#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/78/1517878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1517878
loop_
_publ_author_name
'Fleischmann, Martin'
'Jones, James S.'
'Gabbaï, François P.'
'Scheer, Manfred'
_publ_section_title
;
 A comparative study of the coordination behavior of cyclo-P5and
 cyclo-As5ligand complexes towards the trinuclear Lewis acid complex
 (perfluoro-ortho-phenylene)mercury
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              132
_journal_paper_doi               10.1039/C4SC02353F
_journal_volume                  6
_journal_year                    2015
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C28 H15 As5 F12 Fe Hg3, 2(C10 H15 As5 Fe), C7 H8'
_chemical_formula_sum            'C55 H53 As15 F12 Fe3 Hg3'
_chemical_formula_weight         2835.09
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.887(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   48.2155(11)
_cell_length_b                   14.1380(2)
_cell_length_c                   22.3159(5)
_cell_measurement_reflns_used    14030
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      29.4131
_cell_measurement_theta_min      2.8092
_cell_volume                     14304.9(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39165
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    13.914
_exptl_absorpt_correction_T_max  0.510
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.633
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10432
_exptl_crystal_size_max          0.2921
_exptl_crystal_size_mid          0.0930
_exptl_crystal_size_min          0.0508
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.129
_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     863
_refine_ls_number_reflns         15949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0181P)²+43.5256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0530
_refine_ls_wR_factor_ref         0.0561
_reflns_number_gt                13516
_reflns_number_total             15949
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            c4sc02353f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 1517871--1517880.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1517878
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg Uani 0.84078(1) 0.10180(1) 0.16059(1) 1.000 0.0215(1) . .
Hg2 Hg Uani 0.82697(1) -0.14968(1) 0.15554(1) 1.000 0.0212(1) . .
Hg3 Hg Uani 0.89407(1) -0.05645(1) 0.26518(1) 1.000 0.0217(1) . .
As1 As Uani 0.75609(1) 0.04834(3) 0.21171(2) 1.000 0.0332(1) . .
As2 As Uani 0.75442(1) -0.11541(3) 0.21008(2) 1.000 0.0322(2) . .
As3 As Uani 0.80058(1) -0.17297(3) 0.27242(2) 1.000 0.0304(2) . .
As4 As Uani 0.83164(1) -0.04203(4) 0.30907(2) 1.000 0.0319(1) . .
As5 As Uani 0.80371(1) 0.09464(3) 0.27252(2) 1.000 0.0325(2) . .
Fe1 Fe Uani 0.78086(1) -0.03627(4) 0.31477(3) 1.000 0.0176(2) . .
F1 F Uani 0.76502(6) -0.18319(17) 0.04989(13) 1.000 0.0348(9) . .
F2 F Uani 0.72443(5) -0.06506(19) -0.02748(12) 1.000 0.0347(9) . .
F3 F Uani 0.73491(5) 0.12361(18) -0.02405(13) 1.000 0.0331(8) . .
F4 F Uani 0.78651(6) 0.19463(16) 0.05503(13) 1.000 0.0308(8) . .
F5 F Uani 0.93349(6) -0.23308(18) 0.33279(13) 1.000 0.0339(9) . .
F6 F Uani 0.92399(6) -0.42078(18) 0.32224(14) 1.000 0.0370(9) . .
F7 F Uani 0.87095(6) -0.49012(16) 0.24560(13) 1.000 0.0344(9) . .
F8 F Uani 0.82891(6) -0.37146(17) 0.17438(12) 1.000 0.0305(8) . .
F9 F Uani 0.86758(6) 0.30907(17) 0.18995(13) 1.000 0.0365(9) . .
F10 F Uani 0.92002(6) 0.37443(17) 0.26933(14) 1.000 0.0406(10) . .
F11 F Uani 0.95865(6) 0.25445(19) 0.35195(15) 1.000 0.0448(10) . .
F12 F Uani 0.94582(6) 0.06895(18) 0.35233(14) 1.000 0.0378(9) . .
C1 C Uani 0.79048(9) 0.0202(3) 0.4064(2) 1.000 0.0236(12) . .
C2 C Uani 0.76064(10) 0.0422(3) 0.3692(2) 1.000 0.0226(12) . .
C3 C Uani 0.74529(9) -0.0446(3) 0.3497(2) 1.000 0.0225(12) . .
C4 C Uani 0.76558(10) -0.1204(3) 0.3751(2) 1.000 0.0239(11) . .
C5 C Uani 0.79350(9) -0.0806(3) 0.4099(2) 1.000 0.0232(12) . .
C6 C Uani 0.81415(11) 0.0897(4) 0.4407(2) 1.000 0.0402(17) . .
C7 C Uani 0.74763(12) 0.1393(3) 0.3562(3) 1.000 0.0415(18) . .
C8 C Uani 0.71281(10) -0.0547(4) 0.3139(3) 1.000 0.0420(17) . .
C9 C Uani 0.75780(13) -0.2237(3) 0.3693(3) 1.000 0.046(2) . .
C10 C Uani 0.82032(11) -0.1371(4) 0.4465(2) 1.000 0.0404(17) . .
C31 C Uani 0.80298(9) 0.0423(3) 0.09581(19) 1.000 0.0198(12) . .
C32 C Uani 0.79742(9) -0.0557(3) 0.0945(2) 1.000 0.0225(12) . .
C33 C Uani 0.77123(10) -0.0891(3) 0.0528(2) 1.000 0.0233(12) . .
C34 C Uani 0.74996(9) -0.0305(3) 0.0133(2) 1.000 0.0256(12) . .
C35 C Uani 0.75524(9) 0.0655(3) 0.0147(2) 1.000 0.0240(12) . .
C36 C Uani 0.78180(9) 0.1001(3) 0.0556(2) 1.000 0.0225(12) . .
C37 C Uani 0.85899(9) -0.2380(3) 0.21566(19) 1.000 0.0209(11) . .
C38 C Uani 0.88599(9) -0.2013(3) 0.2579(2) 1.000 0.0217(11) . .
C39 C Uani 0.90668(9) -0.2644(3) 0.2926(2) 1.000 0.0248(12) . .
C40 C Uani 0.90259(10) -0.3610(3) 0.2887(2) 1.000 0.0255(12) . .
C41 C Uani 0.87597(10) -0.3966(3) 0.2500(2) 1.000 0.0258(14) . .
C42 C Uani 0.85454(9) -0.3341(3) 0.2140(2) 1.000 0.0233(12) . .
C43 C Uani 0.89997(9) 0.0895(3) 0.2692(2) 1.000 0.0224(11) . .
C44 C Uani 0.87954(9) 0.1518(3) 0.2276(2) 1.000 0.0226(12) . .
C45 C Uani 0.88688(10) 0.2472(3) 0.2298(2) 1.000 0.0251(14) . .
C46 C Uani 0.91298(10) 0.2816(3) 0.2694(2) 1.000 0.0275(16) . .
C47 C Uani 0.93277(10) 0.2209(3) 0.3112(2) 1.000 0.0298(14) . .
C48 C Uani 0.92562(9) 0.1263(3) 0.3104(2) 1.000 0.0260(14) . .
As11 As Uani 0.60584(10) 0.6057(3) -0.1051(3) 0.530 0.0462(12) . .
As12 As Uani 0.61225(9) 0.4502(3) -0.0705(2) 0.530 0.0381(11) . .
As13 As Uani 0.57021(9) 0.3666(3) -0.1272(2) 0.530 0.0382(7) . .
As14 As Uani 0.53798(9) 0.4709(5) -0.1959(3) 0.530 0.0464(11) . .
As15 As Uani 0.55931(14) 0.6189(4) -0.1817(3) 0.530 0.0497(15) . .
Fe3 Fe Uani 0.56416(1) 0.53142(4) -0.08518(3) 1.000 0.0226(2) . .
As16 As Uani 0.5765(3) 0.6578(6) -0.1544(6) 0.280 0.064(3) . .
As17 As Uani 0.53988(17) 0.5503(17) -0.2033(3) 0.280 0.090(5) . .
As18 As Uani 0.5559(4) 0.4020(10) -0.1611(9) 0.280 0.092(5) . .
As19 As Uani 0.6029(3) 0.4192(8) -0.0870(6) 0.280 0.063(4) . .
As20 As Uani 0.6156(2) 0.5775(10) -0.0852(4) 0.280 0.050(2) . .
As21 As Uani 0.5926(8) 0.6465(15) -0.1281(13) 0.190 0.109(10) . .
As22 As Uani 0.61591(16) 0.511(3) -0.0761(4) 0.190 0.105(6) . .
As23 As Uani 0.5837(8) 0.3882(17) -0.1120(8) 0.190 0.097(8) . .
As24 As Uani 0.5422(4) 0.4425(16) -0.1863(8) 0.190 0.062(7) . .
As25 As Uani 0.5470(6) 0.602(2) -0.1966(9) 0.190 0.074(9) . .
C21 C Uani 0.54978(10) 0.6384(3) -0.0373(2) 1.000 0.0261(12) . .
C22 C Uani 0.52606(9) 0.5757(3) -0.0675(2) 1.000 0.0232(12) . .
C23 C Uani 0.53417(9) 0.4830(3) -0.0420(2) 1.000 0.0243(12) . .
C24 C Uani 0.56311(10) 0.4891(3) 0.0050(2) 1.000 0.0260(12) . .
C25 C Uani 0.57279(9) 0.5852(3) 0.0074(2) 1.000 0.0251(12) . .
C26 C Uani 0.54997(12) 0.7430(3) -0.0460(3) 1.000 0.0410(16) . .
C27 C Uani 0.49653(10) 0.6030(3) -0.1139(2) 1.000 0.0354(17) . .
C28 C Uani 0.51498(11) 0.3975(3) -0.0570(2) 1.000 0.0361(17) . .
C29 C Uani 0.57922(11) 0.4103(4) 0.0473(2) 1.000 0.0380(17) . .
C30 C Uani 0.60092(10) 0.6255(4) 0.0525(2) 1.000 0.0382(17) . .
As6 As Uani 0.61973(1) 0.16704(3) -0.03560(3) 1.000 0.0353(2) . .
As7 As Uani 0.61773(1) 0.15842(3) 0.06704(3) 1.000 0.0360(2) . .
As8 As Uani 0.66104(1) 0.08753(3) 0.13237(2) 1.000 0.0324(2) . .
As9 As Uani 0.68909(1) 0.04931(3) 0.06936(2) 1.000 0.0289(1) . .
As10 As Uani 0.66389(1) 0.09965(3) -0.03424(2) 1.000 0.0304(2) . .
Fe2 Fe Uani 0.63514(1) 0.01498(4) 0.02456(3) 1.000 0.0212(2) . .
C11 C Uani 0.63941(9) -0.1238(3) -0.0051(2) 1.000 0.0244(14) . .
C12 C Uani 0.61412(10) -0.0798(3) -0.0492(2) 1.000 0.0264(12) . .
C13 C Uani 0.59443(9) -0.0545(3) -0.0168(2) 1.000 0.0252(12) . .
C14 C Uani 0.60767(10) -0.0836(3) 0.0481(2) 1.000 0.0251(12) . .
C15 C Uani 0.63557(10) -0.1253(3) 0.0553(2) 1.000 0.0256(11) . .
C16 C Uani 0.66451(11) -0.1673(3) -0.0209(3) 1.000 0.0361(16) . .
C17 C Uani 0.60833(11) -0.0688(4) -0.1194(2) 1.000 0.0369(17) . .
C18 C Uani 0.56460(10) -0.0105(3) -0.0462(3) 1.000 0.0362(17) . .
C19 C Uani 0.59366(11) -0.0788(4) 0.0983(2) 1.000 0.0368(17) . .
C20 C Uani 0.65623(11) -0.1692(3) 0.1153(2) 1.000 0.0373(16) . .
C49 C Uani 0.00000 0.4704(7) 0.25000 1.000 0.082(5) . .
C50 C Uani -0.02455(17) 0.5220(6) 0.2464(4) 1.000 0.090(4) . .
C51 C Uani -0.02448(16) 0.6210(6) 0.2469(4) 1.000 0.084(3) . .
C52 C Uani 0.00000 0.6680(7) 0.25000 1.000 0.064(3) . .
C53 C Uani 0.00000 0.3624(3) 0.25000 1.000 0.162(10) . .
C54 C Uiso 0.99170 0.5598(3) 0.48020 0.500 0.059(3) . .
C55 C Uiso 0.98960 0.4812(3) 0.44150 0.500 0.047(3) . .
C56 C Uiso 1.00090 0.3946(3) 0.46860 0.500 0.075(4) . .
C57 C Uiso 1.01420 0.3868(3) 0.53420 0.500 0.093(5) . .
C58 C Uiso 1.01630 0.4655(3) 0.57290 0.500 0.069(4) . .
C59 C Uiso 1.00500 0.5520(3) 0.54580 0.500 0.089(5) . .
C60 C Uiso 0.97800 0.6555(3) 0.44930 0.500 0.165(10) . .
H6A H Uiso 0.83220 0.05640 0.46210 1.000 0.0600 calc R
H6B H Uiso 0.80820 0.12400 0.47140 1.000 0.0600 calc R
H6C H Uiso 0.81720 0.13320 0.41050 1.000 0.0600 calc R
H7A H Uiso 0.76280 0.18550 0.37450 1.000 0.0620 calc R
H7B H Uiso 0.73250 0.14570 0.37480 1.000 0.0620 calc R
H7C H Uiso 0.73930 0.14920 0.31100 1.000 0.0620 calc R
H8A H Uiso 0.70790 -0.12050 0.30660 1.000 0.0630 calc R
H8B H Uiso 0.70790 -0.02250 0.27380 1.000 0.0630 calc R
H8C H Uiso 0.70190 -0.02760 0.33850 1.000 0.0630 calc R
H9A H Uiso 0.73750 -0.23120 0.34300 1.000 0.0680 calc R
H9B H Uiso 0.76080 -0.24940 0.41080 1.000 0.0680 calc R
H9C H Uiso 0.77020 -0.25640 0.35020 1.000 0.0680 calc R
H10A H Uiso 0.83650 -0.09490 0.46610 1.000 0.0610 calc R
H10B H Uiso 0.82540 -0.17890 0.41800 1.000 0.0610 calc R
H10C H Uiso 0.81620 -0.17350 0.47880 1.000 0.0610 calc R
H26A H Uiso 0.53210 0.76210 -0.07890 1.000 0.0620 calc R
H26B H Uiso 0.56660 0.76050 -0.05780 1.000 0.0620 calc R
H26C H Uiso 0.55130 0.77390 -0.00680 1.000 0.0620 calc R
H27A H Uiso 0.49660 0.66910 -0.12380 1.000 0.0530 calc R
H27B H Uiso 0.48160 0.59080 -0.09550 1.000 0.0530 calc R
H27C H Uiso 0.49250 0.56650 -0.15230 1.000 0.0530 calc R
H28A H Uiso 0.52570 0.34430 -0.03360 1.000 0.0540 calc R
H28B H Uiso 0.50900 0.38450 -0.10190 1.000 0.0540 calc R
H28C H Uiso 0.49790 0.40840 -0.04520 1.000 0.0540 calc R
H29A H Uiso 0.56800 0.35300 0.03560 1.000 0.0570 calc R
H29B H Uiso 0.58190 0.42560 0.09080 1.000 0.0570 calc R
H29C H Uiso 0.59810 0.40180 0.04250 1.000 0.0570 calc R
H30A H Uiso 0.61270 0.57540 0.07760 1.000 0.0570 calc R
H30B H Uiso 0.59640 0.67050 0.08010 1.000 0.0570 calc R
H30C H Uiso 0.61160 0.65630 0.02880 1.000 0.0570 calc R
H16A H Uiso 0.66180 -0.15630 -0.06500 1.000 0.0540 calc R
H16B H Uiso 0.66500 -0.23420 -0.01300 1.000 0.0540 calc R
H16C H Uiso 0.68280 -0.13930 0.00520 1.000 0.0540 calc R
H17A H Uiso 0.62510 -0.09080 -0.12920 1.000 0.0550 calc R
H17B H Uiso 0.60490 -0.00340 -0.13090 1.000 0.0550 calc R
H17C H Uiso 0.59130 -0.10530 -0.14280 1.000 0.0550 calc R
H18A H Uiso 0.55590 -0.00070 -0.01390 1.000 0.0540 calc R
H18B H Uiso 0.55230 -0.05170 -0.07850 1.000 0.0540 calc R
H18C H Uiso 0.56660 0.04910 -0.06490 1.000 0.0540 calc R
H19A H Uiso 0.57500 -0.04730 0.08150 1.000 0.0550 calc R
H19B H Uiso 0.60620 -0.04440 0.13440 1.000 0.0550 calc R
H19C H Uiso 0.59070 -0.14170 0.11120 1.000 0.0550 calc R
H20A H Uiso 0.64860 -0.16020 0.14940 1.000 0.0560 calc R
H20B H Uiso 0.67530 -0.13970 0.12630 1.000 0.0560 calc R
H20C H Uiso 0.65810 -0.23560 0.10870 1.000 0.0560 calc R
H50 H Uiso -0.04180 0.49030 0.24360 1.000 0.1080 calc R
H51 H Uiso -0.04140 0.65400 0.24510 1.000 0.1010 calc R
H52 H Uiso 0.00000 0.73380 0.25000 1.000 0.0770 calc .
H53A H Uiso -0.01910 0.33980 0.24750 0.500 0.2420 calc .
H53B H Uiso 0.01450 0.33980 0.28860 0.500 0.2420 calc .
H53C H Uiso 0.00470 0.33980 0.21400 0.500 0.2420 calc .
H90 H Uiso 0.98070 0.48640 0.39760 0.500 0.0560 calc .
H92 H Uiso 0.99950 0.34200 0.44270 0.500 0.0900 calc .
H93 H Uiso 1.02520 0.46030 0.61680 0.500 0.0830 calc .
H94 H Uiso 1.02170 0.32890 0.55230 0.500 0.1110 calc .
H95 H Uiso 1.00640 0.60460 0.57170 0.500 0.1070 calc .
H96A H Uiso 0.98120 0.70270 0.48200 0.500 0.2480 calc .
H96B H Uiso 0.95720 0.64750 0.42780 0.500 0.2480 calc .
H96C H Uiso 0.98710 0.67520 0.41930 0.500 0.2480 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hg Hg -2.3894 9.2266 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C31 Hg1 C44 176.00(17) . . yes
As3 Hg2 C32 102.71(12) . . yes
As3 Hg2 C37 80.27(12) . . yes
C32 Hg2 C37 175.84(18) . . yes
C38 Hg3 C43 177.07(17) . . yes
As2 As1 As5 108.19(3) . . yes
As2 As1 Fe1 62.64(2) . . yes
As5 As1 Fe1 62.07(2) . . yes
As1 As2 As3 108.56(3) . . yes
As1 As2 Fe1 62.37(2) . . yes
As3 As2 Fe1 61.41(2) . . yes
Hg2 As3 As2 92.30(2) . . yes
Hg2 As3 As4 79.86(2) . . yes
Hg2 As3 Fe1 121.81(2) . . yes
As2 As3 As4 107.39(2) . . yes
As2 As3 Fe1 62.85(2) . . yes
As4 As3 Fe1 62.23(2) . . yes
As3 As4 As5 107.88(3) . . yes
As3 As4 Fe1 61.49(2) . . yes
As5 As4 Fe1 62.11(2) . . yes
As1 As5 As4 107.92(2) . . yes
As1 As5 Fe1 62.45(2) . . yes
As4 As5 Fe1 62.05(2) . . yes
As15 As11 Fe3 61.2(2) . . yes
As12 As11 As15 107.9(3) . . yes
As12 As11 Fe3 63.59(17) . . yes
As13 As12 Fe3 64.13(16) . . yes
As11 As12 As13 108.0(2) . . yes
As11 As12 Fe3 60.59(17) . . yes
As12 As13 As14 107.7(3) . . yes
As12 As13 Fe3 61.56(15) . . yes
As14 As13 Fe3 61.8(2) . . yes
As13 As14 As15 108.7(3) . . yes
As13 As14 Fe3 64.17(19) . . yes
As15 As14 Fe3 60.3(2) . . yes
As14 As15 Fe3 64.1(2) . . yes
As11 As15 As14 107.6(3) . . yes
As11 As15 Fe3 61.8(2) . . yes
As20 As16 Fe3 63.5(4) . . yes
As17 As16 As20 108.4(7) . . yes
As17 As16 Fe3 61.8(4) . . yes
As16 As17 Fe3 64.1(4) . . yes
As16 As17 As18 108.0(7) . . yes
As18 As17 Fe3 60.4(6) . . yes
As17 As18 Fe3 63.7(5) . . yes
As17 As18 As19 107.7(8) . . yes
As19 As18 Fe3 62.3(5) . . yes
As18 As19 As20 107.6(7) . . yes
As20 As19 Fe3 64.8(4) . . yes
As18 As19 Fe3 61.1(5) . . yes
As16 As20 Fe3 63.4(4) . . yes
As19 As20 Fe3 60.3(5) . . yes
As16 As20 As19 108.4(6) . . yes
As22 As21 As25 107.3(13) . . yes
As22 As21 Fe3 60.7(7) . . yes
As25 As21 Fe3 63.5(11) . . yes
As23 As22 Fe3 60.6(10) . . yes
As21 As22 As23 107.2(11) . . yes
As21 As22 Fe3 63.6(11) . . yes
As22 As23 As24 109.1(13) . . yes
As24 As23 Fe3 64.5(10) . . yes
As22 As23 Fe3 63.1(9) . . yes
As23 As24 Fe3 60.5(7) . . yes
As23 As24 As25 108.4(12) . . yes
As25 As24 Fe3 64.3(7) . . yes
As21 As25 As24 108.1(13) . . yes
As21 As25 Fe3 62.4(9) . . yes
As24 As25 Fe3 61.6(7) . . yes
As7 As6 Fe2 62.14(2) . . yes
As7 As6 As10 108.07(3) . . yes
As10 As6 Fe2 62.51(2) . . yes
As6 As7 Fe2 62.49(2) . . yes
As8 As7 Fe2 62.81(2) . . yes
As6 As7 As8 108.06(3) . . yes
As7 As8 As9 107.71(3) . . yes
As7 As8 Fe2 61.97(2) . . yes
As9 As8 Fe2 61.89(2) . . yes
As8 As9 Fe2 62.97(2) . . yes
As8 As9 As10 108.39(3) . . yes
As10 As9 Fe2 62.67(2) . . yes
As9 As10 Fe2 61.96(2) . . yes
As6 As10 Fe2 62.38(2) . . yes
As6 As10 As9 107.75(3) . . yes
As3 Fe1 C2 160.16(12) . . yes
As5 Fe1 C1 96.11(12) . . yes
As4 Fe1 C4 125.18(13) . . yes
As4 Fe1 C5 95.14(13) . . yes
As3 Fe1 C1 133.08(12) . . yes
As1 Fe1 As3 98.46(3) . . yes
As1 Fe1 As4 97.95(3) . . yes
As3 Fe1 C3 124.16(12) . . yes
As3 Fe1 C4 93.80(12) . . yes
As3 Fe1 C5 97.82(12) . . yes
As4 Fe1 As5 55.84(2) . . yes
As4 Fe1 C1 99.60(13) . . yes
As4 Fe1 C2 134.35(13) . . yes
As4 Fe1 C3 161.73(12) . . yes
As2 Fe1 C1 162.08(13) . . yes
As2 Fe1 C2 125.55(13) . . yes
As2 Fe1 C3 95.71(12) . . yes
As2 Fe1 C4 99.54(12) . . yes
As2 Fe1 C5 133.61(12) . . yes
As3 Fe1 As5 99.11(3) . . yes
C4 Fe1 C5 39.53(17) . . yes
As5 Fe1 C3 134.25(12) . . yes
As5 Fe1 C4 162.59(12) . . yes
As1 Fe1 As5 55.48(2) . . yes
As1 Fe1 C1 126.31(12) . . yes
As1 Fe1 C2 96.20(12) . . yes
As1 Fe1 C3 99.90(12) . . yes
As1 Fe1 C4 133.99(13) . . yes
As1 Fe1 C5 163.00(13) . . yes
As2 Fe1 As3 55.74(2) . . yes
As2 Fe1 As4 97.72(3) . . yes
As2 Fe1 As5 97.38(3) . . yes
C2 Fe1 C4 66.37(17) . . yes
As5 Fe1 C2 100.20(12) . . yes
As3 Fe1 As4 56.29(2) . . yes
As1 Fe1 As2 54.99(2) . . yes
C1 Fe1 C2 39.72(18) . . yes
C1 Fe1 C3 66.39(17) . . yes
C1 Fe1 C4 66.49(17) . . yes
C1 Fe1 C5 39.97(16) . . yes
C2 Fe1 C3 39.34(17) . . yes
C2 Fe1 C5 66.83(17) . . yes
As5 Fe1 C5 126.20(12) . . yes
C3 Fe1 C5 66.60(17) . . yes
C3 Fe1 C4 39.63(17) . . yes
As16 Fe3 As17 54.1(5) . . yes
As16 Fe3 As18 97.0(5) . . yes
As16 Fe3 As20 53.1(4) . . yes
As16 Fe3 C21 89.4(3) . . yes
As16 Fe3 As19 96.1(4) . . yes
As15 Fe3 C25 127.91(18) . . yes
As15 Fe3 C24 164.24(19) . . yes
As20 Fe3 C21 107.7(3) . . yes
As20 Fe3 C22 146.3(3) . . yes
As20 Fe3 C23 153.8(2) . . yes
As20 Fe3 C24 114.1(2) . . yes
As20 Fe3 C25 92.3(2) . . yes
As16 Fe3 C22 107.6(3) . . yes
As16 Fe3 C23 147.1(3) . . yes
As16 Fe3 C24 148.9(3) . . yes
As16 Fe3 C25 109.3(3) . . yes
As17 Fe3 As18 56.0(7) . . yes
As17 Fe3 As19 97.9(5) . . yes
As21 Fe3 C23 158.7(7) . . yes
As17 Fe3 As20 94.5(3) . . yes
As17 Fe3 C21 109.9(5) . . yes
As17 Fe3 C22 92.3(3) . . yes
As13 Fe3 As14 54.02(18) . . yes
As13 Fe3 As15 97.31(17) . . yes
As13 Fe3 C21 159.73(16) . . yes
As13 Fe3 C22 123.69(16) . . yes
As13 Fe3 C23 93.05(15) . . yes
As21 Fe3 As22 55.7(11) . . yes
As21 Fe3 As23 98.0(10) . . yes
As21 Fe3 As24 95.8(8) . . yes
As21 Fe3 As25 54.0(10) . . yes
As21 Fe3 C21 92.6(6) . . yes
As21 Fe3 C22 120.2(7) . . yes
As14 Fe3 C25 162.47(17) . . yes
As15 Fe3 C21 97.80(19) . . yes
As15 Fe3 C22 100.9(2) . . yes
As15 Fe3 C23 134.3(2) . . yes
As19 Fe3 C25 110.6(3) . . yes
As24 Fe3 C22 101.1(5) . . yes
As24 Fe3 C23 96.0(5) . . yes
As24 Fe3 C24 125.5(5) . . yes
As24 Fe3 C25 162.8(5) . . yes
As25 Fe3 C21 99.3(6) . . yes
As25 Fe3 C22 93.0(7) . . yes
As25 Fe3 C23 122.0(7) . . yes
As25 Fe3 C24 159.4(7) . . yes
As25 Fe3 C25 135.1(6) . . yes
C21 Fe3 C22 39.57(18) . . yes
C21 Fe3 C23 66.71(17) . . yes
C21 Fe3 C24 66.50(17) . . yes
C21 Fe3 C25 39.68(17) . . yes
C22 Fe3 C23 39.72(17) . . yes
C22 Fe3 C24 66.45(18) . . yes
C22 Fe3 C25 66.54(17) . . yes
As17 Fe3 C23 111.6(3) . . yes
As17 Fe3 C24 151.1(3) . . yes
As17 Fe3 C25 149.1(5) . . yes
As18 Fe3 As19 56.6(6) . . yes
As13 Fe3 C24 97.66(15) . . yes
As13 Fe3 C25 132.65(15) . . yes
As14 Fe3 As15 55.6(2) . . yes
As14 Fe3 C21 127.10(18) . . yes
As14 Fe3 C22 96.16(17) . . yes
As14 Fe3 C23 98.38(17) . . yes
As14 Fe3 C24 132.26(19) . . yes
As23 Fe3 C24 97.9(5) . . yes
As23 Fe3 C25 126.0(5) . . yes
As24 Fe3 As25 54.1(8) . . yes
As24 Fe3 C21 135.6(5) . . yes
As11 Fe3 As12 55.82(15) . . yes
As11 Fe3 As13 96.97(15) . . yes
As11 Fe3 As14 97.87(19) . . yes
As11 Fe3 As15 57.0(2) . . yes
As11 Fe3 C21 102.57(17) . . yes
As11 Fe3 C22 137.16(16) . . yes
As11 Fe3 C23 163.73(19) . . yes
As11 Fe3 C24 125.7(2) . . yes
As11 Fe3 C25 97.08(19) . . yes
As12 Fe3 As13 54.31(14) . . yes
As12 Fe3 As14 96.06(16) . . yes
As12 Fe3 As15 98.93(19) . . yes
As12 Fe3 C21 135.55(16) . . yes
As12 Fe3 C22 160.17(15) . . yes
As12 Fe3 C23 122.67(16) . . yes
As12 Fe3 C24 93.81(16) . . yes
As12 Fe3 C25 99.90(16) . . yes
As22 Fe3 As24 97.1(7) . . yes
As22 Fe3 As25 96.4(8) . . yes
As22 Fe3 C21 123.1(8) . . yes
As22 Fe3 C22 161.8(6) . . yes
As22 Fe3 C23 139.6(7) . . yes
As22 Fe3 C24 104.0(4) . . yes
As22 Fe3 C25 96.1(4) . . yes
As23 Fe3 As24 55.0(7) . . yes
As23 Fe3 As25 96.5(8) . . yes
As23 Fe3 C21 164.2(5) . . yes
As23 Fe3 C22 138.0(9) . . yes
As23 Fe3 C23 103.3(8) . . yes
As19 Fe3 C22 155.8(3) . . yes
As19 Fe3 C23 116.2(3) . . yes
As19 Fe3 C24 95.6(3) . . yes
As21 Fe3 C25 100.9(6) . . yes
As22 Fe3 As23 56.3(13) . . yes
C23 Fe3 C24 39.73(18) . . yes
C23 Fe3 C25 66.78(17) . . yes
C24 Fe3 C25 39.64(16) . . yes
As18 Fe3 As20 96.9(5) . . yes
As18 Fe3 C21 153.1(5) . . yes
As18 Fe3 C22 114.1(5) . . yes
As18 Fe3 C23 95.7(5) . . yes
As18 Fe3 C24 113.5(4) . . yes
As18 Fe3 C25 152.3(4) . . yes
As19 Fe3 As20 54.9(4) . . yes
As19 Fe3 C21 148.9(3) . . yes
As21 Fe3 C24 137.5(6) . . yes
As7 Fe2 C15 127.60(13) . . yes
As6 Fe2 As10 55.11(2) . . yes
As6 Fe2 C11 132.36(12) . . yes
As6 Fe2 C12 98.71(12) . . yes
As6 Fe2 C13 95.90(12) . . yes
As6 Fe2 C14 127.06(13) . . yes
As6 Fe2 C15 162.49(13) . . yes
As7 Fe2 As8 55.22(2) . . yes
As7 Fe2 As9 97.41(3) . . yes
As7 Fe2 As10 97.33(3) . . yes
As7 Fe2 C11 163.13(13) . . yes
As7 Fe2 C12 132.88(14) . . yes
As7 Fe2 C13 99.27(12) . . yes
As7 Fe2 C14 96.95(13) . . yes
As6 Fe2 As7 55.37(2) . . yes
As6 Fe2 As8 97.03(3) . . yes
As6 Fe2 As9 97.26(3) . . yes
As10 Fe2 C14 161.78(12) . . yes
As10 Fe2 C15 132.52(14) . . yes
C11 Fe2 C12 39.62(17) . . yes
C11 Fe2 C13 66.63(17) . . yes
C11 Fe2 C14 66.34(17) . . yes
C11 Fe2 C15 39.58(17) . . yes
C12 Fe2 C13 39.51(18) . . yes
C12 Fe2 C14 66.19(17) . . yes
C12 Fe2 C15 66.46(16) . . yes
C13 Fe2 C14 39.67(16) . . yes
C13 Fe2 C15 66.81(18) . . yes
C14 Fe2 C15 39.67(19) . . yes
As9 Fe2 C13 162.72(12) . . yes
As9 Fe2 C14 133.32(13) . . yes
As8 Fe2 As9 55.14(2) . . yes
As8 Fe2 As10 97.04(3) . . yes
As8 Fe2 C11 127.61(12) . . yes
As10 Fe2 C13 126.21(12) . . yes
As9 Fe2 C11 96.16(13) . . yes
As9 Fe2 C12 126.74(14) . . yes
As8 Fe2 C12 163.60(12) . . yes
As8 Fe2 C13 133.87(12) . . yes
As8 Fe2 C14 100.39(12) . . yes
As8 Fe2 C15 97.24(12) . . yes
As9 Fe2 As10 55.38(2) . . yes
As10 Fe2 C12 95.73(13) . . yes
As9 Fe2 C15 99.21(14) . . yes
As10 Fe2 C11 98.61(12) . . yes
Fe1 C1 C2 70.8(2) . . yes
Fe1 C1 C5 70.0(2) . . yes
C2 C1 C5 108.2(4) . . no
Fe1 C1 C6 128.6(3) . . yes
C5 C1 C6 125.3(4) . . no
C2 C1 C6 126.4(4) . . no
C3 C2 C7 126.3(4) . . no
Fe1 C2 C1 69.5(3) . . yes
Fe1 C2 C3 70.4(3) . . yes
Fe1 C2 C7 128.0(4) . . yes
C1 C2 C7 125.8(4) . . no
C1 C2 C3 107.8(4) . . no
C2 C3 C8 125.7(4) . . no
Fe1 C3 C2 70.2(3) . . yes
C4 C3 C8 126.0(4) . . no
Fe1 C3 C4 69.9(3) . . yes
C2 C3 C4 108.1(4) . . no
Fe1 C3 C8 129.7(3) . . yes
C5 C4 C9 126.5(4) . . no
C3 C4 C5 108.2(4) . . no
Fe1 C4 C9 128.7(4) . . yes
Fe1 C4 C5 69.8(3) . . yes
Fe1 C4 C3 70.4(2) . . yes
C3 C4 C9 125.2(5) . . no
Fe1 C5 C10 127.6(3) . . yes
Fe1 C5 C1 70.0(2) . . yes
Fe1 C5 C4 70.7(2) . . yes
C4 C5 C10 124.5(4) . . no
C1 C5 C4 107.7(4) . . no
C1 C5 C10 127.7(4) . . no
Hg1 C31 C36 119.6(3) . . yes
Hg1 C31 C32 121.8(3) . . yes
C32 C31 C36 118.5(4) . . no
Hg2 C32 C33 119.4(3) . . yes
Hg2 C32 C31 122.1(3) . . yes
C31 C32 C33 118.5(4) . . no
C32 C33 C34 122.7(4) . . no
F1 C33 C32 120.4(4) . . yes
F1 C33 C34 117.0(4) . . yes
C33 C34 C35 119.0(4) . . no
F2 C34 C33 121.6(4) . . yes
F2 C34 C35 119.4(4) . . yes
C34 C35 C36 119.0(4) . . no
F3 C35 C34 119.9(4) . . yes
F3 C35 C36 121.1(4) . . yes
C31 C36 C35 122.4(4) . . no
F4 C36 C31 120.1(4) . . yes
F4 C36 C35 117.5(4) . . yes
C38 C37 C42 118.6(4) . . no
Hg2 C37 C38 121.3(3) . . yes
Hg2 C37 C42 120.1(3) . . yes
C37 C38 C39 117.7(4) . . no
Hg3 C38 C37 121.1(3) . . yes
Hg3 C38 C39 121.2(3) . . yes
F5 C39 C40 116.3(4) . . yes
C38 C39 C40 123.4(4) . . no
F5 C39 C38 120.3(4) . . yes
C39 C40 C41 119.0(4) . . no
F6 C40 C39 121.4(4) . . yes
F6 C40 C41 119.6(4) . . yes
F7 C41 C42 120.3(4) . . yes
C40 C41 C42 118.8(4) . . no
F7 C41 C40 120.9(4) . . yes
F8 C42 C41 117.5(4) . . yes
C37 C42 C41 122.3(4) . . no
F8 C42 C37 120.1(4) . . yes
C44 C43 C48 118.3(4) . . no
Hg3 C43 C48 119.0(3) . . yes
Hg3 C43 C44 122.5(3) . . yes
Hg1 C44 C45 120.7(3) . . yes
C43 C44 C45 118.1(4) . . no
Hg1 C44 C43 121.1(3) . . yes
C44 C45 C46 122.6(4) . . no
F9 C45 C44 119.3(4) . . yes
F9 C45 C46 118.1(4) . . yes
C45 C46 C47 119.4(4) . . no
F10 C46 C45 121.5(4) . . yes
F10 C46 C47 119.1(4) . . yes
C46 C47 C48 118.7(4) . . no
F11 C47 C46 120.1(4) . . yes
F11 C47 C48 121.1(4) . . yes
F12 C48 C47 116.8(4) . . yes
F12 C48 C43 120.4(4) . . yes
C43 C48 C47 122.8(4) . . no
C1 C6 H6B 110.00 . . no
C1 C6 H6C 109.00 . . no
C1 C6 H6A 110.00 . . no
H6A C6 H6B 109.00 . . no
H6A C6 H6C 109.00 . . no
H6B C6 H6C 109.00 . . no
C2 C7 H7C 110.00 . . no
H7A C7 H7B 109.00 . . no
H7A C7 H7C 109.00 . . no
C2 C7 H7A 109.00 . . no
C2 C7 H7B 109.00 . . no
H7B C7 H7C 109.00 . . no
H8A C8 H8C 109.00 . . no
H8B C8 H8C 110.00 . . no
H8A C8 H8B 109.00 . . no
C3 C8 H8A 110.00 . . no
C3 C8 H8B 109.00 . . no
C3 C8 H8C 109.00 . . no
H9B C9 H9C 109.00 . . no
C4 C9 H9B 110.00 . . no
C4 C9 H9C 109.00 . . no
C4 C9 H9A 109.00 . . no
H9A C9 H9C 109.00 . . no
H9A C9 H9B 110.00 . . no
C5 C10 H10C 109.00 . . no
C5 C10 H10B 109.00 . . no
C5 C10 H10A 109.00 . . no
H10A C10 H10B 109.00 . . no
H10A C10 H10C 110.00 . . no
H10B C10 H10C 109.00 . . no
Fe3 C21 C25 70.4(3) . . yes
Fe3 C21 C26 129.0(4) . . yes
C22 C21 C25 108.1(4) . . no
Fe3 C21 C22 70.2(2) . . yes
C22 C21 C26 126.6(4) . . no
C25 C21 C26 125.1(4) . . no
C23 C22 C27 125.3(4) . . no
C21 C22 C23 108.4(4) . . no
C21 C22 C27 126.1(4) . . no
Fe3 C22 C21 70.2(3) . . yes
Fe3 C22 C23 70.3(3) . . yes
Fe3 C22 C27 129.3(3) . . yes
C22 C23 C28 126.1(4) . . no
C24 C23 C28 126.0(4) . . no
Fe3 C23 C28 129.2(3) . . yes
Fe3 C23 C22 70.0(3) . . yes
Fe3 C23 C24 70.5(3) . . yes
C22 C23 C24 107.6(4) . . no
Fe3 C24 C23 69.8(2) . . yes
C25 C24 C29 126.2(4) . . no
Fe3 C24 C29 129.5(3) . . yes
C23 C24 C25 107.9(4) . . no
Fe3 C24 C25 69.8(2) . . yes
C23 C24 C29 125.7(4) . . no
Fe3 C25 C30 128.9(3) . . yes
C21 C25 C24 107.9(4) . . no
Fe3 C25 C24 70.6(2) . . yes
Fe3 C25 C21 70.0(2) . . yes
C21 C25 C30 125.4(4) . . no
C24 C25 C30 126.5(4) . . no
H26A C26 H26C 109.00 . . no
C21 C26 H26C 110.00 . . no
H26A C26 H26B 110.00 . . no
C21 C26 H26A 110.00 . . no
C21 C26 H26B 110.00 . . no
H26B C26 H26C 109.00 . . no
H27B C27 H27C 109.00 . . no
C22 C27 H27B 109.00 . . no
H27A C27 H27C 109.00 . . no
C22 C27 H27A 109.00 . . no
C22 C27 H27C 110.00 . . no
H27A C27 H27B 110.00 . . no
C23 C28 H28A 110.00 . . no
H28B C28 H28C 110.00 . . no
C23 C28 H28C 110.00 . . no
H28A C28 H28B 109.00 . . no
C23 C28 H28B 109.00 . . no
H28A C28 H28C 109.00 . . no
C24 C29 H29A 109.00 . . no
C24 C29 H29B 109.00 . . no
C24 C29 H29C 109.00 . . no
H29A C29 H29B 110.00 . . no
H29A C29 H29C 109.00 . . no
H29B C29 H29C 110.00 . . no
H30A C30 H30C 110.00 . . no
H30B C30 H30C 110.00 . . no
H30A C30 H30B 109.00 . . no
C25 C30 H30A 109.00 . . no
C25 C30 H30B 109.00 . . no
C25 C30 H30C 110.00 . . no
Fe2 C11 C12 70.0(2) . . yes
Fe2 C11 C15 70.0(2) . . yes
Fe2 C11 C16 128.9(3) . . yes
C12 C11 C15 107.8(4) . . no
C12 C11 C16 125.9(4) . . no
C15 C11 C16 126.3(4) . . no
Fe2 C12 C11 70.4(2) . . yes
Fe2 C12 C13 70.6(2) . . yes
Fe2 C12 C17 128.4(3) . . yes
C11 C12 C13 108.8(4) . . no
C11 C12 C17 125.3(4) . . no
C13 C12 C17 125.8(4) . . no
Fe2 C13 C12 69.9(3) . . yes
Fe2 C13 C14 70.3(3) . . yes
Fe2 C13 C18 127.7(3) . . yes
C12 C13 C14 107.3(4) . . no
C12 C13 C18 126.1(4) . . no
C14 C13 C18 126.5(4) . . no
Fe2 C14 C13 70.1(3) . . yes
Fe2 C14 C15 69.7(3) . . yes
Fe2 C14 C19 129.8(3) . . yes
C13 C14 C15 108.2(4) . . no
C13 C14 C19 125.9(4) . . no
C15 C14 C19 125.7(4) . . no
Fe2 C15 C11 70.5(2) . . yes
Fe2 C15 C14 70.6(2) . . yes
Fe2 C15 C20 127.7(3) . . yes
C11 C15 C14 108.0(4) . . no
C11 C15 C20 126.1(4) . . no
C14 C15 C20 125.8(4) . . no
C11 C16 H16A 110.00 . . no
C11 C16 H16B 109.00 . . no
C11 C16 H16C 110.00 . . no
H16A C16 H16B 109.00 . . no
H16A C16 H16C 109.00 . . no
H16B C16 H16C 110.00 . . no
C12 C17 H17A 109.00 . . no
C12 C17 H17B 109.00 . . no
C12 C17 H17C 109.00 . . no
H17A C17 H17B 110.00 . . no
H17A C17 H17C 109.00 . . no
H17B C17 H17C 110.00 . . no
C13 C18 H18A 109.00 . . no
C13 C18 H18B 109.00 . . no
C13 C18 H18C 109.00 . . no
H18A C18 H18B 110.00 . . no
H18A C18 H18C 110.00 . . no
H18B C18 H18C 110.00 . . no
C14 C19 H19A 109.00 . . no
C14 C19 H19B 110.00 . . no
C14 C19 H19C 110.00 . . no
H19A C19 H19B 109.00 . . no
H19A C19 H19C 109.00 . . no
H19B C19 H19C 109.00 . . no
C15 C20 H20A 110.00 . . no
C15 C20 H20B 110.00 . . no
C15 C20 H20C 110.00 . . no
H20A C20 H20B 109.00 . . no
H20A C20 H20C 109.00 . . no
H20B C20 H20C 109.00 . . no
C50 C49 C53 122.2(5) . . no
C50 C49 C50 115.6(9) . 2_555 no
C50 C49 C53 122.2(5) 2_555 . no
C49 C50 C51 122.2(8) . . no
C50 C51 C52 119.8(8) . . no
C51 C52 C51 120.3(9) . 2_555 no
C49 C50 H50 119.00 . . no
C51 C50 H50 119.00 . . no
C50 C51 H51 120.00 . . no
C52 C51 H51 120.00 . . no
C51 C52 H52 120.00 . . no
C51 C52 H52 120.00 2_555 . no
C49 C53 H53A 109.00 . . no
C49 C53 H53B 109.00 . . no
C49 C53 H53C 109.00 . . no
C49 C53 H53A 109.00 . 2_555 no
C49 C53 H53B 109.00 . 2_555 no
C49 C53 H53C 109.00 . 2_555 no
H53A C53 H53B 109.00 . . no
H53A C53 H53C 110.00 . . no
H53A C53 H53A 141.00 . 2_555 no
H53A C53 H53B 56.00 . 2_555 no
H53A C53 H53C 56.00 . 2_555 no
H53B C53 H53C 109.00 . . no
H53A C53 H53B 56.00 2_555 . no
H53B C53 H53B 141.00 . 2_555 no
H53B C53 H53C 56.00 . 2_555 no
H53A C53 H53C 56.00 2_555 . no
H53B C53 H53C 56.00 2_555 . no
H53C C53 H53C 141.00 . 2_555 no
H53A C53 H53B 109.00 2_555 2_555 no
H53A C53 H53C 110.00 2_555 2_555 no
H53B C53 H53C 109.00 2_555 2_555 no
C55 C54 C59 120.1(3) . . no
C55 C54 C60 119.24(12) . . no
C59 C54 C60 120.6(3) . . no
C54 C55 C56 119.89(12) . . no
C55 C56 C57 120.0(3) . . no
C56 C57 C58 120.1(3) . . no
C57 C58 C59 119.90(12) . . no
C54 C59 C58 120.0(3) . . no
C54 C55 H90 120.00 . . no
C56 C55 H90 120.00 . . no
C55 C56 H92 120.00 . . no
C57 C56 H92 120.00 . . no
C56 C57 H94 120.00 . . no
C58 C57 H94 120.00 . . no
C57 C58 H93 120.00 . . no
C59 C58 H93 120.00 . . no
C54 C59 H95 120.00 . . no
C58 C59 H95 120.00 . . no
C54 C60 H96A 109.00 . . no
C54 C60 H96B 109.00 . . no
C54 C60 H96C 110.00 . . no
H96A C60 H96B 109.00 . . no
H96A C60 H96C 110.00 . . no
H96B C60 H96C 110.00 . . no
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
Hg1 C31 2.080(4) . yes
Hg1 C44 2.080(4) . yes
Hg2 As3 3.2846(5) . yes
Hg2 C32 2.081(4) . yes
Hg2 C37 2.082(4) . yes
Hg3 C38 2.081(4) . yes
Hg3 C43 2.081(4) . yes
As1 As2 2.3164(6) . yes
As1 As5 2.3286(7) . yes
As1 Fe1 2.5056(8) . yes
As2 As3 2.3331(7) . yes
As2 Fe1 2.5117(8) . yes
As3 As4 2.3464(7) . yes
As3 Fe1 2.4786(8) . yes
As4 As5 2.3376(7) . yes
As4 Fe1 2.4957(8) . yes
As5 Fe1 2.4971(8) . yes
As11 Fe3 2.439(5) . yes
As11 As15 2.320(9) . yes
As11 As12 2.316(6) . yes
As12 As13 2.316(6) . yes
As12 Fe3 2.507(5) . yes
As13 Fe3 2.565(4) . yes
As13 As14 2.306(8) . yes
As14 As15 2.305(9) . yes
As14 Fe3 2.512(6) . yes
As15 Fe3 2.425(6) . yes
As16 As17 2.30(2) . yes
As16 Fe3 2.561(11) . yes
As16 As20 2.291(17) . yes
As17 As18 2.32(3) . yes
As17 Fe3 2.508(7) . yes
As18 As19 2.32(2) . yes
As18 Fe3 2.433(16) . yes
As19 As20 2.317(18) . yes
As19 Fe3 2.462(14) . yes
As20 Fe3 2.564(10) . yes
As21 Fe3 2.52(3) . yes
As21 As22 2.32(4) . yes
As21 As25 2.30(4) . yes
As22 As23 2.29(4) . yes
As22 Fe3 2.451(9) . yes
As23 As24 2.26(3) . yes
As23 Fe3 2.39(3) . yes
As24 As25 2.29(4) . yes
As24 Fe3 2.484(18) . yes
As25 Fe3 2.54(2) . yes
As6 As10 2.3233(8) . yes
As6 Fe2 2.5095(8) . yes
As6 As7 2.3283(9) . yes
As7 As8 2.3279(8) . yes
As7 Fe2 2.5016(8) . yes
As8 Fe2 2.5210(8) . yes
As8 As9 2.3222(7) . yes
As9 As10 2.3274(6) . yes
As9 Fe2 2.4962(8) . yes
As10 Fe2 2.5125(8) . yes
Fe1 C2 2.112(5) . yes
Fe1 C1 2.095(4) . yes
Fe1 C3 2.115(5) . yes
Fe1 C5 2.095(4) . yes
Fe1 C4 2.108(5) . yes
Fe3 C24 2.117(4) . yes
Fe3 C25 2.106(4) . yes
Fe3 C23 2.106(5) . yes
Fe3 C21 2.101(4) . yes
Fe3 C22 2.101(5) . yes
Fe2 C15 2.096(4) . yes
Fe2 C14 2.109(5) . yes
Fe2 C13 2.107(4) . yes
Fe2 C12 2.097(4) . yes
Fe2 C11 2.103(4) . yes
F1 C33 1.360(5) . yes
F2 C34 1.349(5) . yes
F3 C35 1.344(5) . yes
F4 C36 1.356(5) . yes
F5 C39 1.372(5) . yes
F6 C40 1.347(5) . yes
F7 C41 1.342(5) . yes
F8 C42 1.358(5) . yes
F9 C45 1.363(5) . yes
F10 C46 1.356(5) . yes
F11 C47 1.355(6) . yes
F12 C48 1.364(5) . yes
C1 C6 1.503(7) . no
C1 C2 1.429(7) . no
C1 C5 1.432(6) . no
C2 C3 1.423(6) . no
C2 C7 1.496(6) . no
C3 C4 1.432(6) . no
C3 C8 1.503(7) . no
C4 C9 1.503(6) . no
C4 C5 1.422(6) . no
C5 C10 1.503(7) . no
C31 C36 1.376(6) . no
C31 C32 1.410(6) . no
C32 C33 1.373(6) . no
C33 C34 1.378(6) . no
C34 C35 1.379(6) . no
C35 C36 1.385(6) . no
C37 C38 1.420(6) . no
C37 C42 1.374(6) . no
C38 C39 1.366(6) . no
C39 C40 1.378(6) . no
C40 C41 1.376(7) . no
C41 C42 1.389(6) . no
C43 C44 1.409(6) . no
C43 C48 1.368(6) . no
C44 C45 1.391(6) . no
C45 C46 1.358(7) . no
C46 C47 1.383(6) . no
C47 C48 1.380(6) . no
C6 H6A 0.9600 . no
C6 H6B 0.9600 . no
C6 H6C 0.9600 . no
C7 H7C 0.9600 . no
C7 H7A 0.9600 . no
C7 H7B 0.9600 . no
C8 H8A 0.9600 . no
C8 H8C 0.9600 . no
C8 H8B 0.9600 . no
C9 H9A 0.9600 . no
C9 H9B 0.9600 . no
C9 H9C 0.9600 . no
C10 H10C 0.9600 . no
C10 H10A 0.9600 . no
C10 H10B 0.9600 . no
C21 C22 1.423(6) . no
C21 C25 1.428(6) . no
C21 C26 1.492(6) . no
C22 C23 1.429(6) . no
C22 C27 1.499(6) . no
C23 C28 1.490(6) . no
C23 C24 1.435(6) . no
C24 C29 1.496(7) . no
C24 C25 1.432(6) . no
C25 C30 1.500(7) . no
C26 H26A 0.9600 . no
C26 H26B 0.9600 . no
C26 H26C 0.9600 . no
C27 H27A 0.9600 . no
C27 H27B 0.9600 . no
C27 H27C 0.9600 . no
C28 H28A 0.9600 . no
C28 H28B 0.9600 . no
C28 H28C 0.9600 . no
C29 H29A 0.9600 . no
C29 H29B 0.9600 . no
C29 H29C 0.9600 . no
C30 H30A 0.9600 . no
C30 H30B 0.9600 . no
C30 H30C 0.9600 . no
C11 C12 1.423(6) . no
C11 C15 1.422(6) . no
C11 C16 1.503(7) . no
C12 C13 1.421(7) . no
C12 C17 1.503(6) . no
C13 C14 1.430(6) . no
C13 C18 1.498(7) . no
C14 C15 1.427(7) . no
C14 C19 1.494(7) . no
C15 C20 1.504(6) . no
C16 H16A 0.9600 . no
C16 H16B 0.9600 . no
C16 H16C 0.9600 . no
C17 H17A 0.9600 . no
C17 H17B 0.9600 . no
C17 H17C 0.9600 . no
C18 H18A 0.9600 . no
C18 H18B 0.9600 . no
C18 H18C 0.9600 . no
C19 H19A 0.9600 . no
C19 H19B 0.9600 . no
C19 H19C 0.9600 . no
C20 H20A 0.9600 . no
C20 H20B 0.9600 . no
C20 H20C 0.9600 . no
C49 C50 1.369(10) . no
C49 C53 1.527(11) . no
C49 C50 1.369(10) 2_555 no
C50 C51 1.400(12) . no
C51 C52 1.336(10) . no
C50 H50 0.9300 . no
C51 H51 0.9300 . no
C52 H52 0.9300 . no
C53 H53A 0.9600 . no
C53 H53B 0.9600 . no
C53 H53C 0.9600 . no
C53 H53A 0.9600 2_555 no
C53 H53B 0.9600 2_555 no
C53 H53C 0.9600 2_555 no
C54 C55 1.390(5) . no
C54 C59 1.3885(5) . no
C54 C60 1.560(5) . no
C55 C56 1.392(5) . no
C56 C57 1.3885(5) . no
C57 C58 1.391(5) . no
C58 C59 1.391(5) . no
C55 H90 0.9300 . no
C56 H92 0.9300 . no
C57 H94 0.9300 . no
C58 H93 0.9300 . no
C59 H95 0.9300 . no
C60 H96A 0.9600 . no
C60 H96B 0.9600 . no
C60 H96C 0.9600 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Hg1 As5 3.5327(6) . no
Hg1 As12 3.579(4) 7_655 no
Hg3 As4 3.4738(5) . no
Hg3 As15 3.486(7) 7_655 no
Hg3 As16 3.545(13) 7_655 no
Hg3 As21 3.57(3) 7_655 no
As1 As9 3.6805(7) . no
As1 C7 3.621(6) . no
As1 C9 3.644(5) 6_655 no
As2 C8 3.646(6) . no
As3 C37 3.579(5) . no
As3 C10 3.707(4) . no
As3 C9 3.532(6) . no
As4 Hg3 3.4738(5) . no
As4 C10 3.557(5) . no
As5 C6 3.614(4) . no
As5 Hg1 3.5327(6) . no
As6 As23 3.70(2) . no
As6 As19 3.748(11) . no
As6 As13 3.810(4) . no
As6 C18 3.605(5) . no
As7 C19 3.692(6) . no
As7 C40 3.680(5) 6_655 no
As8 C20 3.649(4) . no
As8 C41 3.648(5) 6_655 no
As9 C34 3.735(5) . no
As9 As1 3.6805(7) . no
As9 C16 3.635(5) . no
As10 C17 3.605(5) . no
As10 F3 3.371(3) . no
As11 C30 3.615(8) . no
As12 Hg1 3.579(4) 7_655 no
As12 C10 3.692(7) 6_655 no
As12 C29 3.552(7) . no
As13 C28 3.546(7) . no
As13 As6 3.810(4) . no
As14 As17 3.830(12) 2_654 no
As14 C27 3.650(7) . no
As14 As24 3.89(2) 2_654 no
As14 As14 3.637(8) 2_654 no
As15 Hg3 3.486(7) 7_655 no
As15 C26 3.658(9) . no
As16 Hg3 3.545(13) 7_655 no
As16 As14 3.181(13) . no
As16 As18 3.740(17) . no
As16 As19 3.736(15) . no
As16 C21 3.295(15) . no
As16 C26 3.323(15) . no
As16 As12 3.591(11) . no
As16 C38 3.439(15) 7_655 no
As17 C22 3.336(9) . no
As17 As20 3.725(12) . no
As17 C27 3.427(10) . no
As17 As17 3.699(11) 2_654 no
As17 As19 3.747(19) . no
As17 As13 3.18(2) . no
As17 As11 3.285(11) . no
As17 As14 3.830(12) 2_654 no
As18 C23 3.372(19) . no
As18 As20 3.74(2) . no
As18 As15 3.113(15) . no
As18 C43 3.72(2) 7_655 no
As18 As16 3.740(17) . no
As18 As12 2.86(2) . no
As18 C28 3.52(2) . no
As18 As11 3.689(17) . no
As19 As16 3.736(15) . no
As19 C24 3.399(15) . no
As19 As17 3.747(19) . no
As19 As15 3.719(14) . no
As19 C29 3.554(14) . no
As19 As14 3.326(15) . no
As19 As6 3.748(11) . no
As19 C44 3.657(14) 7_655 no
As20 C30 3.447(10) . no
As20 As17 3.725(12) . no
As20 As18 3.74(2) . no
As20 As15 2.893(12) . no
As20 C25 3.383(11) . no
As20 As13 3.628(14) . no
As21 As24 3.71(4) . no
As21 As23 3.71(3) . no
As21 C25 3.57(3) . no
As21 C21 3.35(4) . no
As21 C37 3.75(4) 7_655 no
As21 As12 3.07(2) . no
As21 As14 3.56(3) . no
As21 C38 3.48(3) 7_655 no
As21 Hg3 3.57(3) 7_655 no
As21 C26 3.47(4) . no
As22 As25 3.72(3) . no
As22 C24 3.604(10) . no
As22 C25 3.396(16) . no
As22 As13 2.94(3) . no
As22 As14 3.841(12) . no
As22 C30 3.58(2) . no
As22 As15 3.31(2) . no
As22 As24 3.70(2) . no
As23 As25 3.68(4) . no
As23 As21 3.71(3) . no
As23 C44 3.64(3) 7_655 no
As23 As15 3.63(2) . no
As23 As11 3.24(3) . no
As23 C23 3.53(3) . no
As23 C24 3.41(3) . no
As23 As6 3.70(2) . no
As23 C29 3.65(2) . no
As24 C22 3.55(2) . no
As24 C48 3.735(19) 7_655 no
As24 As14 3.89(2) 2_654 no
As24 As21 3.71(4) . no
As24 C28 3.610(19) . no
As24 As12 3.487(19) . no
As24 As22 3.70(2) . no
As24 C23 3.420(18) . no
As24 As11 3.77(2) . no
As25 C21 3.55(2) . no
As25 As22 3.72(3) . no
As25 As23 3.68(4) . no
As25 As11 2.88(3) . no
As25 As13 3.68(3) . no
As25 C22 3.38(2) . no
As25 C27 3.52(3) . no
As1 H9C 3.1500 6_655 no
As1 H7C 2.9700 . no
As1 H8B 3.2400 . no
As3 H9C 2.8800 . no
As3 H10B 3.0600 . no
As4 H10B 3.2000 . no
As5 H6C 2.9700 . no
As6 H17B 3.1300 . no
As6 H18C 2.9400 . no
As8 H19B 3.2500 . no
As9 H20B 3.1300 . no
As9 H16C 2.9900 . no
As11 H30C 2.9900 . no
As12 H29C 2.9100 . no
As12 H10A 2.8300 6_655 no
As13 H28B 3.2000 . no
As14 H27C 3.0100 . no
As14 H28B 3.1400 . no
As16 H26B 2.7700 . no
As17 H27C 3.0700 2_654 no
As17 H27C 2.8900 . no
As18 H28B 2.9900 . no
As19 H29C 2.9900 . no
As19 H10A 3.2400 6_655 no
As20 H6A 3.0400 6_655 no
As20 H30C 2.8400 . no
As21 H26B 2.8200 . no
As22 H30C 3.1700 . no
As22 H10A 3.1100 6_655 no
As22 H6A 2.9700 6_655 no
As24 H28B 2.9700 . no
As25 H52 3.1800 8_564 no
As25 H27C 3.1500 . no
As25 H52 3.1800 7_565 no
Fe3 C27 3.263(5) . no
Fe3 C30 3.263(5) . no
Fe3 C29 3.277(5) . no
Fe3 C26 3.254(5) . no
Fe3 C28 3.259(5) . no
Fe1 H10B 3.2600 . no
Fe2 H20B 3.2700 . no
Fe3 H30C 3.3000 . no
Fe3 H27C 3.3000 . no
Fe3 H28B 3.2900 . no
Fe3 H26B 3.2900 . no
Fe3 H29C 3.3100 . no
F1 F1 2.904(4) 7_645 no
F1 F2 2.702(4) . no
F2 C7 3.327(7) 4_554 no
F2 F3 2.711(4) . no
F2 C16 3.278(6) . no
F2 C2 3.348(5) 4_554 no
F2 F1 2.702(4) . no
F3 F2 2.711(4) . no
F3 As10 3.371(3) . no
F3 C3 3.224(5) 4_554 no
F3 C4 3.085(5) 4_554 no
F3 F4 2.768(3) 7_655 no
F3 C9 3.267(7) 4_554 no
F3 F4 2.707(4) . no
F4 C9 3.347(7) 6_655 no
F4 F3 2.707(4) . no
F4 F3 2.768(3) 7_655 no
F5 F6 2.690(4) . no
F5 C60 3.170(3) 1_545 no
F6 F5 2.690(4) . no
F6 C60 3.311(3) 1_545 no
F6 F7 2.730(4) . no
F6 F10 3.108(4) 1_545 no
F6 C58 3.095(3) 3_756 no
F6 C19 3.144(6) 6_645 no
F7 F8 2.694(4) . no
F7 F9 3.081(3) 1_545 no
F7 F10 2.948(4) 1_545 no
F7 F6 2.730(4) . no
F8 C8 3.344(6) 6_645 no
F8 F7 2.694(4) . no
F9 F10 2.709(4) . no
F9 F7 3.081(3) 1_565 no
F10 F6 3.108(4) 1_565 no
F10 F11 2.722(4) . no
F10 F7 2.948(4) 1_565 no
F10 F9 2.709(4) . no
F10 C19 3.305(5) 6_655 no
F11 F12 2.695(4) . no
F11 C56 3.353(4) . no
F11 F10 2.722(4) . no
F12 C27 3.347(5) 8_555 no
F12 C28 3.294(6) 8_555 no
F12 F11 2.695(4) . no
F2 H7B 2.6000 4_554 no
F2 H16C 2.5800 . no
F3 H9B 2.8400 4_554 no
F4 H10C 2.5900 4_554 no
F4 H9B 2.7600 6_655 no
F5 H96B 2.6500 1_545 no
F6 H19A 2.7800 6_645 no
F6 H96B 2.5500 1_545 no
F6 H19B 2.6600 6_645 no
F6 H93 2.4300 3_756 no
F7 H19B 2.6400 6_645 no
F8 H17A 2.7800 7_645 no
F8 H8C 2.6200 6_645 no
F8 H16A 2.6600 7_645 no
F8 H7B 2.8000 6_645 no
F10 H50 2.6700 1_655 no
F11 H92 2.6100 . no
F11 H95 2.7900 3_766 no
F12 H28C 2.7800 8_555 no
F12 H27B 2.8400 8_555 no
C1 C7 2.605(7) . no
C1 C4 2.304(6) . no
C1 As4 3.516(4) . no
C1 As5 3.426(4) . no
C1 C10 2.635(7) . no
C1 C3 2.305(6) . no
C1 C34 3.564(6) 4_555 no
C2 C5 2.317(6) . no
C2 C6 2.618(7) . no
C2 C4 2.310(6) . no
C2 F2 3.348(5) 4_555 no
C2 C8 2.604(7) . no
C2 As5 3.545(5) . no
C2 As1 3.447(4) . no
C2 C34 3.429(6) 4_555 no
C3 C9 2.605(6) . no
C3 C7 2.604(6) . no
C3 C1 2.305(6) . no
C3 As1 3.546(4) . no
C3 F3 3.224(5) 4_555 no
C3 C5 2.311(6) . no
C3 As2 3.441(4) . no
C3 C35 3.560(6) 4_555 no
C4 C8 2.615(7) . no
C4 C2 2.310(6) . no
C4 C35 3.408(6) 4_555 no
C4 C1 2.304(6) . no
C4 F3 3.085(5) 4_555 no
C4 As3 3.359(5) . no
C4 C10 2.588(7) . no
C4 As2 3.537(4) . no
C5 C6 2.607(7) . no
C5 C3 2.311(6) . no
C5 As3 3.456(4) . no
C5 As4 3.399(4) . no
C5 C2 2.317(6) . no
C5 C36 3.495(6) 4_555 no
C5 C9 2.611(7) . no
C5 C35 3.443(6) 4_555 no
C7 F2 3.327(7) 4_555 no
C8 F8 3.344(6) 6_655 no
C9 As1 3.644(5) 6_645 no
C9 F3 3.267(7) 4_555 no
C9 F4 3.347(7) 6_645 no
C10 As3 3.707(4) . no
C10 As4 3.557(5) . no
C10 As12 3.692(7) 6_645 no
C10 C36 3.568(7) 4_555 no
C11 C17 2.599(6) . no
C11 C20 2.609(6) . no
C11 C14 2.305(7) . no
C11 C13 2.312(6) . no
C11 As9 3.432(4) . no
C11 As10 3.510(4) . no
C12 C16 2.605(7) . no
C12 C14 2.297(6) . no
C12 C15 2.298(6) . no
C12 C18 2.603(7) . no
C12 As10 3.430(5) . no
C12 As6 3.506(4) . no
C13 As6 3.438(4) . no
C13 As7 3.521(4) . no
C13 C17 2.603(6) . no
C13 C19 2.604(6) . no
C13 C15 2.314(6) . no
C13 C11 2.312(6) . no
C14 As8 3.566(5) . no
C14 C20 2.609(7) . no
C14 As7 3.462(4) . no
C14 C12 2.297(6) . no
C14 C11 2.305(7) . no
C14 C18 2.615(7) . no
C15 As9 3.507(5) . no
C15 C12 2.298(6) . no
C15 C19 2.599(7) . no
C15 As8 3.476(4) . no
C15 C13 2.314(6) . no
C15 C16 2.609(8) . no
C16 F2 3.278(6) . no
C17 C42 3.481(7) 7_645 no
C17 C41 3.287(6) 7_645 no
C18 C59 3.473(5) 6_645 no
C19 F10 3.305(5) 6_645 no
C19 F6 3.144(6) 6_655 no
C20 As8 3.649(4) . no
C21 C30 2.601(7) . no
C21 C23 2.313(6) . no
C21 As25 3.55(2) . no
C21 As11 3.548(7) . no
C21 C27 2.604(7) . no
C21 C24 2.312(6) . no
C21 As16 3.295(15) . no
C21 As21 3.35(4) . no
C21 As15 3.417(8) . no
C22 As15 3.495(8) . no
C22 C24 2.311(6) . no
C22 C28 2.603(6) . no
C22 C25 2.308(6) . no
C22 As14 3.443(8) . no
C22 As17 3.336(9) . no
C22 C26 2.603(6) . no
C22 As25 3.38(2) . no
C22 As24 3.55(2) . no
C23 As23 3.53(3) . no
C23 C29 2.608(7) . no
C23 As24 3.420(18) . no
C23 As18 3.372(19) . no
C23 C21 2.313(6) . no
C23 As13 3.405(6) . no
C23 As14 3.505(7) . no
C23 C25 2.318(6) . no
C23 C27 2.601(6) . no
C24 C28 2.606(7) . no
C24 As22 3.604(10) . no
C24 As23 3.41(3) . no
C24 C30 2.618(7) . no
C24 C22 2.311(6) . no
C24 As12 3.387(7) . no
C24 As13 3.537(6) . no
C24 As19 3.399(15) . no
C24 C21 2.312(6) . no
C25 As20 3.383(11) . no
C25 C26 2.592(6) . no
C25 C22 2.308(6) . no
C25 As12 3.541(6) . no
C25 As11 3.413(7) . no
C25 As22 3.396(16) . no
C25 C29 2.611(7) . no
C25 C23 2.318(6) . no
C25 As21 3.57(3) . no
C26 Fe3 3.254(5) . no
C26 C18 3.556(6) 1_565 no
C26 As21 3.47(4) . no
C26 As16 3.323(15) . no
C26 As15 3.658(9) . no
C26 C13 3.502(7) 1_565 no
C27 As25 3.52(3) . no
C27 As17 3.427(10) . no
C27 As14 3.650(7) . no
C27 Fe3 3.263(5) . no
C27 F12 3.347(5) 8_454 no
C28 As13 3.546(7) . no
C28 As24 3.610(19) . no
C28 F12 3.294(6) 8_454 no
C28 Fe3 3.259(5) . no
C28 As18 3.52(2) . no
C29 As19 3.554(14) . no
C29 As23 3.65(2) . no
C29 Fe3 3.277(5) . no
C29 As12 3.552(7) . no
C30 As22 3.58(2) . no
C30 As11 3.615(8) . no
C30 As20 3.447(10) . no
C30 Fe3 3.263(5) . no
C34 C1 3.564(6) 4_554 no
C34 C2 3.429(6) 4_554 no
C34 As9 3.735(5) . no
C35 C3 3.560(6) 4_554 no
C35 C4 3.408(6) 4_554 no
C35 C5 3.443(6) 4_554 no
C36 C5 3.495(6) 4_554 no
C36 C10 3.568(7) 4_554 no
C37 As21 3.75(4) 7_655 no
C37 As3 3.579(5) . no
C38 As21 3.48(3) 7_655 no
C38 As16 3.439(15) 7_655 no
C40 As7 3.680(5) 6_645 no
C41 As8 3.649(5) 6_645 no
C41 C17 3.287(6) 7_645 no
C42 C17 3.481(7) 7_645 no
C43 As18 3.72(2) 7_655 no
C44 As19 3.657(14) 7_655 no
C44 As23 3.64(3) 7_655 no
C48 As24 3.735(19) 7_655 no
C56 F11 3.353(4) . no
C59 C18 3.473(5) 6_655 no
C60 F6 3.311(3) 1_565 no
C60 F5 3.170(3) 1_565 no
C6 H7A 2.7700 . no
C6 H10A 2.8100 . no
C6 H16B 2.9500 6_655 no
C8 H9A 2.7500 . no
C9 H8A 2.7500 . no
C10 H6A 2.7900 . no
C16 H17A 2.7400 . no
C17 H16A 2.7400 . no
C18 H19A 2.7700 . no
C19 H18A 2.7800 . no
C19 H20A 2.7500 . no
C26 H18B 3.0000 1_565 no
C26 H27A 2.7700 . no
C26 H96C 3.0900 8_464 no
C27 H26A 2.7700 . no
C28 H29A 2.7600 . no
C29 H28A 2.7600 . no
C29 H30A 2.7900 . no
C33 H6B 2.9900 4_554 no
C36 H10C 2.9500 4_554 no
C41 H17A 2.6800 7_645 no
C42 H17A 2.6300 7_645 no
C46 H19C 2.9400 6_655 no
C47 H19C 3.0600 6_655 no
C48 H30B 3.0400 6_645 no
C54 H18A 2.7800 6_655 no
C55 H19A 3.0100 6_655 no
C59 H18A 2.8700 6_655 no
H6A H10A 2.1500 . no
H6A C10 2.7900 . no
H6A As20 3.0400 6_645 no
H6A As22 2.9700 6_645 no
H6B C33 2.9900 4_555 no
H6B H16B 2.3900 6_655 no
H6C H7A 2.5800 . no
H6C As5 2.9700 . no
H6C H20C 2.3200 6_655 no
H7A H6C 2.5800 . no
H7A C6 2.7700 . no
H7B F8 2.8000 6_655 no
H7B F2 2.6000 4_555 no
H7C As1 2.9700 . no
H8A C9 2.7500 . no
H8A H9A 2.0900 . no
H8B As1 3.2400 . no
H8C F8 2.6200 6_655 no
H9A C8 2.7500 . no
H9A H8A 2.0900 . no
H9B F4 2.7600 6_645 no
H9B F3 2.8400 4_555 no
H9C As1 3.1500 6_645 no
H9C As3 2.8800 . no
H10A As22 3.1100 6_645 no
H10A As12 2.8300 6_645 no
H10A H6A 2.1500 . no
H10A As19 3.2400 6_645 no
H10A C6 2.8100 . no
H10B As4 3.2000 . no
H10B Fe1 3.2600 . no
H10B As3 3.0600 . no
H10C F4 2.5900 4_555 no
H10C C36 2.9500 4_555 no
H16A C17 2.7400 . no
H16A H17A 2.0800 . no
H16A F8 2.6600 7_645 no
H16B C6 2.9500 6_645 no
H16B H6B 2.3900 6_645 no
H16C F2 2.5800 . no
H16C As9 2.9900 . no
H17A C42 2.6300 7_645 no
H17A C41 2.6800 7_645 no
H17A F8 2.7800 7_645 no
H17A H16A 2.0800 . no
H17A C16 2.7400 . no
H17B As6 3.1300 . no
H18A C19 2.7800 . no
H18A C54 2.7800 6_645 no
H18A C59 2.8700 6_645 no
H18A H19A 2.1200 . no
H18C As6 2.9400 . no
H19A F6 2.7800 6_655 no
H19A C18 2.7700 . no
H19A H18A 2.1200 . no
H19A C55 3.0100 6_645 no
H19B F6 2.6600 6_655 no
H19B As8 3.2500 . no
H19B F7 2.6400 6_655 no
H19B H20A 2.5500 . no
H19C C47 3.0600 6_645 no
H19C C46 2.9400 6_645 no
H20A H19B 2.5500 . no
H20A C19 2.7500 . no
H20B Fe2 3.2700 . no
H20B As9 3.1300 . no
H20C H6C 2.3200 6_645 no
H26A H96C 2.3300 8_464 no
H26A H27A 2.1200 . no
H26A C27 2.7700 . no
H26B C13 2.9400 1_565 no
H26B As21 2.8200 . no
H26B Fe3 3.2900 . no
H26B As16 2.7700 . no
H27A H96C 2.5100 8_464 no
H27A C26 2.7700 . no
H27A H26A 2.1200 . no
H27B F12 2.8400 8_454 no
H27C As17 3.0700 2_654 no
H27C As17 2.8900 . no
H27C Fe3 3.3000 . no
H27C As25 3.1500 . no
H27C As14 3.0100 . no
H28A H29A 2.1000 . no
H28A C29 2.7600 . no
H28A H96A 2.3900 6_645 no
H28B As13 3.2000 . no
H28B As14 3.1400 . no
H28B Fe3 3.2900 . no
H28B As18 2.9900 . no
H28B As24 2.9700 . no
H28C F12 2.7800 8_454 no
H29A C28 2.7600 . no
H29A H28A 2.1000 . no
H29C As12 2.9100 . no
H29C H30A 2.6000 . no
H29C Fe3 3.3100 . no
H29C As19 2.9900 . no
H30A H29C 2.6000 . no
H30A C29 2.7900 . no
H30B C48 3.0400 6_655 no
H30C As11 2.9900 . no
H30C Fe3 3.3000 . no
H30C As20 2.8400 . no
H30C As22 3.1700 . no
H50 H53A 2.3800 . no
H53A H50 2.3800 . no
H92 F11 2.6100 . no
H95 H96A 2.4000 . no
H96A H95 2.4000 . no
H96B F5 2.6500 1_565 no
H96B F6 2.5500 1_565 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C60 H96B F6 0.9600 2.5500 3.311(3) 137.00 1_565 yes
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_4
_geom_torsion_publ_flag
C32 Hg2 As3 Fe1 -40.53(12) . . no
C37 Hg2 As3 Fe1 136.51(12) . . no
As3 Hg2 C37 C38 -97.7(3) . . no
As3 Hg2 C37 C42 83.8(3) . . no
C32 Hg2 As3 As2 18.64(12) . . no
C37 Hg2 As3 As2 -164.32(12) . . no
As3 Hg2 C32 C31 96.1(4) . . no
As3 Hg2 C32 C33 -81.9(4) . . no
C37 Hg2 As3 As4 88.42(12) . . no
C32 Hg2 As3 As4 -88.62(12) . . no
Fe1 As1 As2 As3 -41.80(3) . . no
As5 As1 Fe1 C4 161.04(17) . . no
Fe1 As1 As5 As4 43.59(2) . . no
As2 As1 As5 As4 -0.22(3) . . no
As2 As1 As5 Fe1 -43.80(3) . . no
As5 As1 As2 As3 1.73(3) . . no
As5 As1 As2 Fe1 43.52(3) . . no
As5 As1 Fe1 C1 69.81(16) . . no
As2 As1 Fe1 C2 -129.63(13) . . no
As5 As1 Fe1 C2 98.13(13) . . no
As2 As1 Fe1 C3 -90.06(12) . . no
As5 As1 Fe1 C3 137.71(12) . . no
As2 As1 Fe1 C4 -66.73(17) . . no
As2 As1 Fe1 As5 132.23(3) . . no
As2 As1 Fe1 C1 -157.96(16) . . no
As2 As1 Fe1 As4 93.88(3) . . no
As2 As1 Fe1 As3 36.96(2) . . no
As5 As1 Fe1 As3 -95.27(3) . . no
As5 As1 Fe1 As4 -38.35(2) . . no
As5 As1 Fe1 As2 -132.23(3) . . no
Fe1 As2 As3 As4 -44.81(2) . . no
Fe1 As2 As3 Hg2 -124.91(2) . . no
As3 As2 Fe1 C3 -127.92(12) . . no
As1 As2 Fe1 C4 137.92(13) . . no
As3 As2 Fe1 C4 -88.10(13) . . no
As1 As2 Fe1 C5 160.96(18) . . no
As3 As2 Fe1 C5 -65.06(18) . . no
As1 As2 As3 Fe1 42.26(3) . . no
As1 As2 Fe1 C2 70.22(15) . . no
As3 As2 Fe1 As1 133.98(3) . . no
As1 As2 Fe1 As3 -133.98(3) . . no
As1 As2 Fe1 As4 -94.33(3) . . no
As3 As2 Fe1 As4 39.65(2) . . no
As1 As2 Fe1 As5 -37.96(2) . . no
As1 As2 Fe1 C3 98.10(12) . . no
As3 As2 Fe1 As5 96.02(3) . . no
As3 As2 Fe1 C2 -155.80(15) . . no
As1 As2 As3 As4 -2.55(3) . . no
As1 As2 As3 Hg2 -82.65(2) . . no
Hg2 As3 As4 As5 91.64(2) . . no
Hg2 As3 Fe1 As1 38.06(3) . . no
As2 As3 As4 Fe1 45.14(3) . . no
As2 As3 Fe1 As1 -36.57(2) . . no
As4 As3 Fe1 C3 -157.94(14) . . no
Hg2 As3 Fe1 C4 173.59(13) . . no
As4 As3 Fe1 As1 93.95(3) . . no
Hg2 As3 As4 Fe1 134.37(2) . . no
As2 As3 As4 As5 2.40(3) . . no
Hg2 As3 Fe1 As4 -55.89(2) . . no
Fe1 As3 As4 As5 -42.73(3) . . no
Hg2 As3 Fe1 As5 -18.14(3) . . no
As2 As3 Fe1 As5 -92.77(3) . . no
As4 As3 Fe1 As5 37.76(2) . . no
Hg2 As3 Fe1 C1 -125.44(17) . . no
As2 As3 Fe1 C1 159.93(17) . . no
As4 As3 Fe1 C1 -69.55(17) . . no
Hg2 As3 Fe1 C3 146.17(14) . . no
As2 As3 Fe1 C3 71.54(14) . . no
As2 As3 Fe1 As4 -130.52(3) . . no
As4 As3 Fe1 As2 130.52(3) . . no
As2 As3 Fe1 C4 98.95(13) . . no
Hg2 As3 Fe1 As2 74.63(2) . . no
Hg2 As3 Fe1 C5 -146.87(13) . . no
As2 As3 Fe1 C5 138.50(13) . . no
As4 As3 Fe1 C5 -90.98(13) . . no
As4 As3 Fe1 C4 -130.52(13) . . no
As5 As4 Fe1 As1 38.16(2) . . no
As3 As4 Fe1 As2 -39.35(2) . . no
As3 As4 As5 Fe1 42.42(2) . . no
As5 As4 Fe1 As3 133.06(2) . . no
As3 As4 Fe1 As5 -133.06(2) . . no
As5 As4 Fe1 As2 93.71(2) . . no
As3 As4 As5 As1 -1.36(3) . . no
As3 As4 Fe1 C2 158.30(17) . . no
As5 As4 Fe1 C2 -68.64(16) . . no
As3 As4 Fe1 C4 68.11(14) . . no
As5 As4 Fe1 C4 -158.83(15) . . no
As3 As4 Fe1 C5 95.98(12) . . no
As3 As4 Fe1 C1 136.05(12) . . no
As5 As4 Fe1 C1 -90.90(12) . . no
As3 As4 Fe1 As1 -94.90(2) . . no
Fe1 As4 As5 As1 -43.79(3) . . no
As5 As4 Fe1 C5 -130.97(12) . . no
As1 As5 Fe1 As3 94.05(3) . . no
As4 As5 Fe1 As2 -94.35(3) . . no
As1 As5 Fe1 C1 -130.48(13) . . no
As4 As5 Fe1 As3 -37.99(2) . . no
As1 As5 Fe1 As4 132.04(3) . . no
As4 As5 Fe1 C2 137.42(13) . . no
As1 As5 Fe1 C3 -67.74(17) . . no
As4 As5 Fe1 C3 160.22(17) . . no
As1 As5 Fe1 C5 -159.21(16) . . no
As4 As5 Fe1 C5 68.74(15) . . no
As4 As5 Fe1 C1 97.48(13) . . no
As1 As5 Fe1 C2 -90.54(13) . . no
As4 As5 Fe1 As1 -132.04(3) . . no
As1 As5 Fe1 As2 37.70(2) . . no
As12 As11 Fe3 C25 97.18(19) . . no
As15 As11 As12 As13 1.3(4) . . no
As15 As11 As12 Fe3 -43.5(2) . . no
Fe3 As11 As12 As13 44.7(2) . . no
As12 As11 As15 As14 -1.7(4) . . no
As12 As11 As15 Fe3 44.7(2) . . no
Fe3 As11 As15 As14 -46.3(3) . . no
As12 As11 Fe3 C21 137.11(18) . . no
As15 As11 Fe3 C21 -91.2(2) . . no
As12 As11 Fe3 C22 160.0(2) . . no
As15 As11 Fe3 C22 -68.3(3) . . no
As12 As11 Fe3 C24 67.2(2) . . no
As15 As11 Fe3 C25 -131.1(2) . . no
As15 As11 Fe3 C24 -161.1(2) . . no
As12 As11 Fe3 As15 -131.7(3) . . no
As15 As11 Fe3 As13 94.2(2) . . no
As15 As11 Fe3 As12 131.7(3) . . no
As12 As11 Fe3 As13 -37.49(19) . . no
As12 As11 Fe3 As14 -92.0(2) . . no
As15 As11 Fe3 As14 39.7(2) . . no
As11 As12 Fe3 As15 39.3(2) . . no
As13 As12 Fe3 As14 -36.5(2) . . no
As13 As12 Fe3 C24 96.69(18) . . no
As11 As12 Fe3 C25 -91.9(2) . . no
As13 As12 Fe3 C25 136.18(18) . . no
Fe3 As12 As13 As14 42.6(2) . . no
As11 As12 Fe3 C21 -71.6(3) . . no
As13 As12 Fe3 C21 156.5(2) . . no
As11 As12 Fe3 As14 95.4(2) . . no
As13 As12 Fe3 As11 -131.9(2) . . no
As11 As12 Fe3 C24 -131.4(2) . . no
As11 As12 As13 As14 -0.4(3) . . no
As13 As12 Fe3 As15 -92.6(2) . . no
As13 As12 Fe3 C23 67.5(2) . . no
As11 As12 Fe3 As13 131.9(2) . . no
As11 As12 Fe3 C23 -160.6(2) . . no
As11 As12 As13 Fe3 -43.0(2) . . no
As14 As13 Fe3 As12 -133.0(2) . . no
As14 As13 Fe3 As15 -37.2(2) . . no
As14 As13 Fe3 As11 -94.7(2) . . no
As12 As13 Fe3 As11 38.3(2) . . no
As12 As13 As14 As15 -0.7(4) . . no
As12 As13 As14 Fe3 -42.45(19) . . no
As12 As13 Fe3 As14 133.0(2) . . no
As12 As13 Fe3 As15 95.8(2) . . no
As14 As13 Fe3 C23 98.2(2) . . no
As12 As13 Fe3 C24 -89.20(19) . . no
As12 As13 Fe3 C21 -126.3(4) . . no
As14 As13 Fe3 C21 100.7(5) . . no
As12 As13 Fe3 C22 -155.94(19) . . no
As14 As13 Fe3 C22 71.1(2) . . no
As12 As13 Fe3 C23 -128.85(18) . . no
As12 As13 Fe3 C25 -68.0(3) . . no
As14 As13 Fe3 C25 159.0(2) . . no
As14 As13 Fe3 C24 137.8(2) . . no
Fe3 As13 As14 As15 41.8(3) . . no
As13 As14 Fe3 As15 133.4(3) . . no
As13 As14 Fe3 As11 92.92(19) . . no
As15 As14 Fe3 As13 -133.4(3) . . no
As13 As14 As15 As11 1.4(4) . . no
As15 As14 Fe3 As12 -96.7(2) . . no
As13 As14 Fe3 As12 36.68(19) . . no
As13 As14 As15 Fe3 -43.7(2) . . no
Fe3 As14 As15 As11 45.1(2) . . no
As13 As14 Fe3 C21 -154.7(2) . . no
As15 As14 Fe3 C21 71.9(3) . . no
As13 As14 Fe3 C22 -127.66(19) . . no
As15 As14 Fe3 C22 99.0(2) . . no
As13 As14 Fe3 C23 -87.67(19) . . no
As15 As14 Fe3 C23 139.0(2) . . no
As13 As14 Fe3 C24 -64.1(3) . . no
As15 As14 Fe3 C24 162.6(3) . . no
As15 As14 Fe3 As11 -40.4(2) . . no
As14 As15 Fe3 As11 130.0(3) . . no
As14 As15 Fe3 As12 91.3(2) . . no
As11 As15 Fe3 As13 -93.59(19) . . no
As11 As15 Fe3 As12 -38.7(2) . . no
As11 As15 Fe3 C25 71.4(3) . . no
As14 As15 Fe3 C25 -158.7(2) . . no
As14 As15 Fe3 C21 -130.1(2) . . no
As11 As15 Fe3 C22 140.0(2) . . no
As14 As15 Fe3 C22 -90.1(2) . . no
As11 As15 Fe3 C23 164.9(2) . . no
As14 As15 Fe3 C23 -65.2(3) . . no
As14 As15 Fe3 As13 36.4(2) . . no
As11 As15 Fe3 As14 -130.0(3) . . no
As11 As15 Fe3 C21 100.0(2) . . no
As10 As6 Fe2 As9 38.09(2) . . no
As7 As6 Fe2 C13 97.21(12) . . no
As7 As6 Fe2 As9 -94.02(3) . . no
Fe2 As6 As10 As9 -43.56(3) . . no
As7 As6 As10 Fe2 43.62(2) . . no
As10 As6 Fe2 C12 -90.93(14) . . no
As10 As6 Fe2 As8 93.70(3) . . no
As10 As6 Fe2 C13 -130.68(12) . . no
As7 As6 Fe2 As10 -132.11(3) . . no
As7 As6 As10 As9 0.06(3) . . no
As10 As6 As7 Fe2 -43.81(3) . . no
As10 As6 Fe2 As7 132.11(3) . . no
As7 As6 Fe2 As8 -38.41(3) . . no
As10 As6 Fe2 C14 -157.59(15) . . no
As7 As6 Fe2 C14 70.30(15) . . no
As10 As6 Fe2 C11 -67.13(17) . . no
As7 As6 Fe2 C12 136.96(14) . . no
As7 As6 Fe2 C11 160.76(18) . . no
As10 As6 As7 As8 0.81(3) . . no
Fe2 As6 As7 As8 44.62(3) . . no
As8 As7 Fe2 C12 161.62(17) . . no
As6 As7 Fe2 C12 -67.03(17) . . no
As6 As7 Fe2 C13 -90.80(12) . . no
As8 As7 Fe2 C15 70.06(17) . . no
As6 As7 Fe2 As10 37.85(2) . . no
As6 As7 Fe2 C15 -158.59(17) . . no
As8 As7 Fe2 As10 -93.50(3) . . no
As8 As7 Fe2 C14 97.84(12) . . no
As6 As7 As8 Fe2 -44.45(3) . . no
Fe2 As7 As8 As9 43.08(2) . . no
As8 As7 Fe2 As9 -37.62(2) . . no
As6 As7 As8 As9 -1.37(3) . . no
As6 As7 Fe2 As8 131.35(3) . . no
As8 As7 Fe2 C13 137.86(12) . . no
As8 As7 Fe2 As6 -131.35(3) . . no
As6 As7 Fe2 C14 -130.81(12) . . no
As6 As7 Fe2 As9 93.73(3) . . no
As7 As8 Fe2 C11 -159.35(16) . . no
Fe2 As8 As9 As10 44.54(2) . . no
As9 As8 Fe2 As6 -93.97(3) . . no
As9 As8 Fe2 As10 -38.40(2) . . no
As7 As8 As9 Fe2 -43.12(2) . . no
As7 As8 Fe2 As10 94.06(3) . . no
As9 As8 Fe2 C11 68.19(16) . . no
As7 As8 Fe2 As6 38.49(3) . . no
As7 As8 Fe2 C14 -91.29(13) . . no
As7 As8 Fe2 C15 -131.34(14) . . no
As9 As8 Fe2 C15 96.20(14) . . no
As9 As8 Fe2 C13 160.83(17) . . no
As7 As8 Fe2 As9 132.46(3) . . no
As9 As8 Fe2 As7 -132.46(3) . . no
As7 As8 As9 As10 1.41(3) . . no
As7 As8 Fe2 C13 -66.71(17) . . no
As9 As8 Fe2 C14 136.25(13) . . no
As8 As9 Fe2 As6 93.54(3) . . no
As8 As9 As10 Fe2 -44.69(2) . . no
As10 As9 Fe2 As6 -37.95(2) . . no
As8 As9 Fe2 As7 37.67(2) . . no
As10 As9 Fe2 C15 136.07(12) . . no
Fe2 As9 As10 As6 43.78(2) . . no
As8 As9 Fe2 As10 131.48(2) . . no
As8 As9 Fe2 C11 -132.29(12) . . no
As10 As9 Fe2 C14 159.30(17) . . no
As8 As9 Fe2 C15 -92.45(12) . . no
As10 As9 Fe2 As8 -131.48(2) . . no
As10 As9 Fe2 As7 -93.82(3) . . no
As8 As9 Fe2 C12 -159.88(15) . . no
As8 As9 As10 As6 -0.92(3) . . no
As8 As9 Fe2 C14 -69.22(17) . . no
As10 As9 Fe2 C12 68.64(15) . . no
As10 As9 Fe2 C11 96.23(12) . . no
As6 As10 Fe2 As7 -37.99(3) . . no
As9 As10 Fe2 As6 131.96(3) . . no
As6 As10 Fe2 As8 -93.68(3) . . no
As9 As10 Fe2 C12 -131.41(13) . . no
As6 As10 Fe2 C12 96.64(13) . . no
As6 As10 Fe2 C11 136.48(12) . . no
As9 As10 Fe2 C11 -91.57(12) . . no
As9 As10 Fe2 As7 93.97(3) . . no
As6 As10 Fe2 As9 -131.96(3) . . no
As9 As10 Fe2 C13 -158.84(15) . . no
As9 As10 Fe2 As8 38.27(2) . . no
As6 As10 Fe2 C13 69.20(15) . . no
As6 As10 Fe2 C15 159.72(17) . . no
As9 As10 Fe2 C15 -68.32(17) . . no
As3 Fe1 C3 C4 46.1(3) . . no
As2 Fe1 C3 C4 98.1(2) . . no
As2 Fe1 C3 C2 -143.1(2) . . no
As5 Fe1 C3 C4 -155.8(2) . . no
C1 Fe1 C3 C4 -81.1(3) . . no
C2 Fe1 C3 C4 -118.8(4) . . no
C5 Fe1 C3 C4 -37.3(2) . . no
As1 Fe1 C3 C4 153.5(2) . . no
C4 Fe1 C2 C7 -158.9(5) . . no
C5 Fe1 C2 C7 157.9(5) . . no
C3 Fe1 C2 C7 -121.3(5) . . no
As5 Fe1 C5 C4 166.2(2) . . no
C1 Fe1 C5 C4 118.1(4) . . no
C2 Fe1 C5 C4 80.4(3) . . no
C3 Fe1 C5 C4 37.4(3) . . no
As1 Fe1 C3 C8 32.8(4) . . no
As1 Fe1 C3 C2 -87.7(2) . . no
As2 Fe1 C5 C1 -155.4(2) . . no
As3 Fe1 C3 C2 164.9(2) . . no
As5 Fe1 C5 C1 48.1(3) . . no
As5 Fe1 C3 C2 -37.0(3) . . no
C1 Fe1 C3 C2 37.7(2) . . no
C4 Fe1 C3 C2 118.8(4) . . no
C5 Fe1 C3 C2 81.5(3) . . no
As3 Fe1 C5 C4 -86.5(2) . . no
As4 Fe1 C5 C4 -143.1(2) . . no
C5 Fe1 C4 C9 -121.1(6) . . no
C3 Fe1 C2 C1 118.7(4) . . no
C4 Fe1 C2 C1 81.1(3) . . no
C5 Fe1 C2 C1 37.9(2) . . no
As2 Fe1 C5 C10 81.9(4) . . no
As3 Fe1 C5 C10 32.7(4) . . no
As2 Fe1 C3 C8 -22.6(4) . . no
As4 Fe1 C5 C1 98.8(2) . . no
C1 Fe1 C5 C10 -122.7(5) . . no
As3 Fe1 C3 C8 -74.6(4) . . no
As5 Fe1 C3 C8 83.6(4) . . no
C1 Fe1 C3 C8 158.3(5) . . no
C2 Fe1 C3 C8 120.6(5) . . no
C4 Fe1 C3 C8 -120.6(5) . . no
C5 Fe1 C3 C8 -158.0(5) . . no
As5 Fe1 C2 C1 -87.3(2) . . no
C4 Fe1 C1 C2 -80.8(3) . . no
C5 Fe1 C1 C2 -118.5(4) . . no
As1 Fe1 C1 C5 166.1(2) . . no
As1 Fe1 C2 C3 98.1(2) . . no
As2 Fe1 C2 C3 47.2(3) . . no
As4 Fe1 C2 C3 -154.4(2) . . no
As4 Fe1 C5 C10 -23.9(4) . . no
As1 Fe1 C4 C3 -37.7(3) . . no
As2 Fe1 C4 C3 -87.4(2) . . no
C2 Fe1 C5 C1 -37.6(3) . . no
C3 Fe1 C5 C1 -80.6(3) . . no
C4 Fe1 C5 C1 -118.1(4) . . no
As2 Fe1 C5 C4 -37.3(3) . . no
As4 Fe1 C2 C1 -35.8(3) . . no
C1 Fe1 C2 C7 120.0(5) . . no
C5 Fe1 C1 C6 119.7(5) . . no
C2 Fe1 C4 C3 37.3(2) . . no
As1 Fe1 C2 C1 -143.3(2) . . no
As3 Fe1 C1 C5 -34.3(3) . . no
As4 Fe1 C1 C5 -86.5(2) . . no
As5 Fe1 C1 C5 -142.8(2) . . no
C2 Fe1 C1 C5 118.5(4) . . no
As5 Fe1 C5 C10 -74.6(4) . . no
C4 Fe1 C2 C3 -37.6(3) . . no
C5 Fe1 C2 C3 -80.8(3) . . no
As1 Fe1 C2 C7 -23.2(4) . . no
As2 Fe1 C2 C7 -74.1(5) . . no
As4 Fe1 C2 C7 84.3(5) . . no
As5 Fe1 C2 C7 32.7(5) . . no
C3 Fe1 C1 C2 -37.4(2) . . no
C1 Fe1 C4 C3 80.8(3) . . no
C3 Fe1 C4 C9 120.0(6) . . no
C3 Fe1 C1 C6 -159.1(5) . . no
As2 Fe1 C2 C1 165.9(2) . . no
As2 Fe1 C4 C5 153.6(2) . . no
As3 Fe1 C4 C5 97.7(2) . . no
As4 Fe1 C4 C5 47.0(3) . . no
C3 Fe1 C1 C5 81.2(3) . . no
C4 Fe1 C1 C5 37.8(3) . . no
As3 Fe1 C5 C1 155.5(2) . . no
As1 Fe1 C1 C2 47.6(3) . . no
As3 Fe1 C1 C2 -152.8(2) . . no
As4 Fe1 C1 C2 154.9(2) . . no
As5 Fe1 C1 C2 98.6(2) . . no
C4 Fe1 C1 C6 157.5(5) . . no
C2 Fe1 C4 C9 157.3(5) . . no
C2 Fe1 C1 C6 -121.7(5) . . no
As1 Fe1 C1 C6 -74.2(4) . . no
As3 Fe1 C1 C6 85.4(4) . . no
C5 Fe1 C4 C3 119.0(4) . . no
As1 Fe1 C4 C5 -156.7(2) . . no
C4 Fe1 C5 C10 119.2(5) . . no
C1 Fe1 C4 C5 -38.2(3) . . no
C2 Fe1 C4 C5 -81.7(3) . . no
As4 Fe1 C1 C6 33.2(4) . . no
C3 Fe1 C4 C5 -119.0(4) . . no
C2 Fe1 C5 C10 -160.4(5) . . no
C3 Fe1 C5 C10 156.6(5) . . no
As3 Fe1 C4 C9 -23.4(5) . . no
As4 Fe1 C4 C3 166.0(2) . . no
As5 Fe1 C1 C6 -23.1(4) . . no
As2 Fe1 C4 C9 32.5(5) . . no
As4 Fe1 C4 C9 -74.1(5) . . no
As5 Fe1 C2 C3 154.0(2) . . no
C1 Fe1 C2 C3 -118.7(4) . . no
As3 Fe1 C4 C3 -143.3(2) . . no
C1 Fe1 C4 C9 -159.2(5) . . no
As1 Fe1 C4 C9 82.2(5) . . no
As11 Fe3 C25 C21 101.2(3) . . no
As12 Fe3 C24 C23 -140.0(2) . . no
C24 Fe3 C22 C27 -158.0(4) . . no
C24 Fe3 C21 C22 -80.9(3) . . no
As11 Fe3 C21 C25 -85.9(3) . . no
C23 Fe3 C22 C27 -120.1(5) . . no
C25 Fe3 C21 C22 -118.7(4) . . no
C23 Fe3 C21 C22 -37.5(2) . . no
As12 Fe3 C21 C22 -151.1(2) . . no
C21 Fe3 C22 C27 120.9(5) . . no
C22 Fe3 C23 C28 120.8(5) . . no
As12 Fe3 C24 C25 100.9(3) . . no
As13 Fe3 C25 C21 -152.5(3) . . no
As15 Fe3 C25 C21 48.0(4) . . no
As12 Fe3 C21 C25 -32.4(4) . . no
As13 Fe3 C25 C30 87.6(4) . . no
As15 Fe3 C25 C30 -71.9(5) . . no
As13 Fe3 C24 C23 -85.5(3) . . no
As14 Fe3 C24 C23 -38.3(4) . . no
As12 Fe3 C25 C21 157.6(3) . . no
As11 Fe3 C25 C30 -18.7(4) . . no
As15 Fe3 C21 C22 97.6(3) . . no
As11 Fe3 C21 C22 155.4(3) . . no
C25 Fe3 C22 C27 158.6(4) . . no
C25 Fe3 C23 C28 -158.5(4) . . no
C21 Fe3 C25 C24 118.4(4) . . no
C21 Fe3 C23 C28 158.2(4) . . no
C22 Fe3 C25 C24 80.9(3) . . no
As12 Fe3 C25 C30 37.7(4) . . no
C21 Fe3 C24 C25 -37.8(3) . . no
C22 Fe3 C24 C25 -81.1(3) . . no
C23 Fe3 C24 C25 -119.1(4) . . no
C21 Fe3 C25 C30 -119.9(5) . . no
C22 Fe3 C25 C21 -37.6(3) . . no
C21 Fe3 C24 C23 81.3(3) . . no
C23 Fe3 C25 C24 37.4(3) . . no
As14 Fe3 C21 C22 45.3(3) . . no
As13 Fe3 C21 C22 -40.2(6) . . no
C24 Fe3 C23 C28 -121.1(5) . . no
As15 Fe3 C25 C24 166.4(3) . . no
As15 Fe3 C22 C27 31.8(4) . . no
As14 Fe3 C21 C25 163.9(3) . . no
As15 Fe3 C21 C25 -143.7(3) . . no
C22 Fe3 C21 C25 118.7(4) . . no
C23 Fe3 C21 C25 81.2(3) . . no
C24 Fe3 C21 C25 37.7(3) . . no
As11 Fe3 C21 C26 33.9(5) . . no
As11 Fe3 C24 C29 -69.7(5) . . no
C22 Fe3 C25 C30 -157.4(5) . . no
C23 Fe3 C25 C21 -81.0(3) . . no
C24 Fe3 C25 C21 -118.4(4) . . no
As11 Fe3 C25 C24 -140.4(3) . . no
As12 Fe3 C25 C24 -84.0(3) . . no
As13 Fe3 C25 C24 -34.1(4) . . no
C25 Fe3 C24 C23 119.1(4) . . no
As11 Fe3 C24 C25 51.1(3) . . no
As15 Fe3 C23 C28 80.5(5) . . no
As11 Fe3 C22 C21 -36.7(4) . . no
As13 Fe3 C22 C21 164.4(2) . . no
As14 Fe3 C22 C21 -145.3(3) . . no
As15 Fe3 C22 C21 -89.1(3) . . no
As13 Fe3 C24 C25 155.4(3) . . no
As12 Fe3 C21 C26 87.4(5) . . no
As12 Fe3 C24 C29 -19.9(4) . . no
As13 Fe3 C24 C29 34.6(4) . . no
As11 Fe3 C24 C23 170.2(2) . . no
C24 Fe3 C25 C30 121.7(5) . . no
C22 Fe3 C24 C29 158.1(5) . . no
C22 Fe3 C24 C23 38.0(2) . . no
C25 Fe3 C24 C29 -120.8(6) . . no
As14 Fe3 C22 C27 -24.3(4) . . no
C21 Fe3 C24 C29 -158.6(5) . . no
As13 Fe3 C22 C27 -74.7(4) . . no
As13 Fe3 C23 C22 -143.6(2) . . no
As14 Fe3 C23 C22 -89.6(3) . . no
As15 Fe3 C23 C22 -40.3(4) . . no
C21 Fe3 C23 C22 37.3(2) . . no
As14 Fe3 C24 C25 -157.3(3) . . no
As13 Fe3 C21 C26 -161.8(4) . . no
As14 Fe3 C21 C26 -76.3(5) . . no
C23 Fe3 C25 C30 159.2(5) . . no
C22 Fe3 C21 C26 -121.6(5) . . no
C23 Fe3 C21 C26 -159.0(5) . . no
C23 Fe3 C24 C29 120.1(5) . . no
As12 Fe3 C23 C22 167.7(2) . . no
As13 Fe3 C21 C25 78.4(5) . . no
As12 Fe3 C23 C28 -71.5(4) . . no
As13 Fe3 C23 C28 -22.8(4) . . no
As11 Fe3 C22 C27 84.3(5) . . no
As14 Fe3 C22 C23 95.7(3) . . no
As15 Fe3 C22 C23 151.9(3) . . no
C24 Fe3 C21 C26 157.5(5) . . no
C24 Fe3 C23 C22 118.1(3) . . no
C25 Fe3 C22 C21 37.7(2) . . no
As11 Fe3 C22 C23 -155.7(3) . . no
As15 Fe3 C21 C26 -23.9(5) . . no
C25 Fe3 C22 C23 -81.4(3) . . no
As14 Fe3 C23 C24 152.4(3) . . no
As15 Fe3 C23 C24 -158.4(3) . . no
C25 Fe3 C21 C26 119.8(6) . . no
As14 Fe3 C23 C28 31.3(4) . . no
C25 Fe3 C23 C22 80.7(3) . . no
As12 Fe3 C23 C24 49.6(3) . . no
As13 Fe3 C22 C23 45.4(3) . . no
As13 Fe3 C23 C24 98.3(2) . . no
C24 Fe3 C22 C21 81.1(3) . . no
C21 Fe3 C22 C23 -119.0(3) . . no
C24 Fe3 C22 C23 -38.0(2) . . no
As14 Fe3 C24 C29 81.9(5) . . no
C25 Fe3 C23 C24 -37.4(2) . . no
C23 Fe3 C22 C21 119.0(3) . . no
C21 Fe3 C23 C24 -80.7(3) . . no
C22 Fe3 C23 C24 -118.1(3) . . no
C14 Fe2 C15 C20 -120.7(5) . . no
C11 Fe2 C12 C17 -120.0(6) . . no
C13 Fe2 C12 C17 120.8(5) . . no
C11 Fe2 C14 C19 158.0(5) . . no
As10 Fe2 C12 C17 -23.4(4) . . no
C14 Fe2 C11 C16 -158.9(5) . . no
C15 Fe2 C11 C16 -121.0(5) . . no
As7 Fe2 C13 C18 31.6(4) . . no
C12 Fe2 C13 C18 -120.7(5) . . no
As9 Fe2 C12 C17 -73.8(5) . . no
As9 Fe2 C14 C19 82.6(5) . . no
C11 Fe2 C15 C20 121.1(6) . . no
C12 Fe2 C14 C19 -158.6(5) . . no
C11 Fe2 C12 C13 119.2(4) . . no
C13 Fe2 C14 C19 -120.7(5) . . no
As8 Fe2 C13 C18 81.5(4) . . no
As10 Fe2 C13 C18 -74.6(4) . . no
C11 Fe2 C13 C18 -158.1(5) . . no
As6 Fe2 C12 C17 32.1(5) . . no
As8 Fe2 C14 C19 31.3(4) . . no
C15 Fe2 C14 C19 120.1(5) . . no
As10 Fe2 C15 C20 83.3(4) . . no
As6 Fe2 C13 C18 -24.2(4) . . no
As8 Fe2 C11 C16 -74.0(5) . . no
As9 Fe2 C11 C16 -24.0(4) . . no
As10 Fe2 C11 C16 31.9(4) . . no
C13 Fe2 C11 C16 157.7(5) . . no
C12 Fe2 C15 C20 158.8(5) . . no
As8 Fe2 C15 C11 -144.3(2) . . no
As9 Fe2 C15 C11 -88.5(3) . . no
As10 Fe2 C15 C11 -37.8(3) . . no
As7 Fe2 C12 C17 82.1(5) . . no
C13 Fe2 C15 C20 -158.0(5) . . no
C15 Fe2 C12 C13 81.6(3) . . no
As7 Fe2 C14 C19 -24.5(4) . . no
As10 Fe2 C12 C13 -144.2(2) . . no
As7 Fe2 C12 C13 -38.7(3) . . no
C11 Fe2 C14 C15 37.8(2) . . no
As9 Fe2 C14 C15 -37.6(3) . . no
As6 Fe2 C11 C16 81.7(5) . . no
C12 Fe2 C13 C14 117.9(4) . . no
C12 Fe2 C11 C16 120.5(5) . . no
As10 Fe2 C13 C14 164.0(2) . . no
As8 Fe2 C15 C14 97.6(2) . . no
C14 Fe2 C13 C12 -117.9(4) . . no
As7 Fe2 C15 C11 164.6(2) . . no
C12 Fe2 C15 C11 37.7(3) . . no
C13 Fe2 C15 C11 80.9(3) . . no
C14 Fe2 C15 C11 118.2(4) . . no
C14 Fe2 C12 C13 38.1(3) . . no
As9 Fe2 C12 C13 165.4(2) . . no
As7 Fe2 C15 C20 -74.3(5) . . no
As8 Fe2 C15 C20 -23.2(4) . . no
As9 Fe2 C15 C20 32.6(4) . . no
C15 Fe2 C13 C14 37.3(3) . . no
As8 Fe2 C14 C15 -88.8(2) . . no
C11 Fe2 C13 C14 80.6(3) . . no
As8 Fe2 C13 C14 -39.9(3) . . no
C12 Fe2 C11 C15 -118.6(4) . . no
C14 Fe2 C12 C11 -81.1(3) . . no
C15 Fe2 C12 C11 -37.6(3) . . no
As6 Fe2 C11 C12 -38.7(3) . . no
As8 Fe2 C11 C12 165.6(2) . . no
As9 Fe2 C11 C12 -144.4(2) . . no
As7 Fe2 C15 C14 46.4(3) . . no
As6 Fe2 C14 C19 -75.8(4) . . no
C11 Fe2 C13 C12 -37.4(2) . . no
C13 Fe2 C12 C11 -119.2(4) . . no
As6 Fe2 C12 C13 -88.7(2) . . no
C13 Fe2 C14 C15 119.2(4) . . no
C12 Fe2 C14 C15 81.3(3) . . no
As7 Fe2 C13 C14 -89.7(2) . . no
As9 Fe2 C15 C14 153.3(2) . . no
C13 Fe2 C15 C14 -37.3(2) . . no
As10 Fe2 C13 C12 46.1(3) . . no
As10 Fe2 C15 C14 -155.9(2) . . no
C14 Fe2 C13 C18 121.4(5) . . no
C14 Fe2 C12 C17 158.9(5) . . no
C15 Fe2 C12 C17 -157.6(5) . . no
As6 Fe2 C14 C13 44.9(3) . . no
C15 Fe2 C13 C12 -80.6(3) . . no
As7 Fe2 C14 C13 96.2(2) . . no
As6 Fe2 C12 C11 152.1(2) . . no
As7 Fe2 C12 C11 -157.9(2) . . no
C11 Fe2 C15 C14 -118.2(4) . . no
C12 Fe2 C15 C14 -80.5(3) . . no
As6 Fe2 C13 C14 -145.5(2) . . no
C14 Fe2 C11 C15 -37.9(3) . . no
As7 Fe2 C14 C15 -144.7(2) . . no
As10 Fe2 C11 C12 -88.6(3) . . no
C13 Fe2 C11 C12 37.3(3) . . no
C14 Fe2 C11 C12 80.7(3) . . no
As9 Fe2 C12 C11 46.2(3) . . no
C13 Fe2 C11 C15 -81.3(3) . . no
C15 Fe2 C13 C18 158.7(5) . . no
As6 Fe2 C14 C15 164.04(19) . . no
As10 Fe2 C11 C15 152.8(2) . . no
C12 Fe2 C14 C13 -37.9(3) . . no
As8 Fe2 C13 C12 -157.8(2) . . no
C15 Fe2 C14 C13 -119.2(4) . . no
As10 Fe2 C12 C11 96.6(2) . . no
As6 Fe2 C11 C15 -157.3(2) . . no
As7 Fe2 C13 C12 152.4(2) . . no
As9 Fe2 C11 C15 97.0(3) . . no
C11 Fe2 C14 C13 -81.4(3) . . no
As9 Fe2 C14 C13 -156.8(2) . . no
As8 Fe2 C14 C13 152.0(2) . . no
C15 Fe2 C11 C12 118.6(4) . . no
As6 Fe2 C13 C12 96.5(2) . . no
As8 Fe2 C11 C15 47.0(3) . . no
C2 C1 C5 C4 -0.2(5) . . no
Fe1 C1 C2 C3 60.3(3) . . no
C2 C1 C5 C10 -176.6(4) . . no
C6 C1 C2 C7 1.6(8) . . no
C6 C1 C5 C10 -1.2(7) . . no
Fe1 C1 C2 C7 -122.7(5) . . no
Fe1 C1 C5 C4 -61.0(3) . . no
C5 C1 C2 Fe1 -60.4(3) . . no
C6 C1 C2 C3 -175.4(4) . . no
C2 C1 C5 Fe1 60.8(3) . . no
C6 C1 C5 C4 175.2(4) . . no
C5 C1 C2 C7 177.0(5) . . no
C6 C1 C2 Fe1 124.3(4) . . no
C5 C1 C2 C3 -0.1(5) . . no
C6 C1 C5 Fe1 -123.8(4) . . no
Fe1 C1 C5 C10 122.6(5) . . no
C7 C2 C3 C8 -1.9(8) . . no
C1 C2 C3 C4 0.3(5) . . no
C1 C2 C3 C8 175.1(4) . . no
Fe1 C2 C3 C8 -125.2(5) . . no
Fe1 C2 C3 C4 60.0(3) . . no
C7 C2 C3 C4 -176.7(5) . . no
C7 C2 C3 Fe1 123.3(5) . . no
C1 C2 C3 Fe1 -59.7(3) . . no
C8 C3 C4 C5 -175.2(5) . . no
Fe1 C3 C4 C9 -124.1(5) . . no
Fe1 C3 C4 C5 59.8(3) . . no
C8 C3 C4 C9 1.0(8) . . no
C8 C3 C4 Fe1 125.1(5) . . no
C2 C3 C4 C5 -0.4(5) . . no
C2 C3 C4 Fe1 -60.2(3) . . no
C2 C3 C4 C9 175.8(5) . . no
C9 C4 C5 C10 0.8(8) . . no
C9 C4 C5 C1 -175.8(5) . . no
Fe1 C4 C5 C1 60.5(3) . . no
Fe1 C4 C5 C10 -122.9(4) . . no
C3 C4 C5 C1 0.3(5) . . no
C3 C4 C5 Fe1 -60.2(3) . . no
C3 C4 C5 C10 176.9(4) . . no
C9 C4 C5 Fe1 123.7(5) . . no
Hg1 C31 C36 F4 4.8(6) . . no
C32 C31 C36 C35 0.8(7) . . no
C32 C31 C36 F4 -179.3(4) . . no
Hg1 C31 C32 C33 176.4(3) . . no
C36 C31 C32 C33 0.5(6) . . no
Hg1 C31 C36 C35 -175.2(3) . . no
Hg1 C31 C32 Hg2 -1.6(5) . . no
C36 C31 C32 Hg2 -177.5(3) . . no
Hg2 C32 C33 C34 176.6(4) . . no
Hg2 C32 C33 F1 -2.1(6) . . no
C31 C32 C33 F1 179.8(4) . . no
C31 C32 C33 C34 -1.5(7) . . no
F1 C33 C34 C35 179.8(4) . . no
F1 C33 C34 F2 -1.5(6) . . no
C32 C33 C34 C35 1.1(7) . . no
C32 C33 C34 F2 179.7(4) . . no
F2 C34 C35 F3 0.5(6) . . no
F2 C34 C35 C36 -178.5(4) . . no
C33 C34 C35 C36 0.2(7) . . no
C33 C34 C35 F3 179.2(4) . . no
F3 C35 C36 C31 179.9(4) . . no
C34 C35 C36 C31 -1.2(7) . . no
C34 C35 C36 F4 178.9(4) . . no
F3 C35 C36 F4 -0.1(6) . . no
Hg2 C37 C38 C39 -175.6(3) . . no
C42 C37 C38 Hg3 -178.4(3) . . no
C38 C37 C42 F8 179.7(4) . . no
Hg2 C37 C42 C41 175.7(3) . . no
C42 C37 C38 C39 2.9(6) . . no
Hg2 C37 C38 Hg3 3.1(5) . . no
C38 C37 C42 C41 -2.9(7) . . no
Hg2 C37 C42 F8 -1.8(6) . . no
Hg3 C38 C39 F5 -0.6(6) . . no
C37 C38 C39 F5 178.1(4) . . no
C37 C38 C39 C40 -0.2(7) . . no
Hg3 C38 C39 C40 -178.9(3) . . no
C38 C39 C40 C41 -2.7(7) . . no
F5 C39 C40 C41 178.9(4) . . no
F5 C39 C40 F6 -0.6(6) . . no
C38 C39 C40 F6 177.8(4) . . no
F6 C40 C41 C42 -177.7(4) . . no
F6 C40 C41 F7 0.5(7) . . no
C39 C40 C41 F7 -179.0(4) . . no
C39 C40 C41 C42 2.8(7) . . no
C40 C41 C42 C37 0.0(7) . . no
F7 C41 C42 C37 -178.2(4) . . no
C40 C41 C42 F8 177.5(4) . . no
F7 C41 C42 F8 -0.7(6) . . no
Hg3 C43 C44 C45 -173.7(3) . . no
C48 C43 C44 Hg1 177.3(3) . . no
Hg3 C43 C44 Hg1 2.3(5) . . no
C44 C43 C48 F12 178.8(4) . . no
Hg3 C43 C48 C47 172.6(4) . . no
C48 C43 C44 C45 1.3(6) . . no
C44 C43 C48 C47 -2.5(7) . . no
Hg3 C43 C48 F12 -6.0(6) . . no
Hg1 C44 C45 C46 -174.8(4) . . no
Hg1 C44 C45 F9 3.8(6) . . no
C43 C44 C45 C46 1.2(7) . . no
C43 C44 C45 F9 179.8(4) . . no
C44 C45 C46 F10 178.0(4) . . no
F9 C45 C46 C47 178.8(4) . . no
F9 C45 C46 F10 -0.6(7) . . no
C44 C45 C46 C47 -2.6(7) . . no
F10 C46 C47 C48 -179.2(4) . . no
C45 C46 C47 C48 1.4(7) . . no
C45 C46 C47 F11 -178.6(4) . . no
F10 C46 C47 F11 0.8(7) . . no
F11 C47 C48 C43 -178.8(4) . . no
C46 C47 C48 F12 179.8(4) . . no
F11 C47 C48 F12 -0.1(6) . . no
C46 C47 C48 C43 1.2(7) . . no
C26 C21 C22 C27 -0.2(8) . . no
Fe3 C21 C25 C24 -60.7(3) . . no
C22 C21 C25 C30 -175.6(4) . . no
C26 C21 C22 Fe3 124.5(5) . . no
C26 C21 C22 C23 -175.3(5) . . no
C22 C21 C25 C24 -0.3(5) . . no
Fe3 C21 C22 C23 60.2(3) . . no
Fe3 C21 C22 C27 -124.8(4) . . no
C25 C21 C22 Fe3 -60.4(3) . . no
C25 C21 C22 C27 174.8(4) . . no
Fe3 C21 C25 C30 124.1(4) . . no
C22 C21 C25 Fe3 60.3(3) . . no
C26 C21 C25 C24 174.8(5) . . no
C26 C21 C25 Fe3 -124.5(5) . . no
C25 C21 C22 C23 -0.2(5) . . no
C26 C21 C25 C30 -0.4(8) . . no
C21 C22 C23 C24 0.7(5) . . no
C21 C22 C23 C28 175.4(4) . . no
C27 C22 C23 C28 0.3(7) . . no
Fe3 C22 C23 C24 60.8(3) . . no
C27 C22 C23 C24 -174.4(4) . . no
C27 C22 C23 Fe3 124.8(4) . . no
Fe3 C22 C23 C28 -124.5(4) . . no
C21 C22 C23 Fe3 -60.1(3) . . no
C22 C23 C24 C25 -0.9(5) . . no
C22 C23 C24 C29 174.9(4) . . no
C22 C23 C24 Fe3 -60.4(3) . . no
C28 C23 C24 C29 0.2(7) . . no
Fe3 C23 C24 C25 59.6(3) . . no
C28 C23 C24 C25 -175.6(4) . . no
Fe3 C23 C24 C29 -124.7(5) . . no
C28 C23 C24 Fe3 124.8(5) . . no
C23 C24 C25 Fe3 -59.5(3) . . no
C23 C24 C25 C30 175.9(4) . . no
Fe3 C24 C25 C30 -124.5(5) . . no
C23 C24 C25 C21 0.8(5) . . no
Fe3 C24 C25 C21 60.3(3) . . no
C29 C24 C25 C21 -175.0(4) . . no
C29 C24 C25 C30 0.2(8) . . no
C29 C24 C25 Fe3 124.7(5) . . no
C12 C11 C15 Fe2 -60.0(3) . . no
Fe2 C11 C15 C14 61.0(3) . . no
Fe2 C11 C15 C20 -123.0(5) . . no
C12 C11 C15 C14 1.0(5) . . no
C16 C11 C15 Fe2 124.2(4) . . no
C16 C11 C15 C14 -174.8(4) . . no
C15 C11 C12 C13 -0.4(5) . . no
C16 C11 C12 C17 -0.4(7) . . no
C16 C11 C12 C13 175.4(4) . . no
C15 C11 C12 C17 -176.2(4) . . no
Fe2 C11 C12 C17 123.8(5) . . no
Fe2 C11 C12 C13 -60.5(3) . . no
C16 C11 C12 Fe2 -124.2(4) . . no
C15 C11 C12 Fe2 60.0(3) . . no
C12 C11 C15 C20 177.0(4) . . no
C16 C11 C15 C20 1.2(7) . . no
C11 C12 C13 C14 -0.2(5) . . no
Fe2 C12 C13 C18 122.6(4) . . no
C11 C12 C13 Fe2 60.3(3) . . no
C11 C12 C13 C18 -177.1(4) . . no
C17 C12 C13 C14 175.5(4) . . no
C17 C12 C13 C18 -1.3(7) . . no
Fe2 C12 C13 C14 -60.6(3) . . no
C17 C12 C13 Fe2 -123.9(5) . . no
C12 C13 C14 Fe2 60.4(3) . . no
Fe2 C13 C14 C19 125.3(5) . . no
C18 C13 C14 C19 2.5(7) . . no
C12 C13 C14 C15 0.8(5) . . no
C12 C13 C14 C19 -174.4(4) . . no
C18 C13 C14 Fe2 -122.8(4) . . no
C18 C13 C14 C15 177.7(4) . . no
Fe2 C13 C14 C15 -59.5(3) . . no
Fe2 C14 C15 C11 -60.9(3) . . no
Fe2 C14 C15 C20 123.1(4) . . no
C13 C14 C15 Fe2 59.8(3) . . no
C13 C14 C15 C11 -1.1(5) . . no
C13 C14 C15 C20 -177.2(4) . . no
C19 C14 C15 Fe2 -125.0(5) . . no
C19 C14 C15 C11 174.1(4) . . no
C19 C14 C15 C20 -2.0(7) . . no
C53 C49 C50 C51 179.5(6) . . no
C50 C49 C50 C51 -0.5(10) 2_555 . no
C49 C50 C51 C52 1.0(12) . . no
C50 C51 C52 C51 -0.5(10) . 2_555 no
C59 C54 C55 C56 -0.11(15) . . no
C60 C54 C55 C56 -177.98(9) . . no
C55 C54 C59 C58 0.12(15) . . no
C60 C54 C59 C58 177.97(9) . . no
C54 C55 C56 C57 0.11(14) . . no
C55 C56 C57 C58 -0.12(15) . . no
C56 C57 C58 C59 0.14(15) . . no
C57 C58 C59 C54 -0.14(15) . . no
