#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179805 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010127.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_7010127
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            'C28 H20 Fe4 N4 Pt S8'
_chemical_formula_weight         1087.45
_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                104.153(10)
_cell_angle_beta                 94.414(8)
_cell_angle_gamma                90.920(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1195(10)
_cell_length_b                   12.193(2)
_cell_length_c                   15.364(3)
_cell_measurement_reflns_used    214
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.04
_cell_volume                     1650.5(5)
_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  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7549
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    6.474
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_meas      ?
_exptl_crystal_description       diamonds
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.114
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_obs          0.0308
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+4.7000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0830
_refine_ls_wR_factor_obs         0.0817
_reflns_number_observed          5489
_reflns_number_total             5585
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b006262f.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+4.7000P] 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^)+(0.0450P)^2^+4.7000P] 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        1650.52(53)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010127
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 0.14297(2) 0.478729(14) 0.577327(11) 0.02114(8) Uani 1 d . .
Fe1 Fe 0.60224(7) 0.21713(5) 0.70927(4) 0.01904(15) Uani 1 d . .
Fe2 Fe 0.61398(7) 0.41842(5) 0.82637(4) 0.01887(15) Uani 1 d . .
Fe3 Fe 0.91021(7) 0.26208(5) 0.84362(4) 0.01965(15) Uani 1 d . .
Fe4 Fe 0.66707(7) 0.18316(5) 0.89506(4) 0.01803(14) Uani 1 d . .
S1 S 0.00392(14) 0.55276(10) 0.69290(8) 0.0247(2) Uani 1 d . .
S2 S 0.25947(14) 0.64939(11) 0.59609(9) 0.0274(3) Uani 1 d . .
S3 S 0.28500(14) 0.41321(11) 0.46289(8) 0.0270(3) Uani 1 d . .
S4 S 0.03095(14) 0.30394(10) 0.55241(8) 0.0257(3) Uani 1 d . .
S5 S 0.48610(12) 0.26692(9) 0.83160(7) 0.0197(2) Uani 1 d . .
S6 S 0.78917(12) 0.34232(9) 0.74359(7) 0.0199(2) Uani 1 d . .
S7 S 0.75748(12) 0.36112(9) 0.93303(7) 0.0206(2) Uani 1 d . .
S8 S 0.76921(12) 0.11884(9) 0.76951(7) 0.0198(2) Uani 1 d . .
C1 C 0.0697(6) 0.6913(4) 0.7259(3) 0.0244(10) Uani 1 d . .
C2 C 0.0032(6) 0.7639(5) 0.7992(4) 0.0302(11) Uani 1 d . .
C3 C 0.1793(5) 0.7318(4) 0.6849(3) 0.0250(10) Uani 1 d . .
C4 C 0.2319(6) 0.8485(4) 0.7153(4) 0.0301(11) Uani 1 d . .
C5 C 0.2292(6) 0.2729(4) 0.4252(3) 0.0272(11) Uani 1 d . .
C6 C 0.3051(6) 0.2091(5) 0.3520(4) 0.0342(12) Uani 1 d . .
C7 C 0.1200(6) 0.2268(4) 0.4632(3) 0.0271(10) Uani 1 d . .
C8 C 0.0717(7) 0.1106(5) 0.4293(4) 0.0338(12) Uani 1 d . .
C9 C 0.5440(10) 0.0714(6) 0.6050(5) 0.065(3) Uani 1 d . .
H9A H 0.5681(10) -0.0017(6) 0.6075(5) 0.078 Uiso 1 calc R .
C10 C 0.6301(7) 0.1477(10) 0.5738(4) 0.074(3) Uani 1 d . .
H10A H 0.7230(7) 0.1351(10) 0.5531(4) 0.089 Uiso 1 calc R .
C11 C 0.5513(9) 0.2456(7) 0.5794(4) 0.058(2) Uani 1 d . .
H11A H 0.5818(9) 0.3096(7) 0.5620(4) 0.070 Uiso 1 calc R .
C12 C 0.4230(7) 0.2318(6) 0.6144(4) 0.046(2) Uani 1 d . .
H12A H 0.3508(7) 0.2854(6) 0.6253(4) 0.055 Uiso 1 calc R .
C13 C 0.4156(7) 0.1255(6) 0.6315(4) 0.046(2) Uani 1 d . .
H13A H 0.3389(7) 0.0958(6) 0.6562(4) 0.056 Uiso 1 calc R .
C14 C 0.4538(9) 0.5159(5) 0.7750(5) 0.060(2) Uani 1 d . .
H14A H 0.3811(9) 0.4866(5) 0.7288(5) 0.072 Uiso 1 calc R .
C15 C 0.5985(10) 0.5541(6) 0.7644(5) 0.059(2) Uani 1 d . .
H15A H 0.6387(10) 0.5546(6) 0.7107(5) 0.070 Uiso 1 calc R .
C16 C 0.6666(7) 0.5906(5) 0.8509(5) 0.049(2) Uani 1 d . .
H16A H 0.7625(7) 0.6204(5) 0.8649(5) 0.058 Uiso 1 calc R .
C17 C 0.5724(7) 0.5762(5) 0.9124(4) 0.0399(13) Uani 1 d . .
H17A H 0.5937(7) 0.5945(5) 0.9745(4) 0.048 Uiso 1 calc R .
C18 C 0.4407(7) 0.5302(5) 0.8675(5) 0.0422(14) Uani 1 d . .
H18A H 0.3581(7) 0.5120(5) 0.8937(5) 0.051 Uiso 1 calc R .
C19 C 1.0905(7) 0.1591(6) 0.8560(6) 0.061(2) Uani 1 d . .
H19A H 1.0821(7) 0.0820(6) 0.8525(6) 0.073 Uiso 1 calc R .
C20 C 1.0891(6) 0.2421(7) 0.9342(4) 0.053(2) Uani 1 d . .
H20A H 1.0810(6) 0.2319(7) 0.9917(4) 0.064 Uiso 1 calc R .
C21 C 1.1031(6) 0.3493(6) 0.9095(6) 0.068(3) Uani 1 d . .
H21A H 1.1042(6) 0.4223(6) 0.9462(6) 0.082 Uiso 1 calc R .
C22 C 1.1146(6) 0.3142(7) 0.8145(5) 0.051(2) Uani 1 d . .
H22A H 1.1270(6) 0.3631(7) 0.7774(5) 0.061 Uiso 1 calc R .
C23 C 1.1051(7) 0.2022(8) 0.7867(6) 0.063(2) Uani 1 d . .
H23A H 1.1082(7) 0.1608(8) 0.7274(6) 0.076 Uiso 1 calc R .
C24 C 0.6647(7) 0.1708(5) 1.0320(3) 0.0390(14) Uani 1 d . .
H24A H 0.6914(7) 0.2294(5) 1.0825(3) 0.047 Uiso 1 calc R .
C25 C 0.7582(6) 0.0893(5) 0.9876(4) 0.0373(13) Uani 1 d . .
H25A H 0.8579(6) 0.0846(5) 1.0036(4) 0.045 Uiso 1 calc R .
C26 C 0.6764(7) 0.0164(4) 0.9152(4) 0.0320(12) Uani 1 d . .
H26A H 0.7122(7) -0.0452(4) 0.8750(4) 0.038 Uiso 1 calc R .
C27 C 0.5301(6) 0.0525(5) 0.9136(4) 0.0344(12) Uani 1 d . .
H27A H 0.4525(6) 0.0193(5) 0.8721(4) 0.041 Uiso 1 calc R .
C28 C 0.5231(7) 0.1483(5) 0.9865(4) 0.0396(14) Uani 1 d . .
H28A H 0.4398(7) 0.1893(5) 1.0018(4) 0.048 Uiso 1 calc R .
N1 N -0.0511(6) 0.8212(4) 0.8586(3) 0.0404(11) Uani 1 d . .
N2 N 0.2715(6) 0.9401(4) 0.7396(4) 0.0481(13) Uani 1 d . .
N3 N 0.3684(6) 0.1615(5) 0.2940(4) 0.0473(13) Uani 1 d . .
N4 N 0.0323(7) 0.0180(5) 0.4020(4) 0.0527(15) Uani 1 d . .
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
S3 Pt1 S2 87.27(5) . . ?
S3 Pt1 S1 177.41(4) . . ?
S2 Pt1 S1 90.16(4) . . ?
S3 Pt1 S4 90.08(5) . . ?
S2 Pt1 S4 177.33(4) . . ?
S1 Pt1 S4 92.48(4) . . ?
C10 Fe1 C9 39.0(4) . . ?
C10 Fe1 C11 38.6(4) . . ?
C9 Fe1 C11 64.3(3) . . ?
C10 Fe1 C13 64.4(3) . . ?
C9 Fe1 C13 38.3(3) . . ?
C11 Fe1 C13 63.2(3) . . ?
C10 Fe1 C12 63.4(3) . . ?
C9 Fe1 C12 63.6(2) . . ?
C11 Fe1 C12 36.8(3) . . ?
C13 Fe1 C12 37.8(3) . . ?
C10 Fe1 S5 157.7(2) . . ?
C9 Fe1 S5 123.5(3) . . ?
C11 Fe1 S5 130.1(3) . . ?
C13 Fe1 S5 93.5(2) . . ?
C12 Fe1 S5 97.7(2) . . ?
C10 Fe1 S6 99.9(3) . . ?
C9 Fe1 S6 135.7(3) . . ?
C11 Fe1 S6 94.1(2) . . ?
C13 Fe1 S6 157.2(2) . . ?
C12 Fe1 S6 121.3(2) . . ?
S5 Fe1 S6 100.25(5) . . ?
C10 Fe1 S8 98.5(3) . . ?
C9 Fe1 S8 89.6(2) . . ?
C11 Fe1 S8 135.4(3) . . ?
C13 Fe1 S8 117.5(2) . . ?
C12 Fe1 S8 153.0(2) . . ?
S5 Fe1 S8 94.31(5) . . ?
S6 Fe1 S8 79.80(5) . . ?
C10 Fe1 Fe2 139.3(3) . . ?
C9 Fe1 Fe2 166.0(2) . . ?
C11 Fe1 Fe2 106.9(2) . . ?
C13 Fe1 Fe2 128.8(2) . . ?
C12 Fe1 Fe2 102.7(2) . . ?
S5 Fe1 Fe2 52.62(3) . . ?
S6 Fe1 Fe2 52.55(3) . . ?
S8 Fe1 Fe2 103.80(4) . . ?
C16 Fe2 C15 38.7(3) . . ?
C16 Fe2 C17 38.0(3) . . ?
C15 Fe2 C17 64.7(2) . . ?
C16 Fe2 C14 64.5(3) . . ?
C15 Fe2 C14 39.5(3) . . ?
C17 Fe2 C14 64.0(2) . . ?
C16 Fe2 C18 63.9(2) . . ?
C15 Fe2 C18 65.3(2) . . ?
C17 Fe2 C18 37.8(2) . . ?
C14 Fe2 C18 38.5(3) . . ?
C16 Fe2 S5 156.9(2) . . ?
C15 Fe2 S5 139.2(3) . . ?
C17 Fe2 S5 119.9(2) . . ?
C14 Fe2 S5 102.6(2) . . ?
C18 Fe2 S5 93.9(2) . . ?
C16 Fe2 S6 102.2(2) . . ?
C15 Fe2 S6 92.4(2) . . ?
C17 Fe2 S6 137.8(2) . . ?
C14 Fe2 S6 120.2(2) . . ?
C18 Fe2 S6 157.2(2) . . ?
S5 Fe2 S6 100.81(5) . . ?
C16 Fe2 S7 103.9(2) . . ?
C15 Fe2 S7 139.9(3) . . ?
C17 Fe2 S7 94.2(2) . . ?
C14 Fe2 S7 156.8(2) . . ?
C18 Fe2 S7 118.8(2) . . ?
S5 Fe2 S7 80.56(5) . . ?
S6 Fe2 S7 81.06(5) . . ?
C16 Fe2 Fe1 146.9(2) . . ?
C15 Fe2 Fe1 113.2(2) . . ?
C17 Fe2 Fe1 167.3(2) . . ?
C14 Fe2 Fe1 106.0(2) . . ?
C18 Fe2 Fe1 129.5(2) . . ?
S5 Fe2 Fe1 52.58(3) . . ?
S6 Fe2 Fe1 53.21(3) . . ?
S7 Fe2 Fe1 94.30(4) . . ?
C22 Fe3 C21 40.1(3) . . ?
C22 Fe3 C23 37.0(3) . . ?
C21 Fe3 C23 65.3(3) . . ?
C22 Fe3 C19 61.9(3) . . ?
C21 Fe3 C19 65.0(3) . . ?
C23 Fe3 C19 36.3(3) . . ?
C22 Fe3 C20 64.9(2) . . ?
C21 Fe3 C20 40.4(3) . . ?
C23 Fe3 C20 63.3(3) . . ?
C19 Fe3 C20 37.8(3) . . ?
C22 Fe3 S8 128.8(2) . . ?
C21 Fe3 S8 157.8(2) . . ?
C23 Fe3 S8 96.1(2) . . ?
C19 Fe3 S8 92.8(2) . . ?
C20 Fe3 S8 121.5(2) . . ?
C22 Fe3 S7 127.8(2) . . ?
C21 Fe3 S7 96.5(2) . . ?
C23 Fe3 S7 161.8(2) . . ?
C19 Fe3 S7 137.1(3) . . ?
C20 Fe3 S7 103.0(2) . . ?
S8 Fe3 S7 101.59(5) . . ?
C22 Fe3 S6 92.9(2) . . ?
C21 Fe3 S6 115.3(3) . . ?
C23 Fe3 S6 106.0(3) . . ?
C19 Fe3 S6 141.2(3) . . ?
C20 Fe3 S6 155.3(2) . . ?
S8 Fe3 S6 80.37(5) . . ?
S7 Fe3 S6 81.51(5) . . ?
C22 Fe3 Fe4 172.9(2) . . ?
C21 Fe3 Fe4 135.4(3) . . ?
C23 Fe3 Fe4 139.6(3) . . ?
C19 Fe3 Fe4 111.9(2) . . ?
C20 Fe3 Fe4 108.2(2) . . ?
S8 Fe3 Fe4 52.62(3) . . ?
S7 Fe3 Fe4 53.78(3) . . ?
S6 Fe3 Fe4 94.20(4) . . ?
C27 Fe4 C28 39.3(2) . . ?
C27 Fe4 C26 39.0(2) . . ?
C28 Fe4 C26 65.0(2) . . ?
C27 Fe4 C24 65.1(2) . . ?
C28 Fe4 C24 38.7(2) . . ?
C26 Fe4 C24 64.1(2) . . ?
C27 Fe4 C25 64.6(2) . . ?
C28 Fe4 C25 64.4(2) . . ?
C26 Fe4 C25 38.0(2) . . ?
C24 Fe4 C25 38.0(2) . . ?
C27 Fe4 S8 107.3(2) . . ?
C28 Fe4 S8 146.6(2) . . ?
C26 Fe4 S8 87.55(14) . . ?
C24 Fe4 S8 143.8(2) . . ?
C25 Fe4 S8 105.9(2) . . ?
C27 Fe4 S7 152.4(2) . . ?
C28 Fe4 S7 113.2(2) . . ?
C26 Fe4 S7 148.0(2) . . ?
C24 Fe4 S7 94.1(2) . . ?
C25 Fe4 S7 110.7(2) . . ?
S8 Fe4 S7 100.24(5) . . ?
C27 Fe4 S5 94.6(2) . . ?
C28 Fe4 S5 90.0(2) . . ?
C26 Fe4 S5 130.4(2) . . ?
C24 Fe4 S5 120.9(2) . . ?
C25 Fe4 S5 154.3(2) . . ?
S8 Fe4 S5 94.39(5) . . ?
S7 Fe4 S5 80.34(5) . . ?
C27 Fe4 Fe3 152.9(2) . . ?
C28 Fe4 Fe3 156.5(2) . . ?
C26 Fe4 Fe3 115.7(2) . . ?
C24 Fe4 Fe3 118.7(2) . . ?
C25 Fe4 Fe3 101.1(2) . . ?
S8 Fe4 Fe3 52.36(4) . . ?
S7 Fe4 Fe3 52.58(3) . . ?
S5 Fe4 Fe3 103.87(4) . . ?
C1 S1 Pt1 102.0(2) . . ?
C3 S2 Pt1 102.8(2) . . ?
C5 S3 Pt1 103.3(2) . . ?
C7 S4 Pt1 102.1(2) . . ?
Fe1 S5 Fe2 74.80(4) . . ?
Fe1 S5 Fe4 85.28(4) . . ?
Fe2 S5 Fe4 97.12(5) . . ?
Fe2 S6 Fe1 74.24(4) . . ?
Fe2 S6 Fe3 98.42(5) . . ?
Fe1 S6 Fe3 95.82(5) . . ?
Fe3 S7 Fe4 73.64(4) . . ?
Fe3 S7 Fe2 97.70(5) . . ?
Fe4 S7 Fe2 95.10(5) . . ?
Fe3 S8 Fe4 75.02(4) . . ?
Fe3 S8 Fe1 97.26(5) . . ?
Fe4 S8 Fe1 85.51(4) . . ?
C3 C1 C2 120.8(5) . . ?
C3 C1 S1 122.6(4) . . ?
C2 C1 S1 116.7(4) . . ?
N1 C2 C1 179.1(6) . . ?
C1 C3 C4 120.7(5) . . ?
C1 C3 S2 122.5(4) . . ?
C4 C3 S2 116.7(4) . . ?
N2 C4 C3 179.1(6) . . ?
C7 C5 C6 123.1(5) . . ?
C7 C5 S3 121.8(4) . . ?
C6 C5 S3 115.1(4) . . ?
N3 C6 C5 177.7(6) . . ?
C5 C7 C8 121.1(5) . . ?
C5 C7 S4 122.7(4) . . ?
C8 C7 S4 116.2(4) . . ?
N4 C8 C7 179.5(7) . . ?
C13 C9 C10 107.1(6) . . ?
C13 C9 Fe1 71.7(3) . . ?
C10 C9 Fe1 69.5(4) . . ?
C11 C10 C9 107.6(6) . . ?
C11 C10 Fe1 72.3(4) . . ?
C9 C10 Fe1 71.5(4) . . ?
C12 C11 C10 108.4(7) . . ?
C12 C11 Fe1 72.4(4) . . ?
C10 C11 Fe1 69.1(4) . . ?
C11 C12 C13 109.3(6) . . ?
C11 C12 Fe1 70.8(4) . . ?
C13 C12 Fe1 70.6(3) . . ?
C12 C13 C9 107.5(6) . . ?
C12 C13 Fe1 71.6(3) . . ?
C9 C13 Fe1 70.0(3) . . ?
C18 C14 C15 107.7(6) . . ?
C18 C14 Fe2 71.2(3) . . ?
C15 C14 Fe2 69.5(3) . . ?
C16 C15 C14 105.7(5) . . ?
C16 C15 Fe2 69.8(3) . . ?
C14 C15 Fe2 71.0(3) . . ?
C17 C16 C15 110.0(6) . . ?
C17 C16 Fe2 72.1(3) . . ?
C15 C16 Fe2 71.5(4) . . ?
C16 C17 C18 108.9(6) . . ?
C16 C17 Fe2 69.9(3) . . ?
C18 C17 Fe2 72.1(3) . . ?
C17 C18 C14 107.6(6) . . ?
C17 C18 Fe2 70.1(3) . . ?
C14 C18 Fe2 70.3(3) . . ?
C23 C19 C20 111.4(7) . . ?
C23 C19 Fe3 71.6(4) . . ?
C20 C19 Fe3 71.5(4) . . ?
C19 C20 C21 106.3(6) . . ?
C19 C20 Fe3 70.7(4) . . ?
C21 C20 Fe3 68.9(3) . . ?
C22 C21 C20 102.6(6) . . ?
C22 C21 Fe3 69.2(3) . . ?
C20 C21 Fe3 70.7(3) . . ?
C23 C22 C21 110.4(7) . . ?
C23 C22 Fe3 72.6(4) . . ?
C21 C22 Fe3 70.7(3) . . ?
C19 C23 C22 109.3(7) . . ?
C19 C23 Fe3 72.1(4) . . ?
C22 C23 Fe3 70.4(4) . . ?
C25 C24 C28 107.9(5) . . ?
C25 C24 Fe4 71.5(3) . . ?
C28 C24 Fe4 69.1(3) . . ?
C26 C25 C24 108.5(5) . . ?
C26 C25 Fe4 69.9(3) . . ?
C24 C25 Fe4 70.5(3) . . ?
C25 C26 C27 108.2(5) . . ?
C25 C26 Fe4 72.1(3) . . ?
C27 C26 Fe4 69.1(3) . . ?
C26 C27 C28 107.4(5) . . ?
C26 C27 Fe4 71.9(3) . . ?
C28 C27 Fe4 70.7(3) . . ?
C24 C28 C27 108.0(5) . . ?
C24 C28 Fe4 72.2(3) . . ?
C27 C28 Fe4 69.9(3) . . ?
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 S3 2.2592(12) . ?
Pt1 S2 2.2650(13) . ?
Pt1 S1 2.2749(12) . ?
Pt1 S4 2.2810(12) . ?
Fe1 C10 2.084(6) . ?
Fe1 C9 2.110(6) . ?
Fe1 C11 2.125(6) . ?
Fe1 C13 2.132(5) . ?
Fe1 C12 2.145(6) . ?
Fe1 S5 2.1890(12) . ?
Fe1 S6 2.2133(13) . ?
Fe1 S8 2.2350(13) . ?
Fe1 Fe2 2.6598(9) . ?
Fe2 C16 2.081(6) . ?
Fe2 C15 2.103(6) . ?
Fe2 C17 2.109(5) . ?
Fe2 C14 2.123(5) . ?
Fe2 C18 2.134(5) . ?
Fe2 S5 2.1902(13) . ?
Fe2 S6 2.1941(13) . ?
Fe2 S7 2.2684(13) . ?
Fe3 C22 2.076(6) . ?
Fe3 C21 2.095(5) . ?
Fe3 C23 2.103(7) . ?
Fe3 C19 2.110(6) . ?
Fe3 C20 2.119(5) . ?
Fe3 S8 2.1749(13) . ?
Fe3 S7 2.1961(13) . ?
Fe3 S6 2.2464(13) . ?
Fe3 Fe4 2.6533(9) . ?
Fe4 C27 2.096(5) . ?
Fe4 C28 2.107(5) . ?
Fe4 C26 2.132(5) . ?
Fe4 C24 2.148(5) . ?
Fe4 C25 2.160(5) . ?
Fe4 S8 2.1826(13) . ?
Fe4 S7 2.2310(13) . ?
Fe4 S5 2.2384(13) . ?
S1 C1 1.724(5) . ?
S2 C3 1.707(5) . ?
S3 C5 1.721(5) . ?
S4 C7 1.729(5) . ?
C1 C3 1.369(7) . ?
C1 C2 1.433(7) . ?
C2 N1 1.155(7) . ?
C3 C4 1.446(7) . ?
C4 N2 1.131(8) . ?
C5 C7 1.372(8) . ?
C5 C6 1.435(8) . ?
C6 N3 1.140(8) . ?
C7 C8 1.434(8) . ?
C8 N4 1.145(8) . ?
C9 C13 1.393(11) . ?
C9 C10 1.401(13) . ?
C10 C11 1.391(13) . ?
C11 C12 1.349(10) . ?
C12 C13 1.386(10) . ?
C14 C18 1.404(10) . ?
C14 C15 1.427(11) . ?
C15 C16 1.387(11) . ?
C16 C17 1.365(10) . ?
C17 C18 1.376(9) . ?
C19 C23 1.312(12) . ?
C19 C20 1.369(11) . ?
C20 C21 1.454(11) . ?
C21 C22 1.430(11) . ?
C22 C23 1.327(11) . ?
C24 C25 1.402(9) . ?
C24 C28 1.410(9) . ?
C25 C26 1.397(8) . ?
C26 C27 1.412(8) . ?
C27 C28 1.414(9) . ?
