106 N36 B1 N31 -116.9(8) . . . . ?
C106 N36 B1 N46 125.8(8) . . . . ?
C106 C94 C154 N65 -1.1(9) . . . . ?
C106 C94 C154 C144 174.7(7) . . . . ?
C110 C61 C74 N45 -122.0(7) . . . . ?
C110 C61 C74 N40 -4.1(10) . . . . ?
C110 C61 C74 C19 117.4(8) . . . . ?
C110 C95 C109 C133 -1.4(13) . . . . ?
C114 N18 C90 C68 1.3(12) . . . . ?
C114 C111 C155 C68 2.2(13) . . . . ?
C116 N54 N60 C66 2.6(8) . . . . ?
C116 N54 N60 B4 -179.8(6) . . . . ?
C116 C98 C66 N60 -1.0(9) . . . . ?
C116 C98 C66 C141 -179.3(8) . . . . ?
C118 N24 C127 C134 1.9(12) . . . . ?
C118 C140 C31 C134 2.5(14) . . . . ?
C119 C30 C42 C112 179.1(7) . . . . ?
C119 C30 C42 C91 -2.0(13) . . . . ?
C125 N21 C27 C103 1.7(12) . . . . ?
C125 C76 C143 C103 -1.5(13) . . . . ?
C125 C87 C124 N20 -74.8(8) . . . . ?
C125 C87 C124 C128 95.3(9) . . . . ?
C127 N24 C118 C35 -178.6(7) . . . . ?
C127 N24 C118 C140 0.3(12) . . . . ?
C127 C134 C31 C140 -0.4(13) . . . . ?
C131 N23 C45 C83 -4.0(12) . . . . ?
C131 C153 C84 C83 -2.9(16) . . . . ?
C133 N27 C61 C74 179.7(6) . . . . ?
C133 N27 C61 C110 -0.5(10) . . . . ?
C135 N46 B1 N31 122.1(8) . . . . ?
C135 N46 B1 N36 -120.4(8) . . . . ?
C137 C34 C102 C135 -175.0(7) . . . . ?
C137 C34 C102 C136 5.7(12) . . . . ?
C139 N49 C87 N59 15.2(10) . . . . ?
C139 N49 C87 C125 -110.4(9) . . . . ?
C139 N49 C87 C124 133.2(8) . . . . ?
C142 N67 N37 C37 0.6(8) . . . . ?
C142 N67 N37 B4 179.9(6) . . . . ?
C142 C18 C37 N37 -2.5(9) . . . . ?
C142 C18 C37 C62 175.6(8) . . . . ?
C146 C63 C67 C160 -178.5(8) . . . . ?
C146 C63 C67 C25 3.3(14) . . . . ?
C150 C18 C37 N37 179.4(8) . . . . ?
C150 C18 C37 C62 -2.5(14) . . . . ?
N64 N33 C101 C132 -0.5(11) . . . . ?
C154 C94 C106 N36 0.0(9) . . . . ?
C154 C94 C106 C147 -178.9(8) . . . . ?
B2 N41 N43 Fe4 -5.2(8) . . . . ?
B2 N41 N43 C26 179.5(6) . . . . ?
B2 N41 C55 C85 -179.1(7) . . . . ?
B2 N41 C55 C24 1.8(12) . . . . ?
B2 N39 N48 Fe4 -8.0(8) . . . . ?
B2 N39 N48 C33 -179.5(6) . . . . ?
B2 N39 C59 C108 177.4(8) . . . . ?
B2 N39 C59 C120 -3.9(13) . . . . ?
B2 N50 N42 Fe4 -7.8(8) . . . . ?
B2 N50 N42 C122 179.9(6) . . . . ?
B2 N50 C115 C39 179.8(7) . . . . ?
B2 N50 C115 C64 1.5(13) . . . . ?
C156 N53 C78 C32 130.5(8) . . . . ?
C156 N53 C78 N44 11.8(10) . . . . ?
C156 N53 C78 C114 -113.3(9) . . . . ?
C157 C94 C106 N36 -178.7(7) . . . . ?
C157 C94 C106 C147 2.4(14) . . . . ?
C157 C94 C154 N65 177.6(7) . . . . ?
C157 C94 C154 C144 -6.6(13) . . . . ?
C160 N52 N47 C63 1.4(8) . . . . ?
C160 N52 N47 B3 -177.9(6) . . . . ?
C20 C36 C50 C52 -178.9(8) . . . . ?
C20 C36 C50 C56 4.2(14) . . . . ?
C86 N25 N30 C35 -174.3(6) . . . . ?
C86 N25 N30 C58 -2.4(8) . . . . ?
C51 N22 N49 C87 -170.4(6) . . . . ?
C51 N22 N49 C139 -1.9(8) . . . . ?
C89 N34 N40 C74 161.7(6) . . . . ?
C89 N34 N40 C82 4.3(8) . . . . ?
C91 C42 C112 N32 -179.5(7) . . . . ?
C91 C42 C112 C38 0.3(13) . . . . ?
C24 C55 C85 C26 179.9(8) . . . . ?
C24 C55 C85 C123 3.6(13) . . . . ?
C93 C39 C115 N50 -179.0(8) . . . . ?
C93 C39 C115 C64 -0.9(15) . . . . ?
C93 C39 C122 N42 178.1(8) . . . . ?
C93 C39 C122 C126 0.3(13) . . . . ?
C54 C142 C18 C150 6.1(13) . . . . ?
C54 C142 C18 C37 -172.0(7) . . . . ?
C35 N30 C58 C47 173.2(8) . . . . ?
C35 C118 C140 C31 176.2(9) . . . . ?
C35 C131 C153 C84 -173.0(9) . . . . ?
C35 N64 C158 C132 165.5(9) . . . . ?
C56 C50 C52 N38 177.7(7) . . . . ?
C56 C50 C52 C129 -5.7(14) . . . . ?
C99 N17 C32 C53 12.8(11) . . . . ?
C99 N17 C32 C78 -177.3(6) . . . . ?
C99 C97 C41 C53 6.6(13) . . . . ?
C101 N33 N64 C35 -166.5(8) . . . . ?
C101 N33 N64 C158 2.0(11) . . . . ?
C101 C132 C158 N64 2.4(12) . . . . ?
C57 N35 N55 Fe6 172.2(5) . . . . ?
C57 N35 N55 C96 -0.5(9) . . . . ?
C57 N35 B3 N47 128.4(8) . . . . ?
C57 N35 B3 N56 -115.8(9) . . . . ?
N29 N59 C87 N49 -81.6(8) . . . . ?
N29 N59 C87 C125 39.0(10) . . . . ?
N29 N59 C87 C124 156.7(7) . . . . ?
N29 N59 C21 C149 -1.7(10) . . . . ?
N29 C43 C149 C21 0.5(12) . . . . ?
C37 N37 B4 N58 115.1(8) . . . . ?
C37 N37 B4 N60 -127.9(8) . . . . ?
C58 N30 C35 C118 -105.7(9) . . . . ?
C58 N30 C35 C131 137.4(9) . . . . ?
C58 N30 C35 N64 20.4(11) . . . . ?
C107 C98 C116 N54 -176.0(7) . . . . ?
C107 C98 C116 C80 4.7(13) . . . . ?
C107 C98 C66 N60 177.5(7) . . . . ?
C107 C98 C66 C141 -0.7(15) . . . . ?
C25 C67 C160 N52 179.2(7) . . . . ?
C25 C67 C160 C148 -2.1(13) . . . . ?
C60 N19 N53 C78 -173.5(6) . . . . ?
C60 N19 N53 C156 -3.8(8) . . . . ?
C115 N50 N42 Fe4 170.7(5) . . . . ?
C115 N50 N42 C122 -1.7(8) . . . . ?
C115 N50 B2 N41 128.5(8) . . . . ?
C115 N50 B2 N39 -114.5(8) . . . . ?
C115 C39 C122 N42 -0.2(9) . . . . ?
C115 C39 C122 C126 -178.0(8) . . . . ?
C21 N59 C87 N49 74.4(9) . . . . ?
C21 N59 C87 C125 -165.0(7) . . . . ?
C21 N59 C87 C124 -47.4(10) . . . . ?
C21 N59 N29 C43 1.9(10) . . . . ?
C117 C108 C33 N48 177.5(7) . . . . ?
C117 C108 C33 C152 -5.3(12) . . . . ?
C120 C59 C108 C33 -176.8(8) . . . . ?
C120 C59 C108 C117 3.0(14) . . . . ?
C66 N60 B4 N58 -128.3(8) . . . . ?
C66 N60 B4 N37 115.6(8) . . . . ?
C66 C98 C116 N54 2.7(9) . . . . ?
C66 C98 C116 C80 -176.7(8) . . . . ?
C122 C39 C115 N50 -0.8(9) . . . . ?
C122 C39 C115 C64 177.3(8) . . . . ?
C27 N21 C125 C76 -3.3(11) . . . . ?
C27 N21 C125 C87 -177.8(7) . . . . ?
C27 C103 C143 C76 0.1(13) . . . . ?
C124 N20 C130 C75 -5.5(12) . . . . ?
C124 C87 C125 N21 62.6(8) . . . . ?
C124 C87 C125 C76 -111.7(8) . . . . ?
C124 C128 C145 C75 -0.3(13) . . . . ?
N66 N44 C78 N53 78.3(9) . . . . ?
N66 N44 C78 C32 -41.9(10) . . . . ?
N66 N44 C78 C114 -160.5(8) . . . . ?
N66 N44 C104 C22 4.9(10) . . . . ?
B1 N31 N38 Fe2 -1.6(8) . . . . ?
B1 N31 N38 C52 -178.3(6) . . . . ?
B1 N31 C36 C50 178.7(7) . . . . ?
B1 N31 C36 C20 -2.6(13) . . . . ?
B1 N36 N65 Fe2 -4.5(8) . . . . ?
B1 N36 N65 C154 179.4(6) . . . . ?
B1 N36 C106 C94 179.7(7) . . . . ?
B1 N36 C106 C147 -1.3(12) . . . . ?
B1 N46 C135 C102 177.3(7) . . . . ?
B1 N46 C135 C73 -3.8(11) . . . . ?
C41 C97 C99 N17 -3.0(13) . . . . ?
C130 N20 C124 C87 -179.8(7) . . . . ?
C130 N20 C124 C128 10.1(11) . . . . ?
C130 C75 C145 C128 4.6(13) . . . . ?
C17 N56 N63 Fe6 171.0(5) . . . . ?
C17 N56 N63 C138 -0.9(9) . . . . ?
C17 N56 B3 N47 -116.2(9) . . . . ?
C17 N56 B3 N35 127.7(9) . . . . ?
C17 C40 C138 N63 -2.1(10) . . . . ?
C17 C40 C138 C49 174.2(8) . . . . ?
C71 C121 C57 N35 -179.6(8) . . . . ?
C71 C121 C57 C77 -2.7(15) . . . . ?
C136 C102 C135 N46 179.0(7) . . . . ?
C136 C102 C135 C73 0.2(13) . . . . ?
C138 C40 C17 N56 1.6(10) . . . . ?
C138 C40 C17 C151 -176.6(8) . . . . ?
B4 N58 N32 Fe8 1.1(8) . . . . ?
B4 N58 N32 C112 -179.9(6) . . . . ?
B4 N58 C30 C42 179.2(7) . . . . ?
B4 N58 C30 C119 -0.4(12) . . . . ?
B4 N60 C66 C98 -178.1(7) . . . . ?
B4 N60 C66 C141 0.2(13) . . . . ?
B4 N37 C37 C18 -177.8(8) . . . . ?
B4 N37 C37 C62 3.9(13) . . . . ?
C140 C118 C35 N30 121.8(9) . . . . ?
C140 C118 C35 C131 -117.2(10) . . . . ?
C140 C118 C35 N64 2.8(13) . . . . ?
C45 N23 C131 C35 176.8(7) . . . . ?
C45 N23 C131 C153 2.5(12) . . . . ?
C45 C83 C84 C153 1.6(15) . . . . ?
C143 C76 C125 N21 3.3(12) . . . . ?
C143 C76 C125 C87 177.0(8) . . . . ?
C143 C103 C27 N21 -0.1(13) . . . . ?
C79 C96 C121 C57 -179.6(8) . . . . ?
C79 C96 C121 C71 0.7(14) . . . . ?
B3 N47 C63 C67 178.3(7) . . . . ?
B3 N47 C63 C146 -3.1(13) . . . . ?
B3 N35 N55 Fe6 -6.5(9) . . . . ?
B3 N35 N55 C96 -179.1(7) . . . . ?
B3 N35 C57 C121 178.3(8) . . . . ?
B3 N35 C57 C77 1.1(13) . . . . ?
B3 N56 N63 Fe6 -8.6(9) . . . . ?
B3 N56 N63 C138 179.5(7) . . . . ?
B3 N56 C17 C40 179.1(8) . . . . ?
B3 N56 C17 C151 -2.6(14) . . . . ?
C153 C131 C35 N30 -131.9(9) . . . . ?
C153 C131 C35 C118 109.6(10) . . . . ?
C153 C131 C35 N64 -16.4(12) . . . . ?
C158 N64 C35 N30 48.0(11) . . . . ?
C158 N64 C35 C118 168.8(9) . . . . ?
C158 N64 C35 C131 -72.1(11) . . . . ?
C159 C40 C17 N56 179.4(9) . . . . ?
C159 C40 C17 C151 1.2(15) . . . . ?
C159 C40 C138 N63 180.0(8) . . . . ?
C159 C40 C138 C49 -3.7(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT973_100K                
;
PROBLEM: Check Calcd Positive Resid. Density on       Au4       2.46 eA-3  
RESPONSE:The large rsidual hole is around the heavy metal center of gold. This alert, 
probably due to difficulties in absorption correction.
;
# 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_300k
_audit_block_doi                 10.5517/ccdc.csd.cc280w8g
_database_code_depnum_ccdc_archive 'CCDC 2086215'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.2c00192 2022
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-05-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H84 Au2 B2 Fe4 N34, 2(C4 H10 O)'
_chemical_formula_sum            'C88 H104 Au2 B2 Fe4 N34 O2'
_chemical_formula_weight         2309.00
_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'
B B 0.0013 0.0007 '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                   31.053(3)
_cell_length_b                   16.3423(14)
_cell_length_c                   20.1266(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.922(3)
_cell_angle_gamma                90
_cell_volume                     9955.0(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.7542.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28918
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      300.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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                5881
_reflns_number_total             8672
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8672
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.034
_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)+(0.0695P)²+89.3187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-C35
 1.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C37) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C19) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C44) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
4.a Ternary CH refined with riding coordinates:
 B1(H1)
4.b Secondary CH2 refined with riding coordinates:
 C35(H35a,H35b), C19(H19a,H19b)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C9(H9), C38(H38), C13(H13), C23(H23), C15(H15), C27(H27),
 C31(H31), C5(H5), C39(H39), C8(H8), C21(H21), C43(H43)
4.d Fitted pentagon refined as free rotating group:
 N6(N15,C4,C7,C9)
4.e Fitted hexagon refined as free rotating group:
 C39(C8,C41,N4,C21,C43)
4.f Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C22(H22a,H22b,H22c), C40(H40a,H40b,H40c), C44(H44a,H44b,
 H44c), C25(H25a,H25b,H25c), C29(H29a,H29b,H29c), C17(H17a,H17b,H17c), C33(H33a,
 H33b,H33c), C18(H18a,H18b,H18c), C12(H12a,H12b,H12c), C37(H37a,H37b,H37c)
;
_atom_sites_solution_hydrogens   geom
_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
Au1 Au 0.37455(2) 0.53104(2) 0.19524(2) 0.06962(17) Uani 1 1 d . . . . .
Fe1 Fe 0.39355(3) 0.23393(7) 0.14373(5) 0.0383(3) Uani 1 1 d . . . . .
Fe2 Fe 0.45357(3) 0.21554(7) 0.39631(5) 0.0410(3) Uani 1 1 d . . . . .
N2 N 0.5467(2) 0.2358(4) 0.3728(3) 0.0416(15) Uani 1 1 d . . . . .
N9 N 0.4472(2) 0.3365(4) 0.4087(3) 0.0462(16) Uani 1 1 d . . . . .
N8 N 0.4765(2) 0.2037(4) 0.4967(3) 0.0474(16) Uani 1 1 d . . . . .
N1 N 0.4179(2) 0.2246(4) 0.2420(3) 0.0468(16) Uani 1 1 d . . . . .
N3 N 0.3923(2) 0.3531(5) 0.1545(3) 0.0493(16) Uani 1 1 d . . . . .
N12 N 0.4544(2) 0.2459(5) 0.5381(3) 0.0563(18) Uani 1 1 d . . . . .
N6 N 0.33413(15) 0.2255(3) 0.1564(3) 0.0511(17) Uani 1 1 d G . . . .
N15 N 0.30449(18) 0.1722(3) 0.1127(3) 0.0590(19) Uani 1 1 d G . . . .
C4 C 0.26469(15) 0.1689(5) 0.1362(4) 0.078(3) Uani 1 1 d G . . . .
H4 H 0.239712 0.138474 0.116894 0.093 Uiso 1 1 calc R U . . .
C7 C 0.2697(2) 0.2200(6) 0.1945(4) 0.134(7) Uani 1 1 d G . . . .
H7 H 0.248631 0.229045 0.219998 0.161 Uiso 1 1 calc R U . . .
C9 C 0.3126(3) 0.2550(4) 0.2070(3) 0.089(4) Uani 1 1 d G . . . .
H9 H 0.324583 0.291004 0.242073 0.106 Uiso 1 1 calc R U . . .
N13 N 0.4294(2) 0.3629(4) 0.4618(3) 0.0552(19) Uani 1 1 d . . . . .
N10 N 0.3926(2) 0.1979(5) 0.4102(4) 0.059(2) Uani 1 1 d . . . . .
N5 N 0.3910(2) 0.1094(4) 0.1301(3) 0.0469(16) Uani 1 1 d . . . . .
N14 N 0.3801(2) 0.2421(5) 0.4609(4) 0.064(2) Uani 1 1 d . . . . .
C11 C 0.4604(3) 0.4051(5) 0.3800(4) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.4316(2) 0.2228(5) 0.2997(4) 0.0423(18) Uani 1 1 d . . . . .
N16 N 0.2797(2) 0.0922(5) 0.0183(4) 0.066(2) Uani 1 1 d . . . . .
C14 C 0.5119(3) 0.1684(5) 0.5379(4) 0.049(2) Uani 1 1 d . . . . .
C16 C 0.4803(3) 0.4034(6) 0.3199(4) 0.054(2) Uani 1 1 d . . . . .
H16A H 0.511932 0.400908 0.334673 0.081 Uiso 1 1 calc R U . . .
H16B H 0.472125 0.451955 0.293272 0.081 Uiso 1 1 calc R U . . .
H16C H 0.469934 0.356114 0.292701 0.081 Uiso 1 1 calc R U . . .
N7 N 0.4672(3) 0.0359(6) 0.3644(5) 0.086(3) Uani 1 1 d . . . . .
C3 C 0.4617(3) 0.1022(6) 0.3786(4) 0.056(2) Uani 1 1 d . . . . .
C2 C 0.5117(3) 0.2290(5) 0.3817(3) 0.0379(17) Uani 1 1 d . . . . .
C20 C 0.3187(3) 0.1323(5) 0.0570(4) 0.052(2) Uani 1 1 d . . . . .
C22 C 0.5429(3) 0.1122(6) 0.5130(4) 0.059(2) Uani 1 1 d . . . . .
H22A H 0.530821 0.057829 0.508502 0.088 Uiso 1 1 calc R U . . .
H22B H 0.570876 0.111858 0.544996 0.088 Uiso 1 1 calc R U . . .
H22C H 0.546761 0.130795 0.469479 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3876(3) 0.4193(6) 0.1669(4) 0.054(2) Uani 1 1 d . . . . .
C26 C 0.3583(3) 0.0743(5) 0.0833(5) 0.056(2) Uani 1 1 d . . . . .
C28 C 0.5132(3) 0.1895(5) 0.6053(4) 0.058(2) Uani 1 1 d . . . . .
C30 C 0.4516(4) 0.4736(6) 0.4156(5) 0.068(3) Uani 1 1 d . . . . .
C32 C 0.3568(3) 0.1513(7) 0.3791(5) 0.071(3) Uani 1 1 d . . . . .
C34 C 0.4768(4) 0.2375(6) 0.6037(4) 0.062(3) Uani 1 1 d . . . . .
C36 C 0.3582(4) 0.6404(8) 0.2259(6) 0.090(4) Uani 1 1 d . . . . .
C38 C 0.2465(3) 0.1357(7) -0.0224(6) 0.079(3) Uani 1 1 d . . . . .
H38 H 0.248222 0.189498 -0.036586 0.094 Uiso 1 1 calc R U . . .
C40 C 0.3575(4) 0.0933(8) 0.3237(6) 0.094(4) Uani 1 1 d . . . . .
H40A H 0.380430 0.108321 0.301100 0.141 Uiso 1 1 calc R U . . .
H40B H 0.329459 0.094538 0.291673 0.141 Uiso 1 1 calc R U . . .
H40C H 0.362898 0.039146 0.342137 0.141 Uiso 1 1 calc R U . . .
C42 C 0.4324(4) 0.4434(7) 0.4671(5) 0.073(3) Uani 1 1 d . . . . .
C44 C 0.5478(4) 0.1638(7) 0.6666(4) 0.079(3) Uani 1 1 d . U . . .
H44A H 0.567536 0.125427 0.653051 0.118 Uiso 1 1 calc R U . . .
H44B H 0.533735 0.138711 0.699415 0.118 Uiso 1 1 calc R U . . .
H44C H 0.564073 0.211009 0.686655 0.118 Uiso 1 1 calc R U . . .
C13 C 0.3626(4) -0.0018(6) 0.0566(7) 0.084(3) Uani 1 1 d . . . . .
H13 H 0.340199 -0.022571 0.022117 0.101 Uiso 1 1 calc R U . . .
C23 C 0.4270(3) 0.0647(6) 0.1578(5) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.448365 0.086798 0.193148 0.081 Uiso 1 1 calc R U . . .
B1 B 0.4143(4) 0.2970(7) 0.5057(5) 0.065(3) Uani 1 1 d . . . . .
H1 H 0.401731 0.322479 0.541092 0.078 Uiso 1 1 calc R U . . .
C6 C 0.3226(3) 0.1669(9) 0.4103(7) 0.090(4) Uani 1 1 d . . . . .
C25 C 0.4617(5) 0.2783(8) 0.6612(5) 0.098(4) Uani 1 1 d . . . . .
H25A H 0.477404 0.328824 0.672353 0.147 Uiso 1 1 calc R U . . .
H25B H 0.467443 0.242989 0.700303 0.147 Uiso 1 1 calc R U . . .
H25C H 0.430592 0.289128 0.647683 0.147 Uiso 1 1 calc R U . . .
C15 C 0.4329(4) -0.0137(6) 0.1345(7) 0.083(3) Uani 1 1 d . . . . .
H15 H 0.458001 -0.043513 0.154286 0.100 Uiso 1 1 calc R U . . .
C27 C 0.4010(4) -0.0481(6) 0.0814(8) 0.095(4) Uani 1 1 d . . . . .
H27 H 0.405013 -0.099144 0.063355 0.115 Uiso 1 1 calc R U . . .
C10 C 0.3379(4) 0.2235(10) 0.4606(7) 0.095(4) Uani 1 1 d . . . . .
N17 N 0.2659(4) 0.0176(7) 0.0316(8) 0.128(5) Uani 1 1 d . . . . .
C29 C 0.4170(5) 0.4932(8) 0.5212(7) 0.111(5) Uani 1 1 d . . . . .
H29A H 0.386661 0.508768 0.504624 0.167 Uiso 1 1 calc R U . . .
H29B H 0.434889 0.541417 0.531473 0.167 Uiso 1 1 calc R U . . .
H29C H 0.419636 0.460897 0.561795 0.167 Uiso 1 1 calc R U . . .
C17 C 0.4602(5) 0.5614(7) 0.4007(7) 0.097(4) Uani 1 1 d . . . . .
H17A H 0.490382 0.567512 0.397418 0.145 Uiso 1 1 calc R U . . .
H17B H 0.454634 0.595496 0.436667 0.145 Uiso 1 1 calc R U . . .
H17C H 0.440989 0.577247 0.358296 0.145 Uiso 1 1 calc R U . . .
N11 N 0.3479(5) 0.6956(9) 0.2473(8) 0.157(6) Uani 1 1 d . . . . .
C31 C 0.2123(4) 0.0885(11) -0.0376(8) 0.112(5) Uani 1 1 d . . . . .
H31 H 0.185208 0.102323 -0.065678 0.135 Uiso 1 1 calc R U . . .
C5 C 0.2224(5) 0.0150(11) -0.0057(12) 0.148(8) Uani 1 1 d . . . . .
H5 H 0.203325 -0.029372 -0.008407 0.177 Uiso 1 1 calc R U . . .
C33 C 0.3146(5) 0.2622(11) 0.5120(8) 0.138(6) Uani 1 1 d . . . . .
H33A H 0.325687 0.238465 0.556154 0.207 Uiso 1 1 calc R U . . .
H33B H 0.283382 0.252513 0.498089 0.207 Uiso 1 1 calc R U . . .
H33C H 0.320066 0.320101 0.514196 0.207 Uiso 1 1 calc R U . . .
C18 C 0.2764(4) 0.1330(12) 0.3920(8) 0.150(7) Uani 1 1 d . . . . .
H18A H 0.256930 0.173022 0.366253 0.224 Uiso 1 1 calc R U . . .
H18B H 0.266813 0.120038 0.432871 0.224 Uiso 1 1 calc R U . . .
H18C H 0.276069 0.084396 0.365102 0.224 Uiso 1 1 calc R U . . .
O1 O 0.2575(10) 0.4170(14) 0.3235(11) 0.247(9) Uani 1 1 d . . . . .
C35 C 0.2945(12) 0.460(2) 0.302(2) 0.30(2) Uani 1 1 d D . . . .
H35A H 0.296446 0.442946 0.256741 0.358 Uiso 1 1 calc R U . . .
H35B H 0.290284 0.518665 0.302338 0.358 Uiso 1 1 calc R U . . .
C12 C 0.3335(10) 0.437(2) 0.3514(14) 0.28(2) Uani 1 1 d D . . . .
H12A H 0.358013 0.468784 0.344920 0.427 Uiso 1 1 calc R U . . .
H12B H 0.339511 0.379633 0.345790 0.427 Uiso 1 1 calc R U . . .
H12C H 0.328932 0.445481 0.396501 0.427 Uiso 1 1 calc R U . . .
C37 C 0.1803(11) 0.3932(19) 0.3025(16) 0.276(16) Uani 1 1 d . U . . .
H37A H 0.193127 0.357698 0.339692 0.413 Uiso 1 1 calc R U . . .
H37B H 0.158723 0.363485 0.269785 0.413 Uiso 1 1 calc R U . . .
H37C H 0.166355 0.438681 0.319400 0.413 Uiso 1 1 calc R U . . .
C19 C 0.2158(14) 0.424(3) 0.269(2) 0.31(2) Uani 1 1 d . U . . .
H19A H 0.210298 0.480390 0.254768 0.372 Uiso 1 1 calc R U . . .
H19B H 0.217451 0.390840 0.229905 0.372 Uiso 1 1 calc R U . . .
C39 C 0.3441(3) 0.2339(6) -0.0974(2) 0.170(9) Uani 1 1 d G . . . .
H39 H 0.335959 0.230721 -0.144651 0.204 Uiso 1 1 calc R U . . .
C8 C 0.3231(2) 0.1848(5) -0.0578(3) 0.095(4) Uani 1 1 d G . . . .
H8 H 0.300977 0.148833 -0.078626 0.113 Uiso 1 1 calc R U . . .
C41 C 0.33523(17) 0.1895(3) 0.0129(3) 0.049(2) Uani 1 1 d G . . . .
N4 N 0.36831(16) 0.2433(3) 0.0440(2) 0.0474(16) Uani 1 1 d G . . . .
C21 C 0.3893(2) 0.2924(4) 0.0045(3) 0.075(3) Uani 1 1 d G . . . .
H21 H 0.411404 0.328330 0.025285 0.091 Uiso 1 1 calc R U . . .
C43 C 0.3772(3) 0.2876(5) -0.0662(3) 0.139(7) Uani 1 1 d G . . . .
H43 H 0.391174 0.320470 -0.092695 0.167 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C24 1.983(11) . ?
Au1 C36 1.993(13) . ?
Fe1 N2 1.957(7) 2_655 ?
Fe1 N1 1.959(6) . ?
Fe1 N3 1.961(8) . ?
Fe1 N6 1.924(5) . ?
Fe1 N5 2.053(7) . ?
Fe1 N4 1.990(4) . ?
Fe2 N9 2.008(7) . ?
Fe2 N8 1.996(6) . ?
Fe2 N10 1.996(7) . ?
Fe2 C1 1.915(7) . ?
Fe2 C3 1.914(11) . ?
Fe2 C2 1.904(8) . ?
N2 C2 1.147(9) . ?
N9 N13 1.379(8) . ?
N9 C11 1.365(10) . ?
N8 N12 1.378(9) . ?
N8 C14 1.348(10) . ?
N1 C1 1.144(9) . ?
N3 C24 1.127(11) . ?
N12 C34 1.356(11) . ?
N12 B1 1.519(13) . ?
N6 N15 1.4200 . ?
N6 C9 1.4200 . ?
N15 C4 1.4200 . ?
N15 C20 1.450(10) . ?
C4 H4 0.9300 . ?
C4 C7 1.4200 . ?
C7 H7 0.9300 . ?
C7 C9 1.4200 . ?
C9 H9 0.9300 . ?
N13 C42 1.321(12) . ?
N13 B1 1.531(12) . ?
N10 N14 1.374(10) . ?
N10 C32 1.376(12) . ?
N5 C26 1.349(10) . ?
N5 C23 1.346(11) . ?
N14 B1 1.522(15) . ?
N14 C10 1.347(13) . ?
C11 C16 1.478(11) . ?
C11 C30 1.389(12) . ?
N16 C20 1.444(10) . ?
N16 C38 1.363(12) . ?
N16 N17 1.338(14) . ?
C14 C22 1.495(12) . ?
C14 C28 1.391(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N7 C3 1.143(12) . ?
C20 C26 1.549(12) . ?
C20 C41 1.459(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C26 C13 1.372(13) . ?
C28 C34 1.369(13) . ?
C28 C44 1.504(12) . ?
C30 C42 1.397(14) . ?
C30 C17 1.502(14) . ?
C32 C40 1.467(16) . ?
C32 C6 1.373(15) . ?
C34 C25 1.498(13) . ?
C36 N11 1.079(15) . ?
C38 H38 0.9300 . ?
C38 C31 1.294(16) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 C29 1.520(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C27 1.405(15) . ?
C23 H23 0.9300 . ?
C23 C15 1.391(14) . ?
B1 H1 0.9800 . ?
C6 C10 1.375(18) . ?
C6 C18 1.505(16) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C27 1.402(16) . ?
C27 H27 0.9300 . ?
C10 C33 1.525(18) . ?
N17 C5 1.393(19) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C5 1.36(2) . ?
C5 H5 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O1 C35 1.49(3) . ?
O1 C19 1.50(4) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C12 1.43(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C19 1.50(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C39 H39 0.9300 . ?
C39 C8 1.3900 . ?
C39 C43 1.3900 . ?
C8 H8 0.9300 . ?
C8 C41 1.3900 . ?
C41 N4 1.3900 . ?
N4 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C43 1.3900 . ?
C43 H43 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Au1 C36 176.3(4) . . ?
N2 Fe1 N1 90.4(3) 2_655 . ?
N2 Fe1 N3 92.6(3) 2_655 . ?
N2 Fe1 N5 90.1(3) 2_655 . ?
N2 Fe1 N4 90.1(2) 2_655 . ?
N1 Fe1 N3 88.8(3) . . ?
N1 Fe1 N5 93.0(3) . . ?
N1 Fe1 N4 179.5(2) . . ?
N3 Fe1 N5 176.7(3) . . ?
N3 Fe1 N4 91.3(2) . . ?
N6 Fe1 N2 176.2(2) . 2_655 ?
N6 Fe1 N1 91.5(2) . . ?
N6 Fe1 N3 90.8(3) . . ?
N6 Fe1 N5 86.5(2) . . ?
N6 Fe1 N4 88.1(2) . . ?
N4 Fe1 N5 86.9(2) . . ?
N8 Fe2 N9 89.6(3) . . ?
N10 Fe2 N9 90.1(3) . . ?
N10 Fe2 N8 88.8(3) . . ?
C1 Fe2 N9 92.4(3) . . ?
C1 Fe2 N8 178.0(3) . . ?
C1 Fe2 N10 91.0(3) . . ?
C3 Fe2 N9 175.5(3) . . ?
C3 Fe2 N8 93.6(3) . . ?
C3 Fe2 N10 93.2(4) . . ?
C3 Fe2 C1 84.4(4) . . ?
C2 Fe2 N9 91.6(3) . . ?
C2 Fe2 N8 91.8(3) . . ?
C2 Fe2 N10 178.1(3) . . ?
C2 Fe2 C1 88.3(3) . . ?
C2 Fe2 C3 85.1(3) . . ?
C2 N2 Fe1 173.4(6) . 2_655 ?
N13 N9 Fe2 118.2(5) . . ?
C11 N9 Fe2 135.2(5) . . ?
C11 N9 N13 106.3(6) . . ?
N12 N8 Fe2 116.8(5) . . ?
C14 N8 Fe2 136.2(5) . . ?
C14 N8 N12 106.8(6) . . ?
C1 N1 Fe1 176.9(7) . . ?
C24 N3 Fe1 169.9(7) . . ?
N8 N12 B1 119.1(6) . . ?
C34 N12 N8 108.8(7) . . ?
C34 N12 B1 131.9(8) . . ?
N15 N6 Fe1 118.0(4) . . ?
C9 N6 Fe1 133.6(4) . . ?
C9 N6 N15 108.0 . . ?
N6 N15 C20 119.2(5) . . ?
C4 N15 N6 108.0 . . ?
C4 N15 C20 132.8(5) . . ?
N15 C4 H4 126.0 . . ?
N15 C4 C7 108.0 . . ?
C7 C4 H4 126.0 . . ?
C4 C7 H7 126.0 . . ?
C9 C7 C4 108.0 . . ?
C9 C7 H7 126.0 . . ?
N6 C9 C7 108.0 . . ?
N6 C9 H9 126.0 . . ?
C7 C9 H9 126.0 . . ?
N9 N13 B1 117.0(7) . . ?
C42 N13 N9 110.0(7) . . ?
C42 N13 B1 132.8(8) . . ?
N14 N10 Fe2 117.5(6) . . ?
N14 N10 C32 107.2(7) . . ?
C32 N10 Fe2 135.3(7) . . ?
C26 N5 Fe1 121.0(5) . . ?
C23 N5 Fe1 118.6(6) . . ?
C23 N5 C26 119.0(8) . . ?
N10 N14 B1 118.3(7) . . ?
C10 N14 N10 108.4(10) . . ?
C10 N14 B1 133.2(10) . . ?
N9 C11 C16 123.4(7) . . ?
N9 C11 C30 109.4(7) . . ?
C30 C11 C16 127.2(8) . . ?
N1 C1 Fe2 177.8(8) . . ?
C38 N16 C20 121.1(8) . . ?
N17 N16 C20 124.9(9) . . ?
N17 N16 C38 111.3(9) . . ?
N8 C14 C22 123.6(7) . . ?
N8 C14 C28 109.6(8) . . ?
C28 C14 C22 126.8(8) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C3 Fe2 175.8(9) . . ?
N2 C2 Fe2 179.0(7) . . ?
N15 C20 C26 111.5(7) . . ?
N15 C20 C41 113.0(7) . . ?
N16 C20 N15 105.0(6) . . ?
N16 C20 C26 114.4(7) . . ?
N16 C20 C41 109.3(7) . . ?
C41 C20 C26 103.9(6) . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C24 Au1 173.3(8) . . ?
N5 C26 C20 113.3(7) . . ?
N5 C26 C13 122.3(9) . . ?
C13 C26 C20 124.0(8) . . ?
C14 C28 C44 126.2(9) . . ?
C34 C28 C14 106.0(7) . . ?
C34 C28 C44 127.7(8) . . ?
C11 C30 C42 105.3(8) . . ?
C11 C30 C17 127.0(9) . . ?
C42 C30 C17 127.7(9) . . ?
N10 C32 C40 123.8(9) . . ?
C6 C32 N10 108.5(11) . . ?
C6 C32 C40 127.7(11) . . ?
N12 C34 C28 108.7(7) . . ?
N12 C34 C25 121.7(9) . . ?
C28 C34 C25 129.5(9) . . ?
N11 C36 Au1 173.0(15) . . ?
N16 C38 H38 126.2 . . ?
C31 C38 N16 107.5(12) . . ?
C31 C38 H38 126.2 . . ?
C32 C40 H40A 109.5 . . ?
C32 C40 H40B 109.5 . . ?
C32 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N13 C42 C30 109.0(8) . . ?
N13 C42 C29 124.3(10) . . ?
C30 C42 C29 126.7(10) . . ?
C28 C44 H44A 109.5 . . ?
C28 C44 H44B 109.5 . . ?
C28 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C26 C13 H13 120.1 . . ?
C26 C13 C27 119.8(10) . . ?
C27 C13 H13 120.1 . . ?
N5 C23 H23 119.4 . . ?
N5 C23 C15 121.2(10) . . ?
C15 C23 H23 119.4 . . ?
N12 B1 N13 108.0(8) . . ?
N12 B1 N14 109.1(8) . . ?
N12 B1 H1 110.0 . . ?
N13 B1 H1 110.0 . . ?
N14 B1 N13 109.6(8) . . ?
N14 B1 H1 110.0 . . ?
C32 C6 C10 106.7(10) . . ?
C32 C6 C18 127.7(15) . . ?
C10 C6 C18 125.5(13) . . ?
C34 C25 H25A 109.5 . . ?
C34 C25 H25B 109.5 . . ?
C34 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C15 H15 119.9 . . ?
C23 C15 C27 120.1(10) . . ?
C27 C15 H15 119.9 . . ?
C13 C27 H27 121.5 . . ?
C15 C27 C13 117.0(10) . . ?
C15 C27 H27 121.5 . . ?
N14 C10 C6 109.2(10) . . ?
N14 C10 C33 120.9(14) . . ?
C6 C10 C33 129.9(12) . . ?
N16 N17 C5 103.6(13) . . ?
C42 C29 H29A 109.5 . . ?
C42 C29 H29B 109.5 . . ?
C42 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C17 H17A 109.5 . . ?
C30 C17 H17B 109.5 . . ?
C30 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C38 C31 H31 125.6 . . ?
C38 C31 C5 108.8(12) . . ?
C5 C31 H31 125.6 . . ?
N17 C5 H5 125.7 . . ?
C31 C5 N17 108.7(13) . . ?
C31 C5 H5 125.7 . . ?
C10 C33 H33A 109.5 . . ?
C10 C33 H33B 109.5 . . ?
C10 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C6 C18 H18A 109.5 . . ?
C6 C18 H18B 109.5 . . ?
C6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C35 O1 C19 111(3) . . ?
O1 C35 H35A 110.7 . . ?
O1 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C12 C35 O1 105(3) . . ?
C12 C35 H35A 110.7 . . ?
C12 C35 H35B 110.7 . . ?
C35 C12 H12A 109.5 . . ?
C35 C12 H12B 109.5 . . ?
C35 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C19 C37 H37A 109.5 . . ?
C19 C37 H37B 109.5 . . ?
C19 C37 H37C 109.5 . . ?
O1 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
C37 C19 O1 105(4) . . ?
C37 C19 H19A 110.8 . . ?
C37 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C8 C39 H39 120.0 . . ?
C8 C39 C43 120.0 . . ?
C43 C39 H39 120.0 . . ?
C39 C8 H8 120.0 . . ?
C41 C8 C39 120.0 . . ?
C41 C8 H8 120.0 . . ?
C8 C41 C20 122.4(5) . . ?
C8 C41 N4 120.0 . . ?
N4 C41 C20 117.1(5) . . ?
C41 N4 Fe1 119.4(3) . . ?
C41 N4 C21 120.0 . . ?
C21 N4 Fe1 119.5(3) . . ?
N4 C21 H21 120.0 . . ?
C43 C21 N4 120.0 . . ?
C43 C21 H21 120.0 . . ?
C39 C43 H43 120.0 . . ?
C21 C43 C39 120.0 . . ?
C21 C43 H43 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N6 N15 C4 173.5(5) . . . . ?
Fe1 N6 N15 C20 -5.4(7) . . . . ?
Fe1 N6 C9 C7 -172.1(6) . . . . ?
Fe1 N5 C26 C20 -14.8(10) . . . . ?
Fe1 N5 C26 C13 157.8(8) . . . . ?
Fe1 N5 C23 C15 -160.4(8) . . . . ?
Fe1 N4 C21 C43 167.9(4) . . . . ?
Fe2 N9 N13 C42 172.7(7) . . . . ?
Fe2 N9 N13 B1 -2.1(10) . . . . ?
Fe2 N9 C11 C16 8.8(13) . . . . ?
Fe2 N9 C11 C30 -171.9(7) . . . . ?
Fe2 N8 N12 C34 -174.0(6) . . . . ?
Fe2 N8 N12 B1 0.9(10) . . . . ?
Fe2 N8 C14 C22 -10.3(13) . . . . ?
Fe2 N8 C14 C28 172.3(6) . . . . ?
Fe2 N10 N14 B1 -3.8(10) . . . . ?
Fe2 N10 N14 C10 178.1(7) . . . . ?
Fe2 N10 C32 C40 4.1(15) . . . . ?
Fe2 N10 C32 C6 -177.9(7) . . . . ?
N9 N13 C42 C30 1.6(12) . . . . ?
N9 N13 C42 C29 -178.5(11) . . . . ?
N9 N13 B1 N12 61.0(11) . . . . ?
N9 N13 B1 N14 -57.7(10) . . . . ?
N9 C11 C30 C42 0.0(11) . . . . ?
N9 C11 C30 C17 -179.0(11) . . . . ?
N8 N12 C34 C28 -0.4(11) . . . . ?
N8 N12 C34 C25 178.5(9) . . . . ?
N8 N12 B1 N13 -61.0(11) . . . . ?
N8 N12 B1 N14 58.0(10) . . . . ?
N8 C14 C28 C34 1.3(10) . . . . ?
N8 C14 C28 C44 -179.0(9) . . . . ?
N12 N8 C14 C22 175.8(8) . . . . ?
N12 N8 C14 C28 -1.6(9) . . . . ?
N6 N15 C4 C7 0.0 . . . . ?
N6 N15 C20 N16 -172.8(6) . . . . ?
N6 N15 C20 C26 62.9(8) . . . . ?
N6 N15 C20 C41 -53.8(8) . . . . ?
N15 N6 C9 C7 0.0 . . . . ?
N15 C4 C7 C9 0.0 . . . . ?
N15 C20 C26 N5 -48.8(9) . . . . ?
N15 C20 C26 C13 138.7(10) . . . . ?
N15 C20 C41 C8 -134.8(5) . . . . ?
N15 C20 C41 N4 53.3(8) . . . . ?
C4 N15 C20 N16 8.6(10) . . . . ?
C4 N15 C20 C26 -115.7(7) . . . . ?
C4 N15 C20 C41 127.6(6) . . . . ?
C4 C7 C9 N6 0.0 . . . . ?
C9 N6 N15 C4 0.0 . . . . ?
C9 N6 N15 C20 -178.9(7) . . . . ?
N13 N9 C11 C16 -178.3(8) . . . . ?
N13 N9 C11 C30 1.0(10) . . . . ?
N10 N14 B1 N12 -56.1(9) . . . . ?
N10 N14 B1 N13 61.9(10) . . . . ?
N10 N14 C10 C6 0.4(13) . . . . ?
N10 N14 C10 C33 179.2(11) . . . . ?
N10 C32 C6 C10 0.1(13) . . . . ?
N10 C32 C6 C18 177.2(12) . . . . ?
N5 C26 C13 C27 4.6(17) . . . . ?
N5 C23 C15 C27 -0.2(17) . . . . ?
N14 N10 C32 C40 -177.8(10) . . . . ?
N14 N10 C32 C6 0.2(11) . . . . ?
C11 N9 N13 C42 -1.6(10) . . . . ?
C11 N9 N13 B1 -176.4(8) . . . . ?
C11 C30 C42 N13 -1.0(12) . . . . ?
C11 C30 C42 C29 179.2(12) . . . . ?
N16 C20 C26 N5 -167.7(7) . . . . ?
N16 C20 C26 C13 19.9(13) . . . . ?
N16 C20 C41 C8 -18.3(9) . . . . ?
N16 C20 C41 N4 169.7(6) . . . . ?
N16 C38 C31 C5 1.6(17) . . . . ?
N16 N17 C5 C31 -1.6(18) . . . . ?
C14 N8 N12 C34 1.2(9) . . . . ?
C14 N8 N12 B1 176.1(8) . . . . ?
C14 C28 C34 N12 -0.5(11) . . . . ?
C14 C28 C34 C25 -179.3(11) . . . . ?
C16 C11 C30 C42 179.2(9) . . . . ?
C16 C11 C30 C17 0.3(18) . . . . ?
C20 N15 C4 C7 178.7(8) . . . . ?
C20 N16 C38 C31 -165.2(10) . . . . ?
C20 N16 N17 C5 164.3(11) . . . . ?
C20 C26 C13 C27 176.3(10) . . . . ?
C20 C41 N4 Fe1 4.2(6) . . . . ?
C20 C41 N4 C21 172.1(6) . . . . ?
C22 C14 C28 C34 -176.0(9) . . . . ?
C22 C14 C28 C44 3.8(15) . . . . ?
C26 N5 C23 C15 6.2(14) . . . . ?
C26 C20 C41 C8 104.1(6) . . . . ?
C26 C20 C41 N4 -67.8(7) . . . . ?
C26 C13 C27 C15 1.6(19) . . . . ?
C32 N10 N14 B1 177.7(8) . . . . ?
C32 N10 N14 C10 -0.4(10) . . . . ?
C32 C6 C10 N14 -0.3(14) . . . . ?
C32 C6 C10 C33 -178.9(13) . . . . ?
C34 N12 B1 N13 112.5(10) . . . . ?
C34 N12 B1 N14 -128.4(10) . . . . ?
C38 N16 C20 N15 74.3(11) . . . . ?
C38 N16 C20 C26 -163.2(9) . . . . ?
C38 N16 C20 C41 -47.2(11) . . . . ?
C38 N16 N17 C5 2.6(15) . . . . ?
C38 C31 C5 N17 0(2) . . . . ?
C40 C32 C6 C10 178.0(11) . . . . ?
C40 C32 C6 C18 -5(2) . . . . ?
C42 N13 B1 N12 -112.4(11) . . . . ?
C42 N13 B1 N14 128.9(11) . . . . ?
C44 C28 C34 N12 179.8(9) . . . . ?
C44 C28 C34 C25 1.0(18) . . . . ?
C23 N5 C26 C20 178.9(7) . . . . ?
C23 N5 C26 C13 -8.5(14) . . . . ?
C23 C15 C27 C13 -3.7(19) . . . . ?
B1 N12 C34 C28 -174.5(10) . . . . ?
B1 N12 C34 C25 4.5(17) . . . . ?
B1 N13 C42 C30 175.3(10) . . . . ?
B1 N13 C42 C29 -4.8(19) . . . . ?
B1 N14 C10 C6 -177.2(10) . . . . ?
B1 N14 C10 C33 1.5(19) . . . . ?
C10 N14 B1 N12 121.4(11) . . . . ?
C10 N14 B1 N13 -120.6(11) . . . . ?
N17 N16 C20 N15 -85.7(11) . . . . ?
N17 N16 C20 C26 36.8(13) . . . . ?
N17 N16 C20 C41 152.8(10) . . . . ?
N17 N16 C38 C31 -2.8(15) . . . . ?
C17 C30 C42 N13 178.0(11) . . . . ?
C17 C30 C42 C29 -2(2) . . . . ?
C18 C6 C10 N14 -177.5(12) . . . . ?
C18 C6 C10 C33 4(2) . . . . ?
C35 O1 C19 C37 -169(3) . . . . ?
C19 O1 C35 C12 -170(3) . . . . ?
C39 C8 C41 C20 -171.7(7) . . . . ?
C39 C8 C41 N4 0.0 . . . . ?
C8 C39 C43 C21 0.0 . . . . ?
C8 C41 N4 Fe1 -167.9(4) . . . . ?
C8 C41 N4 C21 0.0 . . . . ?
C41 C20 C26 N5 73.3(8) . . . . ?
C41 C20 C26 C13 -99.2(10) . . . . ?
C41 N4 C21 C43 0.0 . . . . ?
N4 C21 C43 C39 0.0 . . . . ?
C43 C39 C8 C41 0.0 . . . . ?

_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_350K
_audit_block_doi                 10.5517/ccdc.csd.cc280wdl
_database_code_depnum_ccdc_archive 'CCDC 2086219'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.2c00192 2022
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H84 Au2 B2 Fe4 N34'
_chemical_formula_sum            'C80 H84 Au2 B2 Fe4 N34'
_chemical_formula_weight         2160.76
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   29.135(6)
_cell_length_b                   15.381(3)
_cell_length_c                   21.021(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.402(5)
_cell_angle_gamma                90
_cell_volume                     9164(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7300
_cell_measurement_temperature    349.98
_cell_measurement_theta_max      16.52
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.868
_exptl_absorpt_correction_T_max  0.7440
_exptl_absorpt_correction_T_min  0.1043
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1976 before and 0.1214 after correction.
The Ratio of minimum to maximum transmission is 0.1402.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18263
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        16.541
_diffrn_reflns_theta_max         16.541
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      349.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2067
_reflns_number_total             2466
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.094
_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)+(0.0907P)²+61.4323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C27 \\sim C33 \\sim C13 \\sim N19 \\sim N15: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C34 \\sim N13 \\sim C35 \\sim N9 \\sim C30 \\sim C9 \\sim C10: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
N14 \\sim N10 \\sim C17 \\sim C14 \\sim C15 \\sim C19 \\sim C11: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C32 \\sim N18 \\sim C5 \\sim C36 \\sim C18 \\sim C6: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C34) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C14) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C5) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C32(H32), C13(H13), C23(H23), C6(H6), C27(H27), C29(H29), C16(H16),
 C31(H31), C5(H5), C33(H33), C18(H18), C37(H37), C20(H20)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C8(H8A,H8B,H8C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C35(H35A,
 H35B,H35C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_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
Au1 Au 0.64449(3) 0.43282(5) 0.31780(4) 0.0881(6) Uani 1 1 d . . . . .
Fe2 Fe 0.46191(8) 0.77678(14) 0.40641(11) 0.0542(9) Uani 1 1 d . . . . .
Fe1 Fe 0.61842(8) 0.76538(15) 0.33759(10) 0.0558(8) Uani 1 1 d . . . . .
N12 N 0.3858(8) 0.7589(10) 0.4735(10) 0.055(4) Uani 1 1 d . . . . .
N10 N 0.4520(4) 0.6506(10) 0.4198(8) 0.050(4) Uani 1 1 d . U . . .
N17 N 0.6157(13) 0.9117(11) 0.3308(10) 0.066(5) Uani 1 1 d . . . . .
N8 N 0.3979(6) 0.8012(14) 0.4243(11) 0.054(4) Uani 1 1 d . . . . .
N13 N 0.4664(6) 0.7522(10) 0.5442(9) 0.062(4) Uani 1 1 d . U . . .
N9 N 0.4891(6) 0.7905(10) 0.5016(7) 0.059(4) Uani 1 1 d . U . . .
N15 N 0.7087(6) 0.8601(11) 0.3342(8) 0.064(4) Uani 1 1 d . U . . .
N18 N 0.6668(6) 0.7967(12) 0.4361(7) 0.064(4) Uani 1 1 d . U . . .
N2 N 0.5598(6) 0.7540(9) 0.3749(7) 0.064(5) Uani 1 1 d . . . . .
N1 N 0.4183(5) 0.7598(8) 0.2614(8) 0.066(5) Uani 1 1 d . . . . .
N14 N 0.4360(5) 0.6274(12) 0.4748(8) 0.069(4) Uani 1 1 d . U . . .
N4 N 0.6329(5) 0.6297(12) 0.3430(7) 0.072(5) Uani 1 1 d . . . . .
N19 N 0.6827(5) 0.7868(11) 0.3130(8) 0.069(4) Uani 1 1 d . U . . .
C4 C 0.3256(9) 0.8415(18) 0.4309(16) 0.078(6) Uani 1 1 d . . . . .
C7 C 0.3618(12) 0.8516(13) 0.3973(10) 0.059(5) Uani 1 1 d . . . . .
N16 N 0.7330(9) 0.9847(15) 0.3984(11) 0.081(5) Uani 1 1 d . . . . .
C9 C 0.5266(9) 0.8280(12) 0.5379(11) 0.065(5) Uani 1 1 d . U . . .
C2 C 0.5225(7) 0.7604(10) 0.3887(8) 0.055(5) Uani 1 1 d . . . . .
C12 C 0.3419(12) 0.7816(17) 0.4776(12) 0.061(5) Uani 1 1 d . . . . .
C14 C 0.4311(6) 0.5382(15) 0.4754(11) 0.071(5) Uani 1 1 d . U . . .
C3 C 0.4697(6) 0.8969(13) 0.3910(8) 0.055(5) Uani 1 1 d . . . . .
N3 N 0.4738(6) 0.9687(13) 0.3788(9) 0.102(6) Uani 1 1 d . . . . .
C17 C 0.4566(6) 0.5771(15) 0.3879(10) 0.063(5) Uani 1 1 d . U . . .
N5 N 0.7781(12) 0.9698(14) 0.4323(10) 0.104(6) Uani 1 1 d . . . . .
C19 C 0.4436(6) 0.5061(15) 0.4217(12) 0.073(5) Uani 1 1 d . U . . .
C21 C 0.6970(10) 0.9175(15) 0.3863(11) 0.065(5) Uani 1 1 d . . . . .
C1 C 0.4357(7) 0.7650(10) 0.3181(10) 0.065(6) Uani 1 1 d . . . . .
C24 C 0.5729(14) 0.944(2) 0.3140(9) 0.071(6) Uani 1 1 d . . . . .
H24 H 0.549101 0.912350 0.286612 0.085 Uiso 1 1 calc R U . . .
C26 C 0.6491(11) 0.955(2) 0.3691(15) 0.062(5) Uani 1 1 d . . . . .
C28 C 0.6501(6) 0.3094(15) 0.3028(10) 0.074(6) Uani 1 1 d . . . . .
C30 C 0.5304(8) 0.8134(12) 0.6050(11) 0.072(5) Uani 1 1 d . U . . .
C32 C 0.6616(7) 0.7463(13) 0.4840(12) 0.081(6) Uani 1 1 d . U . . .
H32 H 0.640618 0.699885 0.474433 0.097 Uiso 1 1 calc R U . . .
C34 C 0.4922(9) 0.7635(14) 0.6076(12) 0.079(6) Uani 1 1 d . U . . .
C36 C 0.6977(8) 0.8596(14) 0.4462(11) 0.073(6) Uani 1 1 d . U . . .
C38 C 0.5619(7) 0.8839(14) 0.5125(9) 0.093(6) Uani 1 1 d . . . . .
H38A H 0.573962 0.851452 0.480833 0.139 Uiso 1 1 calc R U . . .
H38B H 0.587506 0.899831 0.548233 0.139 Uiso 1 1 calc R U . . .
H38C H 0.546482 0.935423 0.492344 0.139 Uiso 1 1 calc R U . . .
N11 N 0.6581(6) 0.2366(15) 0.2958(9) 0.105(6) Uani 1 1 d . . . . .
B1 B 0.4217(11) 0.6993(18) 0.5177(13) 0.068(7) Uani 1 1 d . . . . .
H1 H 0.409063 0.674713 0.553106 0.081 Uiso 1 1 calc R U . . .
C40 C 0.4745(7) 0.5738(10) 0.3266(10) 0.081(6) Uani 1 1 d . . . . .
H40A H 0.449583 0.589400 0.289896 0.122 Uiso 1 1 calc R U . . .
H40B H 0.485163 0.515937 0.320586 0.122 Uiso 1 1 calc R U . . .
H40C H 0.500270 0.613773 0.330125 0.122 Uiso 1 1 calc R U . . .
C8 C 0.3199(7) 0.7458(13) 0.5272(10) 0.093(6) Uani 1 1 d . . . . .
H8A H 0.310281 0.686968 0.515971 0.140 Uiso 1 1 calc R U . . .
H8B H 0.292745 0.780034 0.529451 0.140 Uiso 1 1 calc R U . . .
H8C H 0.342008 0.746703 0.568841 0.140 Uiso 1 1 calc R U . . .
C22 C 0.3596(6) 0.9139(12) 0.3418(9) 0.077(6) Uani 1 1 d . . . . .
H22A H 0.378430 0.964156 0.357305 0.115 Uiso 1 1 calc R U . . .
H22B H 0.327522 0.931203 0.324546 0.115 Uiso 1 1 calc R U . . .
H22C H 0.371605 0.886075 0.308071 0.115 Uiso 1 1 calc R U . . .
C13 C 0.7461(8) 0.8654(16) 0.3068(11) 0.088(6) Uani 1 1 d . U . . .
H13 H 0.769242 0.908192 0.315405 0.105 Uiso 1 1 calc R U . . .
C23 C 0.6396(12) 1.031(2) 0.3991(11) 0.100(7) Uani 1 1 d . . . . .
H23 H 0.663456 1.058726 0.429684 0.120 Uiso 1 1 calc R U . . .
C6 C 0.6856(8) 0.7586(14) 0.5479(11) 0.094(6) Uani 1 1 d . U . . .
H6 H 0.680125 0.724422 0.581879 0.113 Uiso 1 1 calc R U . . .
C25 C 0.2762(7) 0.8875(15) 0.4154(10) 0.116(8) Uani 1 1 d . . . . .
H25A H 0.275395 0.930328 0.448366 0.174 Uiso 1 1 calc R U . . .
H25B H 0.251908 0.845120 0.414906 0.174 Uiso 1 1 calc R U . . .
H25C H 0.270957 0.915287 0.373422 0.174 Uiso 1 1 calc R U . . .
C15 C 0.4171(7) 0.4946(14) 0.5319(11) 0.109(7) Uani 1 1 d . U . . .
H15A H 0.430423 0.525651 0.571463 0.164 Uiso 1 1 calc R U . . .
H15B H 0.428602 0.435848 0.535695 0.164 Uiso 1 1 calc R U . . .
H15C H 0.383333 0.494214 0.524687 0.164 Uiso 1 1 calc R U . . .
C27 C 0.7059(9) 0.7504(16) 0.2705(10) 0.101(7) Uani 1 1 d . U . . .
H27 H 0.696855 0.698936 0.247795 0.121 Uiso 1 1 calc R U . . .
C10 C 0.5692(7) 0.8373(12) 0.6626(9) 0.112(8) Uani 1 1 d . U . . .
H10A H 0.596552 0.854842 0.647806 0.167 Uiso 1 1 calc R U . . .
H10B H 0.576866 0.787907 0.691064 0.167 Uiso 1 1 calc R U . . .
H10C H 0.558956 0.884331 0.685994 0.167 Uiso 1 1 calc R U . . .
C29 C 0.7314(12) 1.063(2) 0.3631(12) 0.103(7) Uani 1 1 d . . . . .
H29 H 0.704670 1.085376 0.335056 0.124 Uiso 1 1 calc R U . . .
C16 C 0.5964(18) 1.0660(14) 0.3841(17) 0.110(8) Uani 1 1 d . . . . .
H16 H 0.588911 1.115949 0.404465 0.132 Uiso 1 1 calc R U . . .
C31 C 0.5630(8) 1.023(3) 0.3361(18) 0.098(7) Uani 1 1 d . . . . .
H31 H 0.533769 1.048307 0.319276 0.117 Uiso 1 1 calc R U . . .
C5 C 0.7252(7) 0.8753(14) 0.5085(12) 0.091(6) Uani 1 1 d . U . . .
H5 H 0.747730 0.919338 0.515632 0.109 Uiso 1 1 calc R U . . .
C33 C 0.7445(9) 0.799(2) 0.2655(11) 0.107(7) Uani 1 1 d . U . . .
H33 H 0.765160 0.788547 0.238653 0.129 Uiso 1 1 calc R U . . .
C18 C 0.7186(8) 0.8256(16) 0.5585(12) 0.109(7) Uani 1 1 d . U . . .
H18 H 0.736362 0.836145 0.600625 0.131 Uiso 1 1 calc R U . . .
C35 C 0.4750(8) 0.7255(14) 0.6645(9) 0.122(8) Uani 1 1 d . U . . .
H35A H 0.444712 0.698772 0.648466 0.183 Uiso 1 1 calc R U . . .
H35B H 0.472191 0.771028 0.694626 0.183 Uiso 1 1 calc R U . . .
H35C H 0.497062 0.682759 0.686320 0.183 Uiso 1 1 calc R U . . .
C11 C 0.4425(8) 0.4100(13) 0.4053(12) 0.121(8) Uani 1 1 d . U . . .
H11A H 0.472856 0.384887 0.423525 0.182 Uiso 1 1 calc R U . . .
H11B H 0.434914 0.402812 0.358678 0.182 Uiso 1 1 calc R U . . .
H11C H 0.419042 0.381600 0.423314 0.182 Uiso 1 1 calc R U . . .
C37 C 0.7733(17) 1.0985(18) 0.3758(18) 0.129(9) Uani 1 1 d . . . . .
H37 H 0.782339 1.151176 0.360672 0.155 Uiso 1 1 calc R U . . .
C20 C 0.8023(10) 1.036(3) 0.4192(16) 0.143(10) Uani 1 1 d . . . . .
H20 H 0.834600 1.043142 0.435813 0.171 Uiso 1 1 calc R U . . .
C39 C 0.6383(6) 0.5572(14) 0.3322(9) 0.057(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C28 1.94(2) . ?
Au1 C39 1.95(2) . ?
Fe2 N10 1.992(15) . ?
Fe2 N8 2.022(16) . ?
Fe2 N9 1.985(15) . ?
Fe2 C2 1.90(2) . ?
Fe2 C3 1.90(2) . ?
Fe2 C1 1.85(2) . ?
Fe1 N17 2.256(17) . ?
Fe1 N18 2.270(16) . ?
Fe1 N2 2.044(18) . ?
Fe1 N1 2.110(18) 2_655 ?
Fe1 N4 2.127(19) . ?
Fe1 N19 2.082(16) . ?
N12 N8 1.334(17) . ?
N12 C12 1.35(2) . ?
N12 B1 1.53(3) . ?
N10 N14 1.390(17) . ?
N10 C17 1.34(2) . ?
N17 C24 1.31(2) . ?
N17 C26 1.29(2) . ?
N8 C7 1.32(2) . ?
N13 N9 1.364(17) . ?
N13 C34 1.38(2) . ?
N13 B1 1.53(3) . ?
N9 C9 1.31(2) . ?
N15 N19 1.372(18) . ?
N15 C21 1.50(2) . ?
N15 C13 1.35(2) . ?
N18 C32 1.31(2) . ?
N18 C36 1.30(2) . ?
N2 C2 1.192(19) . ?
N1 C1 1.184(18) . ?
N14 C14 1.38(2) . ?
N14 B1 1.54(3) . ?
N4 C39 1.157(18) . ?
N19 C27 1.36(2) . ?
C4 C7 1.41(2) . ?
C4 C12 1.35(2) . ?
C4 C25 1.57(3) . ?
C7 C22 1.50(2) . ?
N16 N5 1.36(2) . ?
N16 C21 1.45(2) . ?
N16 C29 1.40(3) . ?
C9 C30 1.41(2) . ?
C9 C38 1.53(3) . ?
C12 C8 1.45(3) . ?
C14 C19 1.36(2) . ?
C14 C15 1.50(3) . ?
C3 N3 1.146(18) . ?
C17 C19 1.40(2) . ?
C17 C40 1.50(3) . ?
N5 C20 1.31(3) . ?
C19 C11 1.52(3) . ?
C21 C26 1.47(2) . ?
C21 C36 1.54(3) . ?
C24 H24 0.9300 . ?
C24 C31 1.35(3) . ?
C26 C23 1.40(3) . ?
C28 N11 1.16(2) . ?
C30 C34 1.37(3) . ?
C30 C10 1.50(3) . ?
C32 H32 0.9300 . ?
C32 C6 1.38(2) . ?
C34 C35 1.52(3) . ?
C36 C5 1.39(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
B1 H1 0.9800 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C13 H13 0.9300 . ?
C13 C33 1.33(3) . ?
C23 H23 0.9300 . ?
C23 C16 1.33(3) . ?
C6 H6 0.9300 . ?
C6 C18 1.39(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C33 1.38(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C37 1.31(3) . ?
C16 H16 0.9300 . ?
C16 C31 1.40(3) . ?
C31 H31 0.9300 . ?
C5 H5 0.9300 . ?
C5 C18 1.35(3) . ?
C33 H33 0.9300 . ?
C18 H18 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C20 1.45(3) . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Au1 C39 179.4(8) . . ?
N10 Fe2 N8 89.1(8) . . ?
N9 Fe2 N10 89.9(7) . . ?
N9 Fe2 N8 87.8(8) . . ?
C2 Fe2 N10 94.1(6) . . ?
C2 Fe2 N8 176.8(8) . . ?
C2 Fe2 N9 92.3(7) . . ?
C3 Fe2 N10 178.0(6) . . ?
C3 Fe2 N8 90.2(8) . . ?
C3 Fe2 N9 91.9(7) . . ?
C3 Fe2 C2 86.7(7) . . ?
C1 Fe2 N10 90.4(7) . . ?
C1 Fe2 N8 91.2(8) . . ?
C1 Fe2 N9 179.0(7) . . ?
C1 Fe2 C2 88.6(7) . . ?
C1 Fe2 C3 87.8(7) . . ?
N17 Fe1 N18 81.4(9) . . ?
N2 Fe1 N17 95.2(8) . . ?
N2 Fe1 N18 93.8(6) . . ?
N2 Fe1 N1 95.5(6) . 2_655 ?
N2 Fe1 N4 93.9(6) . . ?
N2 Fe1 N19 171.2(7) . . ?
N1 Fe1 N17 88.6(8) 2_655 . ?
N1 Fe1 N18 166.9(6) 2_655 . ?
N1 Fe1 N4 93.5(5) 2_655 . ?
N4 Fe1 N17 170.4(9) . . ?
N4 Fe1 N18 94.9(6) . . ?
N19 Fe1 N17 81.2(9) . . ?
N19 Fe1 N18 77.7(7) . . ?
N19 Fe1 N1 92.4(6) . 2_655 ?
N19 Fe1 N4 89.4(6) . . ?
N8 N12 C12 110.4(16) . . ?
N8 N12 B1 120(2) . . ?
C12 N12 B1 130(3) . . ?
N14 N10 Fe2 117.0(13) . . ?
C17 N10 Fe2 135.9(15) . . ?
C17 N10 N14 107.1(15) . . ?
C24 N17 Fe1 114(2) . . ?
C26 N17 Fe1 117(2) . . ?
C26 N17 C24 120.5(18) . . ?
N12 N8 Fe2 118(2) . . ?
C7 N8 Fe2 135(2) . . ?
C7 N8 N12 107.1(15) . . ?
N9 N13 C34 110.0(17) . . ?
N9 N13 B1 119.5(17) . . ?
C34 N13 B1 130(2) . . ?
N13 N9 Fe2 118.4(14) . . ?
C9 N9 Fe2 135.8(16) . . ?
C9 N9 N13 105.9(16) . . ?
N19 N15 C21 121.1(18) . . ?
C13 N15 N19 110.5(17) . . ?
C13 N15 C21 128(2) . . ?
C32 N18 Fe1 114.6(15) . . ?
C36 N18 Fe1 124.4(14) . . ?
C36 N18 C32 121.0(18) . . ?
C2 N2 Fe1 167.3(14) . . ?
C1 N1 Fe1 172.0(14) . 2_655 ?
N10 N14 B1 119.4(17) . . ?
C14 N14 N10 108.6(15) . . ?
C14 N14 B1 131.6(19) . . ?
C39 N4 Fe1 166.0(14) . . ?
N15 N19 Fe1 120.7(14) . . ?
C27 N19 Fe1 135.2(18) . . ?
C27 N19 N15 103.4(17) . . ?
C7 C4 C25 127(3) . . ?
C12 C4 C7 105.2(19) . . ?
C12 C4 C25 128(3) . . ?
N8 C7 C4 109.4(17) . . ?
N8 C7 C22 126(3) . . ?
C4 C7 C22 124(3) . . ?
N5 N16 C21 123(2) . . ?
N5 N16 C29 109.3(18) . . ?
C29 N16 C21 125(3) . . ?
N9 C9 C30 112.0(19) . . ?
N9 C9 C38 126(2) . . ?
C30 C9 C38 122(2) . . ?
N2 C2 Fe2 176.1(15) . . ?
N12 C12 C4 108.0(17) . . ?
N12 C12 C8 122(3) . . ?
C4 C12 C8 130(3) . . ?
N14 C14 C15 120(2) . . ?
C19 C14 N14 107.8(18) . . ?
C19 C14 C15 132(2) . . ?
N3 C3 Fe2 177.0(17) . . ?
N10 C17 C19 109.4(18) . . ?
N10 C17 C40 123.8(19) . . ?
C19 C17 C40 127(2) . . ?
C20 N5 N16 105(2) . . ?
C14 C19 C17 107.2(19) . . ?
C14 C19 C11 123(2) . . ?
C17 C19 C11 130(2) . . ?
N15 C21 C36 107.0(17) . . ?
N16 C21 N15 105.6(18) . . ?
N16 C21 C26 112(2) . . ?
N16 C21 C36 113.3(19) . . ?
C26 C21 N15 114(2) . . ?
C26 C21 C36 104.9(17) . . ?
N1 C1 Fe2 178.1(16) . . ?
N17 C24 H24 119.6 . . ?
N17 C24 C31 121(2) . . ?
C31 C24 H24 119.6 . . ?
N17 C26 C21 119(3) . . ?
N17 C26 C23 120.9(18) . . ?
C23 C26 C21 119(3) . . ?
N11 C28 Au1 173.4(18) . . ?
C9 C30 C10 130(2) . . ?
C34 C30 C9 105(2) . . ?
C34 C30 C10 125(2) . . ?
N18 C32 H32 118.5 . . ?
N18 C32 C6 123(2) . . ?
C6 C32 H32 118.5 . . ?
N13 C34 C35 121(2) . . ?
C30 C34 N13 107(2) . . ?
C30 C34 C35 132(2) . . ?
N18 C36 C21 115(2) . . ?
N18 C36 C5 121(2) . . ?
C5 C36 C21 124(2) . . ?
C9 C38 H38A 109.5 . . ?
C9 C38 H38B 109.5 . . ?
C9 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N12 B1 N14 108.2(18) . . ?
N12 B1 H1 111.6 . . ?
N13 B1 N12 107.8(18) . . ?
N13 B1 N14 105.9(17) . . ?
N13 B1 H1 111.6 . . ?
N14 B1 H1 111.6 . . ?
C17 C40 H40A 109.5 . . ?
C17 C40 H40B 109.5 . . ?
C17 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C8 H8A 109.5 . . ?
C12 C8 H8B 109.5 . . ?
C12 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C22 H22A 109.5 . . ?
C7 C22 H22B 109.5 . . ?
C7 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N15 C13 H13 125.6 . . ?
C33 C13 N15 109(2) . . ?
C33 C13 H13 125.6 . . ?
C26 C23 H23 119.9 . . ?
C16 C23 C26 120(2) . . ?
C16 C23 H23 119.9 . . ?
C32 C6 H6 122.1 . . ?
C32 C6 C18 116(2) . . ?
C18 C6 H6 122.1 . . ?
C4 C25 H25A 109.5 . . ?
C4 C25 H25B 109.5 . . ?
C4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N19 C27 H27 124.4 . . ?
N19 C27 C33 111(2) . . ?
C33 C27 H27 124.4 . . ?
C30 C10 H10A 109.5 . . ?
C30 C10 H10B 109.5 . . ?
C30 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N16 C29 H29 125.2 . . ?
C37 C29 N16 110(2) . . ?
C37 C29 H29 125.2 . . ?
C23 C16 H16 121.9 . . ?
C23 C16 C31 116(2) . . ?
C31 C16 H16 121.9 . . ?
C24 C31 C16 120(2) . . ?
C24 C31 H31 119.8 . . ?
C16 C31 H31 119.8 . . ?
C36 C5 H5 120.7 . . ?
C18 C5 C36 119(2) . . ?
C18 C5 H5 120.7 . . ?
C13 C33 C27 106(2) . . ?
C13 C33 H33 127.1 . . ?
C27 C33 H33 127.1 . . ?
C6 C18 H18 119.6 . . ?
C5 C18 C6 121(2) . . ?
C5 C18 H18 119.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C19 C11 H11A 109.5 . . ?
C19 C11 H11B 109.5 . . ?
C19 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C37 H37 128.3 . . ?
C29 C37 C20 103(3) . . ?
C20 C37 H37 128.3 . . ?
N5 C20 C37 113(2) . . ?
N5 C20 H20 123.7 . . ?
C37 C20 H20 123.7 . . ?
N4 C39 Au1 176.1(17) . . ?

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
Fe2 N10 N14 C14 179.7(10) . . . . ?
Fe2 N10 N14 B1 7(2) . . . . ?
Fe2 N10 C17 C19 -179.5(11) . . . . ?
Fe2 N10 C17 C40 2(3) . . . . ?
Fe2 N8 C7 C4 179.6(11) . . . . ?
Fe2 N8 C7 C22 -3(3) . . . . ?
Fe2 N9 C9 C30 -176.5(12) . . . . ?
Fe2 N9 C9 C38 5(3) . . . . ?
Fe1 N17 C24 C31 148.6(17) . . . . ?
Fe1 N17 C26 C21 34(2) . . . . ?
Fe1 N17 C26 C23 -140.4(16) . . . . ?
Fe1 N18 C32 C6 -175.8(14) . . . . ?
Fe1 N18 C36 C21 4(2) . . . . ?
Fe1 N18 C36 C5 178.5(12) . . . . ?
Fe1 N19 C27 C33 169.5(14) . . . . ?
N12 N8 C7 C4 0.5(17) . . . . ?
N12 N8 C7 C22 177.5(15) . . . . ?
N10 N14 C14 C19 -0.1(18) . . . . ?
N10 N14 C14 C15 176.2(14) . . . . ?
N10 N14 B1 N12 53(2) . . . . ?
N10 N14 B1 N13 -62(2) . . . . ?
N10 C17 C19 C14 0(2) . . . . ?
N10 C17 C19 C11 179.6(17) . . . . ?
N17 C24 C31 C16 -9(3) . . . . ?
N17 C26 C23 C16 -6(3) . . . . ?
N8 N12 C12 C4 -1.4(19) . . . . ?
N8 N12 C12 C8 -179.6(15) . . . . ?
N8 N12 B1 N13 54(2) . . . . ?
N8 N12 B1 N14 -60(2) . . . . ?
N13 N9 C9 C30 1.7(18) . . . . ?
N13 N9 C9 C38 -176.3(15) . . . . ?
N9 N13 C34 C30 3.1(19) . . . . ?
N9 N13 C34 C35 -178.9(15) . . . . ?
N9 N13 B1 N12 -58(2) . . . . ?
N9 N13 B1 N14 58(2) . . . . ?
N9 C9 C30 C34 0(2) . . . . ?
N9 C9 C30 C10 174.3(16) . . . . ?
N15 N19 C27 C33 0(2) . . . . ?
N15 C21 C26 N17 30(2) . . . . ?
N15 C21 C26 C23 -155.9(18) . . . . ?
N15 C21 C36 N18 -62(2) . . . . ?
N15 C21 C36 C5 124(2) . . . . ?
N15 C13 C33 C27 -3(2) . . . . ?
N18 C32 C6 C18 -4(3) . . . . ?
N18 C36 C5 C18 -1(3) . . . . ?
N14 N10 C17 C19 0.2(17) . . . . ?
N14 N10 C17 C40 -178.1(15) . . . . ?
N14 C14 C19 C17 0(2) . . . . ?
N14 C14 C19 C11 -179.7(16) . . . . ?
N19 N15 C21 N16 176.9(16) . . . . ?
N19 N15 C21 C26 -60(2) . . . . ?
N19 N15 C21 C36 56(2) . . . . ?
N19 N15 C13 C33 3(2) . . . . ?
N19 C27 C33 C13 2(3) . . . . ?
C7 C4 C12 N12 1.6(19) . . . . ?
C7 C4 C12 C8 179.6(17) . . . . ?
N16 N5 C20 C37 0(3) . . . . ?
N16 C21 C26 N17 149.9(17) . . . . ?
N16 C21 C26 C23 -36(2) . . . . ?
N16 C21 C36 N18 -177.8(17) . . . . ?
N16 C21 C36 C5 8(3) . . . . ?
N16 C29 C37 C20 3(3) . . . . ?
C9 C30 C34 N13 -1.9(19) . . . . ?
C9 C30 C34 C35 -179.6(18) . . . . ?
C12 N12 N8 Fe2 -178.8(10) . . . . ?
C12 N12 N8 C7 0.5(17) . . . . ?
C12 N12 B1 N13 -121.6(18) . . . . ?
C12 N12 B1 N14 124.3(18) . . . . ?
C12 C4 C7 N8 -1.3(19) . . . . ?
C12 C4 C7 C22 -178.4(16) . . . . ?
C14 N14 B1 N12 -118(2) . . . . ?
C14 N14 B1 N13 126.5(19) . . . . ?
C17 N10 N14 C14 -0.1(16) . . . . ?
C17 N10 N14 B1 -173.1(17) . . . . ?
N5 N16 C21 N15 -74(2) . . . . ?
N5 N16 C21 C26 160.8(19) . . . . ?
N5 N16 C21 C36 42(3) . . . . ?
N5 N16 C29 C37 -3(3) . . . . ?
C21 N15 N19 Fe1 13(2) . . . . ?
C21 N15 N19 C27 -175.8(16) . . . . ?
C21 N15 C13 C33 176.6(19) . . . . ?
C21 N16 N5 C20 164(2) . . . . ?
C21 N16 C29 C37 -165(2) . . . . ?
C21 C26 C23 C16 180.0(19) . . . . ?
C21 C36 C5 C18 172(2) . . . . ?
C24 N17 C26 C21 -179.0(16) . . . . ?
C24 N17 C26 C23 7(3) . . . . ?
C26 N17 C24 C31 0(3) . . . . ?
C26 C21 C36 N18 60(3) . . . . ?
C26 C21 C36 C5 -114(2) . . . . ?
C26 C23 C16 C31 -2(3) . . . . ?
C32 N18 C36 C21 -175.4(17) . . . . ?
C32 N18 C36 C5 -1(3) . . . . ?
C32 C6 C18 C5 1(3) . . . . ?
C34 N13 N9 Fe2 175.7(10) . . . . ?
C34 N13 N9 C9 -2.9(17) . . . . ?
C34 N13 B1 N12 128.8(18) . . . . ?
C34 N13 B1 N14 -115.6(18) . . . . ?
C36 N18 C32 C6 4(3) . . . . ?
C36 C21 C26 N17 -87(2) . . . . ?
C36 C21 C26 C23 87(2) . . . . ?
C36 C5 C18 C6 1(3) . . . . ?
C38 C9 C30 C34 178.2(16) . . . . ?
C38 C9 C30 C10 -8(3) . . . . ?
B1 N12 N8 Fe2 4.7(19) . . . . ?
B1 N12 N8 C7 -176.0(16) . . . . ?
B1 N12 C12 C4 174.7(19) . . . . ?
B1 N12 C12 C8 -4(3) . . . . ?
B1 N13 N9 Fe2 1(2) . . . . ?
B1 N13 N9 C9 -177.6(16) . . . . ?
B1 N13 C34 C30 177.0(18) . . . . ?
B1 N13 C34 C35 -5(3) . . . . ?
B1 N14 C14 C19 172(2) . . . . ?
B1 N14 C14 C15 -12(3) . . . . ?
C40 C17 C19 C14 178.0(17) . . . . ?
C40 C17 C19 C11 -2(3) . . . . ?
C13 N15 N19 Fe1 -173.2(11) . . . . ?
C13 N15 N19 C27 -1.5(18) . . . . ?
C13 N15 C21 N16 4(3) . . . . ?
C13 N15 C21 C26 127.1(19) . . . . ?
C13 N15 C21 C36 -117(2) . . . . ?
C23 C16 C31 C24 9(3) . . . . ?
C25 C4 C7 N8 -179.2(17) . . . . ?
C25 C4 C7 C22 4(3) . . . . ?
C25 C4 C12 N12 179.5(17) . . . . ?
C25 C4 C12 C8 -2(3) . . . . ?
C15 C14 C19 C17 -175.4(18) . . . . ?
C15 C14 C19 C11 5(3) . . . . ?
C10 C30 C34 N13 -176.4(15) . . . . ?
C10 C30 C34 C35 6(3) . . . . ?
C29 N16 N5 C20 1(2) . . . . ?
C29 N16 C21 N15 86(2) . . . . ?
C29 N16 C21 C26 -39(3) . . . . ?
C29 N16 C21 C36 -157.1(19) . . . . ?
C29 C37 C20 N5 -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_350K                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550. Calculated sin(theta_max)/wavelength = 0.4006 
RESPONSE: This level A Alert is due to the relatively high collection temperature 
(350 K) for this dataset. As the thermal vibration of the atoms in the crystal 
lattice intensifies at high temperatures,
the diffraction ability of the crystal decreases upon increasing temperatures, 
which leads to all the level A and B Alerts in this dataset 
(and also some disorders in the structure). 
These problems disappear in the datasets measured at 300 and 100 K.
;
# start Validation Reply Form
_vrf_PLAT023_350K                
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.40 Ang-1 
RESPONSE: The resaon is the same with the explanation to THETM01.
;
# start Validation Reply Form
_vrf_PLAT088_350K                
;
PROBLEM: Poor Data / Parameter Ratio .................... 4.41 Note.
RESPONSE: The resaon is the same with the explanation to THETM01.
;
# 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_350k
_audit_block_doi                 10.5517/ccdc.csd.cc280w9h
_database_code_depnum_ccdc_archive 'CCDC 2086216'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.2c00192 2022
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-05-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H84 Au2 B2 Fe4 N34, 2(C4 H10 O)'
_chemical_formula_sum            'C88 H104 Au2 B2 Fe4 N34 O2'
_chemical_formula_weight         2309.00
_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'
B B 0.0013 0.0007 '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                   31.164(7)
_cell_length_b                   16.380(4)
_cell_length_c                   20.260(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.780(8)
_cell_angle_gamma                90
_cell_volume                     10086(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8710
_cell_measurement_temperature    350.02
_cell_measurement_theta_max      24.59
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.521
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5174
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.6943.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            55865
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.523
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      350.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.967
_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                5407
_reflns_number_total             9111
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.022
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.006
_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)+(0.0613P)²+20.5257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C41 = O1-C43
 1.48 with sigma of 0.02
 C41-C8 = C43-C21
 1.45 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 B1(H1)
3.b Secondary CH2 refined with riding coordinates:
 C41(H41a,H41b), C43(H43a,H43b)
3.c Aromatic/amide H refined with riding coordinates:
 C30(H30), C36(H36), C38(H38), C40(H40), C12(H12), C23(H23), C25(H25),
 C29(H29), C15(H15), C33(H33), C17(H17), C35(H35), C37(H37), C19(H19)
3.d Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C16(H16a,H16b,H16c), C42(H42a,H42b,H42c), C44(H44a,H44b,
 H44c), C9(H9a,H9b,H9c), C31(H31a,H31b,H31c), C5(H5a,H5b,H5c), C11(H11a,H11b,
 H11c), C39(H39a,H39b,H39c), C8(H8a,H8b,H8c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   geom
_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
Au1 Au 0.62660(2) 0.53423(2) 0.30432(2) 0.08781(16) Uani 1 1 d . . . . .
Fe1 Fe 0.60613(2) 0.23561(5) 0.35575(4) 0.0460(2) Uani 1 1 d . . . . .
Fe2 Fe 0.45307(3) 0.21540(5) 0.39732(4) 0.0485(2) Uani 1 1 d . . . . .
N2 N 0.54567(17) 0.2350(3) 0.3737(2) 0.0532(12) Uani 1 1 d . . . . .
N1 N 0.41755(15) 0.2256(3) 0.2435(3) 0.0552(12) Uani 1 1 d . . . . .
N9 N 0.47599(16) 0.2033(3) 0.4970(2) 0.0566(13) Uani 1 1 d . . . . .
N10 N 0.44666(16) 0.3358(3) 0.4089(2) 0.0558(13) Uani 1 1 d . . . . .
N13 N 0.45427(18) 0.2455(3) 0.5382(2) 0.0657(14) Uani 1 1 d . . . . .
N4 N 0.63254(17) 0.2415(3) 0.4578(3) 0.0580(13) Uani 1 1 d . . . . .
N8 N 0.39225(17) 0.1982(4) 0.4118(3) 0.0677(15) Uani 1 1 d . . . . .
N6 N 0.66856(18) 0.2254(3) 0.3464(3) 0.0642(14) Uani 1 1 d . . . . .
N3 N 0.60779(17) 0.3583(4) 0.3459(3) 0.0653(15) Uani 1 1 d . . . . .
N14 N 0.42939(18) 0.3616(4) 0.4621(3) 0.0668(15) Uani 1 1 d . . . . .
N5 N 0.61061(17) 0.1074(3) 0.3707(3) 0.0606(13) Uani 1 1 d . . . . .
N15 N 0.69621(17) 0.1732(4) 0.3874(3) 0.0665(14) Uani 1 1 d . . . . .
N12 N 0.38057(19) 0.2430(4) 0.4623(3) 0.0740(16) Uani 1 1 d . . . . .
C4 C 0.4598(2) 0.4040(4) 0.3805(3) 0.0573(16) Uani 1 1 d . . . . .
C7 C 0.66433(19) 0.1917(4) 0.4889(3) 0.0524(15) Uani 1 1 d . . . . .
C1 C 0.43111(17) 0.2234(4) 0.3016(3) 0.0480(14) Uani 1 1 d . . . . .
C10 C 0.5110(2) 0.1680(4) 0.5380(3) 0.0574(15) Uani 1 1 d . . . . .
C2 C 0.5106(2) 0.2285(4) 0.3824(3) 0.0476(14) Uani 1 1 d . . . . .
N16 N 0.72091(18) 0.0921(4) 0.4837(3) 0.0791(17) Uani 1 1 d . . . . .
C13 C 0.4795(2) 0.4021(4) 0.3207(3) 0.0651(17) Uani 1 1 d . . . . .
H13A H 0.510762 0.409552 0.334704 0.098 Uiso 1 1 calc R U . . .
H13B H 0.467159 0.445162 0.290198 0.098 Uiso 1 1 calc R U . . .
H13C H 0.473416 0.350442 0.298227 0.098 Uiso 1 1 calc R U . . .
N7 N 0.4666(2) 0.0362(4) 0.3654(4) 0.098(2) Uani 1 1 d . . . . .
C3 C 0.4608(2) 0.1027(5) 0.3797(3) 0.0648(17) Uani 1 1 d . . . . .
C16 C 0.5419(2) 0.1133(4) 0.5130(3) 0.0700(19) Uani 1 1 d . . . . .
H16A H 0.525551 0.071424 0.485097 0.105 Uiso 1 1 calc R U . . .
H16B H 0.561702 0.088737 0.550788 0.105 Uiso 1 1 calc R U . . .
H16C H 0.558326 0.144419 0.486910 0.105 Uiso 1 1 calc R U . . .
C18 C 0.68180(19) 0.1329(4) 0.4448(3) 0.0586(16) Uani 1 1 d . . . . .
C20 C 0.4760(3) 0.2379(4) 0.6029(3) 0.0697(19) Uani 1 1 d . . . . .
C22 C 0.6430(2) 0.0743(4) 0.4184(4) 0.0653(17) Uani 1 1 d . . . . .
C24 C 0.6135(2) 0.4236(5) 0.3320(3) 0.0705(19) Uani 1 1 d . . . . .
C26 C 0.5119(3) 0.1891(5) 0.6041(3) 0.0718(19) Uani 1 1 d . . . . .
C28 C 0.4510(3) 0.4723(4) 0.4156(4) 0.078(2) Uani 1 1 d . . . . .
C30 C 0.6155(2) 0.2875(5) 0.4999(4) 0.0725(19) Uani 1 1 d . . . . .
H30 H 0.593759 0.325359 0.482411 0.087 Uiso 1 1 calc R U . . .
C32 C 0.3570(2) 0.1534(6) 0.3811(4) 0.083(2) Uani 1 1 d . . . . .
C34 C 0.4314(3) 0.4428(5) 0.4664(4) 0.082(2) Uani 1 1 d . . . . .
C36 C 0.7534(2) 0.1361(5) 0.5213(4) 0.081(2) Uani 1 1 d . . . . .
H36 H 0.751834 0.190466 0.533643 0.097 Uiso 1 1 calc R U . . .
C38 C 0.5752(2) 0.0618(5) 0.3455(4) 0.076(2) Uani 1 1 d . . . . .
H38 H 0.553799 0.082883 0.310176 0.091 Uiso 1 1 calc R U . . .
C40 C 0.7349(2) 0.1620(5) 0.3679(4) 0.087(2) Uani 1 1 d . . . . .
H40 H 0.757917 0.128166 0.388692 0.104 Uiso 1 1 calc R U . . .
C42 C 0.3568(3) 0.0948(6) 0.3254(5) 0.101(3) Uani 1 1 d . . . . .
H42A H 0.379380 0.109475 0.302134 0.151 Uiso 1 1 calc R U . . .
H42B H 0.328676 0.096292 0.294281 0.151 Uiso 1 1 calc R U . . .
H42C H 0.362231 0.040783 0.343640 0.151 Uiso 1 1 calc R U . . .
C44 C 0.5469(3) 0.1637(5) 0.6656(3) 0.097(3) Uani 1 1 d . . . . .
H44A H 0.562221 0.116538 0.654658 0.145 Uiso 1 1 calc R U . . .
H44B H 0.533131 0.150857 0.702320 0.145 Uiso 1 1 calc R U . . .
H44C H 0.567354 0.207677 0.678732 0.145 Uiso 1 1 calc R U . . .
C12 C 0.6384(2) -0.0011(5) 0.4480(5) 0.096(3) Uani 1 1 d . . . . .
H12 H 0.659980 -0.021128 0.483655 0.115 Uiso 1 1 calc R U . . .
B1 B 0.4145(3) 0.2969(6) 0.5063(4) 0.076(3) Uani 1 1 d . . . . .
H1 H 0.402111 0.322816 0.541569 0.091 Uiso 1 1 calc R U . . .
C23 C 0.6745(3) 0.1878(6) 0.5581(4) 0.097(3) Uani 1 1 d . . . . .
H23 H 0.696142 0.151321 0.578894 0.117 Uiso 1 1 calc R U . . .
C6 C 0.3224(3) 0.1687(7) 0.4116(5) 0.102(3) Uani 1 1 d . . . . .
C25 C 0.5690(3) -0.0143(5) 0.3694(5) 0.097(3) Uani 1 1 d . . . . .
H25 H 0.544113 -0.044619 0.350307 0.116 Uiso 1 1 calc R U . . .
C14 C 0.3380(3) 0.2234(7) 0.4611(5) 0.104(3) Uani 1 1 d . . . . .
C27 C 0.6438(4) 0.6409(7) 0.2738(6) 0.123(3) Uani 1 1 d . . . . .
C9 C 0.4609(4) 0.2774(6) 0.6606(4) 0.117(3) Uani 1 1 d . . . . .
H9A H 0.457081 0.334916 0.652128 0.175 Uiso 1 1 calc R U . . .
H9B H 0.482572 0.268905 0.701751 0.175 Uiso 1 1 calc R U . . .
H9C H 0.433477 0.253734 0.664726 0.175 Uiso 1 1 calc R U . . .
C29 C 0.6000(3) -0.0451(5) 0.4219(7) 0.119(4) Uani 1 1 d . . . . .
H29 H 0.595605 -0.095581 0.440335 0.143 Uiso 1 1 calc R U . . .
C15 C 0.6872(3) 0.2541(6) 0.2983(4) 0.100(3) Uani 1 1 d . . . . .
H15 H 0.674586 0.291661 0.265222 0.120 Uiso 1 1 calc R U . . .
C31 C 0.4596(3) 0.5596(5) 0.3997(5) 0.111(3) Uani 1 1 d . . . . .
H31A H 0.480231 0.561346 0.370833 0.167 Uiso 1 1 calc R U . . .
H31B H 0.471550 0.588373 0.440957 0.167 Uiso 1 1 calc R U . . .
H31C H 0.432542 0.584889 0.377134 0.167 Uiso 1 1 calc R U . . .
C5 C 0.4165(4) 0.4924(6) 0.5194(5) 0.132(4) Uani 1 1 d . . . . .
H5A H 0.387643 0.513865 0.501139 0.199 Uiso 1 1 calc R U . . .
H5B H 0.436654 0.536670 0.533375 0.199 Uiso 1 1 calc R U . . .
H5C H 0.415636 0.458442 0.557739 0.199 Uiso 1 1 calc R U . . .
C33 C 0.7336(4) 0.2148(8) 0.3060(6) 0.159(6) Uani 1 1 d . . . . .
H33 H 0.754459 0.221737 0.280014 0.190 Uiso 1 1 calc R U . . .
N17 N 0.7338(3) 0.0159(6) 0.4688(6) 0.148(4) Uani 1 1 d . . . . .
C17 C 0.7873(3) 0.0894(9) 0.5372(6) 0.133(4) Uani 1 1 d . . . . .
H17 H 0.814129 0.103878 0.564953 0.159 Uiso 1 1 calc R U . . .
C35 C 0.6290(5) 0.2799(8) 0.5654(6) 0.128(4) Uani 1 1 d . . . . .
H35 H 0.616643 0.316121 0.591217 0.153 Uiso 1 1 calc R U . . .
C11 C 0.3147(3) 0.2622(9) 0.5139(6) 0.164(5) Uani 1 1 d . . . . .
H11A H 0.335476 0.294135 0.545567 0.246 Uiso 1 1 calc R U . . .
H11B H 0.303117 0.219702 0.537675 0.246 Uiso 1 1 calc R U . . .
H11C H 0.291067 0.296548 0.491141 0.246 Uiso 1 1 calc R U . . .
C37 C 0.7774(3) 0.0144(8) 0.5068(8) 0.152(5) Uani 1 1 d . . . . .
H37 H 0.796467 -0.029888 0.510690 0.182 Uiso 1 1 calc R U . . .
C19 C 0.6552(5) 0.2327(11) 0.5968(8) 0.160(5) Uani 1 1 d . . . . .
H19 H 0.661302 0.228370 0.643713 0.192 Uiso 1 1 calc R U . . .
C39 C 0.2760(3) 0.1370(9) 0.3922(6) 0.167(5) Uani 1 1 d . . . . .
H39A H 0.264840 0.144306 0.344474 0.250 Uiso 1 1 calc R U . . .
H39B H 0.257860 0.166400 0.416655 0.250 Uiso 1 1 calc R U . . .
H39C H 0.275698 0.079950 0.403075 0.250 Uiso 1 1 calc R U . . .
N11 N 0.6532(5) 0.6996(7) 0.2541(6) 0.192(5) Uani 1 1 d . . . . .
O1 O 0.7528(9) -0.0838(14) 0.3244(11) 0.360(10) Uiso 1 1 d D . . . .
C8 C 0.6805(8) -0.1019(16) 0.3012(13) 0.316(12) Uiso 1 1 d D . . . .
H8A H 0.654667 -0.120543 0.269605 0.473 Uiso 1 1 calc R U . . .
H8B H 0.673218 -0.055260 0.325183 0.473 Uiso 1 1 calc R U . . .
H8C H 0.691441 -0.144780 0.332716 0.473 Uiso 1 1 calc R U . . .
C41 C 0.7140(10) -0.080(2) 0.2647(15) 0.400(18) Uiso 1 1 d D . . . .
H41A H 0.709629 -0.025068 0.245560 0.480 Uiso 1 1 calc R U . . .
H41B H 0.716293 -0.118613 0.229688 0.480 Uiso 1 1 calc R U . . .
C21 C 0.8289(9) -0.0619(15) 0.3497(14) 0.314(12) Uiso 1 1 d D . . . .
H21A H 0.849831 -0.089544 0.329185 0.471 Uiso 1 1 calc R U . . .
H21B H 0.822324 -0.095239 0.385120 0.471 Uiso 1 1 calc R U . . .
H21C H 0.841059 -0.010844 0.368219 0.471 Uiso 1 1 calc R U . . .
C43 C 0.7891(9) -0.0471(18) 0.2993(16) 0.348(15) Uiso 1 1 d D . . . .
H43A H 0.791161 -0.071637 0.256495 0.418 Uiso 1 1 calc R U . . .
H43B H 0.784391 0.011135 0.292421 0.418 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C24 1.966(9) . ?
Au1 C27 1.966(11) . ?
Fe1 N2 1.997(5) . ?
Fe1 N1 1.990(5) 2_655 ?
Fe1 N4 2.052(5) . ?
Fe1 N6 2.003(5) . ?
Fe1 N3 2.021(7) . ?
Fe1 N5 2.122(5) . ?
Fe2 N9 1.997(5) . ?
Fe2 N10 2.001(5) . ?
Fe2 N8 2.001(5) . ?
Fe2 C1 1.912(6) . ?
Fe2 C2 1.897(6) . ?
Fe2 C3 1.906(9) . ?
N2 C2 1.148(7) . ?
N1 C1 1.160(7) . ?
N9 N13 1.372(7) . ?
N9 C10 1.345(8) . ?
N10 N14 1.374(6) . ?
N10 C4 1.361(8) . ?
N13 C20 1.342(8) . ?
N13 B1 1.518(10) . ?
N4 C7 1.329(8) . ?
N4 C30 1.331(8) . ?
N8 N12 1.372(8) . ?
N8 C32 1.354(9) . ?
N6 N15 1.358(7) . ?
N6 C15 1.327(8) . ?
N3 C24 1.131(9) . ?
N14 C34 1.333(9) . ?
N14 B1 1.525(10) . ?
N5 C22 1.347(8) . ?
N5 C38 1.337(8) . ?
N15 C18 1.491(8) . ?
N15 C40 1.362(8) . ?
N12 B1 1.509(11) . ?
N12 C14 1.361(10) . ?
C4 C13 1.475(8) . ?
C4 C28 1.385(9) . ?
C7 C18 1.496(8) . ?
C7 C23 1.370(10) . ?
C10 C16 1.484(9) . ?
C10 C26 1.377(9) . ?
N16 C18 1.459(8) . ?
N16 C36 1.336(9) . ?
N16 N17 1.365(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N7 C3 1.150(9) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 C22 1.544(9) . ?
C20 C26 1.370(10) . ?
C20 C9 1.501(10) . ?
C22 C12 1.394(10) . ?
C26 C44 1.521(10) . ?
C28 C34 1.395(10) . ?
C28 C31 1.502(11) . ?
C30 H30 0.9300 . ?
C30 C35 1.306(13) . ?
C32 C42 1.480(12) . ?
C32 C6 1.378(11) . ?
C34 C5 1.501(10) . ?
C36 H36 0.9300 . ?
C36 C17 1.285(13) . ?
C38 H38 0.9300 . ?
C38 C25 1.367(11) . ?
C40 H40 0.9300 . ?
C40 C33 1.517(15) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C12 H12 0.9300 . ?
C12 C29 1.397(12) . ?
B1 H1 0.9800 . ?
C23 H23 0.9300 . ?
C23 C19 1.311(16) . ?
C6 C14 1.352(13) . ?
C6 C39 1.505(12) . ?
C25 H25 0.9300 . ?
C25 C29 1.366(13) . ?
C14 C11 1.555(13) . ?
C27 N11 1.106(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C15 C33 1.558(16) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C33 H33 0.9300 . ?
N17 C37 1.406(14) . ?
C17 H17 0.9300 . ?
C17 C37 1.378(16) . ?
C35 H35 0.9300 . ?
C35 C19 1.200(16) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C37 H37 0.9300 . ?
C19 H19 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
O1 C41 1.509(18) . ?
O1 C43 1.470(17) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C41 1.454(17) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C43 1.442(18) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C24 Au1 C27 175.2(4) . . ?
N2 Fe1 N4 90.03(19) . . ?
N2 Fe1 N6 172.9(2) . . ?
N2 Fe1 N3 94.0(2) . . ?
N2 Fe1 N5 90.2(2) . . ?
N1 Fe1 N2 91.73(19) 2_655 . ?
N1 Fe1 N4 177.3(2) 2_655 . ?
N1 Fe1 N6 92.8(2) 2_655 . ?
N1 Fe1 N3 89.7(2) 2_655 . ?
N1 Fe1 N5 93.5(2) 2_655 . ?
N4 Fe1 N5 84.5(2) . . ?
N6 Fe1 N4 85.3(2) . . ?
N6 Fe1 N3 91.6(2) . . ?
N6 Fe1 N5 84.0(2) . . ?
N3 Fe1 N4 92.2(2) . . ?
N3 Fe1 N5 174.7(2) . . ?
N9 Fe2 N10 90.1(2) . . ?
N9 Fe2 N8 88.6(2) . . ?
N8 Fe2 N10 89.9(2) . . ?
C1 Fe2 N9 178.2(2) . . ?
C1 Fe2 N10 91.7(2) . . ?
C1 Fe2 N8 91.2(2) . . ?
C2 Fe2 N9 91.9(2) . . ?
C2 Fe2 N10 91.7(2) . . ?
C2 Fe2 N8 178.2(3) . . ?
C2 Fe2 C1 88.2(2) . . ?
C2 Fe2 C3 85.1(3) . . ?
C3 Fe2 N9 93.5(2) . . ?
C3 Fe2 N10 175.3(2) . . ?
C3 Fe2 N8 93.1(3) . . ?
C3 Fe2 C1 84.7(3) . . ?
C2 N2 Fe1 174.7(5) . . ?
C1 N1 Fe1 177.0(5) . 2_655 ?
N13 N9 Fe2 116.8(4) . . ?
C10 N9 Fe2 136.6(4) . . ?
C10 N9 N13 106.4(5) . . ?
N14 N10 Fe2 117.5(4) . . ?
C4 N10 Fe2 135.4(4) . . ?
C4 N10 N14 106.6(5) . . ?
N9 N13 B1 119.2(5) . . ?
C20 N13 N9 109.6(5) . . ?
C20 N13 B1 131.0(6) . . ?
C7 N4 Fe1 122.6(4) . . ?
C7 N4 C30 113.9(6) . . ?
C30 N4 Fe1 122.9(5) . . ?
N12 N8 Fe2 116.8(4) . . ?
C32 N8 Fe2 135.1(5) . . ?
C32 N8 N12 108.0(6) . . ?
N15 N6 Fe1 119.6(4) . . ?
C15 N6 Fe1 129.2(6) . . ?
C15 N6 N15 110.5(6) . . ?
C24 N3 Fe1 167.0(6) . . ?
N10 N14 B1 118.0(6) . . ?
C34 N14 N10 109.7(5) . . ?
C34 N14 B1 132.2(6) . . ?
C22 N5 Fe1 121.1(4) . . ?
C38 N5 Fe1 118.4(5) . . ?
C38 N5 C22 118.3(6) . . ?
N6 N15 C18 119.7(5) . . ?
N6 N15 C40 113.0(6) . . ?
C40 N15 C18 127.3(6) . . ?
N8 N12 B1 119.1(5) . . ?
C14 N12 N8 106.2(7) . . ?
C14 N12 B1 134.6(7) . . ?
N10 C4 C13 123.3(6) . . ?
N10 C4 C28 109.6(5) . . ?
C28 C4 C13 127.1(6) . . ?
N4 C7 C18 116.4(5) . . ?
N4 C7 C23 119.5(6) . . ?
C23 C7 C18 123.3(7) . . ?
N1 C1 Fe2 177.8(5) . . ?
N9 C10 C16 123.2(5) . . ?
N9 C10 C26 109.5(6) . . ?
C26 C10 C16 127.3(6) . . ?
N2 C2 Fe2 178.8(5) . . ?
C36 N16 C18 119.9(7) . . ?
C36 N16 N17 113.3(7) . . ?
N17 N16 C18 123.4(7) . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N7 C3 Fe2 175.5(7) . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N15 C18 C7 113.1(5) . . ?
N15 C18 C22 110.7(5) . . ?
C7 C18 C22 104.3(5) . . ?
N16 C18 N15 105.3(5) . . ?
N16 C18 C7 110.1(6) . . ?
N16 C18 C22 113.5(6) . . ?
N13 C20 C26 107.9(6) . . ?
N13 C20 C9 122.8(7) . . ?
C26 C20 C9 129.3(7) . . ?
N5 C22 C18 113.8(6) . . ?
N5 C22 C12 122.3(6) . . ?
C12 C22 C18 123.2(6) . . ?
N3 C24 Au1 175.9(7) . . ?
C10 C26 C44 125.9(7) . . ?
C20 C26 C10 106.6(6) . . ?
C20 C26 C44 127.4(6) . . ?
C4 C28 C34 105.5(6) . . ?
C4 C28 C31 126.5(7) . . ?
C34 C28 C31 128.0(7) . . ?
N4 C30 H30 119.6 . . ?
C35 C30 N4 120.8(9) . . ?
C35 C30 H30 119.6 . . ?
N8 C32 C42 124.5(7) . . ?
N8 C32 C6 109.4(9) . . ?
C6 C32 C42 126.1(8) . . ?
N14 C34 C28 108.7(6) . . ?
N14 C34 C5 124.7(7) . . ?
C28 C34 C5 126.6(8) . . ?
N16 C36 H36 126.3 . . ?
C17 C36 N16 107.4(9) . . ?
C17 C36 H36 126.3 . . ?
N5 C38 H38 118.5 . . ?
N5 C38 C25 122.9(7) . . ?
C25 C38 H38 118.5 . . ?
N15 C40 H40 126.3 . . ?
N15 C40 C33 107.4(8) . . ?
C33 C40 H40 126.3 . . ?
C32 C42 H42A 109.5 . . ?
C32 C42 H42B 109.5 . . ?
C32 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C26 C44 H44A 109.5 . . ?
C26 C44 H44B 109.5 . . ?
C26 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C22 C12 H12 121.5 . . ?
C22 C12 C29 117.0(8) . . ?
C29 C12 H12 121.5 . . ?
N13 B1 N14 108.0(6) . . ?
N13 B1 H1 110.3 . . ?
N14 B1 H1 110.3 . . ?
N12 B1 N13 109.0(7) . . ?
N12 B1 N14 108.9(6) . . ?
N12 B1 H1 110.3 . . ?
C7 C23 H23 118.2 . . ?
C19 C23 C7 123.6(11) . . ?
C19 C23 H23 118.2 . . ?
C32 C6 C39 128.4(11) . . ?
C14 C6 C32 105.4(7) . . ?
C14 C6 C39 126.1(10) . . ?
C38 C25 H25 120.6 . . ?
C29 C25 C38 118.8(8) . . ?
C29 C25 H25 120.6 . . ?
N12 C14 C11 119.6(11) . . ?
C6 C14 N12 111.0(8) . . ?
C6 C14 C11 129.4(9) . . ?
N11 C27 Au1 177.1(12) . . ?
C20 C9 H9A 109.5 . . ?
C20 C9 H9B 109.5 . . ?
C20 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C29 H29 119.9 . . ?
C25 C29 C12 120.3(8) . . ?
C25 C29 H29 119.9 . . ?
N6 C15 H15 125.5 . . ?
N6 C15 C33 109.1(9) . . ?
C33 C15 H15 125.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C5 H5A 109.5 . . ?
C34 C5 H5B 109.5 . . ?
C34 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C40 C33 C15 100.0(6) . . ?
C40 C33 H33 130.0 . . ?
C15 C33 H33 130.0 . . ?
N16 N17 C37 101.0(10) . . ?
C36 C17 H17 125.4 . . ?
C36 C17 C37 109.2(10) . . ?
C37 C17 H17 125.4 . . ?
C30 C35 H35 115.5 . . ?
C19 C35 C30 128.9(16) . . ?
C19 C35 H35 115.5 . . ?
C14 C11 H11A 109.5 . . ?
C14 C11 H11B 109.5 . . ?
C14 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N17 C37 H37 125.6 . . ?
C17 C37 N17 108.8(9) . . ?
C17 C37 H37 125.6 . . ?
C23 C19 H19 123.5 . . ?
C35 C19 C23 113.1(16) . . ?
C35 C19 H19 123.5 . . ?
C6 C39 H39A 109.5 . . ?
C6 C39 H39B 109.5 . . ?
C6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 O1 C41 104(2) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C41 C8 H8A 109.5 . . ?
C41 C8 H8B 109.5 . . ?
C41 C8 H8C 109.5 . . ?
O1 C41 H41A 112.4 . . ?
O1 C41 H41B 112.4 . . ?
C8 C41 O1 97(2) . . ?
C8 C41 H41A 112.4 . . ?
C8 C41 H41B 112.4 . . ?
H41A C41 H41B 110.0 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C43 C21 H21A 109.5 . . ?
C43 C21 H21B 109.5 . . ?
C43 C21 H21C 109.5 . . ?
O1 C43 H43A 110.3 . . ?
O1 C43 H43B 110.3 . . ?
C21 C43 O1 107(3) . . ?
C21 C43 H43A 110.3 . . ?
C21 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?

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 N4 C7 C18 2.9(7) . . . . ?
Fe1 N4 C7 C23 -167.2(5) . . . . ?
Fe1 N4 C30 C35 169.3(7) . . . . ?
Fe1 N6 N15 C18 -8.4(7) . . . . ?
Fe1 N6 N15 C40 169.3(5) . . . . ?
Fe1 N6 C15 C33 -168.4(5) . . . . ?
Fe1 N5 C22 C18 -16.3(7) . . . . ?
Fe1 N5 C22 C12 154.3(6) . . . . ?
Fe1 N5 C38 C25 -158.1(6) . . . . ?
Fe2 N9 N13 C20 -173.8(4) . . . . ?
Fe2 N9 N13 B1 0.9(8) . . . . ?
Fe2 N9 C10 C16 -9.2(10) . . . . ?
Fe2 N9 C10 C26 172.5(5) . . . . ?
Fe2 N10 N14 C34 174.0(5) . . . . ?
Fe2 N10 N14 B1 -2.7(7) . . . . ?
Fe2 N10 C4 C13 9.5(10) . . . . ?
Fe2 N10 C4 C28 -171.6(5) . . . . ?
Fe2 N8 N12 B1 -4.2(8) . . . . ?
Fe2 N8 N12 C14 177.9(5) . . . . ?
Fe2 N8 C32 C42 5.2(12) . . . . ?
Fe2 N8 C32 C6 -177.1(6) . . . . ?
N9 N13 C20 C26 -1.0(8) . . . . ?
N9 N13 C20 C9 179.6(7) . . . . ?
N9 N13 B1 N14 -60.2(9) . . . . ?
N9 N13 B1 N12 57.9(7) . . . . ?
N9 C10 C26 C20 0.7(8) . . . . ?
N9 C10 C26 C44 -178.2(7) . . . . ?
N10 N14 C34 C28 -0.9(9) . . . . ?
N10 N14 C34 C5 -178.5(8) . . . . ?
N10 N14 B1 N13 61.0(8) . . . . ?
N10 N14 B1 N12 -57.3(8) . . . . ?
N10 C4 C28 C34 -0.6(8) . . . . ?
N10 C4 C28 C31 -178.6(8) . . . . ?
N13 N9 C10 C16 177.0(6) . . . . ?
N13 N9 C10 C26 -1.3(7) . . . . ?
N13 C20 C26 C10 0.2(8) . . . . ?
N13 C20 C26 C44 179.1(7) . . . . ?
N4 C7 C18 N15 53.2(7) . . . . ?
N4 C7 C18 N16 170.7(5) . . . . ?
N4 C7 C18 C22 -67.2(7) . . . . ?
N4 C7 C23 C19 -2.0(14) . . . . ?
N4 C30 C35 C19 -3(2) . . . . ?
N8 N12 B1 N13 -55.8(7) . . . . ?
N8 N12 B1 N14 61.8(8) . . . . ?
N8 N12 C14 C6 -0.4(10) . . . . ?
N8 N12 C14 C11 178.3(8) . . . . ?
N8 C32 C6 C14 -0.1(10) . . . . ?
N8 C32 C6 C39 176.0(10) . . . . ?
N6 N15 C18 C7 -51.2(7) . . . . ?
N6 N15 C18 N16 -171.5(6) . . . . ?
N6 N15 C18 C22 65.4(7) . . . . ?
N6 N15 C40 C33 1.0(8) . . . . ?
N6 C15 C33 C40 -0.9(9) . . . . ?
N14 N10 C4 C13 -178.8(6) . . . . ?
N14 N10 C4 C28 0.1(7) . . . . ?
N5 C22 C12 C29 5.7(13) . . . . ?
N5 C38 C25 C29 0.8(13) . . . . ?
N15 N6 C15 C33 1.6(9) . . . . ?
N15 C18 C22 N5 -48.0(7) . . . . ?
N15 C18 C22 C12 141.5(7) . . . . ?
N15 C40 C33 C15 -0.1(8) . . . . ?
N12 N8 C32 C42 -177.9(7) . . . . ?
N12 N8 C32 C6 -0.2(8) . . . . ?
C4 N10 N14 C34 0.5(7) . . . . ?
C4 N10 N14 B1 -176.2(6) . . . . ?
C4 C28 C34 N14 0.9(9) . . . . ?
C4 C28 C34 C5 178.5(9) . . . . ?
C7 N4 C30 C35 -2.1(11) . . . . ?
C7 C18 C22 N5 73.9(7) . . . . ?
C7 C18 C22 C12 -96.5(8) . . . . ?
C7 C23 C19 C35 -3(2) . . . . ?
C10 N9 N13 C20 1.4(7) . . . . ?
C10 N9 N13 B1 176.1(6) . . . . ?
N16 C18 C22 N5 -166.2(6) . . . . ?
N16 C18 C22 C12 23.3(9) . . . . ?
N16 C36 C17 C37 2.9(13) . . . . ?
N16 N17 C37 C17 -3.2(13) . . . . ?
C13 C4 C28 C34 178.2(7) . . . . ?
C13 C4 C28 C31 0.3(13) . . . . ?
C16 C10 C26 C20 -177.5(7) . . . . ?
C16 C10 C26 C44 3.6(12) . . . . ?
C18 N15 C40 C33 178.5(6) . . . . ?
C18 C7 C23 C19 -171.4(10) . . . . ?
C18 N16 C36 C17 -165.5(8) . . . . ?
C18 N16 N17 C37 164.5(8) . . . . ?
C18 C22 C12 C29 175.4(8) . . . . ?
C20 N13 B1 N14 113.2(7) . . . . ?
C20 N13 B1 N12 -128.6(7) . . . . ?
C22 N5 C38 C25 4.9(11) . . . . ?
C22 C12 C29 C25 0.2(15) . . . . ?
C30 N4 C7 C18 174.3(5) . . . . ?
C30 N4 C7 C23 4.2(9) . . . . ?
C30 C35 C19 C23 5(2) . . . . ?
C32 N8 N12 B1 178.2(6) . . . . ?
C32 N8 N12 C14 0.4(8) . . . . ?
C32 C6 C14 N12 0.3(11) . . . . ?
C32 C6 C14 C11 -178.2(9) . . . . ?
C34 N14 B1 N13 -114.8(8) . . . . ?
C34 N14 B1 N12 126.9(8) . . . . ?
C36 N16 C18 N15 72.8(8) . . . . ?
C36 N16 C18 C7 -49.4(8) . . . . ?
C36 N16 C18 C22 -165.9(6) . . . . ?
C36 N16 N17 C37 5.2(11) . . . . ?
C36 C17 C37 N17 0.2(15) . . . . ?
C38 N5 C22 C18 -178.8(6) . . . . ?
C38 N5 C22 C12 -8.3(10) . . . . ?
C38 C25 C29 C12 -3.4(15) . . . . ?
C40 N15 C18 C7 131.5(7) . . . . ?
C40 N15 C18 N16 11.2(9) . . . . ?
C40 N15 C18 C22 -111.9(7) . . . . ?
C42 C32 C6 C14 177.6(8) . . . . ?
C42 C32 C6 C39 -6.4(16) . . . . ?
B1 N13 C20 C26 -174.9(7) . . . . ?
B1 N13 C20 C9 5.7(12) . . . . ?
B1 N14 C34 C28 175.2(8) . . . . ?
B1 N14 C34 C5 -2.5(14) . . . . ?
B1 N12 C14 C6 -177.7(8) . . . . ?
B1 N12 C14 C11 1.0(14) . . . . ?
C23 C7 C18 N15 -137.2(7) . . . . ?
C23 C7 C18 N16 -19.6(9) . . . . ?
C23 C7 C18 C22 102.5(7) . . . . ?
C14 N12 B1 N13 121.3(8) . . . . ?
C14 N12 B1 N14 -121.1(8) . . . . ?
C9 C20 C26 C10 179.6(8) . . . . ?
C9 C20 C26 C44 -1.5(14) . . . . ?
C15 N6 N15 C18 -179.4(6) . . . . ?
C15 N6 N15 C40 -1.7(8) . . . . ?
C31 C28 C34 N14 178.8(8) . . . . ?
C31 C28 C34 C5 -3.6(15) . . . . ?
N17 N16 C18 N15 -85.2(8) . . . . ?
N17 N16 C18 C7 152.5(7) . . . . ?
N17 N16 C18 C22 36.0(10) . . . . ?
N17 N16 C36 C17 -5.3(11) . . . . ?
C39 C6 C14 N12 -175.9(9) . . . . ?
C39 C6 C14 C11 5.6(18) . . . . ?
C41 O1 C43 C21 -170(2) . . . . ?
C43 O1 C41 C8 -169(2) . . . . ?

_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_100k
_audit_block_doi                 10.5517/ccdc.csd.cc280w7f
_database_code_depnum_ccdc_archive 'CCDC 2086214'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.2c00192 2022
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-05-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H84 Au2 B2 Fe4 N34, 2(C4 H10 O)'
_chemical_formula_sum            'C88 H104 Au2 B2 Fe4 N34 O2'
_chemical_formula_weight         2309.00
_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'
B B 0.0013 0.0007 '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                   30.7214(17)
_cell_length_b                   16.0888(11)
_cell_length_c                   19.9451(10)
_cell_angle_alpha                90
_cell_angle_beta                 102.710(2)
_cell_angle_gamma                90
_cell_volume                     9616.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    101.46
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.693
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5623
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.7542.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            115787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_temperature      101.46
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9533
_reflns_number_total             11062
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.711
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         11062
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.133
_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)+(0.0452P)²+123.5332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N6-N15
 1.42 with sigma of 0.02
 N15-C10 = N6-C12
 1.42 with sigma of 0.02
 C35-C10 = C35-C12
 1.4 with sigma of 0.02
 C35-C12
 1.45 with sigma of 0.02
 N6-C12 = N15-C10
 1.42 with sigma of 0.02
 N15-C10
 1.45 with sigma of 0.02
 N6-C12
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C35 \\sim C10 \\sim N15 \\sim N6 \\sim C12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C16 \\sim C22 \\sim C20 \\sim C44 \\sim N4 \\sim C13: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C35) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: Au1(0.8) Au2(0.2)
5.a Ternary CH refined with riding coordinates:
 B1(H1)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C43(H43A,H43B)
5.c Aromatic/amide H refined with riding coordinates:
 C34(H34), C40(H40), C25(H25), C14(H14), C29(H29), C5(H5), C37(H37), C22(H22),
 C16(H16), C44(H44), C20(H20), C35(H35), C12(H12), C10(H10)
5.d Fitted hexagon refined as free rotating group:
 C22(C16,C13,N4,C44,C20)
5.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C42(H42A,H42B,
 H42C), C24(H24A,H24B,H24C), C6(H6A,H6B,H6C), C33(H33A,H33B,H33C), C18(H18A,
 H18B,H18C), C11(H11A,H11B,H11C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   geom
_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
Au1 Au 0.37507(7) 0.53104(15) 0.19898(11) 0.02282(18) Uani 0.8 1 d . . P A 1
Fe1 Fe 0.39268(2) 0.23167(5) 0.14350(4) 0.01781(18) Uani 1 1 d . . . . .
Fe2 Fe 0.45303(3) 0.21408(5) 0.39682(4) 0.01922(19) Uani 1 1 d . . . . .
N3 N 0.39228(16) 0.3519(3) 0.1554(2) 0.0222(10) Uani 1 1 d . . . . .
N9 N 0.44652(16) 0.3377(3) 0.4088(2) 0.0223(10) Uani 1 1 d . . . . .
N2 N 0.54747(15) 0.2339(3) 0.3725(2) 0.0211(10) Uani 1 1 d . . . . .
N5 N 0.39053(15) 0.1081(3) 0.1298(2) 0.0205(10) Uani 1 1 d . . . . .
N8 N 0.47645(16) 0.2024(3) 0.4980(2) 0.0219(10) Uani 1 1 d . . . . .
N1 N 0.41703(16) 0.2217(3) 0.2411(2) 0.0229(10) Uani 1 1 d . . . . .
N12 N 0.45411(17) 0.2449(4) 0.5401(2) 0.0263(11) Uani 1 1 d . . . . .
N13 N 0.42880(18) 0.3646(4) 0.4627(3) 0.0280(12) Uani 1 1 d . . . . .
N10 N 0.39121(17) 0.1956(4) 0.4106(3) 0.0283(12) Uani 1 1 d . . . . .
N14 N 0.37930(16) 0.2411(4) 0.4621(3) 0.0290(12) Uani 1 1 d . . . . .
N7 N 0.4662(2) 0.0314(4) 0.3632(3) 0.0400(14) Uani 1 1 d . . . . .
N16 N 0.27785(17) 0.0900(4) 0.0180(3) 0.0341(13) Uani 1 1 d . . . . .
C4 C 0.4606(2) 0.4060(4) 0.3813(3) 0.0255(13) Uani 1 1 d . . . . .
C7 C 0.38826(19) 0.4191(4) 0.1698(3) 0.0252(13) Uani 1 1 d . . . . .
C9 C 0.4812(2) 0.4041(4) 0.3203(3) 0.0238(12) Uani 1 1 d . . . . .
H9A H 0.513547 0.397368 0.335503 0.036 Uiso 1 1 calc R U . . .
H9B H 0.474622 0.456224 0.294689 0.036 Uiso 1 1 calc R U . . .
H9C H 0.468849 0.357374 0.290581 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4607(2) 0.0984(4) 0.3787(3) 0.0275(13) Uani 1 1 d . . . . .
C1 C 0.43089(18) 0.2215(4) 0.2993(3) 0.0205(11) Uani 1 1 d . . . . .
C15 C 0.4530(3) 0.4773(5) 0.4176(3) 0.0354(16) Uani 1 1 d . . . . .
C17 C 0.3570(2) 0.0716(4) 0.0833(3) 0.0282(13) Uani 1 1 d . . . . .
C19 C 0.5124(2) 0.1669(4) 0.5386(3) 0.0246(12) Uani 1 1 d . . . . .
C21 C 0.3578(3) 0.6458(6) 0.2308(4) 0.0422(18) Uani 1 1 d . . . . .
N17 N 0.2445(2) 0.1361(5) -0.0237(4) 0.055(2) Uani 1 1 d . . . . .
C23 C 0.5142(2) 0.1891(4) 0.6073(3) 0.0286(14) Uani 1 1 d . . . . .
C2 C 0.51192(19) 0.2285(4) 0.3815(3) 0.0212(12) Uani 1 1 d . . . . .
C26 C 0.5438(2) 0.1100(5) 0.5133(3) 0.0297(14) Uani 1 1 d . . . . .
H26A H 0.563572 0.142672 0.491118 0.044 Uiso 1 1 calc R U . . .
H26B H 0.526708 0.070731 0.480095 0.044 Uiso 1 1 calc R U . . .
H26C H 0.561671 0.079225 0.552202 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4769(2) 0.2378(5) 0.6055(3) 0.0321(15) Uani 1 1 d . . . . .
C30 C 0.5497(3) 0.1653(5) 0.6691(3) 0.0398(17) Uani 1 1 d . . . . .
H30A H 0.570598 0.126341 0.655254 0.060 Uiso 1 1 calc R U . . .
H30B H 0.535729 0.138758 0.703376 0.060 Uiso 1 1 calc R U . . .
H30C H 0.565789 0.215144 0.689042 0.060 Uiso 1 1 calc R U . . .
C32 C 0.4333(3) 0.4468(5) 0.4691(3) 0.0376(16) Uani 1 1 d . . . . .
C34 C 0.4271(2) 0.0609(4) 0.1560(3) 0.0279(13) Uani 1 1 d . . . . .
H34 H 0.450008 0.083713 0.191083 0.033 Uiso 1 1 calc R U . . .
C36 C 0.3556(2) 0.1494(5) 0.3808(3) 0.0308(14) Uani 1 1 d . . . . .
C38 C 0.31727(19) 0.1308(4) 0.0568(3) 0.0277(13) Uani 1 1 d . . . . .
C40 C 0.4322(2) -0.0189(4) 0.1335(4) 0.0370(16) Uani 1 1 d . . . . .
H40 H 0.457826 -0.050554 0.153661 0.044 Uiso 1 1 calc R U . . .
C42 C 0.3556(2) 0.0891(5) 0.3243(4) 0.0406(18) Uani 1 1 d . . . . .
H42A H 0.361804 0.033207 0.343510 0.061 Uiso 1 1 calc R U . . .
H42B H 0.378687 0.104771 0.299613 0.061 Uiso 1 1 calc R U . . .
H42C H 0.326372 0.089639 0.292369 0.061 Uiso 1 1 calc R U . . .
N11 N 0.3467(3) 0.7007(6) 0.2509(5) 0.077(3) Uani 1 1 d . . . . .
C24 C 0.4605(3) 0.2777(6) 0.6631(4) 0.047(2) Uani 1 1 d . . . . .
H24A H 0.476280 0.253849 0.706928 0.071 Uiso 1 1 calc R U . . .
H24B H 0.428418 0.267879 0.656973 0.071 Uiso 1 1 calc R U . . .
H24C H 0.466194 0.337693 0.663086 0.071 Uiso 1 1 calc R U . . .
C6 C 0.4635(3) 0.5648(5) 0.4033(4) 0.054(2) Uani 1 1 d . . . . .
H6A H 0.438099 0.589345 0.370904 0.081 Uiso 1 1 calc R U . . .
H6B H 0.489909 0.566121 0.383285 0.081 Uiso 1 1 calc R U . . .
H6C H 0.469422 0.596611 0.446238 0.081 Uiso 1 1 calc R U . . .
C25 C 0.3612(2) -0.0061(5) 0.0566(5) 0.0441(19) Uani 1 1 d . . . . .
H25 H 0.337888 -0.027978 0.021617 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3996(2) -0.0524(5) 0.0811(5) 0.0454(19) Uani 1 1 d . . . . .
H14 H 0.403426 -0.105577 0.062561 0.054 Uiso 1 1 calc R U . . .
C27 C 0.3208(2) 0.1652(6) 0.4126(4) 0.045(2) Uani 1 1 d . . . . .
C29 C 0.2631(3) 0.0144(5) 0.0359(6) 0.052(2) Uani 1 1 d . . . . .
H29 H 0.279029 -0.026173 0.066300 0.063 Uiso 1 1 calc R U . . .
C31 C 0.3361(2) 0.2206(6) 0.4634(4) 0.044(2) Uani 1 1 d . . . . .
C5 C 0.2091(3) 0.0848(8) -0.0354(6) 0.073(4) Uani 1 1 d . . . . .
H5 H 0.180709 0.097487 -0.063548 0.088 Uiso 1 1 calc R U . . .
B1 B 0.4133(3) 0.2972(5) 0.5078(4) 0.0313(17) Uani 1 1 d . . . . .
H1 H 0.400083 0.323390 0.544297 0.038 Uiso 1 1 calc R U . . .
C33 C 0.2744(3) 0.1288(8) 0.3940(5) 0.065(3) Uani 1 1 d . . . . .
H33A H 0.261213 0.129103 0.434565 0.097 Uiso 1 1 calc R U . . .
H33B H 0.275918 0.071530 0.377962 0.097 Uiso 1 1 calc R U . . .
H33C H 0.255813 0.162108 0.357480 0.097 Uiso 1 1 calc R U . . .
C18 C 0.4177(4) 0.4956(6) 0.5243(4) 0.058(3) Uani 1 1 d . . . . .
H18A H 0.441072 0.534664 0.545902 0.087 Uiso 1 1 calc R U . . .
H18B H 0.411304 0.457305 0.559122 0.087 Uiso 1 1 calc R U . . .
H18C H 0.390552 0.526520 0.503628 0.087 Uiso 1 1 calc R U . . .
O1 O 0.2564(4) 0.4164(8) 0.3242(5) 0.125(4) Uani 1 1 d . . . . .
C11 C 0.3132(3) 0.2599(8) 0.5154(5) 0.069(3) Uani 1 1 d . . . . .
H11A H 0.293027 0.303880 0.493152 0.103 Uiso 1 1 calc R U . . .
H11B H 0.335710 0.283812 0.553035 0.103 Uiso 1 1 calc R U . . .
H11C H 0.296075 0.217546 0.533770 0.103 Uiso 1 1 calc R U . . .
C37 C 0.2200(4) 0.0119(8) -0.0009(8) 0.089(5) Uani 1 1 d . . . . .
H37 H 0.200459 -0.034072 -0.002176 0.107 Uiso 1 1 calc R U . . .
C39 C 0.1762(6) 0.4008(11) 0.2989(10) 0.142(8) Uani 1 1 d . . . . .
H39A H 0.155471 0.369021 0.263906 0.213 Uiso 1 1 calc R U . . .
H39B H 0.161224 0.450713 0.310809 0.213 Uiso 1 1 calc R U . . .
H39C H 0.186014 0.366482 0.340042 0.213 Uiso 1 1 calc R U . . .
C8 C 0.2959(6) 0.4494(12) 0.3062(10) 0.119(6) Uani 1 1 d . . . . .
H8A H 0.297031 0.429374 0.259693 0.143 Uiso 1 1 calc R U . . .
H8B H 0.293509 0.510711 0.304097 0.143 Uiso 1 1 calc R U . . .
C41 C 0.3350(6) 0.4287(15) 0.3502(8) 0.142(8) Uani 1 1 d . . . . .
H41A H 0.360135 0.446438 0.330767 0.213 Uiso 1 1 calc R U . . .
H41B H 0.336241 0.368398 0.357109 0.213 Uiso 1 1 calc R U . . .
H41C H 0.336688 0.456534 0.394448 0.213 Uiso 1 1 calc R U . . .
C22 C 0.3446(2) 0.2339(5) -0.09904(14) 0.108(5) Uani 1 1 d G U . . .
H22 H 0.336837 0.230759 -0.147782 0.129 Uiso 1 1 calc R U . . .
C16 C 0.32297(16) 0.1838(4) -0.05987(19) 0.060(3) Uani 1 1 d G U . . .
H16 H 0.300362 0.146416 -0.081838 0.072 Uiso 1 1 calc R U . . .
C13 C 0.33438(13) 0.1884(3) 0.01144(19) 0.0265(13) Uani 1 1 d G U . . .
N4 N 0.36745(12) 0.2432(2) 0.04358(14) 0.0220(10) Uani 1 1 d G U . . .
C44 C 0.38912(14) 0.2933(3) 0.0044(2) 0.0394(18) Uani 1 1 d G U . . .
H44 H 0.411724 0.330675 0.026380 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3777(2) 0.2886(4) -0.0669(2) 0.097(5) Uani 1 1 d G U . . .
H20 H 0.392519 0.322890 -0.093672 0.116 Uiso 1 1 calc R U . . .
C43 C 0.2157(6) 0.4256(14) 0.2716(14) 0.174(10) Uani 1 1 d . . . . .
H43A H 0.217367 0.390514 0.231476 0.209 Uiso 1 1 calc R U . . .
H43B H 0.212405 0.484219 0.256077 0.209 Uiso 1 1 calc R U . . .
Au2 Au 0.3728(3) 0.5411(6) 0.1947(5) 0.044(3) Uani 0.2 1 d . . P A 2
C35 C 0.2661(3) 0.2183(7) 0.1930(5) 0.075(3) Uani 1 1 d D U . . .
H35 H 0.243740 0.228847 0.218119 0.090 Uiso 1 1 calc R U . . .
C12 C 0.3139(3) 0.2550(5) 0.2074(4) 0.045(2) Uani 1 1 d D U . . .
H12 H 0.327188 0.291754 0.243362 0.054 Uiso 1 1 calc R U . . .
N6 N 0.33286(16) 0.2232(3) 0.1575(2) 0.0237(10) Uani 1 1 d D U . . .
N15 N 0.30319(17) 0.1739(4) 0.1154(3) 0.0311(12) Uani 1 1 d D U . . .
C10 C 0.2624(2) 0.1650(5) 0.1337(3) 0.0348(15) Uani 1 1 d D U . . .
H10 H 0.237746 0.131538 0.112251 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C7 1.962(8) . ?
Au1 C21 2.060(9) . ?
Fe1 N3 1.949(5) . ?
Fe1 N2 1.935(5) 2_655 ?
Fe1 N5 2.005(5) . ?
Fe1 N1 1.932(5) . ?
Fe1 N4 1.981(3) . ?
Fe1 N6 1.923(5) . ?
Fe2 N9 2.018(5) . ?
Fe2 N8 1.996(5) . ?
Fe2 N10 2.000(5) . ?
Fe2 C3 1.920(7) . ?
Fe2 C1 1.918(6) . ?
Fe2 C2 1.914(6) . ?
N3 C7 1.133(8) . ?
N9 N13 1.377(6) . ?
N9 C4 1.342(8) . ?
N2 C2 1.148(7) . ?
N5 C17 1.358(8) . ?
N5 C34 1.362(8) . ?
N8 N12 1.377(7) . ?
N8 C19 1.345(8) . ?
N1 C1 1.145(7) . ?
N12 C28 1.343(8) . ?
N12 B1 1.530(9) . ?
N13 C32 1.333(10) . ?
N13 B1 1.552(9) . ?
N10 N14 1.375(8) . ?
N10 C36 1.347(9) . ?
N14 C31 1.374(8) . ?
N14 B1 1.521(10) . ?
N7 C3 1.144(9) . ?
N16 N17 1.384(9) . ?
N16 C38 1.443(8) . ?
N16 C29 1.371(10) . ?
C4 C9 1.489(7) . ?
C4 C15 1.403(9) . ?
C7 Au2 2.105(12) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C15 C32 1.392(9) . ?
C15 C6 1.487(11) . ?
C17 C38 1.546(9) . ?
C17 C25 1.375(10) . ?
C19 C23 1.406(8) . ?
C19 C26 1.495(9) . ?
C21 N11 1.056(11) . ?
C21 Au2 1.927(13) . ?
N17 C5 1.344(13) . ?
C23 C28 1.383(10) . ?
C23 C30 1.505(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C24 1.496(9) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C18 1.513(10) . ?
C34 H34 0.9500 . ?
C34 C40 1.379(10) . ?
C36 C42 1.488(11) . ?
C36 C27 1.383(9) . ?
C38 C13 1.471(7) . ?
C38 N15 1.503(8) . ?
C40 H40 0.9500 . ?
C40 C14 1.387(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C14 1.392(11) . ?
C14 H14 0.9500 . ?
C27 C31 1.353(12) . ?
C27 C33 1.510(10) . ?
C29 H29 0.9500 . ?
C29 C37 1.366(15) . ?
C31 C11 1.514(11) . ?
C5 H5 0.9500 . ?
C5 C37 1.365(19) . ?
B1 H1 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1 C8 1.443(18) . ?
O1 C43 1.45(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C37 H37 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C43 1.49(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C41 1.36(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C16 1.3900 . ?
C22 C20 1.3900 . ?
C16 H16 0.9500 . ?
C16 C13 1.3900 . ?
C13 N4 1.3900 . ?
N4 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C20 1.3900 . ?
C20 H20 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C12 1.551(10) . ?
C35 C10 1.446(11) . ?
C12 H12 0.9500 . ?
C12 N6 1.358(7) . ?
N6 N15 1.352(7) . ?
N15 C10 1.388(7) . ?
C10 H10 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Au1 C21 176.6(3) . . ?
N3 Fe1 N5 177.8(2) . . ?
N3 Fe1 N4 91.03(18) . . ?
N2 Fe1 N3 91.9(2) 2_655 . ?
N2 Fe1 N5 90.0(2) 2_655 . ?
N2 Fe1 N4 90.45(17) 2_655 . ?
N1 Fe1 N3 88.3(2) . . ?
N1 Fe1 N2 89.8(2) . 2_655 ?
N1 Fe1 N5 92.8(2) . . ?
N1 Fe1 N4 179.3(2) . . ?
N4 Fe1 N5 87.81(18) . . ?
N6 Fe1 N3 91.2(2) . . ?
N6 Fe1 N2 176.8(2) . 2_655 ?
N6 Fe1 N5 86.9(2) . . ?
N6 Fe1 N1 91.1(2) . . ?
N6 Fe1 N4 88.73(17) . . ?
N8 Fe2 N9 89.8(2) . . ?
N8 Fe2 N10 89.4(2) . . ?
N10 Fe2 N9 90.5(2) . . ?
C3 Fe2 N9 175.4(2) . . ?
C3 Fe2 N8 93.8(2) . . ?
C3 Fe2 N10 92.4(3) . . ?
C1 Fe2 N9 92.1(2) . . ?
C1 Fe2 N8 178.1(2) . . ?
C1 Fe2 N10 90.7(2) . . ?
C1 Fe2 C3 84.3(3) . . ?
C2 Fe2 N9 91.2(2) . . ?
C2 Fe2 N8 91.7(2) . . ?
C2 Fe2 N10 178.0(3) . . ?
C2 Fe2 C3 85.8(3) . . ?
C2 Fe2 C1 88.1(2) . . ?
C7 N3 Fe1 169.1(5) . . ?
N13 N9 Fe2 118.0(4) . . ?
C4 N9 Fe2 135.2(4) . . ?
C4 N9 N13 106.3(5) . . ?
C2 N2 Fe1 174.6(5) . 2_655 ?
C17 N5 Fe1 121.2(4) . . ?
C17 N5 C34 117.3(6) . . ?
C34 N5 Fe1 120.1(4) . . ?
N12 N8 Fe2 116.9(4) . . ?
C19 N8 Fe2 135.6(4) . . ?
C19 N8 N12 107.3(4) . . ?
C1 N1 Fe1 175.3(5) . . ?
N8 N12 B1 119.3(5) . . ?
C28 N12 N8 109.2(5) . . ?
C28 N12 B1 131.2(6) . . ?
N9 N13 B1 117.2(5) . . ?
C32 N13 N9 109.7(5) . . ?
C32 N13 B1 132.6(5) . . ?
N14 N10 Fe2 116.1(4) . . ?
C36 N10 Fe2 136.4(5) . . ?
C36 N10 N14 107.4(5) . . ?
N10 N14 B1 120.2(5) . . ?
C31 N14 N10 107.6(6) . . ?
C31 N14 B1 132.0(6) . . ?
N17 N16 C38 120.1(6) . . ?
C29 N16 N17 112.9(6) . . ?
C29 N16 C38 123.3(7) . . ?
N9 C4 C9 123.4(6) . . ?
N9 C4 C15 110.7(5) . . ?
C15 C4 C9 125.9(6) . . ?
N3 C7 Au1 173.1(5) . . ?
N3 C7 Au2 173.3(6) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N7 C3 Fe2 174.7(6) . . ?
N1 C1 Fe2 176.5(6) . . ?
C4 C15 C6 127.4(6) . . ?
C32 C15 C4 104.0(6) . . ?
C32 C15 C6 128.6(7) . . ?
N5 C17 C38 113.0(6) . . ?
N5 C17 C25 122.5(6) . . ?
C25 C17 C38 124.1(6) . . ?
N8 C19 C23 109.2(5) . . ?
N8 C19 C26 124.2(5) . . ?
C23 C19 C26 126.5(6) . . ?
N11 C21 Au1 172.9(9) . . ?
N11 C21 Au2 174.7(9) . . ?
C5 N17 N16 103.8(9) . . ?
C19 C23 C30 126.9(6) . . ?
C28 C23 C19 105.4(5) . . ?
C28 C23 C30 127.8(6) . . ?
N2 C2 Fe2 177.3(6) . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N12 C28 C23 108.9(5) . . ?
N12 C28 C24 121.3(6) . . ?
C23 C28 C24 129.8(6) . . ?
C23 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C23 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N13 C32 C15 109.3(6) . . ?
N13 C32 C18 122.9(7) . . ?
C15 C32 C18 127.8(7) . . ?
N5 C34 H34 118.8 . . ?
N5 C34 C40 122.5(6) . . ?
C40 C34 H34 118.8 . . ?
N10 C36 C42 123.9(6) . . ?
N10 C36 C27 109.4(7) . . ?
C27 C36 C42 126.6(7) . . ?
N16 C38 C17 114.2(6) . . ?
N16 C38 C13 109.2(5) . . ?
N16 C38 N15 106.0(5) . . ?
C13 C38 C17 103.6(5) . . ?
C13 C38 N15 112.9(5) . . ?
N15 C38 C17 111.1(5) . . ?
C34 C40 H40 120.3 . . ?
C34 C40 C14 119.5(7) . . ?
C14 C40 H40 120.3 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C28 C24 H24A 109.5 . . ?
C28 C24 H24B 109.5 . . ?
C28 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 C6 H6A 109.5 . . ?
C15 C6 H6B 109.5 . . ?
C15 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C17 C25 H25 120.2 . . ?
C17 C25 C14 119.6(7) . . ?
C14 C25 H25 120.2 . . ?
C40 C14 C25 118.2(7) . . ?
C40 C14 H14 120.9 . . ?
C25 C14 H14 120.9 . . ?
C36 C27 C33 126.9(9) . . ?
C31 C27 C36 106.7(6) . . ?
C31 C27 C33 126.4(7) . . ?
N16 C29 H29 128.6 . . ?
C37 C29 N16 102.9(10) . . ?
C37 C29 H29 128.6 . . ?
N14 C31 C11 120.5(8) . . ?
C27 C31 N14 108.9(6) . . ?
C27 C31 C11 130.6(7) . . ?
N17 C5 H5 125.1 . . ?
N17 C5 C37 109.9(8) . . ?
C37 C5 H5 125.1 . . ?
N12 B1 N13 107.4(5) . . ?
N12 B1 H1 110.6 . . ?
N13 B1 H1 110.6 . . ?
N14 B1 N12 108.4(6) . . ?
N14 B1 N13 109.0(5) . . ?
N14 B1 H1 110.6 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C18 H18A 109.5 . . ?
C32 C18 H18B 109.5 . . ?
C32 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C8 O1 C43 114.9(15) . . ?
C31 C11 H11A 109.5 . . ?
C31 C11 H11B 109.5 . . ?
C31 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C37 H37 124.9 . . ?
C5 C37 C29 110.3(9) . . ?
C5 C37 H37 124.9 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C39 H39A 109.5 . . ?
C43 C39 H39B 109.5 . . ?
C43 C39 H39C 109.5 . . ?
O1 C8 H8A 108.5 . . ?
O1 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C41 C8 O1 114.9(17) . . ?
C41 C8 H8A 108.5 . . ?
C41 C8 H8B 108.5 . . ?
C8 C41 H41A 109.5 . . ?
C8 C41 H41B 109.5 . . ?
C8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C16 C22 H22 120.0 . . ?
C16 C22 C20 120.0 . . ?
C20 C22 H22 120.0 . . ?
C22 C16 H16 120.0 . . ?
C13 C16 C22 120.0 . . ?
C13 C16 H16 120.0 . . ?
C16 C13 C38 123.5(3) . . ?
N4 C13 C38 116.1(3) . . ?
N4 C13 C16 120.0 . . ?
C13 N4 Fe1 119.3(2) . . ?
C13 N4 C44 120.0 . . ?
C44 N4 Fe1 119.3(2) . . ?
N4 C44 H44 120.0 . . ?
C20 C44 N4 120.0 . . ?
C20 C44 H44 120.0 . . ?
C22 C20 H20 120.0 . . ?
C44 C20 C22 120.0 . . ?
C44 C20 H20 120.0 . . ?
O1 C43 C39 110(2) . . ?
O1 C43 H43A 109.6 . . ?
O1 C43 H43B 109.6 . . ?
C39 C43 H43A 109.6 . . ?
C39 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C21 Au2 C7 171.2(7) . . ?
C12 C35 H35 126.9 . . ?
C10 C35 H35 126.9 . . ?
C10 C35 C12 106.1(7) . . ?
C35 C12 H12 127.4 . . ?
N6 C12 C35 105.2(7) . . ?
N6 C12 H12 127.4 . . ?
C12 N6 Fe1 131.0(5) . . ?
N15 N6 Fe1 119.1(4) . . ?
N15 N6 C12 109.7(5) . . ?
N6 N15 C38 118.9(4) . . ?
N6 N15 C10 115.0(5) . . ?
C10 N15 C38 126.0(5) . . ?
C35 C10 H10 128.1 . . ?
N15 C10 C35 103.9(6) . . ?
N15 C10 H10 128.1 . . ?

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 C17 C38 -13.4(7) . . . . ?
Fe1 N5 C17 C25 158.7(6) . . . . ?
Fe1 N5 C34 C40 -162.0(5) . . . . ?
Fe1 N4 C44 C20 166.4(3) . . . . ?
Fe1 N6 N15 C38 -3.1(7) . . . . ?
Fe1 N6 N15 C10 173.7(5) . . . . ?
Fe2 N9 N13 C32 170.5(5) . . . . ?
Fe2 N9 N13 B1 -2.7(7) . . . . ?
Fe2 N9 C4 C9 10.9(9) . . . . ?
Fe2 N9 C4 C15 -169.4(5) . . . . ?
Fe2 N8 N12 C28 -173.3(4) . . . . ?
Fe2 N8 N12 B1 0.4(7) . . . . ?
Fe2 N8 C19 C23 171.8(5) . . . . ?
Fe2 N8 C19 C26 -10.7(10) . . . . ?
Fe2 N10 N14 C31 179.5(5) . . . . ?
Fe2 N10 N14 B1 -3.8(7) . . . . ?
Fe2 N10 C36 C42 3.9(11) . . . . ?
Fe2 N10 C36 C27 -178.1(5) . . . . ?
N9 N13 C32 C15 2.0(8) . . . . ?
N9 N13 C32 C18 -179.2(7) . . . . ?
N9 N13 B1 N12 61.0(7) . . . . ?
N9 N13 B1 N14 -56.3(7) . . . . ?
N9 C4 C15 C32 0.1(8) . . . . ?
N9 C4 C15 C6 -179.6(8) . . . . ?
N5 C17 C38 N16 -168.5(5) . . . . ?
N5 C17 C38 C13 72.8(6) . . . . ?
N5 C17 C38 N15 -48.7(7) . . . . ?
N5 C17 C25 C14 4.7(12) . . . . ?
N5 C34 C40 C14 1.5(11) . . . . ?
N8 N12 C28 C23 -1.1(8) . . . . ?
N8 N12 C28 C24 -180.0(7) . . . . ?
N8 N12 B1 N13 -60.3(8) . . . . ?
N8 N12 B1 N14 57.3(7) . . . . ?
N8 C19 C23 C28 1.5(8) . . . . ?
N8 C19 C23 C30 -178.0(6) . . . . ?
N12 N8 C19 C23 -2.1(7) . . . . ?
N12 N8 C19 C26 175.4(6) . . . . ?
N13 N9 C4 C9 -178.6(5) . . . . ?
N13 N9 C4 C15 1.1(7) . . . . ?
N10 N14 C31 C27 -1.5(8) . . . . ?
N10 N14 C31 C11 179.4(8) . . . . ?
N10 N14 B1 N12 -55.3(7) . . . . ?
N10 N14 B1 N13 61.3(8) . . . . ?
N10 C36 C27 C31 -1.3(9) . . . . ?
N10 C36 C27 C33 178.0(8) . . . . ?
N14 N10 C36 C42 -177.7(6) . . . . ?
N14 N10 C36 C27 0.3(7) . . . . ?
N16 N17 C5 C37 1.7(10) . . . . ?
N16 C38 C13 C16 -18.6(7) . . . . ?
N16 C38 C13 N4 169.0(4) . . . . ?
N16 C38 N15 N6 -174.7(5) . . . . ?
N16 C38 N15 C10 9.0(9) . . . . ?
N16 C29 C37 C5 -3.6(11) . . . . ?
C4 N9 N13 C32 -1.9(7) . . . . ?
C4 N9 N13 B1 -175.2(5) . . . . ?
C4 C15 C32 N13 -1.3(9) . . . . ?
C4 C15 C32 C18 180.0(8) . . . . ?
C9 C4 C15 C32 179.7(6) . . . . ?
C9 C4 C15 C6 0.1(12) . . . . ?
C17 N5 C34 C40 4.6(9) . . . . ?
C17 C38 C13 C16 103.5(5) . . . . ?
C17 C38 C13 N4 -68.9(5) . . . . ?
C17 C38 N15 N6 60.7(7) . . . . ?
C17 C38 N15 C10 -115.6(7) . . . . ?
C17 C25 C14 C40 1.7(12) . . . . ?
C19 N8 N12 C28 2.0(7) . . . . ?
C19 N8 N12 B1 175.6(6) . . . . ?
C19 C23 C28 N12 -0.2(8) . . . . ?
C19 C23 C28 C24 178.5(8) . . . . ?
N17 N16 C38 C17 -162.7(6) . . . . ?
N17 N16 C38 C13 -47.2(8) . . . . ?
N17 N16 C38 N15 74.7(7) . . . . ?
N17 N16 C29 C37 4.8(9) . . . . ?
N17 C5 C37 C29 1.2(13) . . . . ?
C26 C19 C23 C28 -176.0(6) . . . . ?
C26 C19 C23 C30 4.6(11) . . . . ?
C28 N12 B1 N13 111.7(7) . . . . ?
C28 N12 B1 N14 -130.7(7) . . . . ?
C30 C23 C28 N12 179.2(7) . . . . ?
C30 C23 C28 C24 -2.0(13) . . . . ?
C32 N13 B1 N12 -110.4(8) . . . . ?
C32 N13 B1 N14 132.3(8) . . . . ?
C34 N5 C17 C38 -179.8(5) . . . . ?
C34 N5 C17 C25 -7.7(9) . . . . ?
C34 C40 C14 C25 -4.6(12) . . . . ?
C36 N10 N14 C31 0.7(7) . . . . ?
C36 N10 N14 B1 177.3(6) . . . . ?
C36 C27 C31 N14 1.7(9) . . . . ?
C36 C27 C31 C11 -179.3(9) . . . . ?
C38 N16 N17 C5 -163.1(6) . . . . ?
C38 N16 C29 C37 163.0(7) . . . . ?
C38 C17 C25 C14 175.9(7) . . . . ?
C38 C13 N4 Fe1 6.2(5) . . . . ?
C38 C13 N4 C44 172.7(5) . . . . ?
C38 N15 C10 C35 179.3(7) . . . . ?
C42 C36 C27 C31 176.6(7) . . . . ?
C42 C36 C27 C33 -4.1(13) . . . . ?
C6 C15 C32 N13 178.4(8) . . . . ?
C6 C15 C32 C18 -0.4(15) . . . . ?
C25 C17 C38 N16 19.5(9) . . . . ?
C25 C17 C38 C13 -99.1(7) . . . . ?
C25 C17 C38 N15 139.3(7) . . . . ?
C29 N16 N17 C5 -4.1(9) . . . . ?
C29 N16 C38 C17 40.5(9) . . . . ?
C29 N16 C38 C13 156.0(6) . . . . ?
C29 N16 C38 N15 -82.0(8) . . . . ?
C31 N14 B1 N12 120.3(8) . . . . ?
C31 N14 B1 N13 -123.0(7) . . . . ?
B1 N12 C28 C23 -173.7(7) . . . . ?
B1 N12 C28 C24 7.4(12) . . . . ?
B1 N13 C32 C15 173.9(7) . . . . ?
B1 N13 C32 C18 -7.3(13) . . . . ?
B1 N14 C31 C27 -177.6(7) . . . . ?
B1 N14 C31 C11 3.3(13) . . . . ?
C33 C27 C31 N14 -177.5(8) . . . . ?
C33 C27 C31 C11 1.4(15) . . . . ?
C8 O1 C43 C39 -171.9(15) . . . . ?
C22 C16 C13 C38 -172.1(5) . . . . ?
C22 C16 C13 N4 0.0 . . . . ?
C16 C22 C20 C44 0.0 . . . . ?
C16 C13 N4 Fe1 -166.4(3) . . . . ?
C16 C13 N4 C44 0.0 . . . . ?
C13 C38 N15 N6 -55.2(7) . . . . ?
C13 C38 N15 C10 128.5(6) . . . . ?
C13 N4 C44 C20 0.0 . . . . ?
N4 C44 C20 C22 0.0 . . . . ?
C20 C22 C16 C13 0.0 . . . . ?
C43 O1 C8 C41 -169.6(18) . . . . ?
C35 C12 N6 Fe1 -174.7(6) . . . . ?
C35 C12 N6 N15 0.6(8) . . . . ?
C12 C35 C10 N15 -2.2(9) . . . . ?
C12 N6 N15 C38 -179.0(6) . . . . ?
C12 N6 N15 C10 -2.3(8) . . . . ?
N6 N15 C10 C35 2.9(9) . . . . ?
N15 C38 C13 C16 -136.3(4) . . . . ?
N15 C38 C13 N4 51.4(6) . . . . ?
C10 C35 C12 N6 1.1(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_300k_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc280wck
_database_code_depnum_ccdc_archive 'CCDC 2086218'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.inorgchem.2c00192 2022
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2022-07-15 downloaded from the CCDC.
;
_audit_creation_date             2021-05-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C40 H42 Au B Fe2 N17), H2 O'
_chemical_formula_sum            'C160 H170 Au4 B4 Fe8 N68 O'
_chemical_formula_weight         4339.54
_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'
B B 0.0013 0.0007 '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                   54.221(7)
_cell_length_b                   31.235(4)
_cell_length_c                   21.600(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.269(4)
_cell_angle_gamma                90
_cell_volume                     35876(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    300.01
_cell_measurement_theta_max      24.791
_cell_measurement_theta_min      2.245
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.953
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4343
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.5828.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Darkred
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             17264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1563
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            172448
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.094
_diffrn_reflns_theta_max         25.094
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      300.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14386
_reflns_number_total             31729
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.414
_refine_diff_density_min         -0.644
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2245
_refine_ls_number_reflns         31729
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1805
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+297.7234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
N68 \\sim C157: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C150 \\sim C144 \\sim C118 \\sim C143 \\sim C66 \\sim C156 \\sim N34 \\sim N32:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C157 \\sim N68: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C155) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
3.a Free rotating group:
 O1(H1a,H1b)
3.b Ternary CH refined with riding coordinates:
 B2(H2), B4(H4), B1(H1), B3(H3)
3.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C57(H57), C65(H65), C67(H67), C73(H73), C95(H95), C101(H101),
 C129(H129), C135(H135), C146(H146), C148(H148), C154(H154), C158(H158),
 C87(H87), C31(H31), C90(H90), C96(H96), C53(H53), C98(H98), C102(H102),
 C104(H104), C25(H25), C107(H107), C58(H58), C109(H109), C112(H112), C21(H21),
 C114(H114), C62(H62), C116(H116), C37(H37), C64(H64), C120(H120), C26(H26),
 C17(H17), C130(H130), C40(H40), C134(H134), C136(H136), C27(H27), C138(H138),
 C41(H41), C141(H141), C76(H76), C22(H22), C145(H145), C78(H78), C149(H149),
 C151(H151), C29(H29), C153(H153), C82(H82), C155(H155), C45(H45), C84(H84),
 C159(H159)
3.d Idealised Me refined as rotating group:
 C83(H83a,H83b,H83c), C106(H10g,H10h,H10i), C108(H10d,H10e,H10f), C113(H11a,
 H11b,H11c), C117(H11d,H11e,H11f), C119(H11g,H11h,H11i), C123(H12d,H12e,H12f),
 C140(H14j,H14k,H14l), C142(H14a,H14b,H14c), C150(H15a,H15b,H15c), C160(H16a,
 H16b,H16c), C19(H19a,H19b,H19c), C47(H47a,H47b,H47c), C88(H88a,H88b,H88c),
 C24(H24a,H24b,H24c), C92(H92a,H92b,H92c), C51(H51a,H51b,H51c), C100(H10a,H10b,
 H10c), C34(H34a,H34b,H34c), C36(H36a,H36b,H36c), C110(H11j,H11k,H11l),
 C60(H60a,H60b,H60c), C66(H66a,H66b,H66c), C124(H12j,H12k,H12l), C38(H38a,H38b,
 H38c), C126(H12g,H12h,H12i), C68(H68a,H68b,H68c), C128(H12a,H12b,H12c),
 C132(H13a,H13b,H13c), C72(H72a,H72b,H72c), C74(H74a,H74b,H74c), C139(H13d,H13e,
 H13f), C143(H14d,H14e,H14f), C147(H14g,H14h,H14i), C43(H43a,H43b,H43c),
 C80(H80a,H80b,H80c)
;
_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
Au4 Au 0.06675(2) -0.28477(2) 0.31335(2) 0.06751(16) Uani 1 1 d . . . . .
Au3 Au 0.18152(2) -0.02516(2) 0.20457(2) 0.07163(16) Uani 1 1 d . . . . .
Au1 Au 0.06792(2) 0.23114(2) 0.30695(2) 0.07452(17) Uani 1 1 d . . . . .
Au2 Au 0.31568(2) -0.02739(2) 0.33526(3) 0.0897(2) Uani 1 1 d . . . . .
Fe7 Fe 0.06283(3) -0.12386(4) 0.32714(6) 0.0452(4) Uani 1 1 d . . . . .
Fe5 Fe 0.18354(3) 0.13385(5) 0.18825(6) 0.0489(4) Uani 1 1 d . . . . .
Fe1 Fe 0.06333(3) 0.39439(4) 0.32697(6) 0.0514(4) Uani 1 1 d . . . . .
Fe4 Fe 0.22298(3) 0.13035(5) 0.41788(6) 0.0498(4) Uani 1 1 d . . . . .
Fe2 Fe 0.01973(3) 0.39081(5) 0.09358(6) 0.0527(4) Uani 1 1 d . . . . .
Fe3 Fe 0.30818(3) 0.13224(5) 0.35656(6) 0.0538(4) Uani 1 1 d . . . . .
Fe8 Fe 0.01900(3) -0.10660(5) 0.10263(7) 0.0533(4) Uani 1 1 d . . . . .
Fe6 Fe 0.26777(3) 0.14971(5) 0.12910(6) 0.0542(4) Uani 1 1 d . . . . .
N29 N 0.22056(15) 0.0675(3) 0.4338(4) 0.048(2) Uani 1 1 d . . . . .
N13 N -0.03104(17) -0.1228(3) 0.1443(4) 0.050(2) Uani 1 1 d . . . . .
N23 N 0.1863(2) 0.1960(3) 0.2028(4) 0.057(2) Uani 1 1 d . . . . .
N2 N -0.03090(19) 0.3862(3) 0.1376(4) 0.060(3) Uani 1 1 d . . . . .
N28 N 0.09553(16) -0.1255(3) 0.3009(4) 0.051(2) Uani 1 1 d . . . . .
N33 N 0.11475(17) -0.0991(3) 0.3287(4) 0.055(2) Uani 1 1 d . . . . .
N14 N 0.04533(15) -0.1265(2) 0.2394(4) 0.046(2) Uani 1 1 d . . . . .
N36 N 0.27023(16) 0.0900(3) 0.0980(3) 0.049(2) Uani 1 1 d . . . . .
N8 N 0.21643(18) 0.1334(3) 0.1646(4) 0.052(2) Uani 1 1 d . . . . .
N39 N 0.05288(17) 0.3995(3) 0.0677(4) 0.054(2) Uani 1 1 d . . . . .
N5 N 0.19926(16) 0.1239(3) 0.2772(4) 0.051(2) Uani 1 1 d . . . . .
N41 N 0.01362(16) 0.3722(3) -0.0403(4) 0.052(2) Uani 1 1 d . . . . .
N42 N 0.03106(16) -0.1694(3) 0.0152(4) 0.056(2) Uani 1 1 d . . . . .
N44 N 0.02285(16) 0.3272(3) 0.0836(3) 0.051(2) Uani 1 1 d . . . . .
N46 N 0.05810(17) 0.3765(3) 0.0189(4) 0.051(2) Uani 1 1 d . . . . .
N47 N 0.23015(17) 0.1172(3) 0.5534(4) 0.053(2) Uani 1 1 d . . . . .
N49 N 0.03148(16) 0.3130(3) 0.0309(4) 0.052(2) Uani 1 1 d . . . . .
N50 N 0.23940(16) 0.1397(3) 0.5081(4) 0.051(2) Uani 1 1 d . . . . .
N27 N 0.08251(15) -0.1147(3) 0.4147(4) 0.049(2) Uani 1 1 d . . . . .
N1 N 0.04557(18) 0.3886(3) 0.2337(4) 0.063(3) Uani 1 1 d . . . . .
N6 N 0.27553(18) 0.1252(3) 0.3837(4) 0.052(2) Uani 1 1 d . . . . .
N54 N 0.02359(16) -0.1657(3) 0.0717(4) 0.052(2) Uani 1 1 d . . . . .
N16 N 0.06391(17) -0.1856(3) 0.3330(4) 0.059(3) Uani 1 1 d . . . . .
N26 N 0.06308(16) -0.0612(3) 0.3198(4) 0.052(2) Uani 1 1 d . . . . .
N20 N 0.30460(17) 0.1979(3) 0.3572(4) 0.050(2) Uani 1 1 d . . . . .
N56 N 0.18566(18) 0.1201(3) 0.4965(4) 0.056(2) Uani 1 1 d . . . . .
N24 N 0.16648(16) 0.1496(3) 0.1002(4) 0.053(2) Uani 1 1 d . . . . .
N59 N 0.30077(17) 0.1625(3) 0.1058(4) 0.058(2) Uani 1 1 d . . . . .
N61 N 0.18927(17) 0.1382(3) 0.4418(3) 0.054(2) Uani 1 1 d . . . . .
N62 N 0.00334(16) 0.3957(3) 0.0028(4) 0.049(2) Uani 1 1 d . . . . .
N25 N 0.15005(17) 0.1357(3) 0.2084(4) 0.058(2) Uani 1 1 d . . . . .
N65 N 0.21184(16) 0.0557(3) 0.4863(4) 0.056(2) Uani 1 1 d . . . . .
N67 N 0.35549(19) 0.1735(3) 0.3543(4) 0.065(3) Uani 1 1 d . . . . .
N69 N 0.27756(16) 0.0851(3) 0.0415(4) 0.054(2) Uani 1 1 d . . . . .
N37 N 0.30349(17) 0.1518(3) 0.0464(4) 0.059(2) Uani 1 1 d . . . . .
N18 N 0.08585(19) 0.4086(3) 0.4230(4) 0.062(3) Uani 1 1 d . . . . .
N9 N 0.29128(17) 0.1300(3) 0.2673(4) 0.058(2) Uani 1 1 d . . . . .
C5 C 0.20789(19) 0.1247(3) 0.3296(5) 0.044(3) Uani 1 1 d . . . . .
N12 N 0.18003(15) 0.0729(3) 0.1764(4) 0.053(2) Uani 1 1 d . . . . .
N38 N 0.05429(17) -0.1009(3) 0.0188(4) 0.057(2) Uani 1 1 d . . . . .
N51 N 0.05136(16) -0.0907(3) 0.0782(4) 0.059(2) Uani 1 1 d . . . . .
N32 N 0.25864(17) 0.1527(3) -0.0075(4) 0.056(2) Uani 1 1 d . U . . .
N52 N 0.1339(2) 0.1677(3) 0.1856(4) 0.071(3) Uani 1 1 d . . . . .
N19 N 0.09871(19) 0.4105(3) 0.3063(4) 0.067(3) Uani 1 1 d . . . . .
N53 N 0.00051(16) -0.0892(3) 0.0171(4) 0.056(2) Uani 1 1 d . . . . .
N17 N 0.05917(18) 0.4655(3) 0.3220(4) 0.062(3) Uani 1 1 d . . . . .
N22 N 0.34060(19) 0.1404(3) 0.3314(4) 0.063(3) Uani 1 1 d . . . . .
N40 N 0.12957(17) -0.0354(3) 0.3792(4) 0.058(2) Uani 1 1 d . . . . .
N55 N 0.1103(2) 0.4474(3) 0.3289(4) 0.067(3) Uani 1 1 d . . . . .
N31 N 0.00906(17) -0.1038(3) -0.0342(4) 0.063(3) Uani 1 1 d . . . . .
N21 N 0.3288(2) 0.1403(4) 0.4469(5) 0.073(3) Uani 1 1 d . . . . .
C18 C 0.10818(19) -0.0651(3) 0.3684(4) 0.047(3) Uani 1 1 d . . . . .
C20 C 0.2450(2) 0.1237(3) 0.6102(5) 0.055(3) Uani 1 1 d . . . . .
C8 C 0.2357(2) 0.1382(3) 0.1508(5) 0.052(3) Uani 1 1 d . . . . .
C23 C 0.22413(19) 0.0320(4) 0.4023(4) 0.049(3) Uani 1 1 d . . . . .
C9 C 0.2829(2) 0.1351(3) 0.2147(5) 0.051(3) Uani 1 1 d . . . . .
C2 C -0.0123(2) 0.3867(3) 0.1198(5) 0.053(3) Uani 1 1 d . . . . .
C13 C -0.0120(2) -0.1192(3) 0.1268(5) 0.051(3) Uani 1 1 d . . . . .
C28 C 0.1017(2) -0.0852(3) 0.4279(4) 0.049(3) Uani 1 1 d . . . . .
C30 C 0.0853(2) -0.0395(3) 0.3353(4) 0.047(3) Uani 1 1 d . . . . .
C6 C 0.2558(2) 0.1255(3) 0.3965(4) 0.049(3) Uani 1 1 d . . . . .
N7 N 0.2233(2) 0.2253(3) 0.3873(4) 0.075(3) Uani 1 1 d . . . . .
C33 C 0.0205(2) 0.2922(3) 0.1192(5) 0.057(3) Uani 1 1 d . . . . .
C35 C 0.2642(2) 0.1496(3) 0.6016(5) 0.052(3) Uani 1 1 d . . . . .
N15 N 0.0111(2) -0.0177(3) 0.1546(5) 0.081(3) Uani 1 1 d . . . . .
C14 C 0.03573(19) -0.1210(3) 0.1872(5) 0.049(3) Uani 1 1 d . . . . .
C12 C 0.1797(2) 0.0362(4) 0.1809(5) 0.055(3) Uani 1 1 d . . . . .
C39 C 0.0220(2) -0.2056(4) 0.0945(5) 0.056(3) Uani 1 1 d . . . . .
N34 N 0.25044(17) 0.1696(3) 0.0437(4) 0.061(2) Uani 1 1 d . U . . .
C1 C 0.0357(2) 0.3882(3) 0.1812(5) 0.055(3) Uani 1 1 d . . . . .
C42 C 0.2683(2) 0.0504(3) 0.1206(5) 0.052(3) Uani 1 1 d . . . . .
C44 C 0.0338(2) 0.2692(4) 0.0346(5) 0.064(3) Uani 1 1 d . . . . .
C46 C 0.3233(2) 0.2224(3) 0.3894(5) 0.052(3) Uani 1 1 d . . . . .
N57 N 0.11940(19) 0.5079(4) 0.3930(5) 0.078(3) Uani 1 1 d . . . . .
C48 C 0.0422(2) -0.0389(3) 0.2965(5) 0.055(3) Uani 1 1 d . . . . .
H48 H 0.027097 -0.053608 0.286075 0.066 Uiso 1 1 calc R U . . .
C50 C 0.1672(3) 0.2221(4) 0.1795(5) 0.066(4) Uani 1 1 d . . . . .
C52 C 0.03337(19) -0.2108(4) 0.0011(5) 0.058(3) Uani 1 1 d . . . . .
C54 C 0.2184(2) -0.0034(4) 0.4364(6) 0.061(3) Uani 1 1 d . . . . .
C16 C 0.0639(2) -0.2216(4) 0.3286(5) 0.065(3) Uani 1 1 d . . . . .
N43 N 0.1337(2) -0.0084(3) 0.4300(4) 0.078(3) Uani 1 1 d . . . . .
N4 N 0.07202(19) 0.3291(4) 0.3326(4) 0.079(3) Uani 1 1 d . . . . .
C57 C 0.1373(2) -0.1152(4) 0.3208(5) 0.067(3) Uani 1 1 d . . . . .
H57 H 0.153038 -0.103933 0.337458 0.080 Uiso 1 1 calc R U . . .
C59 C 0.2794(2) 0.0440(4) 0.0276(5) 0.063(3) Uani 1 1 d . . . . .
C61 C -0.0014(2) 0.3774(4) -0.0982(5) 0.056(3) Uani 1 1 d . . . . .
C63 C 0.0703(2) -0.3469(4) 0.2968(6) 0.070(4) Uani 1 1 d . . . . .
C65 C 0.1063(2) -0.1566(4) 0.2730(5) 0.068(3) Uani 1 1 d . . . . .
H65 H 0.097785 -0.178856 0.249533 0.081 Uiso 1 1 calc R U . . .
N3 N 0.0156(2) 0.4868(3) 0.1152(6) 0.095(4) Uani 1 1 d . . . . .
C67 C 0.0641(2) 0.0270(4) 0.3008(5) 0.058(3) Uani 1 1 d . . . . .
H67 H 0.064623 0.056314 0.293627 0.069 Uiso 1 1 calc R U . . .
C69 C 0.0750(2) 0.4888(4) 0.3616(5) 0.054(3) Uani 1 1 d . . . . .
C71 C 0.3490(2) 0.1999(4) 0.4066(5) 0.065(3) Uani 1 1 d . . . . .
C73 C 0.0858(2) 0.0045(3) 0.3260(5) 0.062(3) Uani 1 1 d . . . . .
H73 H 0.100973 0.019131 0.336857 0.074 Uiso 1 1 calc R U . . .
C75 C 0.1486(2) 0.1805(4) 0.0862(5) 0.059(3) Uani 1 1 d . . . . .
C77 C 0.3217(2) 0.1850(4) 0.1309(5) 0.062(3) Uani 1 1 d . . . . .
C79 C 0.2602(2) 0.1604(3) 0.5382(4) 0.049(3) Uani 1 1 d . . . . .
C81 C -0.0066(2) -0.0941(4) -0.0890(5) 0.059(3) Uani 1 1 d . . . . .
C83 C 0.0143(2) -0.2155(3) 0.1560(4) 0.063(3) Uani 1 1 d . . . . .
H83A H 0.028154 -0.210142 0.190231 0.094 Uiso 1 1 calc R U . . .
H83B H 0.009429 -0.245004 0.156529 0.094 Uiso 1 1 calc R U . . .
H83C H 0.000357 -0.197613 0.160586 0.094 Uiso 1 1 calc R U . . .
C85 C 0.1022(2) 0.4717(3) 0.3803(5) 0.057(3) Uani 1 1 d . . . . .
C86 C 0.0713(2) -0.0654(3) 0.1047(5) 0.058(3) Uani 1 1 d . . . . .
N60 N 0.3681(2) 0.2338(4) 0.4165(5) 0.081(3) Uani 1 1 d . . . . .
C7 C 0.2239(2) 0.1900(3) 0.4000(5) 0.055(3) Uani 1 1 d . . . . .
C89 C 0.2107(2) 0.0121(4) 0.4880(6) 0.064(3) Uani 1 1 d . . . . .
C91 C 0.0737(2) 0.4238(4) 0.0894(5) 0.060(3) Uani 1 1 d . . . . .
C93 C 0.0274(2) 0.2555(4) 0.0879(5) 0.065(3) Uani 1 1 d . . . . .
C95 C 0.1740(2) 0.1296(3) 0.0515(5) 0.061(3) Uani 1 1 d . . . . .
H95 H 0.185928 0.107964 0.060379 0.073 Uiso 1 1 calc R U . . .
C97 C 0.1014(2) 0.4417(4) 0.4367(5) 0.070(4) Uani 1 1 d . . . . .
C99 C -0.0215(2) -0.0687(4) -0.0072(5) 0.060(3) Uani 1 1 d . . . . .
C101 C 0.0754(2) -0.1348(3) 0.4628(5) 0.061(3) Uani 1 1 d . . . . .
H101 H 0.062321 -0.154499 0.453820 0.074 Uiso 1 1 calc R U . . .
C103 C 0.2739(2) 0.0204(3) 0.0773(6) 0.063(3) Uani 1 1 d . . . . .
C105 C 0.0812(2) 0.3850(4) 0.0106(5) 0.059(3) Uani 1 1 d . . . . .
N45 N 0.0744(2) -0.3808(4) 0.2893(5) 0.091(4) Uani 1 1 d . . . . .
C106 C 0.0113(2) 0.2945(3) 0.1792(4) 0.063(3) Uani 1 1 d . . . . .
H10G H 0.022238 0.312494 0.208502 0.095 Uiso 1 1 calc R U . . .
H10H H 0.010998 0.266299 0.196705 0.095 Uiso 1 1 calc R U . . .
H10I H -0.005421 0.306259 0.171487 0.095 Uiso 1 1 calc R U . . .
C108 C 0.0761(2) -0.0494(4) 0.1699(5) 0.071(3) Uani 1 1 d . . . . .
H10D H 0.060900 -0.037546 0.179283 0.107 Uiso 1 1 calc R U . . .
H10E H 0.088810 -0.027543 0.174618 0.107 Uiso 1 1 calc R U . . .
H10F H 0.081761 -0.072463 0.198488 0.107 Uiso 1 1 calc R U . . .
N11 N 0.3133(2) 0.0702(3) 0.3573(5) 0.085(3) Uani 1 1 d . . . . .
C4 C 0.0721(2) 0.2934(4) 0.3225(6) 0.072(4) Uani 1 1 d . . . . .
C111 C 0.3373(2) 0.1884(4) 0.0871(7) 0.066(3) Uani 1 1 d . . . . .
N35 N 0.1229(2) 0.2336(3) 0.1379(5) 0.087(4) Uani 1 1 d . . . . .
C113 C 0.2749(2) 0.1906(3) 0.5073(5) 0.063(3) Uani 1 1 d . . . . .
H11A H 0.272850 0.183548 0.463325 0.094 Uiso 1 1 calc R U . . .
H11B H 0.292362 0.188634 0.526803 0.094 Uiso 1 1 calc R U . . .
H11C H 0.269039 0.219225 0.511633 0.094 Uiso 1 1 calc R U . . .
C115 C 0.0281(2) -0.2359(4) 0.0511(5) 0.060(3) Uani 1 1 d . . . . .
C117 C 0.2602(2) 0.0417(3) 0.1815(5) 0.073(4) Uani 1 1 d . . . . .
H11D H 0.274708 0.040936 0.215149 0.109 Uiso 1 1 calc R U . . .
H11E H 0.251717 0.014613 0.179070 0.109 Uiso 1 1 calc R U . . .
H11F H 0.249032 0.063917 0.189611 0.109 Uiso 1 1 calc R U . . .
C119 C 0.2339(2) 0.0315(3) 0.3425(5) 0.068(3) Uani 1 1 d . . . . .
H11G H 0.224699 0.051869 0.313562 0.101 Uiso 1 1 calc R U . . .
H11H H 0.231810 0.003416 0.324249 0.101 Uiso 1 1 calc R U . . .
H11I H 0.251380 0.038972 0.351252 0.101 Uiso 1 1 calc R U . . .
C121 C 0.1630(2) 0.1316(4) 0.5092(5) 0.062(3) Uani 1 1 d . . . . .
B2 B 0.2065(2) 0.0902(4) 0.5323(5) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.201125 0.077076 0.568776 0.066 Uiso 1 1 calc R U . . .
C123 C 0.0409(2) -0.2265(4) -0.0578(5) 0.084(4) Uani 1 1 d . . . . .
H12D H 0.028579 -0.217752 -0.093761 0.126 Uiso 1 1 calc R U . . .
H12E H 0.041944 -0.257217 -0.056738 0.126 Uiso 1 1 calc R U . . .
H12F H 0.056970 -0.214761 -0.060763 0.126 Uiso 1 1 calc R U . . .
C125 C -0.0206(2) 0.4042(4) -0.0932(5) 0.064(3) Uani 1 1 d . . . . .
C127 C -0.0266(2) -0.0725(4) -0.0726(6) 0.069(3) Uani 1 1 d . . . . .
C129 C 0.0420(2) 0.0047(4) 0.2870(5) 0.065(3) Uani 1 1 d . . . . .
H129 H 0.027003 0.018865 0.271324 0.078 Uiso 1 1 calc R U . . .
C131 C 0.1428(2) 0.2006(4) 0.1467(5) 0.069(4) Uani 1 1 d . . . . .
C133 C 0.3466(2) 0.1705(5) 0.4627(5) 0.069(4) Uani 1 1 d . . . . .
C135 C 0.1133(2) -0.0775(4) 0.4889(5) 0.065(3) Uani 1 1 d . . . . .
H135 H 0.126349 -0.057666 0.497581 0.079 Uiso 1 1 calc R U . . .
C137 C -0.0172(2) 0.4154(3) -0.0294(5) 0.057(3) Uani 1 1 d . . . . .
C11 C 0.3147(3) 0.0348(4) 0.3514(6) 0.077(4) Uani 1 1 d . . . . .
N63 N 0.0589(3) 0.1352(4) 0.2782(7) 0.113(5) Uani 1 1 d . . . . .
C140 C 0.0050(2) 0.3562(4) -0.1552(5) 0.078(4) Uani 1 1 d . . . . .
H14J H 0.009366 0.377614 -0.183090 0.117 Uiso 1 1 calc R U . . .
H14K H -0.009194 0.340136 -0.176610 0.117 Uiso 1 1 calc R U . . .
H14L H 0.019048 0.337266 -0.142352 0.117 Uiso 1 1 calc R U . . .
C142 C 0.3262(2) 0.2049(4) 0.1955(5) 0.081(4) Uani 1 1 d . . . . .
H14A H 0.320861 0.234239 0.192156 0.122 Uiso 1 1 calc R U . . .
H14B H 0.343835 0.203607 0.213750 0.122 Uiso 1 1 calc R U . . .
H14C H 0.316878 0.189545 0.221734 0.122 Uiso 1 1 calc R U . . .
C144 C 0.2434(2) 0.1658(4) -0.0618(5) 0.064(3) Uani 1 1 d . U . . .
C146 C 0.0831(3) 0.3817(4) 0.4699(6) 0.086(4) Uani 1 1 d . . . . .
H146 H 0.072640 0.358059 0.460503 0.104 Uiso 1 1 calc R U . . .
C148 C 0.3770(3) 0.1733(5) 0.3307(6) 0.088(4) Uani 1 1 d . . . . .
H148 H 0.390289 0.192616 0.340170 0.106 Uiso 1 1 calc R U . . .
N10 N 0.2660(2) 0.2380(3) 0.1902(5) 0.094(4) Uani 1 1 d . . . . .
C150 C 0.2472(2) 0.1546(4) -0.1254(5) 0.081(4) Uani 1 1 d . U . . .
H15A H 0.262130 0.168377 -0.133110 0.121 Uiso 1 1 calc R U . . .
H15B H 0.232970 0.164088 -0.156102 0.121 Uiso 1 1 calc R U . . .
H15C H 0.248923 0.124174 -0.128436 0.121 Uiso 1 1 calc R U . . .
N64 N 0.1869(3) -0.1162(5) 0.2541(8) 0.130(6) Uani 1 1 d . . . . .
C152 C 0.0916(2) 0.4150(4) 0.0533(6) 0.064(3) Uani 1 1 d . . . . .
C154 C 0.0682(2) 0.5242(3) 0.3915(5) 0.067(3) Uani 1 1 d . . . . .
H154 H 0.079511 0.538402 0.422657 0.080 Uiso 1 1 calc R U . . .
C156 C 0.2300(2) 0.1936(4) 0.0211(5) 0.061(3) Uani 1 1 d . U . . .
C158 C 0.2763(2) 0.2563(4) 0.3629(6) 0.075(4) Uani 1 1 d . . . . .
H158 H 0.260256 0.267877 0.351256 0.089 Uiso 1 1 calc R U . . .
C160 C -0.0367(2) -0.0434(4) 0.0316(5) 0.075(4) Uani 1 1 d . . . . .
H16A H -0.032408 -0.052369 0.074834 0.113 Uiso 1 1 calc R U . . .
H16B H -0.054263 -0.048131 0.015790 0.113 Uiso 1 1 calc R U . . .
H16C H -0.032978 -0.013448 0.028752 0.113 Uiso 1 1 calc R U . . .
C19 C 0.0761(2) 0.4565(4) 0.1413(5) 0.079(4) Uani 1 1 d . . . . .
H19A H 0.063487 0.478160 0.129996 0.118 Uiso 1 1 calc R U . . .
H19B H 0.092486 0.469406 0.147504 0.118 Uiso 1 1 calc R U . . .
H19C H 0.073954 0.442765 0.179669 0.118 Uiso 1 1 calc R U . . .
C3 C 0.0171(2) 0.4520(4) 0.1048(5) 0.066(3) Uani 1 1 d . . . . .
C47 C 0.2403(2) 0.1037(4) 0.6705(5) 0.085(4) Uani 1 1 d . . . . .
H47A H 0.228599 0.121079 0.687518 0.128 Uiso 1 1 calc R U . . .
H47B H 0.255818 0.101803 0.700478 0.128 Uiso 1 1 calc R U . . .
H47C H 0.233371 0.075545 0.661685 0.128 Uiso 1 1 calc R U . . .
C87 C 0.2817(2) 0.2162(4) 0.3419(5) 0.067(3) Uani 1 1 d . . . . .
H87 H 0.268941 0.201114 0.315924 0.080 Uiso 1 1 calc R U . . .
C31 C 0.1424(2) -0.0209(4) 0.3348(6) 0.070(3) Uani 1 1 d . . . . .
H31 H 0.141998 -0.033211 0.295379 0.084 Uiso 1 1 calc R U . . .
C88 C -0.0328(2) 0.4473(4) -0.0009(5) 0.075(4) Uani 1 1 d . . . . .
H88A H -0.034534 0.437590 0.040239 0.113 Uiso 1 1 calc R U . . .
H88B H -0.049150 0.449742 -0.027461 0.113 Uiso 1 1 calc R U . . .
H88C H -0.024641 0.474667 0.002668 0.113 Uiso 1 1 calc R U . . .
C49 C 0.1686(2) 0.1626(4) 0.4195(5) 0.063(3) Uani 1 1 d . . . . .
C90 C 0.0354(2) 0.4807(4) 0.3032(6) 0.075(4) Uani 1 1 d . . . . .
H90 H 0.024274 0.465601 0.272739 0.090 Uiso 1 1 calc R U . . .
C24 C 0.1644(2) 0.1887(4) 0.3607(5) 0.083(4) Uani 1 1 d . . . . .
H24A H 0.171762 0.216523 0.369762 0.124 Uiso 1 1 calc R U . . .
H24B H 0.146634 0.191765 0.344838 0.124 Uiso 1 1 calc R U . . .
H24C H 0.171992 0.174782 0.329580 0.124 Uiso 1 1 calc R U . . .
C92 C 0.2183(2) -0.0497(4) 0.4181(6) 0.088(4) Uani 1 1 d . . . . .
H92A H 0.201269 -0.058916 0.403068 0.132 Uiso 1 1 calc R U . . .
H92B H 0.225722 -0.066438 0.454116 0.132 Uiso 1 1 calc R U . . .
H92C H 0.227756 -0.053272 0.385258 0.132 Uiso 1 1 calc R U . . .
C51 C 0.2020(2) -0.0110(4) 0.5411(6) 0.087(4) Uani 1 1 d . . . . .
H51A H 0.209526 0.001893 0.580592 0.131 Uiso 1 1 calc R U . . .
H51B H 0.206885 -0.040555 0.541120 0.131 Uiso 1 1 calc R U . . .
H51C H 0.184023 -0.009088 0.535314 0.131 Uiso 1 1 calc R U . . .
C94 C 0.0610(3) 0.1692(5) 0.2876(7) 0.087(4) Uani 1 1 d . . . . .
C32 C 0.1517(2) 0.1589(4) 0.4601(6) 0.067(3) Uani 1 1 d . . . . .
C96 C 0.1057(2) -0.0992(4) 0.5378(5) 0.068(3) Uani 1 1 d . . . . .
H96 H 0.113583 -0.094221 0.579376 0.081 Uiso 1 1 calc R U . . .
C53 C 0.3188(2) 0.2612(4) 0.4137(5) 0.071(3) Uani 1 1 d . . . . .
H53 H 0.331827 0.276044 0.439011 0.086 Uiso 1 1 calc R U . . .
C98 C 0.1387(3) 0.1922(4) 0.0248(5) 0.081(4) Uani 1 1 d . . . . .
H98 H 0.126509 0.213431 0.015970 0.097 Uiso 1 1 calc R U . . .
C15 C 0.0142(2) -0.0505(4) 0.1336(6) 0.070(4) Uani 1 1 d . . . . .
C100 C 0.2870(2) 0.0274(4) -0.0314(5) 0.087(4) Uani 1 1 d . . . . .
H10A H 0.272513 0.026257 -0.064967 0.131 Uiso 1 1 calc R U . . .
H10B H 0.294014 -0.000731 -0.023718 0.131 Uiso 1 1 calc R U . . .
H10C H 0.299326 0.046235 -0.043114 0.131 Uiso 1 1 calc R U . . .
C55 C 0.0863(2) -0.0590(4) 0.0602(6) 0.071(4) Uani 1 1 d . . . . .
C102 C 0.2950(3) 0.2784(4) 0.4009(6) 0.082(4) Uani 1 1 d . . . . .
H102 H 0.291759 0.304718 0.417953 0.099 Uiso 1 1 calc R U . . .
C34 C -0.0417(2) 0.4187(4) -0.1461(5) 0.094(5) Uani 1 1 d . . . . .
H34A H -0.035480 0.420750 -0.184697 0.141 Uiso 1 1 calc R U . . .
H34B H -0.047691 0.446264 -0.135892 0.141 Uiso 1 1 calc R U . . .
H34C H -0.055229 0.398417 -0.151250 0.141 Uiso 1 1 calc R U . . .
C104 C 0.2082(3) 0.2139(4) 0.2301(5) 0.078(4) Uani 1 1 d . . . . .
H104 H 0.221083 0.196098 0.250204 0.093 Uiso 1 1 calc R U . . .
N30 N 0.1107(2) 0.2484(4) 0.0858(5) 0.113(4) Uani 1 1 d . . . . .
C56 C 0.0750(2) -0.0823(4) 0.0064(6) 0.070(3) Uani 1 1 d . . . . .
C10 C 0.2664(2) 0.2054(4) 0.1654(5) 0.069(4) Uani 1 1 d . . . . .
B4 B 0.0340(3) -0.1292(5) -0.0231(6) 0.062(4) Uani 1 1 d . . . . .
H4 H 0.038863 -0.136440 -0.063171 0.075 Uiso 1 1 calc R U . . .
C25 C 0.1324(3) -0.1507(4) 0.2842(6) 0.079(4) Uani 1 1 d . . . . .
H25 H 0.144080 -0.167709 0.269441 0.095 Uiso 1 1 calc R U . . .
C107 C 0.1374(3) 0.1081(5) 0.2361(6) 0.089(4) Uani 1 1 d . . . . .
H107 H 0.144404 0.083718 0.257335 0.107 Uiso 1 1 calc R U . . .
C58 C 0.1147(3) 0.4488(4) 0.4976(6) 0.088(4) Uani 1 1 d . . . . .
H58 H 0.126187 0.471103 0.506120 0.105 Uiso 1 1 calc R U . . .
C109 C 0.3247(3) 0.1138(5) 0.4917(7) 0.100(5) Uani 1 1 d . . . . .
H109 H 0.312914 0.091987 0.480729 0.120 Uiso 1 1 calc R U . . .
C36 C 0.2866(2) 0.1638(4) 0.6516(5) 0.087(4) Uani 1 1 d . . . . .
H36A H 0.282066 0.163064 0.692419 0.131 Uiso 1 1 calc R U . . .
H36B H 0.291252 0.192471 0.642633 0.131 Uiso 1 1 calc R U . . .
H36C H 0.300514 0.144909 0.651314 0.131 Uiso 1 1 calc R U . . .
C110 C 0.0421(3) 0.2436(4) -0.0183(5) 0.091(4) Uani 1 1 d . . . . .
H11J H 0.039019 0.260213 -0.056432 0.136 Uiso 1 1 calc R U . . .
H11K H 0.032656 0.217427 -0.025000 0.136 Uiso 1 1 calc R U . . .
H11L H 0.059664 0.237225 -0.006565 0.136 Uiso 1 1 calc R U . . .
C60 C -0.0493(2) -0.0557(4) -0.1174(6) 0.089(4) Uani 1 1 d . . . . .
H60A H -0.044075 -0.041907 -0.152432 0.134 Uiso 1 1 calc R U . . .
H60B H -0.057950 -0.035397 -0.095898 0.134 Uiso 1 1 calc R U . . .
H60C H -0.060405 -0.078984 -0.132574 0.134 Uiso 1 1 calc R U . . .
C112 C 0.1492(2) 0.0210(4) 0.4155(6) 0.076(4) Uani 1 1 d . . . . .
H112 H 0.155023 0.043976 0.441740 0.091 Uiso 1 1 calc R U . . .
C21 C 0.3755(3) 0.1398(5) 0.2914(6) 0.098(5) Uani 1 1 d . . . . .
H21 H 0.387388 0.131755 0.267992 0.117 Uiso 1 1 calc R U . . .
C114 C 0.0863(3) -0.1282(4) 0.5244(6) 0.076(4) Uani 1 1 d . . . . .
H114 H 0.080807 -0.142944 0.556557 0.091 Uiso 1 1 calc R U . . .
C62 C 0.1105(3) 0.1576(6) 0.1970(7) 0.105(5) Uani 1 1 d . . . . .
H62 H 0.095809 0.173524 0.184794 0.126 Uiso 1 1 calc R U . . .
C116 C 0.1558(2) 0.0144(4) 0.3578(7) 0.082(4) Uani 1 1 d . . . . .
H116 H 0.166793 0.030381 0.338937 0.098 Uiso 1 1 calc R U . . .
B1 B 0.0373(3) 0.3467(4) -0.0150(5) 0.060(4) Uani 1 1 d . . . . .
H1 H 0.043016 0.332536 -0.050174 0.072 Uiso 1 1 calc R U . . .
C37 C 0.3525(3) 0.1192(4) 0.2920(6) 0.086(4) Uani 1 1 d . . . . .
H37 H 0.346498 0.094911 0.268971 0.104 Uiso 1 1 calc R U . . .
C118 C 0.2249(2) 0.1919(4) -0.0440(6) 0.073(4) Uani 1 1 d . U . . .
C64 C 0.1173(3) 0.5447(5) 0.3596(7) 0.093(4) Uani 1 1 d . . . . .
H64 H 0.103049 0.554343 0.331998 0.112 Uiso 1 1 calc R U . . .
C120 C 0.0274(3) 0.5176(4) 0.3276(7) 0.084(4) Uani 1 1 d . . . . .
H120 H 0.011227 0.528164 0.313112 0.101 Uiso 1 1 calc R U . . .
C26 C 0.0437(3) 0.5379(4) 0.3733(7) 0.083(4) Uani 1 1 d . . . . .
H26 H 0.038242 0.561701 0.392890 0.099 Uiso 1 1 calc R U . . .
C122 C 0.3251(2) 0.1671(4) 0.0347(6) 0.069(3) Uani 1 1 d . . . . .
C66 C 0.2166(2) 0.2205(4) 0.0603(6) 0.081(4) Uani 1 1 d . U . . .
H66A H 0.211957 0.203404 0.093112 0.122 Uiso 1 1 calc R U . . .
H66B H 0.201727 0.232255 0.034311 0.122 Uiso 1 1 calc R U . . .
H66C H 0.227381 0.243414 0.078808 0.122 Uiso 1 1 calc R U . . .
C124 C 0.0924(2) 0.3631(5) -0.0401(6) 0.099(5) Uani 1 1 d . . . . .
H12J H 0.091098 0.332653 -0.035962 0.148 Uiso 1 1 calc R U . . .
H12K H 0.109725 0.371084 -0.035572 0.148 Uiso 1 1 calc R U . . .
H12L H 0.083357 0.371818 -0.080953 0.148 Uiso 1 1 calc R U . . .
N66 N 0.1434(3) 0.5014(5) 0.4262(6) 0.117(4) Uani 1 1 d . . . . .
C38 C 0.0290(3) -0.2842(4) 0.0575(6) 0.098(5) Uani 1 1 d . . . . .
H38A H 0.044764 -0.292577 0.083364 0.147 Uiso 1 1 calc R U . . .
H38B H 0.027478 -0.296931 0.016431 0.147 Uiso 1 1 calc R U . . .
H38C H 0.015455 -0.293735 0.076639 0.147 Uiso 1 1 calc R U . . .
C126 C -0.0021(3) -0.1041(4) -0.1523(5) 0.092(4) Uani 1 1 d . . . . .
H12G H 0.009471 -0.083603 -0.163714 0.138 Uiso 1 1 calc R U . . .
H12H H -0.017695 -0.102767 -0.182231 0.138 Uiso 1 1 calc R U . . .
H12I H 0.004899 -0.132294 -0.152420 0.138 Uiso 1 1 calc R U . . .
C68 C 0.0281(3) 0.2101(3) 0.1123(6) 0.093(4) Uani 1 1 d . . . . .
H68A H 0.044413 0.204164 0.137134 0.139 Uiso 1 1 calc R U . . .
H68B H 0.024622 0.190594 0.077341 0.139 Uiso 1 1 calc R U . . .
H68C H 0.015604 0.206736 0.137954 0.139 Uiso 1 1 calc R U . . .
C128 C 0.3327(2) 0.1608(5) -0.0277(6) 0.097(4) Uani 1 1 d . . . . .
H12A H 0.334956 0.130850 -0.034631 0.146 Uiso 1 1 calc R U . . .
H12B H 0.348197 0.175693 -0.027848 0.146 Uiso 1 1 calc R U . . .
H12C H 0.319828 0.171942 -0.060746 0.146 Uiso 1 1 calc R U . . .
C17 C 0.0951(3) 0.3880(5) 0.5304(7) 0.101(6) Uani 1 1 d . . . . .
H17 H 0.092707 0.368983 0.561881 0.121 Uiso 1 1 calc R U . . .
C130 C 0.1647(3) 0.1397(4) -0.0102(6) 0.078(4) Uani 1 1 d . . . . .
H130 H 0.170093 0.124878 -0.042489 0.093 Uiso 1 1 calc R U . . .
C70 C 0.1846(3) -0.0841(5) 0.2339(7) 0.097(5) Uani 1 1 d . . . . .
N48 N 0.3913(3) 0.2253(6) 0.4529(6) 0.133(6) Uani 1 1 d . . . . .
C132 C 0.1547(2) 0.1179(5) 0.5668(6) 0.101(5) Uani 1 1 d . . . . .
H13A H 0.160464 0.089331 0.577417 0.152 Uiso 1 1 calc R U . . .
H13B H 0.136634 0.118588 0.559742 0.152 Uiso 1 1 calc R U . . .
H13C H 0.161447 0.136935 0.600764 0.152 Uiso 1 1 calc R U . . .
C40 C 0.1310(3) 0.4537(5) 0.3052(7) 0.101(5) Uani 1 1 d . . . . .
H40 H 0.142182 0.476488 0.314373 0.121 Uiso 1 1 calc R U . . .
C134 C 0.1476(3) 0.1714(5) -0.0238(5) 0.087(4) Uani 1 1 d . . . . .
H134 H 0.141777 0.179444 -0.065503 0.104 Uiso 1 1 calc R U . . .
C72 C 0.0823(3) -0.0849(5) -0.0556(6) 0.106(5) Uani 1 1 d . . . . .
H72A H 0.080127 -0.113759 -0.071042 0.159 Uiso 1 1 calc R U . . .
H72B H 0.099579 -0.076682 -0.051523 0.159 Uiso 1 1 calc R U . . .
H72C H 0.071880 -0.066024 -0.084599 0.159 Uiso 1 1 calc R U . . .
C136 C 0.1118(3) 0.3947(5) 0.2654(6) 0.099(5) Uani 1 1 d . . . . .
H136 H 0.107749 0.370326 0.240868 0.119 Uiso 1 1 calc R U . . .
C27 C 0.2126(3) 0.2566(4) 0.2300(6) 0.096(5) Uani 1 1 d . . . . .
H27 H 0.228410 0.267706 0.247022 0.115 Uiso 1 1 calc R U . . .
C138 C 0.0975(3) 0.2811(5) 0.1632(8) 0.107(5) Uani 1 1 d . . . . .
H138 H 0.087952 0.297485 0.185743 0.128 Uiso 1 1 calc R U . . .
C74 C 0.1179(2) 0.4332(5) 0.0618(7) 0.101(5) Uani 1 1 d . . . . .
H74A H 0.117344 0.463713 0.067020 0.151 Uiso 1 1 calc R U . . .
H74B H 0.124871 0.426740 0.025264 0.151 Uiso 1 1 calc R U . . .
H74C H 0.128298 0.420759 0.098510 0.151 Uiso 1 1 calc R U . . .
B3 B 0.2826(3) 0.1256(4) 0.0038(6) 0.063(4) Uani 1 1 d . . . . .
H3 H 0.287521 0.117835 -0.036136 0.075 Uiso 1 1 calc R U . . .
C139 C 0.1096(2) -0.0301(4) 0.0689(7) 0.104(5) Uani 1 1 d . . . . .
H13D H 0.104598 -0.000773 0.070922 0.156 Uiso 1 1 calc R U . . .
H13E H 0.117901 -0.033861 0.033792 0.156 Uiso 1 1 calc R U . . .
H13F H 0.120944 -0.037664 0.107265 0.156 Uiso 1 1 calc R U . . .
C41 C 0.1327(3) 0.4209(7) 0.2654(8) 0.119(6) Uani 1 1 d . . . . .
H41 H 0.145373 0.416538 0.242557 0.142 Uiso 1 1 calc R U . . .
C141 C 0.1705(4) 0.2655(4) 0.1794(6) 0.119(7) Uani 1 1 d . . . . .
H141 H 0.157297 0.283487 0.162395 0.143 Uiso 1 1 calc R U . . .
C76 C 0.1127(3) 0.1198(6) 0.2297(7) 0.116(6) Uani 1 1 d . . . . .
H76 H 0.100104 0.105169 0.244422 0.139 Uiso 1 1 calc R U . . .
C143 C 0.2034(3) 0.2136(4) -0.0889(6) 0.104(5) Uani 1 1 d . U . . .
H14D H 0.209445 0.225181 -0.124230 0.156 Uiso 1 1 calc R U . . .
H14E H 0.196684 0.236334 -0.067084 0.156 Uiso 1 1 calc R U . . .
H14F H 0.190356 0.193076 -0.103533 0.156 Uiso 1 1 calc R U . . .
C22 C 0.3687(3) 0.2678(6) 0.3786(7) 0.102(5) Uani 1 1 d . . . . .
H22 H 0.355105 0.277762 0.348866 0.122 Uiso 1 1 calc R U . . .
C145 C 0.4050(3) 0.2576(8) 0.4352(10) 0.139(9) Uani 1 1 d . . . . .
H145 H 0.421980 0.261038 0.452067 0.166 Uiso 1 1 calc R U . . .
C78 C 0.3597(3) 0.1772(5) 0.5239(6) 0.111(6) Uani 1 1 d . . . . .
H78 H 0.371131 0.199588 0.533907 0.133 Uiso 1 1 calc R U . . .
C147 C 0.3624(2) 0.2116(4) 0.0986(7) 0.098(5) Uani 1 1 d . . . . .
H14G H 0.359851 0.241089 0.108492 0.147 Uiso 1 1 calc R U . . .
H14H H 0.369525 0.210040 0.061426 0.147 Uiso 1 1 calc R U . . .
H14I H 0.373567 0.198463 0.133324 0.147 Uiso 1 1 calc R U . . .
C43 C 0.1261(2) 0.1818(5) 0.4522(7) 0.106(5) Uani 1 1 d . . . . .
H43A H 0.114970 0.170672 0.415699 0.158 Uiso 1 1 calc R U . . .
H43B H 0.128402 0.211942 0.447032 0.158 Uiso 1 1 calc R U . . .
H43C H 0.119042 0.176901 0.489011 0.158 Uiso 1 1 calc R U . . .
C149 C 0.3368(4) 0.1170(6) 0.5532(9) 0.134(8) Uani 1 1 d . . . . .
H149 H 0.333047 0.098262 0.583442 0.160 Uiso 1 1 calc R U . . .
C80 C 0.2745(3) -0.0278(4) 0.0850(7) 0.106(5) Uani 1 1 d . . . . .
H80A H 0.291157 -0.036633 0.104841 0.159 Uiso 1 1 calc R U . . .
H80B H 0.269991 -0.041146 0.044362 0.159 Uiso 1 1 calc R U . . .
H80C H 0.262811 -0.036229 0.110871 0.159 Uiso 1 1 calc R U . . .
C151 C 0.1402(4) 0.5653(6) 0.3736(9) 0.125(6) Uani 1 1 d . . . . .
H151 H 0.144643 0.591674 0.359031 0.150 Uiso 1 1 calc R U . . .
C29 C 0.1547(4) 0.5375(7) 0.4145(10) 0.132(7) Uani 1 1 d . . . . .
H29 H 0.171298 0.543451 0.432892 0.158 Uiso 1 1 calc R U . . .
C153 C 0.1105(3) 0.4221(6) 0.5448(7) 0.111(6) Uani 1 1 d . . . . .
H153 H 0.118137 0.427435 0.586489 0.134 Uiso 1 1 calc R U . . .
C82 C 0.3547(4) 0.1485(7) 0.5698(7) 0.128(8) Uani 1 1 d . . . . .
H82 H 0.363426 0.150646 0.611310 0.154 Uiso 1 1 calc R U . . .
C155 C 0.3919(4) 0.2853(7) 0.3903(10) 0.139(7) Uani 1 1 d . U . . .
H155 H 0.397637 0.309698 0.372794 0.167 Uiso 1 1 calc R U . . .
C45 C 0.1938(4) 0.2820(4) 0.2048(7) 0.128(8) Uani 1 1 d . . . . .
H45 H 0.196377 0.311472 0.204350 0.153 Uiso 1 1 calc R U . . .
C157 C 0.3163(4) -0.0886(6) 0.3209(9) 0.144(8) Uani 1 1 d . U . . .
C84 C 0.0961(3) 0.2795(7) 0.1017(9) 0.154(9) Uani 1 1 d . . . . .
H84 H 0.086159 0.297660 0.072988 0.185 Uiso 1 1 calc R U . . .
C159 C 0.1158(4) 0.2538(6) 0.1853(8) 0.180(11) Uani 1 1 d . . . . .
H159 H 0.122557 0.249403 0.227789 0.215 Uiso 1 1 calc R U . . .
O1 O 0.3146(4) 0.2930(4) 0.2647(7) 0.186(6) Uani 1 1 d G . . . .
H1A H 0.315274 0.308754 0.297002 0.279 Uiso 1 1 d G U . . .
H1B H 0.317378 0.308116 0.234018 0.279 Uiso 1 1 d G U . . .
N68 N 0.3189(5) -0.1223(6) 0.3116(9) 0.229(11) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au4 C16 2.012(13) . ?
Au4 C63 1.989(13) . ?
Au3 C12 1.980(11) . ?
Au3 C70 1.943(17) . ?
Au1 C4 1.978(12) . ?
Au1 C94 2.000(16) . ?
Au2 C11 1.975(13) . ?
Au2 C157 1.938(18) . ?
Fe7 N13 1.942(10) 2 ?
Fe7 N28 1.965(9) . ?
Fe7 N14 1.948(8) . ?
Fe7 N27 2.002(8) . ?
Fe7 N16 1.934(9) . ?
Fe7 N26 1.963(8) . ?
Fe5 N23 1.967(9) . ?
Fe5 N8 1.948(10) . ?
Fe5 N5 1.968(8) . ?
Fe5 N24 2.007(8) . ?
Fe5 N25 1.949(9) . ?
Fe5 N12 1.925(9) . ?
Fe1 N2 2.066(10) 2 ?
Fe1 N1 2.065(9) . ?
Fe1 N18 2.236(10) . ?
Fe1 N19 2.114(10) . ?
Fe1 N17 2.234(9) . ?
Fe1 N4 2.091(11) . ?
Fe4 N29 2.003(8) . ?
Fe4 N50 2.000(8) . ?
Fe4 N61 2.009(9) . ?
Fe4 C5 1.930(10) . ?
Fe4 C6 1.931(12) . ?
Fe4 C7 1.905(11) . ?
Fe2 N39 2.003(9) . ?
Fe2 N44 2.009(8) . ?
Fe2 N62 1.994(8) . ?
Fe2 C2 1.931(13) . ?
Fe2 C1 1.924(11) . ?
Fe2 C3 1.935(12) . ?
Fe3 N6 1.982(10) . ?
Fe3 N20 2.061(8) . ?
Fe3 N9 1.968(9) . ?
Fe3 N22 1.955(10) . ?
Fe3 N21 2.067(11) . ?
Fe3 N11 1.958(11) . ?
Fe8 N54 1.996(9) . ?
Fe8 N51 1.992(9) . ?
Fe8 N53 1.998(8) . ?
Fe8 C13 1.898(12) . ?
Fe8 C14 1.928(11) . ?
Fe8 C15 1.911(14) . ?
Fe6 N36 1.996(8) . ?
Fe6 N59 1.992(9) . ?
Fe6 C8 1.921(13) . ?
Fe6 C9 1.925(11) . ?
Fe6 N34 1.997(8) . ?
Fe6 C10 1.916(13) . ?
N29 N65 1.361(10) . ?
N29 C23 1.336(12) . ?
N13 C13 1.170(12) . ?
N23 C50 1.341(13) . ?
N23 C104 1.340(14) . ?
N2 C2 1.149(12) . ?
N28 N33 1.371(11) . ?
N28 C65 1.338(13) . ?
N33 C18 1.453(12) . ?
N33 C57 1.360(13) . ?
N14 C14 1.158(11) . ?
N36 N69 1.364(10) . ?
N36 C42 1.339(12) . ?
N8 C8 1.151(12) . ?
N39 N46 1.350(10) . ?
N39 C91 1.364(13) . ?
N5 C5 1.138(10) . ?
N41 N62 1.386(10) . ?
N41 C61 1.362(12) . ?
N41 B1 1.519(15) . ?
N42 N54 1.364(10) . ?
N42 C52 1.338(13) . ?
N42 B4 1.530(15) . ?
N44 N49 1.385(10) . ?
N44 C33 1.356(12) . ?
N46 C105 1.323(13) . ?
N46 B1 1.533(15) . ?
N47 N50 1.376(10) . ?
N47 C20 1.344(12) . ?
N47 B2 1.531(15) . ?
N49 C44 1.376(12) . ?
N49 B1 1.521(14) . ?
N50 C79 1.354(12) . ?
N27 C28 1.375(12) . ?
N27 C101 1.335(12) . ?
N1 C1 1.154(12) . ?
N6 C6 1.155(12) . ?
N54 C39 1.347(12) . ?
N16 C16 1.126(13) . ?
N26 C30 1.367(12) . ?
N26 C48 1.340(12) . ?
N20 C46 1.347(12) . ?
N20 C87 1.347(13) . ?
N56 N61 1.359(10) . ?
N56 C121 1.358(13) . ?
N56 B2 1.550(14) . ?
N24 C75 1.361(12) . ?
N24 C95 1.351(12) . ?
N59 N37 1.361(11) . ?
N59 C77 1.356(13) . ?
N61 C49 1.365(13) . ?
N62 C137 1.342(12) . ?
N25 N52 1.356(11) . ?
N25 C107 1.315(14) . ?
N65 C89 1.365(13) . ?
N65 B2 1.531(14) . ?
N67 N22 1.346(12) . ?
N67 C71 1.494(13) . ?
N67 C148 1.364(14) . ?
N69 C59 1.327(13) . ?
N69 B3 1.559(15) . ?
N37 C122 1.336(14) . ?
N37 B3 1.545(15) . ?
N18 C97 1.330(14) . ?
N18 C146 1.347(13) . ?
N9 C9 1.149(11) . ?
N12 C12 1.153(11) . ?
N38 N51 1.359(11) . ?
N38 C56 1.337(13) . ?
N38 B4 1.558(15) . ?
N51 C86 1.370(13) . ?
N32 N34 1.376(11) . ?
N32 C144 1.360(12) . ?
N32 B3 1.531(15) . ?
N52 C131 1.469(14) . ?
N52 C62 1.379(16) . ?
N19 N55 1.356(12) . ?
N19 C136 1.333(14) . ?
N53 N31 1.359(11) . ?
N53 C99 1.366(13) . ?
N17 C69 1.308(12) . ?
N17 C90 1.356(13) . ?
N22 C37 1.337(14) . ?
N40 C18 1.468(12) . ?
N40 N43 1.367(11) . ?
N40 C31 1.366(13) . ?
N55 C85 1.478(13) . ?
N55 C40 1.338(15) . ?
N31 C81 1.349(12) . ?
N31 B4 1.544(16) . ?
N21 C133 1.344(15) . ?
N21 C109 1.327(15) . ?
C18 C28 1.533(13) . ?
C18 C30 1.529(13) . ?
C20 C35 1.361(14) . ?
C20 C47 1.510(14) . ?
C23 C54 1.396(14) . ?
C23 C119 1.487(14) . ?
C28 C135 1.367(13) . ?
C30 C73 1.391(13) . ?
N7 C7 1.135(12) . ?
C33 C93 1.419(14) . ?
C33 C106 1.480(13) . ?
C35 C79 1.386(13) . ?
C35 C36 1.524(14) . ?
N15 C15 1.145(14) . ?
C39 C83 1.502(13) . ?
C39 C115 1.415(14) . ?
N34 C156 1.347(13) . ?
C42 C103 1.399(14) . ?
C42 C117 1.493(13) . ?
C44 C93 1.334(14) . ?
C44 C110 1.532(15) . ?
C46 C71 1.542(14) . ?
C46 C53 1.362(14) . ?
N57 C85 1.456(14) . ?
N57 C64 1.350(15) . ?
N57 N66 1.372(14) . ?
C48 H48 0.9300 . ?
C48 C129 1.376(14) . ?
C50 C131 1.524(16) . ?
C50 C141 1.367(16) . ?
C52 C115 1.407(14) . ?
C52 C123 1.494(14) . ?
C54 C89 1.353(15) . ?
C54 C92 1.498(15) . ?
N43 C112 1.323(14) . ?
N4 C4 1.137(13) . ?
C57 H57 0.9300 . ?
C57 C25 1.358(15) . ?
C59 C103 1.381(15) . ?
C59 C100 1.506(15) . ?
C61 C125 1.359(15) . ?
C61 C140 1.496(14) . ?
C63 N45 1.100(14) . ?
C65 H65 0.9300 . ?
C65 C25 1.397(15) . ?
N3 C3 1.116(13) . ?
C67 H67 0.9300 . ?
C67 C73 1.385(14) . ?
C67 C129 1.369(14) . ?
C69 C85 1.548(14) . ?
C69 C154 1.369(14) . ?
C71 N60 1.468(15) . ?
C71 C133 1.548(16) . ?
C73 H73 0.9300 . ?
C75 C131 1.536(14) . ?
C75 C98 1.378(14) . ?
C77 C111 1.390(15) . ?
C77 C142 1.502(15) . ?
C79 C113 1.473(14) . ?
C81 C127 1.385(15) . ?
C81 C126 1.467(15) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C85 C97 1.544(15) . ?
C86 C108 1.470(14) . ?
C86 C55 1.393(15) . ?
N60 N48 1.372(15) . ?
N60 C22 1.345(17) . ?
C89 C51 1.507(15) . ?
C91 C152 1.384(15) . ?
C91 C19 1.503(14) . ?
C93 C68 1.511(14) . ?
C95 H95 0.9300 . ?
C95 C130 1.367(14) . ?
C97 C58 1.388(16) . ?
C99 C127 1.390(15) . ?
C99 C160 1.507(15) . ?
C101 H101 0.9300 . ?
C101 C114 1.362(14) . ?
C103 C80 1.515(15) . ?
C105 C152 1.359(15) . ?
C105 C124 1.516(15) . ?
C106 H10G 0.9600 . ?
C106 H10H 0.9600 . ?
C106 H10I 0.9600 . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
N11 C11 1.117(13) . ?
C111 C122 1.366(16) . ?
C111 C147 1.519(15) . ?
N35 C131 1.478(14) . ?
N35 N30 1.275(13) . ?
N35 C159 1.322(16) . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C115 C38 1.517(15) . ?
C117 H11D 0.9600 . ?
C117 H11E 0.9600 . ?
C117 H11F 0.9600 . ?
C119 H11G 0.9600 . ?
C119 H11H 0.9600 . ?
C119 H11I 0.9600 . ?
C121 C32 1.405(15) . ?
C121 C132 1.468(15) . ?
B2 H2 0.9800 . ?
C123 H12D 0.9600 . ?
C123 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C125 C137 1.397(14) . ?
C125 C34 1.520(15) . ?
C127 C60 1.504(15) . ?
C129 H129 0.9300 . ?
C133 C78 1.388(16) . ?
C135 H135 0.9300 . ?
C135 C96 1.385(14) . ?
C137 C88 1.513(15) . ?
N63 C94 1.082(15) . ?
C140 H14J 0.9600 . ?
C140 H14K 0.9600 . ?
C140 H14L 0.9600 . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C144 C150 1.469(15) . ?
C144 C118 1.403(16) . ?
C146 H146 0.9300 . ?
C146 C17 1.355(18) . ?
C148 H148 0.9300 . ?
C148 C21 1.338(18) . ?
N10 C10 1.150(13) . ?
C150 H15A 0.9600 . ?
C150 H15B 0.9600 . ?
C150 H15C 0.9600 . ?
N64 C70 1.091(16) . ?
C152 C74 1.517(16) . ?
C154 H154 0.9300 . ?
C154 C26 1.378(16) . ?
C156 C118 1.381(15) . ?
C156 C66 1.483(15) . ?
C158 H158 0.9300 . ?
C158 C87 1.383(15) . ?
C158 C102 1.363(15) . ?
C160 H16A 0.9600 . ?
C160 H16B 0.9600 . ?
C160 H16C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C87 H87 0.9300 . ?
C31 H31 0.9300 . ?
C31 C116 1.362(15) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C49 C24 1.490(14) . ?
C49 C32 1.387(15) . ?
C90 H90 0.9300 . ?
C90 C120 1.375(16) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C32 C43 1.541(16) . ?
C96 H96 0.9300 . ?
C96 C114 1.373(15) . ?
C53 H53 0.9300 . ?
C53 C102 1.374(15) . ?
C98 H98 0.9300 . ?
C98 C134 1.399(16) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C55 C56 1.407(16) . ?
C55 C139 1.532(16) . ?
C102 H102 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C104 H104 0.9300 . ?
C104 C27 1.355(15) . ?
N30 C84 1.343(17) . ?
C56 C72 1.470(15) . ?
B4 H4 0.9800 . ?
C25 H25 0.9300 . ?
C107 H107 0.9300 . ?
C107 C76 1.370(17) . ?
C58 H58 0.9300 . ?
C58 C153 1.371(19) . ?
C109 H109 0.9300 . ?
C109 C149 1.37(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C110 H11J 0.9600 . ?
C110 H11K 0.9600 . ?
C110 H11L 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C112 H112 0.9300 . ?
C112 C116 1.379(16) . ?
C21 H21 0.9300 . ?
C21 C37 1.407(18) . ?
C114 H114 0.9300 . ?
C62 H62 0.9300 . ?
C62 C76 1.368(18) . ?
C116 H116 0.9300 . ?
B1 H1 0.9800 . ?
C37 H37 0.9300 . ?
C118 C143 1.524(15) . ?
C64 H64 0.9300 . ?
C64 C151 1.376(18) . ?
C120 H120 0.9300 . ?
C120 C26 1.348(16) . ?
C26 H26 0.9300 . ?
C122 C128 1.498(16) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C124 H12J 0.9600 . ?
C124 H12K 0.9600 . ?
C124 H12L 0.9600 . ?
N66 C29 1.328(19) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C126 H12G 0.9600 . ?
C126 H12H 0.9600 . ?
C126 H12I 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C128 H12A 0.9600 . ?
C128 H12B 0.9600 . ?
C128 H12C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C153 1.35(2) . ?
C130 H130 0.9300 . ?
C130 C134 1.347(16) . ?
N48 C145 1.35(2) . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.35(2) . ?
C134 H134 0.9300 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C136 H136 0.9300 . ?
C136 C41 1.40(2) . ?
C27 H27 0.9300 . ?
C27 C45 1.322(19) . ?
C138 H138 0.9300 . ?
C138 C84 1.316(19) . ?
C138 C159 1.324(18) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
B3 H3 0.9800 . ?
C139 H13D 0.9600 . ?
C139 H13E 0.9600 . ?
C139 H13F 0.9600 . ?
C41 H41 0.9300 . ?
C141 H141 0.9300 . ?
C141 C45 1.38(2) . ?
C76 H76 0.9300 . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C22 H22 0.9300 . ?
C22 C155 1.35(2) . ?
C145 H145 0.9300 . ?
C145 C155 1.39(2) . ?
C78 H78 0.9300 . ?
C78 C82 1.40(2) . ?
C147 H14G 0.9600 . ?
C147 H14H 0.9600 . ?
C147 H14I 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C149 H149 0.9300 . ?
C149 C82 1.38(2) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C151 H151 0.9300 . ?
C151 C29 1.37(2) . ?
C29 H29 0.9300 . ?
C153 H153 0.9300 . ?
C82 H82 0.9300 . ?
C155 H155 0.9300 . ?
C45 H45 0.9300 . ?
C157 N68 1.09(2) . ?
C84 H84 0.9300 . ?
C159 H159 0.9300 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8494 . ?

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
C63 Au4 C16 178.3(5) . . ?
C70 Au3 C12 175.8(6) . . ?
C4 Au1 C94 175.7(6) . . ?
C157 Au2 C11 178.8(6) . . ?
N13 Fe7 N28 178.2(3) 2 . ?
N13 Fe7 N14 90.9(3) 2 . ?
N13 Fe7 N27 92.3(3) 2 . ?
N13 Fe7 N26 91.7(3) 2 . ?
N28 Fe7 N27 86.1(3) . . ?
N14 Fe7 N28 90.8(3) . . ?
N14 Fe7 N27 173.3(3) . . ?
N14 Fe7 N26 88.5(3) . . ?
N16 Fe7 N13 90.8(4) . 2 ?
N16 Fe7 N28 88.6(4) . . ?
N16 Fe7 N14 91.4(3) . . ?
N16 Fe7 N27 94.4(4) . . ?
N16 Fe7 N26 177.5(4) . . ?
N26 Fe7 N28 88.9(4) . . ?
N26 Fe7 N27 85.6(3) . . ?
N23 Fe5 N5 89.6(3) . . ?
N23 Fe5 N24 85.3(3) . . ?
N8 Fe5 N23 90.1(4) . . ?
N8 Fe5 N5 90.6(3) . . ?
N8 Fe5 N24 91.7(3) . . ?
N8 Fe5 N25 177.4(4) . . ?
N5 Fe5 N24 174.4(3) . . ?
N25 Fe5 N23 88.9(4) . . ?
N25 Fe5 N5 91.8(4) . . ?
N25 Fe5 N24 85.8(4) . . ?
N12 Fe5 N23 177.8(4) . . ?
N12 Fe5 N8 91.7(3) . . ?
N12 Fe5 N5 89.3(3) . . ?
N12 Fe5 N24 95.7(4) . . ?
N12 Fe5 N25 89.2(4) . . ?
N2 Fe1 N18 91.8(4) 2 . ?
N2 Fe1 N19 168.8(4) 2 . ?
N2 Fe1 N17 93.2(4) 2 . ?
N2 Fe1 N4 93.2(4) 2 . ?
N1 Fe1 N2 94.8(4) . 2 ?
N1 Fe1 N18 171.4(4) . . ?
N1 Fe1 N19 94.8(4) . . ?
N1 Fe1 N17 91.0(3) . . ?
N1 Fe1 N4 91.6(4) . . ?
N19 Fe1 N18 78.2(4) . . ?
N19 Fe1 N17 80.8(4) . . ?
N17 Fe1 N18 83.0(3) . . ?
N4 Fe1 N18 93.7(4) . . ?
N4 Fe1 N19 92.4(4) . . ?
N4 Fe1 N17 172.9(4) . . ?
N29 Fe4 N61 89.0(3) . . ?
N50 Fe4 N29 90.4(3) . . ?
N50 Fe4 N61 89.2(3) . . ?
C5 Fe4 N29 92.9(3) . . ?
C5 Fe4 N50 176.5(4) . . ?
C5 Fe4 N61 91.9(4) . . ?
C5 Fe4 C6 89.4(4) . . ?
C6 Fe4 N29 93.4(4) . . ?
C6 Fe4 N50 89.3(4) . . ?
C6 Fe4 N61 177.2(4) . . ?
C7 Fe4 N29 177.4(4) . . ?
C7 Fe4 N50 91.7(4) . . ?
C7 Fe4 N61 89.6(4) . . ?
C7 Fe4 C5 84.9(4) . . ?
C7 Fe4 C6 88.0(4) . . ?
N39 Fe2 N44 90.3(4) . . ?
N62 Fe2 N39 88.1(3) . . ?
N62 Fe2 N44 90.1(3) . . ?
C2 Fe2 N39 175.9(4) . . ?
C2 Fe2 N44 93.8(4) . . ?
C2 Fe2 N62 92.3(4) . . ?
C2 Fe2 C3 86.3(5) . . ?
C1 Fe2 N39 91.3(4) . . ?
C1 Fe2 N44 91.8(4) . . ?
C1 Fe2 N62 178.0(4) . . ?
C1 Fe2 C2 88.1(4) . . ?
C1 Fe2 C3 87.1(5) . . ?
C3 Fe2 N39 89.7(4) . . ?
C3 Fe2 N44 178.9(5) . . ?
C3 Fe2 N62 91.0(4) . . ?
N6 Fe3 N20 91.0(3) . . ?
N6 Fe3 N21 94.9(4) . . ?
N20 Fe3 N21 84.6(4) . . ?
N9 Fe3 N6 90.8(4) . . ?
N9 Fe3 N20 90.9(3) . . ?
N9 Fe3 N21 172.8(4) . . ?
N22 Fe3 N6 178.5(4) . . ?
N22 Fe3 N20 87.9(4) . . ?
N22 Fe3 N9 90.2(4) . . ?
N22 Fe3 N21 84.0(4) . . ?
N22 Fe3 N11 89.9(4) . . ?
N11 Fe3 N6 91.2(4) . . ?
N11 Fe3 N20 177.4(4) . . ?
N11 Fe3 N9 90.6(4) . . ?
N11 Fe3 N21 93.6(4) . . ?
N54 Fe8 N53 90.8(3) . . ?
N51 Fe8 N54 88.1(4) . . ?
N51 Fe8 N53 89.8(3) . . ?
C13 Fe8 N54 94.3(4) . . ?
C13 Fe8 N51 177.5(4) . . ?
C13 Fe8 N53 90.0(4) . . ?
C13 Fe8 C14 88.2(4) . . ?
C13 Fe8 C15 84.5(5) . . ?
C14 Fe8 N54 92.0(4) . . ?
C14 Fe8 N51 91.9(4) . . ?
C14 Fe8 N53 176.8(4) . . ?
C15 Fe8 N54 178.7(5) . . ?
C15 Fe8 N51 93.0(5) . . ?
C15 Fe8 N53 89.8(4) . . ?
C15 Fe8 C14 87.4(5) . . ?
N36 Fe6 N34 91.7(4) . . ?
N59 Fe6 N36 88.8(4) . . ?
N59 Fe6 N34 89.3(4) . . ?
C8 Fe6 N36 91.7(4) . . ?
C8 Fe6 N59 179.0(4) . . ?
C8 Fe6 C9 87.6(4) . . ?
C8 Fe6 N34 89.9(4) . . ?
C9 Fe6 N36 93.3(4) . . ?
C9 Fe6 N59 93.1(4) . . ?
C9 Fe6 N34 174.5(4) . . ?
C10 Fe6 N36 175.6(4) . . ?
C10 Fe6 N59 91.7(5) . . ?
C10 Fe6 C8 87.8(5) . . ?
C10 Fe6 C9 82.3(4) . . ?
C10 Fe6 N34 92.7(4) . . ?
N65 N29 Fe4 116.9(6) . . ?
C23 N29 Fe4 134.9(7) . . ?
C23 N29 N65 108.0(8) . . ?
C13 N13 Fe7 175.5(9) . 2 ?
C50 N23 Fe5 120.6(8) . . ?
C104 N23 Fe5 121.1(9) . . ?
C104 N23 C50 117.8(10) . . ?
C2 N2 Fe1 171.7(9) . 2 ?
N33 N28 Fe7 120.6(7) . . ?
C65 N28 Fe7 130.4(8) . . ?
C65 N28 N33 105.7(9) . . ?
N28 N33 C18 116.4(9) . . ?
C57 N33 N28 110.4(9) . . ?
C57 N33 C18 132.3(10) . . ?
C14 N14 Fe7 168.9(8) . . ?
N69 N36 Fe6 117.1(6) . . ?
C42 N36 Fe6 136.4(7) . . ?
C42 N36 N69 106.2(8) . . ?
C8 N8 Fe5 172.1(9) . . ?
N46 N39 Fe2 118.9(7) . . ?
N46 N39 C91 106.2(9) . . ?
C91 N39 Fe2 134.9(8) . . ?
C5 N5 Fe5 169.6(8) . . ?
N62 N41 B1 117.3(8) . . ?
C61 N41 N62 107.9(9) . . ?
C61 N41 B1 134.8(9) . . ?
N54 N42 B4 119.6(9) . . ?
C52 N42 N54 110.0(9) . . ?
C52 N42 B4 130.2(9) . . ?
N49 N44 Fe2 116.9(6) . . ?
C33 N44 Fe2 135.8(7) . . ?
C33 N44 N49 107.0(8) . . ?
N39 N46 B1 116.7(9) . . ?
C105 N46 N39 110.3(9) . . ?
C105 N46 B1 133.1(10) . . ?
N50 N47 B2 118.1(8) . . ?
C20 N47 N50 109.6(9) . . ?
C20 N47 B2 132.3(9) . . ?
N44 N49 B1 117.5(8) . . ?
C44 N49 N44 108.2(8) . . ?
C44 N49 B1 134.3(9) . . ?
N47 N50 Fe4 117.6(6) . . ?
C79 N50 Fe4 135.2(7) . . ?
C79 N50 N47 106.8(8) . . ?
C28 N27 Fe7 122.3(7) . . ?
C101 N27 Fe7 119.1(7) . . ?
C101 N27 C28 118.3(9) . . ?
C1 N1 Fe1 175.6(9) . . ?
C6 N6 Fe3 172.4(9) . . ?
N42 N54 Fe8 117.1(7) . . ?
C39 N54 Fe8 135.4(7) . . ?
C39 N54 N42 107.4(9) . . ?
C16 N16 Fe7 171.5(10) . . ?
C30 N26 Fe7 119.6(7) . . ?
C48 N26 Fe7 122.1(7) . . ?
C48 N26 C30 118.2(9) . . ?
C46 N20 Fe3 120.4(7) . . ?
C87 N20 Fe3 120.3(8) . . ?
C87 N20 C46 116.7(9) . . ?
N61 N56 B2 118.1(9) . . ?
C121 N56 N61 110.8(9) . . ?
C121 N56 B2 131.1(9) . . ?
C75 N24 Fe5 124.1(7) . . ?
C95 N24 Fe5 118.2(7) . . ?
C95 N24 C75 117.7(9) . . ?
N37 N59 Fe6 117.2(7) . . ?
C77 N59 Fe6 136.6(8) . . ?
C77 N59 N37 105.5(9) . . ?
N56 N61 Fe4 117.8(7) . . ?
N56 N61 C49 106.9(8) . . ?
C49 N61 Fe4 134.8(8) . . ?
N41 N62 Fe2 117.3(6) . . ?
C137 N62 Fe2 135.3(7) . . ?
C137 N62 N41 107.3(8) . . ?
N52 N25 Fe5 120.3(8) . . ?
C107 N25 Fe5 132.2(9) . . ?
C107 N25 N52 107.0(10) . . ?
N29 N65 C89 108.4(9) . . ?
N29 N65 B2 119.5(9) . . ?
C89 N65 B2 132.0(10) . . ?
N22 N67 C71 119.4(10) . . ?
N22 N67 C148 110.8(11) . . ?
C148 N67 C71 129.1(12) . . ?
N36 N69 B3 119.3(9) . . ?
C59 N69 N36 111.0(9) . . ?
C59 N69 B3 129.7(10) . . ?
N59 N37 B3 119.4(9) . . ?
C122 N37 N59 110.6(9) . . ?
C122 N37 B3 130.0(10) . . ?
C97 N18 Fe1 124.6(7) . . ?
C97 N18 C146 118.4(11) . . ?
C146 N18 Fe1 117.0(10) . . ?
C9 N9 Fe3 169.2(9) . . ?
N5 C5 Fe4 175.9(9) . . ?
C12 N12 Fe5 167.6(9) . . ?
N51 N38 B4 118.7(9) . . ?
C56 N38 N51 110.2(10) . . ?
C56 N38 B4 131.0(10) . . ?
N38 N51 Fe8 117.6(7) . . ?
N38 N51 C86 107.5(9) . . ?
C86 N51 Fe8 134.1(8) . . ?
N34 N32 B3 118.8(8) . . ?
C144 N32 N34 109.9(9) . . ?
C144 N32 B3 131.2(10) . . ?
N25 N52 C131 117.5(10) . . ?
N25 N52 C62 108.6(11) . . ?
C62 N52 C131 132.9(12) . . ?
N55 N19 Fe1 120.1(7) . . ?
C136 N19 Fe1 132.5(11) . . ?
C136 N19 N55 106.5(11) . . ?
N31 N53 Fe8 118.3(7) . . ?
N31 N53 C99 104.8(8) . . ?
C99 N53 Fe8 136.5(8) . . ?
C69 N17 Fe1 118.3(7) . . ?
C69 N17 C90 117.7(10) . . ?
C90 N17 Fe1 116.3(8) . . ?
N67 N22 Fe3 120.3(7) . . ?
C37 N22 Fe3 133.0(11) . . ?
C37 N22 N67 106.6(11) . . ?
N43 N40 C18 121.1(9) . . ?
C31 N40 C18 126.3(9) . . ?
C31 N40 N43 109.5(9) . . ?
N19 N55 C85 121.5(10) . . ?
C40 N55 N19 110.6(11) . . ?
C40 N55 C85 127.2(13) . . ?
N53 N31 B4 118.2(8) . . ?
C81 N31 N53 112.7(9) . . ?
C81 N31 B4 129.1(10) . . ?
C133 N21 Fe3 123.8(8) . . ?
C109 N21 Fe3 118.3(11) . . ?
C109 N21 C133 118.0(12) . . ?
N33 C18 N40 106.2(8) . . ?
N33 C18 C28 108.5(8) . . ?
N33 C18 C30 112.1(8) . . ?
N40 C18 C28 115.5(8) . . ?
N40 C18 C30 106.7(8) . . ?
C30 C18 C28 107.9(8) . . ?
N47 C20 C35 107.6(9) . . ?
N47 C20 C47 123.5(11) . . ?
C35 C20 C47 128.8(10) . . ?
N8 C8 Fe6 176.6(10) . . ?
N29 C23 C54 108.6(9) . . ?
N29 C23 C119 124.2(10) . . ?
C54 C23 C119 127.2(11) . . ?
N9 C9 Fe6 173.7(10) . . ?
N2 C2 Fe2 176.3(10) . . ?
N13 C13 Fe8 173.0(10) . . ?
N27 C28 C18 112.8(8) . . ?
C135 C28 N27 120.5(10) . . ?
C135 C28 C18 126.6(10) . . ?
N26 C30 C18 116.8(9) . . ?
N26 C30 C73 119.7(10) . . ?
C73 C30 C18 123.2(10) . . ?
N6 C6 Fe4 176.0(9) . . ?
N44 C33 C93 108.6(9) . . ?
N44 C33 C106 122.9(10) . . ?
C93 C33 C106 128.5(10) . . ?
C20 C35 C79 107.7(10) . . ?
C20 C35 C36 127.0(10) . . ?
C79 C35 C36 125.3(11) . . ?
N14 C14 Fe8 174.6(9) . . ?
N12 C12 Au3 169.9(9) . . ?
N54 C39 C83 124.2(10) . . ?
N54 C39 C115 109.7(10) . . ?
C115 C39 C83 126.1(10) . . ?
N32 N34 Fe6 117.1(7) . . ?
C156 N34 Fe6 135.5(8) . . ?
C156 N34 N32 107.0(8) . . ?
N1 C1 Fe2 176.9(10) . . ?
N36 C42 C103 109.5(9) . . ?
N36 C42 C117 123.1(9) . . ?
C103 C42 C117 127.3(10) . . ?
N49 C44 C110 120.8(10) . . ?
C93 C44 N49 109.5(10) . . ?
C93 C44 C110 129.7(11) . . ?
N20 C46 C71 114.8(10) . . ?
N20 C46 C53 122.1(10) . . ?
C53 C46 C71 122.2(11) . . ?
C64 N57 C85 125.3(11) . . ?
C64 N57 N66 112.1(12) . . ?
N66 N57 C85 119.3(12) . . ?
N26 C48 H48 118.2 . . ?
N26 C48 C129 123.6(10) . . ?
C129 C48 H48 118.2 . . ?
N23 C50 C131 116.4(10) . . ?
N23 C50 C141 120.6(13) . . ?
C141 C50 C131 122.6(13) . . ?
N42 C52 C115 108.7(10) . . ?
N42 C52 C123 124.4(11) . . ?
C115 C52 C123 126.9(11) . . ?
C23 C54 C92 127.9(11) . . ?
C89 C54 C23 106.7(10) . . ?
C89 C54 C92 125.2(11) . . ?
N16 C16 Au4 173.2(11) . . ?
C112 N43 N40 104.5(10) . . ?
C4 N4 Fe1 162.9(11) . . ?
N33 C57 H57 126.4 . . ?
C25 C57 N33 107.3(11) . . ?
C25 C57 H57 126.4 . . ?
N69 C59 C103 107.7(9) . . ?
N69 C59 C100 124.6(11) . . ?
C103 C59 C100 127.6(12) . . ?
N41 C61 C140 120.6(11) . . ?
C125 C61 N41 109.3(10) . . ?
C125 C61 C140 130.1(10) . . ?
N45 C63 Au4 174.1(14) . . ?
N28 C65 H65 124.9 . . ?
N28 C65 C25 110.1(11) . . ?
C25 C65 H65 124.9 . . ?
C73 C67 H67 121.1 . . ?
C129 C67 H67 121.1 . . ?
C129 C67 C73 117.9(11) . . ?
N17 C69 C85 116.7(10) . . ?
N17 C69 C154 123.6(11) . . ?
C154 C69 C85 119.3(10) . . ?
N67 C71 C46 113.8(9) . . ?
N67 C71 C133 109.3(10) . . ?
C46 C71 C133 104.4(9) . . ?
N60 C71 N67 104.3(9) . . ?
N60 C71 C46 106.7(10) . . ?
N60 C71 C133 118.6(10) . . ?
C30 C73 H73 119.3 . . ?
C67 C73 C30 121.3(11) . . ?
C67 C73 H73 119.3 . . ?
N24 C75 C131 110.9(9) . . ?
N24 C75 C98 121.8(10) . . ?
C98 C75 C131 127.2(11) . . ?
N59 C77 C111 109.9(10) . . ?
N59 C77 C142 123.9(11) . . ?
C111 C77 C142 126.2(12) . . ?
N50 C79 C35 108.2(10) . . ?
N50 C79 C113 124.2(9) . . ?
C35 C79 C113 127.6(10) . . ?
N31 C81 C127 105.8(10) . . ?
N31 C81 C126 125.5(12) . . ?
C127 C81 C126 128.6(11) . . ?
C39 C83 H83A 109.5 . . ?
C39 C83 H83B 109.5 . . ?
C39 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N55 C85 C69 112.7(8) . . ?
N55 C85 C97 110.0(9) . . ?
N57 C85 N55 105.5(9) . . ?
N57 C85 C69 108.8(9) . . ?
N57 C85 C97 116.1(10) . . ?
C97 C85 C69 103.9(9) . . ?
N51 C86 C108 125.2(11) . . ?
N51 C86 C55 108.4(10) . . ?
C55 C86 C108 126.4(11) . . ?
N48 N60 C71 119.0(14) . . ?
C22 N60 C71 125.3(12) . . ?
C22 N60 N48 112.1(13) . . ?
N7 C7 Fe4 176.6(11) . . ?
N65 C89 C51 121.4(11) . . ?
C54 C89 N65 108.2(10) . . ?
C54 C89 C51 130.4(11) . . ?
N39 C91 C152 108.6(10) . . ?
N39 C91 C19 125.5(11) . . ?
C152 C91 C19 125.8(12) . . ?
C33 C93 C68 125.6(11) . . ?
C44 C93 C33 106.8(10) . . ?
C44 C93 C68 127.6(11) . . ?
N24 C95 H95 118.5 . . ?
N24 C95 C130 122.9(11) . . ?
C130 C95 H95 118.5 . . ?
N18 C97 C85 114.3(10) . . ?
N18 C97 C58 121.6(12) . . ?
C58 C97 C85 124.1(13) . . ?
N53 C99 C127 109.6(11) . . ?
N53 C99 C160 124.3(10) . . ?
C127 C99 C160 125.9(11) . . ?
N27 C101 H101 118.2 . . ?
N27 C101 C114 123.6(11) . . ?
C114 C101 H101 118.2 . . ?
C42 C103 C80 126.6(12) . . ?
C59 C103 C42 105.6(10) . . ?
C59 C103 C80 127.8(11) . . ?
N46 C105 C152 108.9(10) . . ?
N46 C105 C124 122.0(11) . . ?
C152 C105 C124 129.1(12) . . ?
C33 C106 H10G 109.5 . . ?
C33 C106 H10H 109.5 . . ?
C33 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C86 C108 H10D 109.5 . . ?
C86 C108 H10E 109.5 . . ?
C86 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C11 N11 Fe3 172.7(12) . . ?
N4 C4 Au1 172.8(11) . . ?
C77 C111 C147 124.6(13) . . ?
C122 C111 C77 105.6(11) . . ?
C122 C111 C147 129.9(13) . . ?
N30 N35 C131 127.1(11) . . ?
N30 N35 C159 109.4(11) . . ?
C159 N35 C131 123.4(11) . . ?
C79 C113 H11A 109.5 . . ?
C79 C113 H11B 109.5 . . ?
C79 C113 H11C 109.5 . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C39 C115 C38 127.9(11) . . ?
C52 C115 C39 104.1(10) . . ?
C52 C115 C38 128.0(11) . . ?
C42 C117 H11D 109.5 . . ?
C42 C117 H11E 109.5 . . ?
C42 C117 H11F 109.5 . . ?
H11D C117 H11E 109.5 . . ?
H11D C117 H11F 109.5 . . ?
H11E C117 H11F 109.5 . . ?
C23 C119 H11G 109.5 . . ?
C23 C119 H11H 109.5 . . ?
C23 C119 H11I 109.5 . . ?
H11G C119 H11H 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
N56 C121 C32 106.6(10) . . ?
N56 C121 C132 122.3(11) . . ?
C32 C121 C132 131.0(12) . . ?
N47 B2 N56 107.6(9) . . ?
N47 B2 N65 109.0(9) . . ?
N47 B2 H2 110.7 . . ?
N56 B2 H2 110.7 . . ?
N65 B2 N56 108.2(8) . . ?
N65 B2 H2 110.7 . . ?
C52 C123 H12D 109.5 . . ?
C52 C123 H12E 109.5 . . ?
C52 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C61 C125 C137 106.1(10) . . ?
C61 C125 C34 126.9(11) . . ?
C137 C125 C34 127.0(12) . . ?
C81 C127 C99 107.0(11) . . ?
C81 C127 C60 126.1(12) . . ?
C99 C127 C60 126.9(13) . . ?
C48 C129 H129 120.4 . . ?
C67 C129 C48 119.2(11) . . ?
C67 C129 H129 120.4 . . ?
N52 C131 C50 113.1(9) . . ?
N52 C131 C75 110.2(10) . . ?
N52 C131 N35 104.2(10) . . ?
C50 C131 C75 105.9(10) . . ?
N35 C131 C50 107.4(10) . . ?
N35 C131 C75 116.2(9) . . ?
N21 C133 C71 112.5(10) . . ?
N21 C133 C78 123.8(13) . . ?
C78 C133 C71 123.4(15) . . ?
C28 C135 H135 120.1 . . ?
C28 C135 C96 119.8(11) . . ?
C96 C135 H135 120.1 . . ?
N62 C137 C125 109.5(10) . . ?
N62 C137 C88 124.3(10) . . ?
C125 C137 C88 126.1(11) . . ?
N11 C11 Au2 176.0(14) . . ?
C61 C140 H14J 109.5 . . ?
C61 C140 H14K 109.5 . . ?
C61 C140 H14L 109.5 . . ?
H14J C140 H14K 109.5 . . ?
H14J C140 H14L 109.5 . . ?
H14K C140 H14L 109.5 . . ?
C77 C142 H14A 109.5 . . ?
C77 C142 H14B 109.5 . . ?
C77 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
N32 C144 C150 124.2(12) . . ?
N32 C144 C118 106.6(10) . . ?
C118 C144 C150 129.2(11) . . ?
N18 C146 H146 118.9 . . ?
N18 C146 C17 122.2(15) . . ?
C17 C146 H146 118.9 . . ?
N67 C148 H148 126.6 . . ?
C21 C148 N67 106.8(14) . . ?
C21 C148 H148 126.6 . . ?
C144 C150 H15A 109.5 . . ?
C144 C150 H15B 109.5 . . ?
C144 C150 H15C 109.5 . . ?
H15A C150 H15B 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C91 C152 C74 127.3(12) . . ?
C105 C152 C91 106.0(11) . . ?
C105 C152 C74 126.7(12) . . ?
C69 C154 H154 121.6 . . ?
C69 C154 C26 116.8(11) . . ?
C26 C154 H154 121.6 . . ?
N34 C156 C118 109.7(11) . . ?
N34 C156 C66 124.7(10) . . ?
C118 C156 C66 125.4(12) . . ?
C87 C158 H158 120.8 . . ?
C102 C158 H158 120.8 . . ?
C102 C158 C87 118.4(12) . . ?
C99 C160 H16A 109.5 . . ?
C99 C160 H16B 109.5 . . ?
C99 C160 H16C 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C91 C19 H19A 109.5 . . ?
C91 C19 H19B 109.5 . . ?
C91 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C3 Fe2 175.7(11) . . ?
C20 C47 H47A 109.5 . . ?
C20 C47 H47B 109.5 . . ?
C20 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N20 C87 C158 123.2(11) . . ?
N20 C87 H87 118.4 . . ?
C158 C87 H87 118.4 . . ?
N40 C31 H31 125.6 . . ?
C116 C31 N40 108.7(11) . . ?
C116 C31 H31 125.6 . . ?
C137 C88 H88A 109.5 . . ?
C137 C88 H88B 109.5 . . ?
C137 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N61 C49 C24 125.7(11) . . ?
N61 C49 C32 109.2(10) . . ?
C32 C49 C24 125.0(11) . . ?
N17 C90 H90 118.9 . . ?
N17 C90 C120 122.2(11) . . ?
C120 C90 H90 118.9 . . ?
C49 C24 H24A 109.5 . . ?
C49 C24 H24B 109.5 . . ?
C49 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C54 C92 H92A 109.5 . . ?
C54 C92 H92B 109.5 . . ?
C54 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C89 C51 H51A 109.5 . . ?
C89 C51 H51B 109.5 . . ?
C89 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N63 C94 Au1 175.4(16) . . ?
C121 C32 C43 127.9(12) . . ?
C49 C32 C121 106.5(11) . . ?
C49 C32 C43 125.6(12) . . ?
C135 C96 H96 120.2 . . ?
C114 C96 C135 119.6(11) . . ?
C114 C96 H96 120.2 . . ?
C46 C53 H53 119.9 . . ?
C46 C53 C102 120.2(11) . . ?
C102 C53 H53 119.9 . . ?
C75 C98 H98 120.9 . . ?
C75 C98 C134 118.2(11) . . ?
C134 C98 H98 120.9 . . ?
N15 C15 Fe8 176.9(12) . . ?
C59 C100 H10A 109.5 . . ?
C59 C100 H10B 109.5 . . ?
C59 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C86 C55 C56 105.9(11) . . ?
C86 C55 C139 125.6(13) . . ?
C56 C55 C139 128.4(12) . . ?
C158 C102 C53 118.7(12) . . ?
C158 C102 H102 120.7 . . ?
C53 C102 H102 120.7 . . ?
C125 C34 H34A 109.5 . . ?
C125 C34 H34B 109.5 . . ?
C125 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N23 C104 H104 118.3 . . ?
N23 C104 C27 123.5(13) . . ?
C27 C104 H104 118.3 . . ?
N35 N30 C84 105.4(12) . . ?
N38 C56 C55 107.9(11) . . ?
N38 C56 C72 122.9(12) . . ?
C55 C56 C72 129.0(12) . . ?
N10 C10 Fe6 176.5(11) . . ?
N42 B4 N38 106.7(9) . . ?
N42 B4 N31 109.1(9) . . ?
N42 B4 H4 111.2 . . ?
N38 B4 H4 111.2 . . ?
N31 B4 N38 107.2(10) . . ?
N31 B4 H4 111.2 . . ?
C57 C25 C65 106.4(11) . . ?
C57 C25 H25 126.8 . . ?
C65 C25 H25 126.8 . . ?
N25 C107 H107 124.3 . . ?
N25 C107 C76 111.3(13) . . ?
C76 C107 H107 124.3 . . ?
C97 C58 H58 120.7 . . ?
C153 C58 C97 118.5(15) . . ?
C153 C58 H58 120.7 . . ?
N21 C109 H109 118.5 . . ?
N21 C109 C149 122.9(18) . . ?
C149 C109 H109 118.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C44 C110 H11J 109.5 . . ?
C44 C110 H11K 109.5 . . ?
C44 C110 H11L 109.5 . . ?
H11J C110 H11K 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
C127 C60 H60A 109.5 . . ?
C127 C60 H60B 109.5 . . ?
C127 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N43 C112 H112 123.3 . . ?
N43 C112 C116 113.5(12) . . ?
C116 C112 H112 123.3 . . ?
C148 C21 H21 126.3 . . ?
C148 C21 C37 107.3(13) . . ?
C37 C21 H21 126.3 . . ?
C101 C114 C96 118.3(11) . . ?
C101 C114 H114 120.9 . . ?
C96 C114 H114 120.9 . . ?
N52 C62 H62 126.4 . . ?
C76 C62 N52 107.2(13) . . ?
C76 C62 H62 126.4 . . ?
C31 C116 C112 103.7(11) . . ?
C31 C116 H116 128.2 . . ?
C112 C116 H116 128.2 . . ?
N41 B1 N46 110.2(9) . . ?
N41 B1 N49 109.1(10) . . ?
N41 B1 H1 109.3 . . ?
N46 B1 H1 109.3 . . ?
N49 B1 N46 109.6(8) . . ?
N49 B1 H1 109.3 . . ?
N22 C37 C21 108.5(13) . . ?
N22 C37 H37 125.8 . . ?
C21 C37 H37 125.8 . . ?
C144 C118 C143 125.8(12) . . ?
C156 C118 C144 106.8(11) . . ?
C156 C118 C143 127.4(13) . . ?
N57 C64 H64 126.2 . . ?
N57 C64 C151 107.7(14) . . ?
C151 C64 H64 126.2 . . ?
C90 C120 H120 121.2 . . ?
C26 C120 C90 117.6(12) . . ?
C26 C120 H120 121.2 . . ?
C154 C26 H26 119.3 . . ?
C120 C26 C154 121.4(12) . . ?
C120 C26 H26 119.3 . . ?
N37 C122 C111 108.5(11) . . ?
N37 C122 C128 122.0(12) . . ?
C111 C122 C128 129.5(13) . . ?
C156 C66 H66A 109.5 . . ?
C156 C66 H66B 109.5 . . ?
C156 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C105 C124 H12J 109.5 . . ?
C105 C124 H12K 109.5 . . ?
C105 C124 H12L 109.5 . . ?
H12J C124 H12K 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C29 N66 N57 101.6(14) . . ?
C115 C38 H38A 109.5 . . ?
C115 C38 H38B 109.5 . . ?
C115 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C81 C126 H12G 109.5 . . ?
C81 C126 H12H 109.5 . . ?
C81 C126 H12I 109.5 . . ?
H12G C126 H12H 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C93 C68 H68A 109.5 . . ?
C93 C68 H68B 109.5 . . ?
C93 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C122 C128 H12A 109.5 . . ?
C122 C128 H12B 109.5 . . ?
C122 C128 H12C 109.5 . . ?
H12A C128 H12B 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C146 C17 H17 120.2 . . ?
C153 C17 C146 119.6(14) . . ?
C153 C17 H17 120.2 . . ?
C95 C130 H130 120.4 . . ?
C134 C130 C95 119.2(12) . . ?
C134 C130 H130 120.4 . . ?
N64 C70 Au3 175.5(19) . . ?
C145 N48 N60 100.5(16) . . ?
C121 C132 H13A 109.5 . . ?
C121 C132 H13B 109.5 . . ?
C121 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
N55 C40 H40 126.3 . . ?
N55 C40 C41 107.4(16) . . ?
C41 C40 H40 126.3 . . ?
C98 C134 H134 119.9 . . ?
C130 C134 C98 120.1(11) . . ?
C130 C134 H134 119.9 . . ?
C56 C72 H72A 109.5 . . ?
C56 C72 H72B 109.5 . . ?
C56 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N19 C136 H136 125.6 . . ?
N19 C136 C41 108.7(14) . . ?
C41 C136 H136 125.6 . . ?
C104 C27 H27 121.0 . . ?
C45 C27 C104 118.1(15) . . ?
C45 C27 H27 121.0 . . ?
C84 C138 H138 128.3 . . ?
C84 C138 C159 103.4(14) . . ?
C159 C138 H138 128.3 . . ?
C152 C74 H74A 109.5 . . ?
C152 C74 H74B 109.5 . . ?
C152 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N69 B3 H3 111.3 . . ?
N37 B3 N69 107.5(8) . . ?
N37 B3 H3 111.3 . . ?
N32 B3 N69 107.4(9) . . ?
N32 B3 N37 107.6(10) . . ?
N32 B3 H3 111.3 . . ?
C55 C139 H13D 109.5 . . ?
C55 C139 H13E 109.5 . . ?
C55 C139 H13F 109.5 . . ?
H13D C139 H13E 109.5 . . ?
H13D C139 H13F 109.5 . . ?
H13E C139 H13F 109.5 . . ?
C40 C41 C136 106.7(15) . . ?
C40 C41 H41 126.7 . . ?
C136 C41 H41 126.7 . . ?
C50 C141 H141 120.5 . . ?
C50 C141 C45 119.1(14) . . ?
C45 C141 H141 120.5 . . ?
C107 C76 H76 127.1 . . ?
C62 C76 C107 105.7(14) . . ?
C62 C76 H76 127.1 . . ?
C118 C143 H14D 109.5 . . ?
C118 C143 H14E 109.5 . . ?
C118 C143 H14F 109.5 . . ?
H14D C143 H14E 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
N60 C22 H22 125.2 . . ?
N60 C22 C155 109.6(17) . . ?
C155 C22 H22 125.2 . . ?
N48 C145 H145 122.2 . . ?
N48 C145 C155 115.6(17) . . ?
C155 C145 H145 122.2 . . ?
C133 C78 H78 121.9 . . ?
C133 C78 C82 116.2(17) . . ?
C82 C78 H78 121.9 . . ?
C111 C147 H14G 109.5 . . ?
C111 C147 H14H 109.5 . . ?
C111 C147 H14I 109.5 . . ?
H14G C147 H14H 109.5 . . ?
H14G C147 H14I 109.5 . . ?
H14H C147 H14I 109.5 . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C109 C149 H149 120.4 . . ?
C109 C149 C82 119.2(18) . . ?
C82 C149 H149 120.4 . . ?
C103 C80 H80A 109.5 . . ?
C103 C80 H80B 109.5 . . ?
C103 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C64 C151 H151 128.6 . . ?
C29 C151 C64 102.9(16) . . ?
C29 C151 H151 128.6 . . ?
N66 C29 C151 115.6(17) . . ?
N66 C29 H29 122.2 . . ?
C151 C29 H29 122.2 . . ?
C58 C153 H153 120.2 . . ?
C17 C153 C58 119.6(15) . . ?
C17 C153 H153 120.2 . . ?
C78 C82 H82 120.2 . . ?
C149 C82 C78 119.7(16) . . ?
C149 C82 H82 120.2 . . ?
C22 C155 C145 102.0(18) . . ?
C22 C155 H155 129.0 . . ?
C145 C155 H155 129.0 . . ?
C27 C45 C141 120.8(13) . . ?
C27 C45 H45 119.6 . . ?
C141 C45 H45 119.6 . . ?
N68 C157 Au2 173(2) . . ?
N30 C84 H84 124.3 . . ?
C138 C84 N30 111.4(15) . . ?
C138 C84 H84 124.3 . . ?
N35 C159 C138 109.9(14) . . ?
N35 C159 H159 125.1 . . ?
C138 C159 H159 125.1 . . ?
H1A O1 H1B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe7 N28 N33 C18 -11.7(11) . . . . ?
Fe7 N28 N33 C57 158.5(7) . . . . ?
Fe7 N28 C65 C25 -157.8(8) . . . . ?
Fe7 N27 C28 C18 -7.2(11) . . . . ?
Fe7 N27 C28 C135 174.7(8) . . . . ?
Fe7 N27 C101 C114 -174.7(9) . . . . ?
Fe7 N26 C30 C18 -10.3(11) . . . . ?
Fe7 N26 C30 C73 175.5(7) . . . . ?
Fe7 N26 C48 C129 -175.8(8) . . . . ?
Fe5 N23 C50 C131 5.0(13) . . . . ?
Fe5 N23 C50 C141 -167.9(9) . . . . ?
Fe5 N23 C104 C27 166.3(9) . . . . ?
Fe5 N24 C75 C131 -1.5(13) . . . . ?
Fe5 N24 C75 C98 175.2(9) . . . . ?
Fe5 N24 C95 C130 -175.9(9) . . . . ?
Fe5 N25 N52 C131 -0.8(12) . . . . ?
Fe5 N25 N52 C62 169.5(8) . . . . ?
Fe5 N25 C107 C76 -168.8(10) . . . . ?
Fe5 N12 C12 Au3 -1(9) . . . . ?
Fe1 N18 C97 C85 2.0(14) . . . . ?
Fe1 N18 C97 C58 179.6(8) . . . . ?
Fe1 N18 C146 C17 -177.5(10) . . . . ?
Fe1 N19 N55 C85 15.5(12) . . . . ?
Fe1 N19 N55 C40 -173.6(8) . . . . ?
Fe1 N19 C136 C41 172.4(10) . . . . ?
Fe1 N17 C69 C85 34.1(12) . . . . ?
Fe1 N17 C69 C154 -139.0(10) . . . . ?
Fe1 N17 C90 C120 144.4(10) . . . . ?
Fe4 N29 N65 C89 178.0(7) . . . . ?
Fe4 N29 N65 B2 -4.8(11) . . . . ?
Fe4 N29 C23 C54 -177.2(7) . . . . ?
Fe4 N29 C23 C119 5.6(15) . . . . ?
Fe4 N50 C79 C35 -170.0(7) . . . . ?
Fe4 N50 C79 C113 12.5(16) . . . . ?
Fe4 N61 C49 C24 8.3(17) . . . . ?
Fe4 N61 C49 C32 -172.3(8) . . . . ?
Fe2 N39 N46 C105 -177.1(7) . . . . ?
Fe2 N39 N46 B1 2.7(11) . . . . ?
Fe2 N39 C91 C152 177.5(7) . . . . ?
Fe2 N39 C91 C19 -5.5(17) . . . . ?
Fe2 N44 N49 C44 176.3(7) . . . . ?
Fe2 N44 N49 B1 -1.1(11) . . . . ?
Fe2 N44 C33 C93 -174.6(8) . . . . ?
Fe2 N44 C33 C106 7.1(17) . . . . ?
Fe2 N62 C137 C125 -174.6(7) . . . . ?
Fe2 N62 C137 C88 9.6(16) . . . . ?
Fe3 N20 C46 C71 17.7(12) . . . . ?
Fe3 N20 C46 C53 -151.8(9) . . . . ?
Fe3 N20 C87 C158 154.9(9) . . . . ?
Fe3 N22 C37 C21 179.1(8) . . . . ?
Fe3 N21 C133 C71 2.8(13) . . . . ?
Fe3 N21 C133 C78 176.8(8) . . . . ?
Fe3 N21 C109 C149 -178.2(11) . . . . ?
Fe8 N54 C39 C83 3.2(16) . . . . ?
Fe8 N54 C39 C115 -178.3(7) . . . . ?
Fe8 N51 C86 C108 14.3(17) . . . . ?
Fe8 N51 C86 C55 -167.7(8) . . . . ?
Fe8 N53 N31 C81 172.7(7) . . . . ?
Fe8 N53 N31 B4 -5.8(12) . . . . ?
Fe8 N53 C99 C127 -169.5(8) . . . . ?
Fe8 N53 C99 C160 14.4(17) . . . . ?
Fe6 N36 N69 C59 177.5(7) . . . . ?
Fe6 N36 N69 B3 -2.1(11) . . . . ?
Fe6 N36 C42 C103 -175.5(8) . . . . ?
Fe6 N36 C42 C117 7.2(17) . . . . ?
Fe6 N59 N37 C122 171.9(7) . . . . ?
Fe6 N59 N37 B3 -7.6(12) . . . . ?
Fe6 N59 C77 C111 -169.7(8) . . . . ?
Fe6 N59 C77 C142 7.5(17) . . . . ?
Fe6 N34 C156 C118 -171.7(8) . . . . ?
Fe6 N34 C156 C66 13.1(18) . . . . ?
N29 N65 C89 C54 -0.9(12) . . . . ?
N29 N65 C89 C51 179.4(10) . . . . ?
N29 N65 B2 N47 -55.3(11) . . . . ?
N29 N65 B2 N56 61.5(12) . . . . ?
N29 C23 C54 C89 1.5(12) . . . . ?
N29 C23 C54 C92 176.5(11) . . . . ?
N23 C50 C131 N52 52.8(13) . . . . ?
N23 C50 C131 C75 -68.0(12) . . . . ?
N23 C50 C131 N35 167.3(9) . . . . ?
N23 C50 C141 C45 -1(2) . . . . ?
N23 C104 C27 C45 4(2) . . . . ?
N28 N33 C18 N40 -165.8(7) . . . . ?
N28 N33 C18 C28 69.4(10) . . . . ?
N28 N33 C18 C30 -49.7(11) . . . . ?
N28 N33 C57 C25 3.8(12) . . . . ?
N28 C65 C25 C57 0.9(14) . . . . ?
N33 N28 C65 C25 1.3(12) . . . . ?
N33 C18 C28 N27 -57.2(11) . . . . ?
N33 C18 C28 C135 120.7(11) . . . . ?
N33 C18 C30 N26 63.4(11) . . . . ?
N33 C18 C30 C73 -122.7(11) . . . . ?
N33 C57 C25 C65 -2.8(14) . . . . ?
N36 N69 C59 C103 -2.0(12) . . . . ?
N36 N69 C59 C100 179.9(10) . . . . ?
N36 N69 B3 N37 58.6(13) . . . . ?
N36 N69 B3 N32 -57.0(12) . . . . ?
N36 C42 C103 C59 0.4(12) . . . . ?
N36 C42 C103 C80 178.5(11) . . . . ?
N39 N46 C105 C152 -1.7(12) . . . . ?
N39 N46 C105 C124 178.7(9) . . . . ?
N39 N46 B1 N41 58.1(11) . . . . ?
N39 N46 B1 N49 -62.0(12) . . . . ?
N39 C91 C152 C105 -0.4(12) . . . . ?
N39 C91 C152 C74 -177.4(11) . . . . ?
N41 N62 C137 C125 1.1(11) . . . . ?
N41 N62 C137 C88 -174.7(9) . . . . ?
N41 C61 C125 C137 -0.4(12) . . . . ?
N41 C61 C125 C34 179.9(10) . . . . ?
N42 N54 C39 C83 -179.8(9) . . . . ?
N42 N54 C39 C115 -1.3(11) . . . . ?
N42 C52 C115 C39 1.3(12) . . . . ?
N42 C52 C115 C38 -178.1(11) . . . . ?
N44 N49 C44 C93 -1.1(13) . . . . ?
N44 N49 C44 C110 177.7(10) . . . . ?
N44 N49 B1 N41 -59.8(11) . . . . ?
N44 N49 B1 N46 60.9(12) . . . . ?
N44 C33 C93 C44 0.1(13) . . . . ?
N44 C33 C93 C68 178.3(11) . . . . ?
N46 N39 C91 C152 -0.5(11) . . . . ?
N46 N39 C91 C19 176.5(10) . . . . ?
N46 C105 C152 C91 1.3(13) . . . . ?
N46 C105 C152 C74 178.3(11) . . . . ?
N47 N50 C79 C35 1.9(11) . . . . ?
N47 N50 C79 C113 -175.6(9) . . . . ?
N47 C20 C35 C79 2.5(12) . . . . ?
N47 C20 C35 C36 -176.4(10) . . . . ?
N49 N44 C33 C93 -0.8(12) . . . . ?
N49 N44 C33 C106 -179.0(9) . . . . ?
N49 C44 C93 C33 0.6(14) . . . . ?
N49 C44 C93 C68 -177.5(11) . . . . ?
N50 N47 C20 C35 -1.4(11) . . . . ?
N50 N47 C20 C47 180.0(9) . . . . ?
N50 N47 B2 N56 -55.7(11) . . . . ?
N50 N47 B2 N65 61.4(11) . . . . ?
N27 C28 C135 C96 -0.4(16) . . . . ?
N27 C101 C114 C96 0.0(18) . . . . ?
N54 N42 C52 C115 -2.1(12) . . . . ?
N54 N42 C52 C123 179.1(9) . . . . ?
N54 N42 B4 N38 60.4(12) . . . . ?
N54 N42 B4 N31 -55.1(12) . . . . ?
N54 C39 C115 C52 0.0(12) . . . . ?
N54 C39 C115 C38 179.4(11) . . . . ?
N26 C30 C73 C67 -0.4(16) . . . . ?
N26 C48 C129 C67 1.1(16) . . . . ?
N20 C46 C71 N67 42.8(13) . . . . ?
N20 C46 C71 N60 157.3(9) . . . . ?
N20 C46 C71 C133 -76.3(11) . . . . ?
N20 C46 C53 C102 -6.1(17) . . . . ?
N56 N61 C49 C24 179.5(10) . . . . ?
N56 N61 C49 C32 -1.1(12) . . . . ?
N56 C121 C32 C49 -0.1(13) . . . . ?
N56 C121 C32 C43 -178.7(11) . . . . ?
N24 C75 C131 N52 -59.4(13) . . . . ?
N24 C75 C131 C50 63.3(12) . . . . ?
N24 C75 C131 N35 -177.6(11) . . . . ?
N24 C75 C98 C134 0.0(19) . . . . ?
N24 C95 C130 C134 1.1(19) . . . . ?
N59 N37 C122 C111 0.3(13) . . . . ?
N59 N37 C122 C128 -178.7(10) . . . . ?
N59 N37 B3 N69 -52.7(13) . . . . ?
N59 N37 B3 N32 62.8(11) . . . . ?
N59 C77 C111 C122 -0.1(13) . . . . ?
N59 C77 C111 C147 179.7(10) . . . . ?
N61 N56 C121 C32 -0.6(12) . . . . ?
N61 N56 C121 C132 -177.5(10) . . . . ?
N61 N56 B2 N47 64.0(11) . . . . ?
N61 N56 B2 N65 -53.6(12) . . . . ?
N61 C49 C32 C121 0.7(13) . . . . ?
N61 C49 C32 C43 179.4(11) . . . . ?
N62 N41 C61 C125 1.1(12) . . . . ?
N62 N41 C61 C140 179.1(9) . . . . ?
N62 N41 B1 N46 -57.6(12) . . . . ?
N62 N41 B1 N49 62.8(11) . . . . ?
N25 N52 C131 C50 -55.3(13) . . . . ?
N25 N52 C131 C75 63.0(13) . . . . ?
N25 N52 C131 N35 -171.6(9) . . . . ?
N25 N52 C62 C76 2.7(16) . . . . ?
N25 C107 C76 C62 -1.4(19) . . . . ?
N65 N29 C23 C54 -2.0(11) . . . . ?
N65 N29 C23 C119 -179.2(9) . . . . ?
N67 N22 C37 C21 0.6(13) . . . . ?
N67 C71 N60 N48 -82.0(12) . . . . ?
N67 C71 N60 C22 75.2(15) . . . . ?
N67 C71 C133 N21 -59.4(12) . . . . ?
N67 C71 C133 C78 126.6(12) . . . . ?
N67 C148 C21 C37 -0.7(15) . . . . ?
N69 N36 C42 C103 -1.5(11) . . . . ?
N69 N36 C42 C117 -178.8(10) . . . . ?
N69 C59 C103 C42 1.0(12) . . . . ?
N69 C59 C103 C80 -177.1(11) . . . . ?
N37 N59 C77 C111 0.3(12) . . . . ?
N37 N59 C77 C142 177.4(10) . . . . ?
N18 C97 C58 C153 -3.6(19) . . . . ?
N18 C146 C17 C153 0(2) . . . . ?
N38 N51 C86 C108 -176.5(10) . . . . ?
N38 N51 C86 C55 1.6(12) . . . . ?
N51 N38 C56 C55 0.2(13) . . . . ?
N51 N38 C56 C72 -175.8(11) . . . . ?
N51 N38 B4 N42 -53.4(13) . . . . ?
N51 N38 B4 N31 63.4(11) . . . . ?
N51 C86 C55 C56 -1.4(13) . . . . ?
N51 C86 C55 C139 175.7(11) . . . . ?
N32 N34 C156 C118 0.6(12) . . . . ?
N32 N34 C156 C66 -174.5(10) . . . . ?
N32 C144 C118 C156 0.5(13) . . . . ?
N32 C144 C118 C143 -179.2(11) . . . . ?
N52 N25 C107 C76 3.1(16) . . . . ?
N52 C62 C76 C107 -0.8(18) . . . . ?
N19 N55 C85 N57 178.0(9) . . . . ?
N19 N55 C85 C69 -63.3(13) . . . . ?
N19 N55 C85 C97 52.1(13) . . . . ?
N19 N55 C40 C41 1.3(16) . . . . ?
N19 C136 C41 C40 -2.8(19) . . . . ?
N53 N31 C81 C127 -0.8(12) . . . . ?
N53 N31 C81 C126 177.6(10) . . . . ?
N53 N31 B4 N42 60.7(13) . . . . ?
N53 N31 B4 N38 -54.5(12) . . . . ?
N53 C99 C127 C81 -3.0(13) . . . . ?
N53 C99 C127 C60 178.2(11) . . . . ?
N17 C69 C85 N55 32.0(14) . . . . ?
N17 C69 C85 N57 148.7(10) . . . . ?
N17 C69 C85 C97 -87.0(11) . . . . ?
N17 C69 C154 C26 -6.7(18) . . . . ?
N17 C90 C120 C26 -2(2) . . . . ?
N22 N67 C71 C46 -60.9(13) . . . . ?
N22 N67 C71 N60 -176.8(9) . . . . ?
N22 N67 C71 C133 55.4(13) . . . . ?
N22 N67 C148 C21 1.1(14) . . . . ?
N40 C18 C28 N27 -176.3(8) . . . . ?
N40 C18 C28 C135 1.6(15) . . . . ?
N40 C18 C30 N26 179.2(8) . . . . ?
N40 C18 C30 C73 -6.8(13) . . . . ?
N40 N43 C112 C116 -0.9(15) . . . . ?
N40 C31 C116 C112 -3.0(14) . . . . ?
N55 N19 C136 C41 3.6(15) . . . . ?
N55 C85 C97 N18 -59.2(13) . . . . ?
N55 C85 C97 C58 123.3(12) . . . . ?
N55 C40 C41 C136 0.9(18) . . . . ?
N31 N53 C99 C127 2.5(12) . . . . ?
N31 N53 C99 C160 -173.6(10) . . . . ?
N31 C81 C127 C99 2.3(13) . . . . ?
N31 C81 C127 C60 -178.9(11) . . . . ?
N21 C133 C78 C82 4.3(19) . . . . ?
N21 C109 C149 C82 -2(3) . . . . ?
C18 N33 C57 C25 171.9(10) . . . . ?
C18 N40 N43 C112 -162.5(10) . . . . ?
C18 N40 C31 C116 162.9(10) . . . . ?
C18 C28 C135 C96 -178.2(10) . . . . ?
C18 C30 C73 C67 -174.2(9) . . . . ?
C20 N47 N50 Fe4 173.2(6) . . . . ?
C20 N47 N50 C79 -0.3(11) . . . . ?
C20 N47 B2 N56 125.5(11) . . . . ?
C20 N47 B2 N65 -117.4(11) . . . . ?
C20 C35 C79 N50 -2.7(12) . . . . ?
C20 C35 C79 C113 174.6(10) . . . . ?
C23 N29 N65 C89 1.8(11) . . . . ?
C23 N29 N65 B2 179.0(9) . . . . ?
C23 C54 C89 N65 -0.4(13) . . . . ?
C23 C54 C89 C51 179.4(11) . . . . ?
C28 N27 C101 C114 -0.8(16) . . . . ?
C28 C18 C30 N26 -56.1(11) . . . . ?
C28 C18 C30 C73 117.9(10) . . . . ?
C28 C135 C96 C114 -0.4(18) . . . . ?
C30 N26 C48 C129 0.3(15) . . . . ?
C30 C18 C28 N27 64.5(11) . . . . ?
C30 C18 C28 C135 -117.6(11) . . . . ?
C33 N44 N49 C44 1.2(11) . . . . ?
C33 N44 N49 B1 -176.3(9) . . . . ?
N34 N32 C144 C150 178.2(10) . . . . ?
N34 N32 C144 C118 -0.2(12) . . . . ?
N34 N32 B3 N69 63.6(12) . . . . ?
N34 N32 B3 N37 -51.9(12) . . . . ?
N34 C156 C118 C144 -0.7(14) . . . . ?
N34 C156 C118 C143 179.0(11) . . . . ?
C42 N36 N69 C59 2.2(11) . . . . ?
C42 N36 N69 B3 -177.4(9) . . . . ?
C44 N49 B1 N41 123.5(12) . . . . ?
C44 N49 B1 N46 -115.7(12) . . . . ?
C46 N20 C87 C158 -6.7(16) . . . . ?
C46 C71 N60 N48 157.3(10) . . . . ?
C46 C71 N60 C22 -45.6(16) . . . . ?
C46 C71 C133 N21 62.8(12) . . . . ?
C46 C71 C133 C78 -111.3(12) . . . . ?
C46 C53 C102 C158 -1.0(19) . . . . ?
N57 C85 C97 N18 -178.8(10) . . . . ?
N57 C85 C97 C58 3.6(17) . . . . ?
N57 C64 C151 C29 1.6(19) . . . . ?
N57 N66 C29 C151 -4(2) . . . . ?
C48 N26 C30 C18 173.5(8) . . . . ?
C48 N26 C30 C73 -0.6(14) . . . . ?
C50 N23 C104 C27 -6.5(17) . . . . ?
C50 C141 C45 C27 -1(3) . . . . ?
C52 N42 N54 Fe8 179.8(7) . . . . ?
C52 N42 N54 C39 2.1(11) . . . . ?
C52 N42 B4 N38 -123.8(11) . . . . ?
C52 N42 B4 N31 120.6(12) . . . . ?
N43 N40 C18 N33 -157.6(9) . . . . ?
N43 N40 C18 C28 -37.3(13) . . . . ?
N43 N40 C18 C30 82.7(11) . . . . ?
N43 N40 C31 C116 2.7(14) . . . . ?
N43 C112 C116 C31 2.5(16) . . . . ?
C57 N33 C18 N40 26.6(14) . . . . ?
C57 N33 C18 C28 -98.2(13) . . . . ?
C57 N33 C18 C30 142.7(11) . . . . ?
C59 N69 B3 N37 -120.9(12) . . . . ?
C59 N69 B3 N32 123.5(12) . . . . ?
C61 N41 N62 Fe2 175.2(6) . . . . ?
C61 N41 N62 C137 -1.3(11) . . . . ?
C61 N41 B1 N46 124.2(12) . . . . ?
C61 N41 B1 N49 -115.4(12) . . . . ?
C61 C125 C137 N62 -0.4(12) . . . . ?
C61 C125 C137 C88 175.3(10) . . . . ?
C65 N28 N33 C18 -173.4(8) . . . . ?
C65 N28 N33 C57 -3.2(11) . . . . ?
C69 N17 C90 C120 -4.5(18) . . . . ?
C69 C85 C97 N18 61.7(12) . . . . ?
C69 C85 C97 C58 -115.8(13) . . . . ?
C69 C154 C26 C120 -0.8(19) . . . . ?
C71 N67 N22 Fe3 9.6(12) . . . . ?
C71 N67 N22 C37 -171.7(9) . . . . ?
C71 N67 C148 C21 170.6(11) . . . . ?
C71 C46 C53 C102 -174.9(11) . . . . ?
C71 N60 N48 C145 162.4(12) . . . . ?
C71 N60 C22 C155 -162.1(13) . . . . ?
C71 C133 C78 C82 177.7(12) . . . . ?
C73 C67 C129 C48 -2.1(16) . . . . ?
C75 N24 C95 C130 1.3(16) . . . . ?
C75 C98 C134 C130 2(2) . . . . ?
C77 N59 N37 C122 -0.3(12) . . . . ?
C77 N59 N37 B3 -179.9(9) . . . . ?
C77 C111 C122 N37 -0.1(13) . . . . ?
C77 C111 C122 C128 178.8(12) . . . . ?
C81 N31 B4 N42 -117.6(11) . . . . ?
C81 N31 B4 N38 127.2(11) . . . . ?
C83 C39 C115 C52 178.5(10) . . . . ?
C83 C39 C115 C38 -2.1(19) . . . . ?
C85 N55 C40 C41 171.5(12) . . . . ?
C85 N57 C64 C151 -163.1(13) . . . . ?
C85 N57 N66 C29 165.1(13) . . . . ?
C85 C69 C154 C26 -179.7(10) . . . . ?
C85 C97 C58 C153 173.7(12) . . . . ?
C86 C55 C56 N38 0.7(13) . . . . ?
C86 C55 C56 C72 176.4(12) . . . . ?
N60 C71 C133 N21 -178.6(10) . . . . ?
N60 C71 C133 C78 7.3(17) . . . . ?
N60 N48 C145 C155 0(2) . . . . ?
N60 C22 C155 C145 3(2) . . . . ?
C89 N65 B2 N47 121.2(12) . . . . ?
C89 N65 B2 N56 -122.1(12) . . . . ?
C91 N39 N46 C105 1.3(11) . . . . ?
C91 N39 N46 B1 -178.9(9) . . . . ?
C95 N24 C75 C131 -178.5(9) . . . . ?
C95 N24 C75 C98 -1.8(17) . . . . ?
C95 C130 C134 C98 -3(2) . . . . ?
C97 N18 C146 C17 1.8(18) . . . . ?
C97 C58 C153 C17 5(2) . . . . ?
C99 N53 N31 C81 -1.0(12) . . . . ?
C99 N53 N31 B4 -179.6(9) . . . . ?
C101 N27 C28 C18 179.0(9) . . . . ?
C101 N27 C28 C135 1.0(15) . . . . ?
C105 N46 B1 N41 -122.3(12) . . . . ?
C105 N46 B1 N49 117.6(12) . . . . ?
C106 C33 C93 C44 178.2(11) . . . . ?
C106 C33 C93 C68 -4(2) . . . . ?
C108 C86 C55 C56 176.6(11) . . . . ?
C108 C86 C55 C139 -6.3(19) . . . . ?
N35 N30 C84 C138 -6(2) . . . . ?
C117 C42 C103 C59 177.5(11) . . . . ?
C117 C42 C103 C80 -4.3(19) . . . . ?
C119 C23 C54 C89 178.6(10) . . . . ?
C119 C23 C54 C92 -6.3(19) . . . . ?
C121 N56 N61 Fe4 174.1(7) . . . . ?
C121 N56 N61 C49 1.1(11) . . . . ?
C121 N56 B2 N47 -117.7(12) . . . . ?
C121 N56 B2 N65 124.6(11) . . . . ?
B2 N47 N50 Fe4 -5.9(11) . . . . ?
B2 N47 N50 C79 -179.5(9) . . . . ?
B2 N47 C20 C35 177.6(10) . . . . ?
B2 N47 C20 C47 -1.1(17) . . . . ?
B2 N56 N61 Fe4 -7.3(11) . . . . ?
B2 N56 N61 C49 179.7(9) . . . . ?
B2 N56 C121 C32 -179.0(10) . . . . ?
B2 N56 C121 C132 4.1(18) . . . . ?
B2 N65 C89 C54 -177.6(11) . . . . ?
B2 N65 C89 C51 2.6(18) . . . . ?
C123 C52 C115 C39 -180.0(10) . . . . ?
C123 C52 C115 C38 0.6(19) . . . . ?
C129 C67 C73 C30 1.8(16) . . . . ?
C131 N52 C62 C76 171.0(13) . . . . ?
C131 C50 C141 C45 -173.8(13) . . . . ?
C131 C75 C98 C134 176.1(12) . . . . ?
C131 N35 N30 C84 -175.7(15) . . . . ?
C131 N35 C159 C138 -179.5(15) . . . . ?
C133 N21 C109 C149 2.8(19) . . . . ?
C133 C71 N60 N48 39.9(15) . . . . ?
C133 C71 N60 C22 -163.0(12) . . . . ?
C133 C78 C82 C149 -3(2) . . . . ?
C135 C96 C114 C101 0.6(18) . . . . ?
C140 C61 C125 C137 -178.2(10) . . . . ?
C140 C61 C125 C34 2(2) . . . . ?
C142 C77 C111 C122 -177.2(11) . . . . ?
C142 C77 C111 C147 2.7(18) . . . . ?
C144 N32 N34 Fe6 173.7(7) . . . . ?
C144 N32 N34 C156 -0.3(11) . . . . ?
C144 N32 B3 N69 -120.0(11) . . . . ?
C144 N32 B3 N37 124.5(11) . . . . ?
C146 N18 C97 C85 -177.3(9) . . . . ?
C146 N18 C97 C58 0.3(17) . . . . ?
C146 C17 C153 C58 -3(2) . . . . ?
C148 N67 N22 Fe3 -179.8(7) . . . . ?
C148 N67 N22 C37 -1.1(12) . . . . ?
C148 N67 C71 C46 130.4(12) . . . . ?
C148 N67 C71 N60 14.5(15) . . . . ?
C148 N67 C71 C133 -113.3(13) . . . . ?
C148 C21 C37 N22 0.1(16) . . . . ?
C150 C144 C118 C156 -177.7(11) . . . . ?
C150 C144 C118 C143 2(2) . . . . ?
C154 C69 C85 N55 -154.5(10) . . . . ?
C154 C69 C85 N57 -37.8(14) . . . . ?
C154 C69 C85 C97 86.5(12) . . . . ?
C160 C99 C127 C81 173.0(11) . . . . ?
C160 C99 C127 C60 -5.9(19) . . . . ?
C19 C91 C152 C105 -177.4(10) . . . . ?
C19 C91 C152 C74 5.6(19) . . . . ?
C47 C20 C35 C79 -178.9(10) . . . . ?
C47 C20 C35 C36 2.2(19) . . . . ?
C87 N20 C46 C71 179.3(9) . . . . ?
C87 N20 C46 C53 9.7(15) . . . . ?
C87 C158 C102 C53 3.9(19) . . . . ?
C31 N40 C18 N33 44.3(13) . . . . ?
C31 N40 C18 C28 164.6(10) . . . . ?
C31 N40 C18 C30 -75.4(12) . . . . ?
C31 N40 N43 C112 -1.1(13) . . . . ?
C90 N17 C69 C85 -177.6(10) . . . . ?
C90 N17 C69 C154 9.2(16) . . . . ?
C90 C120 C26 C154 5(2) . . . . ?
C24 C49 C32 C121 -179.9(11) . . . . ?
C24 C49 C32 C43 -1(2) . . . . ?
C92 C54 C89 N65 -175.6(10) . . . . ?
C92 C54 C89 C51 4(2) . . . . ?
C53 C46 C71 N67 -147.6(11) . . . . ?
C53 C46 C71 N60 -33.2(14) . . . . ?
C53 C46 C71 C133 93.2(13) . . . . ?
C98 C75 C131 N52 124.1(13) . . . . ?
C98 C75 C131 C50 -113.2(14) . . . . ?
C98 C75 C131 N35 5.9(19) . . . . ?
C100 C59 C103 C42 179.1(11) . . . . ?
C100 C59 C103 C80 1(2) . . . . ?
C102 C158 C87 N20 0.0(18) . . . . ?
C34 C125 C137 N62 179.3(10) . . . . ?
C34 C125 C137 C88 -5.0(19) . . . . ?
C104 N23 C50 C131 177.9(9) . . . . ?
C104 N23 C50 C141 4.9(16) . . . . ?
C104 C27 C45 C141 0(2) . . . . ?
N30 N35 C131 N52 -124.8(14) . . . . ?
N30 N35 C131 C50 115.0(15) . . . . ?
N30 N35 C131 C75 -3(2) . . . . ?
N30 N35 C159 C138 3(2) . . . . ?
C56 N38 N51 Fe8 170.2(7) . . . . ?
C56 N38 N51 C86 -1.1(12) . . . . ?
C56 N38 B4 N42 129.0(11) . . . . ?
C56 N38 B4 N31 -114.2(12) . . . . ?
B4 N42 N54 Fe8 -3.7(12) . . . . ?
B4 N42 N54 C39 178.7(9) . . . . ?
B4 N42 C52 C115 -178.2(10) . . . . ?
B4 N42 C52 C123 3.0(18) . . . . ?
B4 N38 N51 Fe8 -7.9(12) . . . . ?
B4 N38 N51 C86 -179.2(9) . . . . ?
B4 N38 C56 C55 178.0(11) . . . . ?
B4 N38 C56 C72 2(2) . . . . ?
B4 N31 C81 C127 177.5(11) . . . . ?
B4 N31 C81 C126 -4.1(18) . . . . ?
C107 N25 N52 C131 -173.9(10) . . . . ?
C107 N25 N52 C62 -3.6(13) . . . . ?
C109 N21 C133 C71 -178.3(10) . . . . ?
C109 N21 C133 C78 -4.3(18) . . . . ?
C109 C149 C82 C78 2(3) . . . . ?
C36 C35 C79 N50 176.2(10) . . . . ?
C36 C35 C79 C113 -6.5(17) . . . . ?
C110 C44 C93 C33 -178.1(12) . . . . ?
C110 C44 C93 C68 4(2) . . . . ?
C62 N52 C131 C50 137.3(14) . . . . ?
C62 N52 C131 C75 -104.4(15) . . . . ?
C62 N52 C131 N35 21.0(17) . . . . ?
B1 N41 N62 Fe2 -3.4(11) . . . . ?
B1 N41 N62 C137 -179.9(9) . . . . ?
B1 N41 C61 C125 179.4(11) . . . . ?
B1 N41 C61 C140 -2.6(18) . . . . ?
B1 N46 C105 C152 178.7(10) . . . . ?
B1 N46 C105 C124 -0.9(18) . . . . ?
B1 N49 C44 C93 175.7(12) . . . . ?
B1 N49 C44 C110 -5.5(19) . . . . ?
C64 N57 C85 N55 81.6(14) . . . . ?
C64 N57 C85 C69 -39.6(16) . . . . ?
C64 N57 C85 C97 -156.3(12) . . . . ?
C64 N57 N66 C29 4.6(17) . . . . ?
C64 C151 C29 N66 1(2) . . . . ?
C122 N37 B3 N69 127.9(11) . . . . ?
C122 N37 B3 N32 -116.6(12) . . . . ?
C66 C156 C118 C144 174.4(11) . . . . ?
C66 C156 C118 C143 -6(2) . . . . ?
C124 C105 C152 C91 -179.1(11) . . . . ?
C124 C105 C152 C74 -2(2) . . . . ?
N66 N57 C85 N55 -76.1(13) . . . . ?
N66 N57 C85 C69 162.6(11) . . . . ?
N66 N57 C85 C97 45.9(15) . . . . ?
N66 N57 C64 C151 -4.0(17) . . . . ?
C126 C81 C127 C99 -176.1(11) . . . . ?
C126 C81 C127 C60 3(2) . . . . ?
N48 N60 C22 C155 -3.6(18) . . . . ?
N48 C145 C155 C22 -2(2) . . . . ?
C132 C121 C32 C49 176.5(12) . . . . ?
C132 C121 C32 C43 -2(2) . . . . ?
C40 N55 C85 N57 8.7(15) . . . . ?
C40 N55 C85 C69 127.4(13) . . . . ?
C40 N55 C85 C97 -117.2(13) . . . . ?
C136 N19 N55 C85 -174.0(10) . . . . ?
C136 N19 N55 C40 -3.1(13) . . . . ?
B3 N69 C59 C103 177.6(10) . . . . ?
B3 N69 C59 C100 -0.6(18) . . . . ?
B3 N37 C122 C111 179.8(10) . . . . ?
B3 N37 C122 C128 0.7(19) . . . . ?
B3 N32 N34 Fe6 -9.2(12) . . . . ?
B3 N32 N34 C156 176.8(9) . . . . ?
B3 N32 C144 C150 1.6(18) . . . . ?
B3 N32 C144 C118 -176.8(11) . . . . ?
C139 C55 C56 N38 -176.2(11) . . . . ?
C139 C55 C56 C72 -1(2) . . . . ?
C141 C50 C131 N52 -134.4(13) . . . . ?
C141 C50 C131 C75 104.8(13) . . . . ?
C141 C50 C131 N35 -20.0(16) . . . . ?
C22 N60 N48 C145 2.4(16) . . . . ?
C147 C111 C122 N37 -179.9(11) . . . . ?
C147 C111 C122 C128 -1(2) . . . . ?
C84 C138 C159 N35 -6(3) . . . . ?
C159 N35 C131 N52 58(2) . . . . ?
C159 N35 C131 C50 -61.8(19) . . . . ?
C159 N35 C131 C75 179.8(16) . . . . ?
C159 N35 N30 C84 1(2) . . . . ?
C159 C138 C84 N30 7(3) . . . . ?

