#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179805 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010126.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_7010126
loop_
_publ_author_name
'Bellamy, Dena'
'Christofides, Aristides'
'Connelly, Neil G.'
'Lewis, Gareth R.'
'Orpen, A. Guy'
'Thornton, Peter'
_publ_section_title
;
 Structure dependence on redox state and charge in
 [Fe4(μ3-S4)(η-C5H5)4]m[M(mnt)2]n (M = Ni or Pt, m,
 n = 1 or 2)
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4038
_journal_paper_doi               10.1039/b006262f
_journal_year                    2000
_chemical_formula_sum            'C36 H20 Fe4 N8 Pt2 S12'
_chemical_formula_weight         1562.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                99.398(9)
_cell_angle_beta                 109.254(14)
_cell_angle_gamma                103.937(13)
_cell_formula_units_Z            4
_cell_length_a                   15.4336(10)
_cell_length_b                   15.681(2)
_cell_length_c                   20.781(3)
_cell_measurement_reflns_used    167
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.06
_cell_volume                     4443.6(11)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21349
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    8.149
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.625
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.184
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         15050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_obs          0.0402
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0117P)²+36.1636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0900
_refine_ls_wR_factor_obs         0.0778
_reflns_number_observed          12507
_reflns_number_total             15053
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006262f.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0117P)^2^+36.1636P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0117P)^2^+36.1636P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4443.6(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.77150(2) 0.03455(2) 0.50977(2) 0.02311(8) Uani 1 d . .
Pt2 Pt 0.85348(2) 0.05493(2) 0.32800(2) 0.02255(8) Uani 1 d . .
Pt3 Pt 0.76548(2) -0.03222(2) 0.14316(2) 0.02353(8) Uani 1 d . .
Pt4 Pt 0.51686(3) -0.75156(2) 0.05125(2) 0.02648(9) Uani 1 d . .
Fe1 Fe 0.32468(9) -0.42213(8) -0.32042(6) 0.0221(3) Uani 1 d . .
Fe2 Fe 0.34267(9) -0.43262(8) -0.44483(6) 0.0224(3) Uani 1 d . .
Fe3 Fe 0.49872(9) -0.25282(8) -0.31656(6) 0.0219(3) Uani 1 d . .
Fe4 Fe 0.51178(9) -0.41080(8) -0.29172(6) 0.0230(3) Uani 1 d . .
Fe5 Fe 0.97254(9) -0.74255(9) -0.09199(7) 0.0276(3) Uani 1 d . .
Fe6 Fe 0.84010(9) -0.65435(9) -0.20466(7) 0.0261(3) Uani 1 d . .
Fe7 Fe 0.83715(9) -0.84178(8) -0.21729(6) 0.0220(3) Uani 1 d . .
Fe8 Fe 1.00303(9) -0.66829(8) -0.21413(7) 0.0254(3) Uani 1 d . .
S1 S 0.9316(2) 0.0684(2) 0.53206(13) 0.0321(5) Uani 1 d . .
S2 S 0.7777(2) 0.1765(2) 0.49805(13) 0.0313(5) Uani 1 d . .
S3 S 0.6102(2) -0.00076(15) 0.48513(13) 0.0309(5) Uani 1 d . .
S4 S 0.7630(2) -0.1115(2) 0.51054(13) 0.0297(5) Uani 1 d . .
S5 S 1.0103(2) 0.0760(2) 0.34243(12) 0.0286(5) Uani 1 d . .
S6 S 0.8700(2) 0.20005(15) 0.32035(12) 0.0285(5) Uani 1 d . .
S7 S 0.6971(2) 0.0355(2) 0.31242(12) 0.0279(5) Uani 1 d . .
S8 S 0.8344(2) -0.0911(2) 0.33525(12) 0.0279(5) Uani 1 d . .
S9 S 0.9221(2) 0.0049(2) 0.15380(12) 0.0295(5) Uani 1 d . .
S10 S 0.7655(2) 0.1105(2) 0.13617(12) 0.0289(5) Uani 1 d . .
S11 S 0.6094(2) -0.0698(2) 0.13426(12) 0.0278(5) Uani 1 d . .
S12 S 0.7673(2) -0.1739(2) 0.15226(13) 0.0293(5) Uani 1 d . .
S13 S 0.3613(2) -0.7763(2) 0.04120(12) 0.0306(5) Uani 1 d . .
S14 S 0.5089(2) -0.8927(2) 0.06722(14) 0.0353(6) Uani 1 d . .
S15 S 0.6678(2) -0.7328(2) 0.05283(13) 0.0342(5) Uani 1 d . .
S16 S 0.5245(2) -0.6126(2) 0.03075(13) 0.0314(5) Uani 1 d . .
S17 S 0.3795(2) -0.51408(14) -0.37262(12) 0.0249(5) Uani 1 d . .
S18 S 0.3377(2) -0.31213(14) -0.37813(11) 0.0243(5) Uani 1 d . .
S19 S 0.5030(2) -0.36552(15) -0.39079(11) 0.0239(5) Uani 1 d . .
S20 S 0.4567(2) -0.31591(15) -0.24181(11) 0.0250(5) Uani 1 d . .
S21 S 0.9861(2) -0.6091(2) -0.11879(12) 0.0327(5) Uani 1 d . .
S22 S 0.8546(2) -0.75009(14) -0.28580(11) 0.0247(5) Uani 1 d . .
S23 S 0.8207(2) -0.74707(15) -0.13671(12) 0.0271(5) Uani 1 d . .
S24 S 0.9970(2) -0.79982(15) -0.18434(11) 0.0235(5) Uani 1 d . .
N1 N 1.1352(7) 0.2640(7) 0.5389(6) 0.056(3) Uani 1 d . .
N2 N 0.9496(7) 0.3849(6) 0.4917(5) 0.049(2) Uani 1 d . .
N3 N 0.3955(7) -0.2054(6) 0.4382(5) 0.047(2) Uani 1 d . .
N4 N 0.5732(6) -0.3367(6) 0.4673(5) 0.039(2) Uani 1 d . .
N5 N 1.2272(6) 0.2526(6) 0.3565(5) 0.043(2) Uani 1 d . .
N6 N 1.0484(7) 0.4070(6) 0.3245(5) 0.047(2) Uani 1 d . .
N7 N 0.4769(6) -0.1385(6) 0.3002(5) 0.048(2) Uani 1 d . .
N8 N 0.6431(7) -0.2969(6) 0.3203(5) 0.047(2) Uani 1 d . .
N9 N 1.1258(6) 0.1973(7) 0.1689(5) 0.052(2) Uani 1 d . .
N10 N 0.4187(7) -0.2675(7) 0.1353(5) 0.051(2) Uani 1 d . .
N10 N 0.9278(7) 0.3338(6) 0.1497(5) 0.044(2) Uani 1 d . .
N11 N 0.6152(7) -0.3920(6) 0.1553(5) 0.049(2) Uani 1 d . .
N13 N 0.1533(7) -0.9582(7) 0.0388(5) 0.050(2) Uani 1 d . .
N14 N 0.3315(8) -1.0962(7) 0.0747(6) 0.061(3) Uani 1 d . .
N15 N 0.8467(7) -0.5824(6) 0.0024(5) 0.047(2) Uani 1 d . .
N16 N 0.6857(7) -0.4296(7) -0.0115(6) 0.060(3) Uani 1 d . .
C1 C 0.9614(6) 0.1763(6) 0.5220(5) 0.028(2) Uani 1 d . .
C2 C 1.0590(7) 0.2214(7) 0.5311(6) 0.038(2) Uani 1 d . .
C3 C 0.8940(7) 0.2227(6) 0.5062(5) 0.029(2) Uani 1 d . .
C4 C 0.9231(7) 0.3118(7) 0.4971(5) 0.034(2) Uani 1 d . .
C5 C 0.5766(7) -0.1165(6) 0.4755(5) 0.027(2) Uani 1 d . .
C6 C 0.4751(8) -0.1638(6) 0.4542(5) 0.034(2) Uani 1 d . .
C7 C 0.6410(6) -0.1631(6) 0.4858(4) 0.025(2) Uani 1 d . .
C8 C 0.6053(7) -0.2606(6) 0.4759(5) 0.031(2) Uani 1 d . .
C9 C 1.0487(6) 0.1872(6) 0.3405(4) 0.026(2) Uani 1 d . .
C10 C 1.1485(7) 0.2242(6) 0.3499(5) 0.031(2) Uani 1 d . .
C11 C 0.9886(6) 0.2411(6) 0.3306(5) 0.026(2) Uani 1 d . .
C12 C 1.0222(7) 0.3331(7) 0.3278(5) 0.034(2) Uani 1 d . .
C13 C 0.6571(6) -0.0754(6) 0.3151(4) 0.026(2) Uani 1 d . .
C14 C 0.5570(7) -0.1099(7) 0.3067(5) 0.035(2) Uani 1 d . .
C15 C 0.7154(6) -0.1294(6) 0.3242(5) 0.027(2) Uani 1 d . .
C16 C 0.6766(7) -0.2222(6) 0.3238(5) 0.031(2) Uani 1 d . .
C17 C 0.9505(7) 0.1179(6) 0.1520(5) 0.030(2) Uani 1 d . .
C18 C 1.0470(7) 0.1617(7) 0.1604(5) 0.034(2) Uani 1 d . .
C19 C 0.8816(7) 0.1633(6) 0.1447(5) 0.029(2) Uani 1 d . .
C20 C 0.9077(6) 0.2585(7) 0.1468(5) 0.027(2) Uani 1 d . .
C21 C 0.5850(6) -0.1810(6) 0.1398(4) 0.024(2) Uani 1 d . .
C22 C 0.4915(7) -0.2277(7) 0.1364(5) 0.032(2) Uani 1 d . .
C23 C 0.6523(6) -0.2256(6) 0.1470(5) 0.028(2) Uani 1 d . .
C24 C 0.6310(6) -0.3195(6) 0.1508(5) 0.030(2) Uani 1 d . .
C25 C 0.3273(7) -0.8867(7) 0.0473(4) 0.030(2) Uani 1 d . .
C26 C 0.2303(8) -0.9259(7) 0.0420(5) 0.036(2) Uani 1 d . .
C27 C 0.3922(7) -0.9368(6) 0.0593(5) 0.030(2) Uani 1 d . .
C28 C 0.3593(8) -1.0265(7) 0.0664(5) 0.039(2) Uani 1 d . .
C29 C 0.6951(7) -0.6323(6) 0.0305(5) 0.029(2) Uani 1 d . .
C30 C 0.7812(7) -0.6034(7) 0.0164(5) 0.036(2) Uani 1 d . .
C31 C 0.6338(7) -0.5798(6) 0.0222(5) 0.031(2) Uani 1 d . .
C32 C 0.6602(7) -0.4962(7) 0.0026(6) 0.038(2) Uani 1 d . .
C33 C 0.1842(7) -0.5140(8) -0.3547(6) 0.050(3) Uani 1 d . .
H33A H 0.1464(7) -0.5544(8) -0.4024(6) 0.060 Uiso 1 calc R .
C34 C 0.1820(7) -0.4265(8) -0.3308(6) 0.044(3) Uani 1 d . .
H34A H 0.1424(7) -0.3943(8) -0.3580(6) 0.053 Uiso 1 calc R .
C35 C 0.2455(8) -0.3947(7) -0.2602(6) 0.044(3) Uani 1 d . .
H35A H 0.2582(8) -0.3351(7) -0.2290(6) 0.053 Uiso 1 calc R .
C36 C 0.2848(7) -0.4621(8) -0.2395(6) 0.046(3) Uani 1 d . .
H36A H 0.3288(7) -0.4586(8) -0.1920(6) 0.056 Uiso 1 calc R .
C37 C 0.2463(8) -0.5365(7) -0.2982(8) 0.051(3) Uani 1 d . .
H37A H 0.2592(8) -0.5949(7) -0.2998(8) 0.061 Uiso 1 calc R .
C38 C 0.3372(7) -0.4267(6) -0.5453(5) 0.032(2) Uani 1 d . .
H38A H 0.3858(7) -0.3862(6) -0.5568(5) 0.038 Uiso 1 calc R .
C39 C 0.3326(7) -0.5155(6) -0.5378(5) 0.035(2) Uani 1 d . .
H39A H 0.3789(7) -0.5471(6) -0.5421(5) 0.042 Uiso 1 calc R .
C40 C 0.2484(7) -0.5525(6) -0.5253(5) 0.038(2) Uani 1 d . .
H40A H 0.2268(7) -0.6134(6) -0.5186(5) 0.046 Uiso 1 calc R .
C41 C 0.1999(7) -0.4873(7) -0.5260(5) 0.040(2) Uani 1 d . .
H41A H 0.1391(7) -0.4939(7) -0.5191(5) 0.048 Uiso 1 calc R .
C42 C 0.2541(8) -0.4110(7) -0.5389(5) 0.040(3) Uani 1 d . .
H42A H 0.2368(8) -0.3553(7) -0.5426(5) 0.048 Uiso 1 calc R .
C43 C 0.6009(8) -0.1425(7) -0.2343(5) 0.042(3) Uani 1 d . .
H43A H 0.6249(8) -0.1411(7) -0.1840(5) 0.050 Uiso 1 calc R .
C44 C 0.6428(7) -0.1663(6) -0.2811(6) 0.035(2) Uani 1 d . .
H44A H 0.7007(7) -0.1855(6) -0.2700(6) 0.042 Uiso 1 calc R .
C45 C 0.5888(9) -0.1569(7) -0.3466(6) 0.053(3) Uani 1 d . .
H45A H 0.6022(9) -0.1680(7) -0.3896(6) 0.063 Uiso 1 calc R .
C46 C 0.5128(9) -0.1272(7) -0.3394(6) 0.053(3) Uani 1 d . .
H46A H 0.4645(9) -0.1126(7) -0.3762(6) 0.064 Uiso 1 calc R .
C47 C 0.5220(8) -0.1170(7) -0.2695(6) 0.045(3) Uani 1 d . .
H47A H 0.4809(8) -0.0942(7) -0.2485(6) 0.054 Uiso 1 calc R .
C48 C 0.5461(7) -0.5097(8) -0.2403(6) 0.048(3) Uani 1 d . .
H48A H 0.5005(7) -0.5631(8) -0.2374(6) 0.057 Uiso 1 calc R .
C49 C 0.5846(9) -0.5052(8) -0.2928(6) 0.056(4) Uani 1 d . .
H49A H 0.5702(9) -0.5556(8) -0.3334(6) 0.068 Uiso 1 calc R .
C50 C 0.6519(8) -0.4182(10) -0.2747(7) 0.061(4) Uani 1 d . .
H50A H 0.6917(8) -0.3967(10) -0.3006(7) 0.073 Uiso 1 calc R .
C51 C 0.6550(7) -0.3708(7) -0.2124(7) 0.050(3) Uani 1 d . .
H51A H 0.6958(7) -0.3079(7) -0.1869(7) 0.059 Uiso 1 calc R .
C52 C 0.5909(8) -0.4256(8) -0.1910(5) 0.043(3) Uani 1 d . .
H52A H 0.5797(8) -0.4079(8) -0.1477(5) 0.051 Uiso 1 calc R .
C53 C 1.0916(7) -0.7748(8) -0.0239(5) 0.041(3) Uani 1 d . .
H53A H 1.1429(7) -0.7896(8) -0.0368(5) 0.050 Uiso 1 calc R .
C54 C 1.0928(7) -0.6855(8) 0.0047(5) 0.046(3) Uani 1 d . .
H54A H 1.1456(7) -0.6284(8) 0.0181(5) 0.055 Uiso 1 calc R .
C55 C 1.0048(7) -0.6976(8) 0.0151(5) 0.042(3) Uani 1 d . .
H55A H 0.9858(7) -0.6486(8) 0.0367(5) 0.051 Uiso 1 calc R .
C56 C 0.9513(7) -0.7903(8) -0.0066(5) 0.045(3) Uani 1 d . .
H56A H 0.8890(7) -0.8171(8) -0.0035(5) 0.054 Uiso 1 calc R .
C57 C 1.0056(9) -0.8379(8) -0.0314(5) 0.049(3) Uani 1 d . .
H57A H 0.9865(9) -0.9041(8) -0.0502(5) 0.059 Uiso 1 calc R .
C58 C 0.8105(11) -0.5526(10) -0.2580(10) 0.075(5) Uani 1 d . .
H58A H 0.8470(11) -0.5240(10) -0.2837(10) 0.090 Uiso 1 calc R .
C59 C 0.8289(11) -0.5219(10) -0.1877(11) 0.101(7) Uani 1 d . .
H59A H 0.8791(11) -0.4665(10) -0.1544(11) 0.122 Uiso 1 calc R .
C60 C 0.7595(15) -0.5808(15) -0.1737(8) 0.089(6) Uani 1 d . .
H60A H 0.7504(15) -0.5740(15) -0.1288(8) 0.107 Uiso 1 calc R .
C61 C 0.7001(9) -0.6462(10) -0.2360(10) 0.071(5) Uani 1 d . .
H61A H 0.6414(9) -0.6947(10) -0.2435(10) 0.086 Uiso 1 calc R .
C62 C 0.7339(11) -0.6274(10) -0.2853(7) 0.068(4) Uani 1 d . .
H62A H 0.7049(11) -0.6624(10) -0.3350(7) 0.081 Uiso 1 calc R .
C63 C 0.8291(7) -0.9807(6) -0.2371(6) 0.039(2) Uani 1 d . .
H63A H 0.8842(7) -1.0042(6) -0.2263(6) 0.047 Uiso 1 calc R .
C64 C 0.7809(7) -0.9633(6) -0.1925(5) 0.040(3) Uani 1 d . .
H64A H 0.7970(7) -0.9722(6) -0.1449(5) 0.048 Uiso 1 calc R .
C65 C 0.7038(7) -0.9334(6) -0.2281(6) 0.037(2) Uani 1 d . .
H65A H 0.6567(7) -0.9183(6) -0.2100(6) 0.044 Uiso 1 calc R .
C66 C 0.7061(6) -0.9307(6) -0.2950(5) 0.032(2) Uani 1 d . .
H66A H 0.6602(6) -0.9139(6) -0.3320(5) 0.039 Uiso 1 calc R .
C67 C 0.7837(7) -0.9601(6) -0.3007(5) 0.034(2) Uani 1 d . .
H67A H 0.8007(7) -0.9676(6) -0.3422(5) 0.041 Uiso 1 calc R .
C68 C 1.0408(9) -0.5708(11) -0.2676(10) 0.076(5) Uani 1 d . .
H68A H 1.0002(9) -0.5363(11) -0.2903(10) 0.092 Uiso 1 calc R .
C69 C 1.1064(10) -0.5440(8) -0.1992(8) 0.059(4) Uani 1 d . .
H69A H 1.1207(10) -0.4868(8) -0.1646(8) 0.071 Uiso 1 calc R .
C70 C 1.1509(8) -0.6080(9) -0.1881(6) 0.051(3) Uani 1 d . .
H70A H 1.2027(8) -0.6043(9) -0.1439(6) 0.061 Uiso 1 calc R .
C71 C 1.1156(8) -0.6762(8) -0.2482(7) 0.050(3) Uani 1 d . .
H71A H 1.1375(8) -0.7295(8) -0.2545(7) 0.060 Uiso 1 calc R .
C72 C 1.0438(8) -0.6568(9) -0.3005(6) 0.057(3) Uani 1 d . .
H72A H 1.0078(8) -0.6921(9) -0.3500(6) 0.068 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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
S2 Pt1 S4 174.57(9) . . ?
S2 Pt1 S1 89.95(8) . . ?
S4 Pt1 S1 89.69(8) . . ?
S2 Pt1 S3 90.20(8) . . ?
S4 Pt1 S3 90.06(8) . . ?
S1 Pt1 S3 178.87(9) . . ?
S7 Pt2 S6 88.89(8) . . ?
S7 Pt2 S5 179.04(8) . . ?
S6 Pt2 S5 90.31(8) . . ?
S7 Pt2 S8 90.21(8) . . ?
S6 Pt2 S8 179.09(8) . . ?
S5 Pt2 S8 90.59(8) . . ?
S10 Pt3 S12 178.95(9) . . ?
S10 Pt3 S9 89.80(8) . . ?
S12 Pt3 S9 89.82(8) . . ?
S10 Pt3 S11 90.61(8) . . ?
S12 Pt3 S11 89.75(8) . . ?
S9 Pt3 S11 179.08(8) . . ?
S15 Pt4 S13 175.77(9) . . ?
S15 Pt4 S16 89.97(9) . . ?
S13 Pt4 S16 90.53(8) . . ?
S15 Pt4 S14 89.23(9) . . ?
S13 Pt4 S14 90.10(9) . . ?
S16 Pt4 S14 177.66(9) . . ?
C35 Fe1 C33 64.4(4) . . ?
C35 Fe1 C36 39.0(4) . . ?
C33 Fe1 C36 64.9(4) . . ?
C35 Fe1 C37 64.5(4) . . ?
C33 Fe1 C37 38.9(5) . . ?
C36 Fe1 C37 38.4(4) . . ?
C35 Fe1 C34 38.7(4) . . ?
C33 Fe1 C34 38.5(4) . . ?
C36 Fe1 C34 65.4(4) . . ?
C37 Fe1 C34 64.9(4) . . ?
C35 Fe1 S17 151.4(3) . . ?
C33 Fe1 S17 95.6(3) . . ?
C36 Fe1 S17 115.1(3) . . ?
C37 Fe1 S17 87.0(3) . . ?
C34 Fe1 S17 132.1(3) . . ?
C35 Fe1 S20 91.1(3) . . ?
C33 Fe1 S20 154.1(3) . . ?
C36 Fe1 S20 91.0(3) . . ?
C37 Fe1 S20 124.3(4) . . ?
C34 Fe1 S20 124.1(3) . . ?
S17 Fe1 S20 103.69(9) . . ?
C35 Fe1 S18 106.7(3) . . ?
C33 Fe1 S18 114.7(4) . . ?
C36 Fe1 S18 144.6(3) . . ?
C37 Fe1 S18 153.5(4) . . ?
C34 Fe1 S18 92.3(3) . . ?
S17 Fe1 S18 100.25(9) . . ?
S20 Fe1 S18 78.94(9) . . ?
C35 Fe1 Fe2 147.0(3) . . ?
C33 Fe1 Fe2 99.5(3) . . ?
C36 Fe1 Fe2 160.1(3) . . ?
C37 Fe1 Fe2 121.8(4) . . ?
C34 Fe1 Fe2 110.8(3) . . ?
S17 Fe1 Fe2 51.50(7) . . ?
S20 Fe1 Fe2 106.01(7) . . ?
S18 Fe1 Fe2 51.79(6) . . ?
C35 Fe1 Fe4 135.1(3) . . ?
C33 Fe1 Fe4 143.6(4) . . ?
C36 Fe1 Fe4 109.4(3) . . ?
C37 Fe1 Fe4 113.4(3) . . ?
C34 Fe1 Fe4 173.7(3) . . ?
S17 Fe1 Fe4 52.55(7) . . ?
S20 Fe1 Fe4 51.17(7) . . ?
S18 Fe1 Fe4 90.65(7) . . ?
Fe2 Fe1 Fe4 75.32(5) . . ?
C39 Fe2 C38 39.8(3) . . ?
C39 Fe2 C42 65.1(4) . . ?
C38 Fe2 C42 39.1(4) . . ?
C39 Fe2 C40 39.4(4) . . ?
C38 Fe2 C40 66.4(4) . . ?
C42 Fe2 C40 64.7(4) . . ?
C39 Fe2 C41 65.2(4) . . ?
C38 Fe2 C41 65.8(4) . . ?
C42 Fe2 C41 38.5(4) . . ?
C40 Fe2 C41 38.4(4) . . ?
C39 Fe2 S17 100.8(3) . . ?
C38 Fe2 S17 138.8(3) . . ?
C42 Fe2 S17 153.1(3) . . ?
C40 Fe2 S17 89.7(3) . . ?
C41 Fe2 S17 115.5(3) . . ?
C39 Fe2 S18 156.2(3) . . ?
C38 Fe2 S18 117.0(3) . . ?
C42 Fe2 S18 92.9(3) . . ?
C40 Fe2 S18 140.2(3) . . ?
C41 Fe2 S18 103.8(3) . . ?
S17 Fe2 S18 102.99(9) . . ?
C39 Fe2 S19 101.2(3) . . ?
C38 Fe2 S19 95.1(3) . . ?
C42 Fe2 S19 124.7(3) . . ?
C40 Fe2 S19 136.2(3) . . ?
C41 Fe2 S19 160.8(3) . . ?
S17 Fe2 S19 79.13(9) . . ?
S18 Fe2 S19 83.45(9) . . ?
C39 Fe2 Fe1 147.5(3) . . ?
C38 Fe2 Fe1 168.7(3) . . ?
C42 Fe2 Fe1 130.1(3) . . ?
C40 Fe2 Fe1 114.7(3) . . ?
C41 Fe2 Fe1 107.6(3) . . ?
S17 Fe2 Fe1 51.78(7) . . ?
S18 Fe2 Fe1 54.40(7) . . ?
S19 Fe2 Fe1 91.15(7) . . ?
C46 Fe3 C47 39.0(4) . . ?
C46 Fe3 C43 65.3(4) . . ?
C47 Fe3 C43 38.8(4) . . ?
C46 Fe3 C45 39.2(5) . . ?
C47 Fe3 C45 65.1(4) . . ?
C43 Fe3 C45 64.8(4) . . ?
C46 Fe3 C44 65.2(4) . . ?
C47 Fe3 C44 64.8(4) . . ?
C43 Fe3 C44 38.5(4) . . ?
C45 Fe3 C44 38.5(4) . . ?
C46 Fe3 S20 136.5(4) . . ?
C47 Fe3 S20 99.7(3) . . ?
C43 Fe3 S20 90.5(3) . . ?
C45 Fe3 S20 154.6(3) . . ?
C44 Fe3 S20 117.4(3) . . ?
C46 Fe3 S19 119.0(4) . . ?
C47 Fe3 S19 156.2(3) . . ?
C43 Fe3 S19 135.8(3) . . ?
C45 Fe3 S19 91.4(3) . . ?
C44 Fe3 S19 99.9(3) . . ?
S20 Fe3 S19 103.72(9) . . ?
C46 Fe3 S18 96.1(3) . . ?
C47 Fe3 S18 105.1(3) . . ?
C43 Fe3 S18 140.8(3) . . ?
C45 Fe3 S18 122.4(4) . . ?
C44 Fe3 S18 160.2(3) . . ?
S20 Fe3 S18 80.13(9) . . ?
S19 Fe3 S18 83.34(9) . . ?
C46 Fe3 Fe4 169.0(4) . . ?
C47 Fe3 Fe4 144.5(3) . . ?
C43 Fe3 Fe4 111.9(3) . . ?
C45 Fe3 Fe4 129.8(4) . . ?
C44 Fe3 Fe4 105.7(3) . . ?
S20 Fe3 Fe4 52.32(7) . . ?
S19 Fe3 Fe4 54.70(7) . . ?
S18 Fe3 Fe4 92.17(7) . . ?
C49 Fe4 C48 39.6(5) . . ?
C49 Fe4 C50 39.3(5) . . ?
C48 Fe4 C50 65.8(5) . . ?
C49 Fe4 C52 64.3(4) . . ?
C48 Fe4 C52 38.3(4) . . ?
C50 Fe4 C52 63.8(4) . . ?
C49 Fe4 C51 64.0(4) . . ?
C48 Fe4 C51 64.3(4) . . ?
C50 Fe4 C51 37.4(5) . . ?
C52 Fe4 C51 37.9(4) . . ?
C49 Fe4 S20 154.0(3) . . ?
C48 Fe4 S20 116.6(4) . . ?
C50 Fe4 S20 133.5(4) . . ?
C52 Fe4 S20 90.0(3) . . ?
C51 Fe4 S20 98.7(4) . . ?
C49 Fe4 S17 89.4(3) . . ?
C48 Fe4 S17 90.6(3) . . ?
C50 Fe4 S17 123.0(4) . . ?
C52 Fe4 S17 125.0(3) . . ?
C51 Fe4 S17 152.3(3) . . ?
S20 Fe4 S17 103.42(9) . . ?
C49 Fe4 S19 104.0(4) . . ?
C48 Fe4 S19 142.4(4) . . ?
C50 Fe4 S19 90.9(3) . . ?
C52 Fe4 S19 152.2(3) . . ?
C51 Fe4 S19 114.6(3) . . ?
S20 Fe4 S19 100.84(9) . . ?
S17 Fe4 S19 77.56(9) . . ?
C49 Fe4 Fe3 146.2(4) . . ?
C48 Fe4 Fe3 162.3(3) . . ?
C50 Fe4 Fe3 110.5(4) . . ?
C52 Fe4 Fe3 124.0(3) . . ?
C51 Fe4 Fe3 101.8(3) . . ?
S20 Fe4 Fe3 52.10(7) . . ?
S17 Fe4 Fe3 104.94(8) . . ?
S19 Fe4 Fe3 51.89(6) . . ?
C49 Fe4 Fe1 134.3(4) . . ?
C48 Fe4 Fe1 110.1(3) . . ?
C50 Fe4 Fe1 173.4(4) . . ?
C52 Fe4 Fe1 116.5(3) . . ?
C51 Fe4 Fe1 146.6(4) . . ?
S20 Fe4 Fe1 52.53(7) . . ?
S17 Fe4 Fe1 50.92(7) . . ?
S19 Fe4 Fe1 89.97(7) . . ?
Fe3 Fe4 Fe1 74.97(5) . . ?
C55 Fe5 C54 39.7(4) . . ?
C55 Fe5 C56 38.9(4) . . ?
C54 Fe5 C56 66.1(4) . . ?
C55 Fe5 C53 64.7(4) . . ?
C54 Fe5 C53 39.1(4) . . ?
C56 Fe5 C53 64.3(4) . . ?
C55 Fe5 C57 64.6(4) . . ?
C54 Fe5 C57 65.3(4) . . ?
C56 Fe5 C57 38.4(4) . . ?
C53 Fe5 C57 37.9(4) . . ?
C55 Fe5 S24 155.5(3) . . ?
C54 Fe5 S24 117.9(3) . . ?
C56 Fe5 S24 135.0(3) . . ?
C53 Fe5 S24 91.1(3) . . ?
C57 Fe5 S24 99.3(3) . . ?
C55 Fe5 S23 101.1(3) . . ?
C54 Fe5 S23 138.5(3) . . ?
C56 Fe5 S23 90.9(3) . . ?
C53 Fe5 S23 154.3(3) . . ?
C57 Fe5 S23 117.4(3) . . ?
S24 Fe5 S23 102.90(10) . . ?
C55 Fe5 S21 98.8(3) . . ?
C54 Fe5 S21 93.0(3) . . ?
C56 Fe5 S21 133.7(3) . . ?
C53 Fe5 S21 123.7(3) . . ?
C57 Fe5 S21 158.3(3) . . ?
S24 Fe5 S21 91.20(10) . . ?
S23 Fe5 S21 78.11(9) . . ?
C55 Fe5 Fe7 145.9(3) . . ?
C54 Fe5 Fe7 168.1(3) . . ?
C56 Fe5 Fe7 112.8(3) . . ?
C53 Fe5 Fe7 129.1(3) . . ?
C57 Fe5 Fe7 106.1(3) . . ?
S24 Fe5 Fe7 53.63(7) . . ?
S23 Fe5 Fe7 52.07(7) . . ?
S21 Fe5 Fe7 95.48(8) . . ?
C60 Fe6 C61 38.8(6) . . ?
C60 Fe6 C62 63.2(5) . . ?
C61 Fe6 C62 37.2(5) . . ?
C60 Fe6 C59 38.6(7) . . ?
C61 Fe6 C59 64.0(6) . . ?
C62 Fe6 C59 62.5(6) . . ?
C60 Fe6 C58 63.3(5) . . ?
C61 Fe6 C58 62.4(5) . . ?
C62 Fe6 C58 36.5(5) . . ?
C59 Fe6 C58 37.6(7) . . ?
C60 Fe6 S22 149.5(5) . . ?
C61 Fe6 S22 111.3(5) . . ?
C62 Fe6 S22 88.4(4) . . ?
C59 Fe6 S22 137.7(7) . . ?
C58 Fe6 S22 101.0(5) . . ?
C60 Fe6 S21 107.8(6) . . ?
C61 Fe6 S21 146.2(5) . . ?
C62 Fe6 S21 150.1(5) . . ?
C59 Fe6 S21 92.3(4) . . ?
C58 Fe6 S21 113.7(5) . . ?
S22 Fe6 S21 102.45(10) . . ?
C60 Fe6 S23 92.7(5) . . ?
C61 Fe6 S23 95.5(4) . . ?
C62 Fe6 S23 128.8(5) . . ?
C59 Fe6 S23 124.6(7) . . ?
C58 Fe6 S23 155.3(3) . . ?
S22 Fe6 S23 97.37(9) . . ?
S21 Fe6 S23 77.82(9) . . ?
C60 Fe6 Fe8 152.1(7) . . ?
C61 Fe6 Fe8 159.1(5) . . ?
C62 Fe6 Fe8 122.5(4) . . ?
C59 Fe6 Fe8 116.1(6) . . ?
C58 Fe6 Fe8 104.0(3) . . ?
S22 Fe6 Fe8 53.16(7) . . ?
S21 Fe6 Fe8 52.15(7) . . ?
S23 Fe6 Fe8 100.15(8) . . ?
C60 Fe6 Fe7 133.4(6) . . ?
C61 Fe6 Fe7 110.8(4) . . ?
C62 Fe6 Fe7 117.8(4) . . ?
C59 Fe6 Fe7 171.7(7) . . ?
C58 Fe6 Fe7 147.1(5) . . ?
S22 Fe6 Fe7 49.30(7) . . ?
S21 Fe6 Fe7 89.52(8) . . ?
S23 Fe6 Fe7 48.07(7) . . ?
Fe8 Fe6 Fe7 71.19(5) . . ?
C66 Fe7 C67 39.4(4) . . ?
C66 Fe7 C64 65.2(4) . . ?
C67 Fe7 C64 65.3(4) . . ?
C66 Fe7 C63 65.4(4) . . ?
C67 Fe7 C63 39.0(4) . . ?
C64 Fe7 C63 38.6(4) . . ?
C66 Fe7 C65 39.0(4) . . ?
C67 Fe7 C65 65.7(4) . . ?
C64 Fe7 C65 38.8(4) . . ?
C63 Fe7 C65 65.1(4) . . ?
C66 Fe7 S23 114.2(3) . . ?
C67 Fe7 S23 152.1(3) . . ?
C64 Fe7 S23 98.0(3) . . ?
C63 Fe7 S23 135.0(3) . . ?
C65 Fe7 S23 87.2(3) . . ?
C66 Fe7 S22 92.6(3) . . ?
C67 Fe7 S22 93.4(3) . . ?
C64 Fe7 S22 156.7(3) . . ?
C63 Fe7 S22 127.1(3) . . ?
C65 Fe7 S22 125.3(3) . . ?
S23 Fe7 S22 97.66(9) . . ?
C66 Fe7 S24 143.8(3) . . ?
C67 Fe7 S24 105.2(3) . . ?
C64 Fe7 S24 113.0(3) . . ?
C63 Fe7 S24 90.7(3) . . ?
C65 Fe7 S24 151.8(3) . . ?
S23 Fe7 S24 101.89(9) . . ?
S22 Fe7 S24 80.32(9) . . ?
C66 Fe7 Fe5 161.4(3) . . ?
C67 Fe7 Fe5 148.3(3) . . ?
C64 Fe7 Fe5 101.1(3) . . ?
C63 Fe7 Fe5 112.5(3) . . ?
C65 Fe7 Fe5 122.4(3) . . ?
S23 Fe7 Fe5 52.85(7) . . ?
S22 Fe7 Fe5 102.06(8) . . ?
S24 Fe7 Fe5 51.79(7) . . ?
C66 Fe7 Fe6 110.6(3) . . ?
C67 Fe7 Fe6 135.5(3) . . ?
C64 Fe7 Fe6 144.3(3) . . ?
C63 Fe7 Fe6 174.5(3) . . ?
C65 Fe7 Fe6 114.5(3) . . ?
S23 Fe7 Fe6 49.52(7) . . ?
S22 Fe7 Fe6 48.14(7) . . ?
S24 Fe7 Fe6 90.96(7) . . ?
Fe5 Fe7 Fe6 72.50(5) . . ?
C70 Fe8 C69 37.7(5) . . ?
C70 Fe8 C71 37.7(4) . . ?
C69 Fe8 C71 63.5(4) . . ?
C70 Fe8 C72 64.6(4) . . ?
C69 Fe8 C72 65.0(5) . . ?
C71 Fe8 C72 39.0(5) . . ?
C70 Fe8 C68 63.5(5) . . ?
C69 Fe8 C68 37.9(5) . . ?
C71 Fe8 C68 64.5(4) . . ?
C72 Fe8 C68 39.6(5) . . ?
C70 Fe8 S21 101.8(3) . . ?
C69 Fe8 S21 89.0(3) . . ?
C71 Fe8 S21 138.5(4) . . ?
C72 Fe8 S21 151.8(4) . . ?
C68 Fe8 S21 112.7(5) . . ?
C70 Fe8 S22 154.6(3) . . ?
C69 Fe8 S22 139.1(5) . . ?
C71 Fe8 S22 117.9(4) . . ?
C72 Fe8 S22 91.1(3) . . ?
C68 Fe8 S22 102.9(5) . . ?
S21 Fe8 S22 103.36(10) . . ?
C70 Fe8 S24 102.7(4) . . ?
C69 Fe8 S24 139.0(4) . . ?
C71 Fe8 S24 91.1(3) . . ?
C72 Fe8 S24 115.5(4) . . ?
C68 Fe8 S24 154.1(4) . . ?
S21 Fe8 S24 91.01(10) . . ?
S22 Fe8 S24 80.40(9) . . ?
C70 Fe8 Fe6 148.7(4) . . ?
C69 Fe8 Fe6 115.0(4) . . ?
C71 Fe8 Fe6 165.1(4) . . ?
C72 Fe8 Fe6 126.2(4) . . ?
C68 Fe8 Fe6 104.8(3) . . ?
S21 Fe8 Fe6 53.84(7) . . ?
S22 Fe8 Fe6 52.43(7) . . ?
S24 Fe8 Fe6 97.54(7) . . ?
C1 S1 Pt1 102.9(3) . . ?
C3 S2 Pt1 103.0(3) . . ?
C5 S3 Pt1 102.1(3) . . ?
C7 S4 Pt1 102.2(3) . . ?
C9 S5 Pt2 102.3(3) . . ?
C11 S6 Pt2 102.9(3) . . ?
C13 S7 Pt2 102.4(3) . . ?
C15 S8 Pt2 102.2(3) . . ?
C17 S9 Pt3 103.6(3) . . ?
C19 S10 Pt3 103.4(3) . . ?
C21 S11 Pt3 102.8(3) . . ?
C23 S12 Pt3 103.0(3) . . ?
C25 S13 Pt4 102.8(3) . . ?
C27 S14 Pt4 103.1(3) . . ?
C29 S15 Pt4 103.1(3) . . ?
C31 S16 Pt4 102.4(3) . . ?
Fe2 S17 Fe1 76.71(8) . . ?
Fe2 S17 Fe4 97.88(9) . . ?
Fe1 S17 Fe4 76.53(8) . . ?
Fe2 S18 Fe3 96.00(9) . . ?
Fe2 S18 Fe1 73.81(8) . . ?
Fe3 S18 Fe1 92.36(9) . . ?
Fe3 S19 Fe2 96.68(9) . . ?
Fe3 S19 Fe4 73.41(8) . . ?
Fe2 S19 Fe4 93.79(9) . . ?
Fe3 S20 Fe4 75.58(8) . . ?
Fe3 S20 Fe1 96.48(9) . . ?
Fe4 S20 Fe1 76.30(8) . . ?
Fe8 S21 Fe6 74.01(9) . . ?
Fe8 S21 Fe5 88.90(10) . . ?
Fe6 S21 Fe5 95.37(10) . . ?
Fe6 S22 Fe8 74.41(8) . . ?
Fe6 S22 Fe7 82.56(9) . . ?
Fe8 S22 Fe7 94.20(9) . . ?
Fe7 S23 Fe5 75.08(8) . . ?
Fe7 S23 Fe6 82.41(9) . . ?
Fe5 S23 Fe6 96.33(9) . . ?
Fe5 S24 Fe7 74.58(8) . . ?
Fe5 S24 Fe8 88.76(9) . . ?
Fe7 S24 Fe8 92.77(9) . . ?
C3 C1 C2 118.7(8) . . ?
C3 C1 S1 121.9(7) . . ?
C2 C1 S1 119.4(7) . . ?
N1 C2 C1 174.3(10) . . ?
C1 C3 C4 119.1(8) . . ?
C1 C3 S2 122.0(7) . . ?
C4 C3 S2 118.9(7) . . ?
N2 C4 C3 177.7(10) . . ?
C7 C5 C6 120.1(8) . . ?
C7 C5 S3 122.6(7) . . ?
C6 C5 S3 117.3(7) . . ?
N3 C6 C5 176.4(10) . . ?
C5 C7 C8 118.4(8) . . ?
C5 C7 S4 122.8(7) . . ?
C8 C7 S4 118.8(6) . . ?
N4 C8 C7 176.9(10) . . ?
C11 C9 C10 120.1(8) . . ?
C11 C9 S5 122.9(7) . . ?
C10 C9 S5 116.9(7) . . ?
N5 C10 C9 179.0(11) . . ?
C9 C11 C12 121.7(8) . . ?
C9 C11 S6 121.6(7) . . ?
C12 C11 S6 116.8(7) . . ?
N6 C12 C11 179.1(11) . . ?
C15 C13 C14 121.0(8) . . ?
C15 C13 S7 122.6(7) . . ?
C14 C13 S7 116.4(7) . . ?
N7 C14 C13 179.2(10) . . ?
C13 C15 C16 119.7(8) . . ?
C13 C15 S8 122.6(7) . . ?
C16 C15 S8 117.7(7) . . ?
N8 C16 C15 176.9(11) . . ?
C19 C17 C18 122.5(9) . . ?
C19 C17 S9 120.9(7) . . ?
C18 C17 S9 116.6(7) . . ?
N9 C18 C17 178.3(10) . . ?
C17 C19 C20 120.2(8) . . ?
C17 C19 S10 122.3(7) . . ?
C20 C19 S10 117.5(7) . . ?
N10 C20 C19 178.5(10) . . ?
C23 C21 C22 119.1(8) . . ?
C23 C21 S11 122.2(7) . . ?
C22 C21 S11 118.7(7) . . ?
N10 C22 C21 176.9(10) . . ?
C21 C23 C24 121.9(8) . . ?
C21 C23 S12 122.2(7) . . ?
C24 C23 S12 115.8(7) . . ?
N11 C24 C23 178.5(10) . . ?
C27 C25 C26 120.2(9) . . ?
C27 C25 S13 121.8(7) . . ?
C26 C25 S13 118.0(7) . . ?
N13 C26 C25 178.5(10) . . ?
C25 C27 C28 118.3(9) . . ?
C25 C27 S14 122.0(7) . . ?
C28 C27 S14 119.7(7) . . ?
N14 C28 C27 176.5(10) . . ?
C31 C29 C30 118.8(9) . . ?
C31 C29 S15 121.6(7) . . ?
C30 C29 S15 119.6(7) . . ?
N15 C30 C29 177.2(11) . . ?
C29 C31 C32 119.1(9) . . ?
C29 C31 S16 122.6(7) . . ?
C32 C31 S16 118.2(7) . . ?
N16 C32 C31 176.7(11) . . ?
C34 C33 C37 108.9(10) . . ?
C34 C33 Fe1 71.6(6) . . ?
C37 C33 Fe1 71.1(6) . . ?
C35 C34 C33 106.3(10) . . ?
C35 C34 Fe1 69.0(6) . . ?
C33 C34 Fe1 69.9(5) . . ?
C34 C35 C36 109.9(10) . . ?
C34 C35 Fe1 72.3(6) . . ?
C36 C35 Fe1 71.6(6) . . ?
C37 C36 C35 107.0(10) . . ?
C37 C36 Fe1 71.2(6) . . ?
C35 C36 Fe1 69.4(6) . . ?
C36 C37 C33 108.0(9) . . ?
C36 C37 Fe1 70.4(6) . . ?
C33 C37 Fe1 70.0(6) . . ?
C42 C38 C39 106.5(9) . . ?
C42 C38 Fe2 71.8(6) . . ?
C39 C38 Fe2 70.1(5) . . ?
C38 C39 C40 108.7(9) . . ?
C38 C39 Fe2 70.1(5) . . ?
C40 C39 Fe2 71.9(6) . . ?
C41 C40 C39 107.6(9) . . ?
C41 C40 Fe2 71.7(5) . . ?
C39 C40 Fe2 68.8(5) . . ?
C40 C41 C42 107.7(9) . . ?
C40 C41 Fe2 69.9(5) . . ?
C42 C41 Fe2 69.7(5) . . ?
C41 C42 C38 109.5(9) . . ?
C41 C42 Fe2 71.8(6) . . ?
C38 C42 Fe2 69.0(5) . . ?
C44 C43 C47 108.6(9) . . ?
C44 C43 Fe3 71.9(5) . . ?
C47 C43 Fe3 70.5(6) . . ?
C43 C44 C45 108.0(10) . . ?
C43 C44 Fe3 69.6(5) . . ?
C45 C44 Fe3 70.6(6) . . ?
C44 C45 C46 107.6(10) . . ?
C44 C45 Fe3 70.9(6) . . ?
C46 C45 Fe3 69.1(6) . . ?
C47 C46 C45 107.8(10) . . ?
C47 C46 Fe3 70.7(6) . . ?
C45 C46 Fe3 71.7(6) . . ?
C43 C47 C46 108.0(10) . . ?
C43 C47 Fe3 70.6(6) . . ?
C46 C47 Fe3 70.3(6) . . ?
C52 C48 C49 106.1(10) . . ?
C52 C48 Fe4 72.2(6) . . ?
C49 C48 Fe4 69.0(6) . . ?
C50 C49 C48 108.5(10) . . ?
C50 C49 Fe4 72.0(6) . . ?
C48 C49 Fe4 71.5(6) . . ?
C51 C50 C49 107.2(10) . . ?
C51 C50 Fe4 72.6(7) . . ?
C49 C50 Fe4 68.6(6) . . ?
C50 C51 C52 109.2(10) . . ?
C50 C51 Fe4 69.9(6) . . ?
C52 C51 Fe4 70.6(6) . . ?
C51 C52 C48 108.9(11) . . ?
C51 C52 Fe4 71.5(6) . . ?
C48 C52 Fe4 69.5(6) . . ?
C57 C53 C54 109.3(9) . . ?
C57 C53 Fe5 71.4(6) . . ?
C54 C53 Fe5 69.0(5) . . ?
C55 C54 C53 105.3(10) . . ?
C55 C54 Fe5 68.8(6) . . ?
C53 C54 Fe5 71.9(6) . . ?
C56 C55 C54 110.1(10) . . ?
C56 C55 Fe5 72.7(6) . . ?
C54 C55 Fe5 71.5(6) . . ?
C55 C56 C57 107.0(9) . . ?
C55 C56 Fe5 68.4(6) . . ?
C57 C56 Fe5 71.9(6) . . ?
C53 C57 C56 108.3(10) . . ?
C53 C57 Fe5 70.7(6) . . ?
C56 C57 Fe5 69.7(6) . . ?
C62 C58 C59 108.1(13) . . ?
C62 C58 Fe6 70.3(7) . . ?
C59 C58 Fe6 69.9(8) . . ?
C58 C59 C60 106.9(12) . . ?
C58 C59 Fe6 72.4(7) . . ?
C60 C59 Fe6 69.1(8) . . ?
C61 C60 C59 107.4(13) . . ?
C61 C60 Fe6 71.3(7) . . ?
C59 C60 Fe6 72.4(8) . . ?
C62 C61 C60 107.2(13) . . ?
C62 C61 Fe6 72.2(8) . . ?
C60 C61 Fe6 69.9(7) . . ?
C58 C62 C61 110.3(13) . . ?
C58 C62 Fe6 73.2(8) . . ?
C61 C62 Fe6 70.5(7) . . ?
C64 C63 C67 108.1(9) . . ?
C64 C63 Fe7 70.6(5) . . ?
C67 C63 Fe7 69.8(5) . . ?
C63 C64 C65 108.8(9) . . ?
C63 C64 Fe7 70.8(5) . . ?
C65 C64 Fe7 71.0(5) . . ?
C64 C65 C66 107.2(9) . . ?
C64 C65 Fe7 70.1(5) . . ?
C66 C65 Fe7 69.4(5) . . ?
C65 C66 C67 108.3(8) . . ?
C65 C66 Fe7 71.6(5) . . ?
C67 C66 Fe7 70.3(5) . . ?
C63 C67 C66 107.7(9) . . ?
C63 C67 Fe7 71.2(5) . . ?
C66 C67 Fe7 70.3(5) . . ?
C69 C68 C72 107.9(10) . . ?
C69 C68 Fe8 70.7(7) . . ?
C72 C68 Fe8 70.1(6) . . ?
C70 C69 C68 108.8(11) . . ?
C70 C69 Fe8 70.7(7) . . ?
C68 C69 Fe8 71.5(7) . . ?
C71 C70 C69 109.5(11) . . ?
C71 C70 Fe8 71.6(6) . . ?
C69 C70 Fe8 71.6(6) . . ?
C70 C71 C72 108.8(11) . . ?
C70 C71 Fe8 70.7(6) . . ?
C72 C71 Fe8 70.8(6) . . ?
C71 C72 C68 104.9(11) . . ?
C71 C72 Fe8 70.2(6) . . ?
C68 C72 Fe8 70.3(7) . . ?
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
Pt1 S2 2.261(2) . ?
Pt1 S4 2.266(2) . ?
Pt1 S1 2.266(2) . ?
Pt1 S3 2.274(2) . ?
Pt2 S7 2.263(2) . ?
Pt2 S6 2.266(2) . ?
Pt2 S5 2.271(2) . ?
Pt2 S8 2.273(2) . ?
Pt3 S10 2.266(2) . ?
Pt3 S12 2.267(2) . ?
Pt3 S9 2.272(2) . ?
Pt3 S11 2.274(2) . ?
Pt4 S15 2.265(2) . ?
Pt4 S13 2.270(2) . ?
Pt4 S16 2.270(2) . ?
Pt4 S14 2.272(2) . ?
Fe1 C35 2.081(10) . ?
Fe1 C33 2.103(9) . ?
Fe1 C36 2.108(10) . ?
Fe1 C37 2.118(9) . ?
Fe1 C34 2.124(9) . ?
Fe1 S17 2.158(2) . ?
Fe1 S20 2.208(2) . ?
Fe1 S18 2.263(2) . ?
Fe1 Fe2 2.673(2) . ?
Fe1 Fe4 2.703(2) . ?
Fe2 C39 2.081(9) . ?
Fe2 C38 2.081(9) . ?
Fe2 C42 2.117(9) . ?
Fe2 C40 2.121(9) . ?
Fe2 C41 2.145(9) . ?
Fe2 S17 2.149(2) . ?
Fe2 S18 2.187(2) . ?
Fe2 S19 2.240(2) . ?
Fe3 C46 2.078(10) . ?
Fe3 C47 2.083(10) . ?
Fe3 C43 2.085(9) . ?
Fe3 C45 2.111(10) . ?
Fe3 C44 2.114(9) . ?
Fe3 S20 2.161(2) . ?
Fe3 S19 2.177(2) . ?
Fe3 S18 2.254(2) . ?
Fe3 Fe4 2.652(2) . ?
Fe4 C49 2.064(10) . ?
Fe4 C48 2.096(10) . ?
Fe4 C50 2.107(11) . ?
Fe4 C52 2.130(9) . ?
Fe4 C51 2.141(10) . ?
Fe4 S20 2.167(2) . ?
Fe4 S17 2.207(2) . ?
Fe4 S19 2.259(2) . ?
Fe5 C55 2.071(10) . ?
Fe5 C54 2.107(10) . ?
Fe5 C56 2.126(10) . ?
Fe5 C53 2.145(9) . ?
Fe5 C57 2.155(11) . ?
Fe5 S24 2.170(2) . ?
Fe5 S23 2.196(3) . ?
Fe5 S21 2.232(3) . ?
Fe5 Fe7 2.663(2) . ?
Fe6 C60 2.066(12) . ?
Fe6 C61 2.084(11) . ?
Fe6 C62 2.104(12) . ?
Fe6 C59 2.108(13) . ?
Fe6 C58 2.139(11) . ?
Fe6 S22 2.175(3) . ?
Fe6 S21 2.220(3) . ?
Fe6 S23 2.222(3) . ?
Fe6 Fe8 2.643(2) . ?
Fe6 Fe7 2.896(2) . ?
Fe7 C66 2.096(8) . ?
Fe7 C67 2.097(9) . ?
Fe7 C64 2.113(9) . ?
Fe7 C63 2.116(9) . ?
Fe7 C65 2.125(9) . ?
Fe7 S23 2.173(3) . ?
Fe7 S22 2.214(2) . ?
Fe7 S24 2.224(2) . ?
Fe8 C70 2.091(10) . ?
Fe8 C69 2.102(10) . ?
Fe8 C71 2.102(10) . ?
Fe8 C72 2.110(11) . ?
Fe8 C68 2.112(10) . ?
Fe8 S21 2.171(3) . ?
Fe8 S22 2.196(2) . ?
Fe8 S24 2.238(2) . ?
S1 C1 1.710(10) . ?
S2 C3 1.706(9) . ?
S3 C5 1.721(9) . ?
S4 C7 1.720(9) . ?
S5 C9 1.712(9) . ?
S6 C11 1.715(9) . ?
S7 C13 1.716(9) . ?
S8 C15 1.713(9) . ?
S9 C17 1.729(9) . ?
S10 C19 1.720(9) . ?
S11 C21 1.724(8) . ?
S12 C23 1.724(9) . ?
S13 C25 1.723(10) . ?
S14 C27 1.709(10) . ?
S15 C29 1.711(9) . ?
S16 C31 1.719(10) . ?
N1 C2 1.148(12) . ?
N2 C4 1.157(12) . ?
N3 C6 1.149(12) . ?
N4 C8 1.135(12) . ?
N5 C10 1.141(12) . ?
N6 C12 1.154(12) . ?
N7 C14 1.163(12) . ?
N8 C16 1.139(12) . ?
N9 C18 1.150(12) . ?
N10 C22 1.137(12) . ?
N10 C20 1.132(12) . ?
N11 C24 1.131(12) . ?
N13 C26 1.149(13) . ?
N14 C28 1.137(13) . ?
N15 C30 1.130(12) . ?
N16 C32 1.144(13) . ?
C1 C3 1.391(12) . ?
C1 C2 1.434(13) . ?
C3 C4 1.424(13) . ?
C5 C7 1.352(12) . ?
C5 C6 1.440(13) . ?
C7 C8 1.449(13) . ?
C9 C11 1.388(12) . ?
C9 C10 1.443(13) . ?
C11 C12 1.428(13) . ?
C13 C15 1.367(12) . ?
C13 C14 1.448(13) . ?
C15 C16 1.432(13) . ?
C17 C19 1.397(13) . ?
C17 C18 1.420(13) . ?
C19 C20 1.439(13) . ?
C21 C23 1.367(12) . ?
C21 C22 1.426(12) . ?
C23 C24 1.451(13) . ?
C25 C27 1.400(13) . ?
C25 C26 1.434(13) . ?
C27 C28 1.426(14) . ?
C29 C31 1.384(13) . ?
C29 C30 1.438(14) . ?
C31 C32 1.442(13) . ?
C33 C34 1.39(2) . ?
C33 C37 1.41(2) . ?
C34 C35 1.39(2) . ?
C35 C36 1.40(2) . ?
C36 C37 1.39(2) . ?
C38 C42 1.406(14) . ?
C38 C39 1.415(13) . ?
C39 C40 1.415(14) . ?
C40 C41 1.404(14) . ?
C41 C42 1.405(14) . ?
C43 C44 1.385(14) . ?
C43 C47 1.386(15) . ?
C44 C45 1.393(15) . ?
C45 C46 1.40(2) . ?
C46 C47 1.39(2) . ?
C48 C52 1.386(15) . ?
C48 C49 1.41(2) . ?
C49 C50 1.40(2) . ?
C50 C51 1.36(2) . ?
C51 C52 1.39(2) . ?
C53 C57 1.396(15) . ?
C53 C54 1.42(2) . ?
C54 C55 1.419(14) . ?
C55 C56 1.400(15) . ?
C56 C57 1.41(2) . ?
C58 C62 1.33(2) . ?
C58 C59 1.37(2) . ?
C59 C60 1.38(2) . ?
C60 C61 1.38(2) . ?
C61 C62 1.34(2) . ?
C63 C64 1.399(15) . ?
C63 C67 1.406(14) . ?
C64 C65 1.409(14) . ?
C65 C66 1.411(14) . ?
C66 C67 1.414(13) . ?
C68 C69 1.37(2) . ?
C68 C72 1.43(2) . ?
C69 C70 1.35(2) . ?
C70 C71 1.35(2) . ?
C71 C72 1.41(2) . ?
