#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:44:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180234 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/20/7112040.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_7112040
loop_
_publ_author_name
'Tomoyuki Mochida'
'Eri Nagabuchi'
'Masashi Takahashi'
'Hatsumi Mori'
_publ_section_title
;
 Biferrocenium salts with magnetite-like mixed-valence iron: coexistence
 of Fe3+ and Fe2.5+ in the crystal
;
_journal_name_full               Chem.Commun.
_journal_page_first              2481
_journal_paper_doi               10.1039/c3cc49568j
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         '2(C26 H30 Fe2 S2), 3(C8 N4 Pt S4)'
_chemical_formula_sum            'C76 H60 Fe4 N12 Pt3 S16'
_chemical_formula_weight         2462.99
_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-97
_cell_angle_alpha                100.459(4)
_cell_angle_beta                 99.486(4)
_cell_angle_gamma                112.620(4)
_cell_formula_units_Z            1
_cell_length_a                   11.084(2)
_cell_length_b                   12.270(3)
_cell_length_c                   17.696(3)
_cell_measurement_temperature    173
_cell_volume                     2110.4(7)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1540
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13230
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    6.066
_exptl_absorpt_correction_T_max  0.8883
_exptl_absorpt_correction_T_min  0.3015
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.768
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8560
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0526P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                4694
_reflns_number_total             8560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49568j.txt
_cod_data_source_block           2
_cod_database_code               7112040
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4277(10) 0.4724(10) -0.0044(7) 0.033(3) Uani 1 1 d .
C2 C 0.3404(12) 0.5290(12) -0.0004(8) 0.046(3) Uani 1 1 d .
H2 H 0.3671 0.6185 0.0060 0.055 Uiso 1 1 calc R
C3 C 0.2093(12) 0.4416(12) -0.0070(8) 0.046(3) Uani 1 1 d .
H3 H 0.1273 0.4578 -0.0076 0.055 Uiso 1 1 calc R
C4 C 0.2127(12) 0.3272(12) -0.0153(8) 0.048(4) Uani 1 1 d .
H4 H 0.1343 0.2470 -0.0225 0.057 Uiso 1 1 calc R
C5 C 0.3471(11) 0.3462(11) -0.0124(7) 0.039(3) Uani 1 1 d .
H5 H 0.3807 0.2810 -0.0160 0.047 Uiso 1 1 calc R
C6 C 0.4821(13) 0.5344(12) 0.2030(8) 0.051(4) Uani 1 1 d .
C7 C 0.3773(13) 0.5735(12) 0.1971(7) 0.044(3) Uani 1 1 d .
H7 H 0.3892 0.6600 0.2035 0.053 Uiso 1 1 calc R
C8 C 0.2530(14) 0.4699(13) 0.1824(8) 0.055(4) Uani 1 1 d .
H8 H 0.1620 0.4702 0.1779 0.065 Uiso 1 1 calc R
C9 C 0.2810(13) 0.3689(12) 0.1798(8) 0.049(3) Uani 1 1 d .
H9 H 0.2126 0.2830 0.1715 0.058 Uiso 1 1 calc R
C10 C 0.4192(14) 0.4057(12) 0.1882(8) 0.053(4) Uani 1 1 d .
H10 H 0.4666 0.3509 0.1877 0.064 Uiso 1 1 calc R
C11 C 0.7446(13) 0.5424(13) 0.2321(10) 0.062(4) Uani 1 1 d .
H11 H 0.7004 0.4641 0.1886 0.074 Uiso 1 1 calc R
C12 C 0.8846(14) 0.6148(16) 0.2268(10) 0.081(5) Uani 1 1 d .
H12A H 0.9344 0.6816 0.2756 0.122 Uiso 1 1 calc R
H12B H 0.8806 0.6489 0.1810 0.122 Uiso 1 1 calc R
H12C H 0.9310 0.5612 0.2204 0.122 Uiso 1 1 calc R
C13 C 0.7480(17) 0.5141(16) 0.3127(11) 0.089(6) Uani 1 1 d .
H13A H 0.7894 0.4569 0.3163 0.134 Uiso 1 1 calc R
H13B H 0.6555 0.4770 0.3185 0.134 Uiso 1 1 calc R
H13C H 0.8012 0.5901 0.3553 0.134 Uiso 1 1 calc R
C14 C 0.4283(11) -0.0248(9) 0.4787(7) 0.031(3) Uani 1 1 d .
C15 C 0.3735(11) -0.0370(10) 0.3989(7) 0.031(3) Uani 1 1 d .
H15 H 0.4262 -0.0167 0.3587 0.037 Uiso 1 1 calc R
C16 C 0.2309(11) -0.0813(10) 0.3846(8) 0.038(3) Uani 1 1 d .
H16 H 0.1657 -0.1007 0.3325 0.045 Uiso 1 1 calc R
C17 C 0.1971(11) -0.0991(10) 0.4565(7) 0.032(3) Uani 1 1 d .
H17 H 0.1034 -0.1325 0.4639 0.039 Uiso 1 1 calc R
C18 C 0.3183(11) -0.0612(10) 0.5166(7) 0.030(3) Uani 1 1 d .
H18 H 0.3257 -0.0639 0.5732 0.036 Uiso 1 1 calc R
C19 C 0.4416(13) 0.2752(11) 0.5354(8) 0.042(3) Uani 1 1 d U
C20 C 0.4073(12) 0.2556(10) 0.4509(7) 0.035(3) Uani 1 1 d .
H20 H 0.4719 0.2802 0.4171 0.042 Uiso 1 1 calc R
C21 C 0.2638(12) 0.2037(11) 0.4253(8) 0.039(3) Uani 1 1 d .
H21 H 0.2094 0.1859 0.3699 0.047 Uiso 1 1 calc R
C22 C 0.2109(12) 0.1826(11) 0.4912(8) 0.039(3) Uani 1 1 d .
H22 H 0.1127 0.1476 0.4901 0.047 Uiso 1 1 calc R
C23 C 0.3193(12) 0.2234(11) 0.5593(7) 0.038(3) Uani 1 1 d U
H23 H 0.3119 0.2205 0.6146 0.046 Uiso 1 1 calc R
C24 C 0.7184(12) 0.3885(12) 0.5432(8) 0.046(3) Uani 1 1 d U
H24 H 0.6980 0.3232 0.4937 0.055 Uiso 1 1 calc R
C25 C 0.8585(13) 0.4199(13) 0.5970(9) 0.060(4) Uani 1 1 d U
H25A H 0.9285 0.4528 0.5694 0.090 Uiso 1 1 calc R
H25B H 0.8597 0.3456 0.6094 0.090 Uiso 1 1 calc R
H25C H 0.8763 0.4812 0.6465 0.090 Uiso 1 1 calc R
C26 C 0.7145(14) 0.4998(12) 0.5217(9) 0.063(4) Uani 1 1 d U
H26A H 0.7324 0.5628 0.5703 0.095 Uiso 1 1 calc R
H26B H 0.6250 0.4780 0.4876 0.095 Uiso 1 1 calc R
H26C H 0.7836 0.5315 0.4933 0.095 Uiso 1 1 calc R
C27 C 0.9007(11) 0.0494(12) 0.2561(8) 0.042(3) Uani 1 1 d .
C28 C 0.9140(11) 0.1645(13) 0.2778(8) 0.041(3) Uani 1 1 d .
C29 C 0.8177(11) 0.0505(13) -0.0920(8) 0.040(3) Uani 1 1 d .
C30 C 0.8368(11) 0.1661(13) -0.0720(9) 0.049(4) Uani 1 1 d .
C31 C 0.9100(13) -0.0170(12) 0.3167(9) 0.049(3) Uani 1 1 d U
C32 C 0.9333(12) 0.2272(12) 0.3603(9) 0.043(3) Uani 1 1 d .
C33 C 0.7843(13) -0.0179(15) -0.1731(10) 0.060(4) Uani 1 1 d .
C34 C 0.8220(13) 0.2271(15) -0.1334(11) 0.061(4) Uani 1 1 d .
C35 C 0.5405(11) -0.0290(11) 0.1729(7) 0.035(3) Uani 1 1 d .
C36 C 0.5528(11) 0.0886(11) 0.1848(8) 0.039(3) Uani 1 1 d .
C37 C 0.5576(12) -0.0771(11) 0.2386(8) 0.038(3) Uani 1 1 d .
C38 C 0.5810(12) 0.1626(11) 0.2653(8) 0.036(3) Uani 1 1 d .
Fe1 Fe 0.33933(16) 0.44807(15) 0.09097(11) 0.0365(4) Uani 1 1 d .
Fe2 Fe 0.31995(15) 0.08401(15) 0.47128(10) 0.0303(4) Uani 1 1 d .
N1 N 0.9239(11) -0.0649(11) 0.3634(7) 0.056(3) Uani 1 1 d U
N2 N 0.9472(11) 0.2709(11) 0.4246(7) 0.056(3) Uani 1 1 d .
N3 N 0.7575(14) -0.0777(15) -0.2373(8) 0.075(4) Uani 1 1 d .
N4 N 0.8131(13) 0.2749(14) -0.1820(9) 0.077(4) Uani 1 1 d .
N5 N 0.5702(11) -0.1186(10) 0.2907(7) 0.047(3) Uani 1 1 d .
N6 N 0.6036(12) 0.2186(11) 0.3270(8) 0.060(3) Uani 1 1 d .
Pt1 Pt 0.87237(4) 0.11210(5) 0.09311(3) 0.03760(17) Uani 1 1 d .
Pt2 Pt 0.5000 0.0000 0.0000 0.0334(2) Uani 1 2 d S
S1 S 0.6523(3) 0.6354(3) 0.2194(2) 0.0525(9) Uani 1 1 d .
S2 S 0.5999(3) 0.3305(3) 0.6014(2) 0.0517(9) Uani 1 1 d .
S3 S 0.8720(3) -0.0290(3) 0.1593(2) 0.0424(8) Uani 1 1 d .
S4 S 0.9091(3) 0.2490(3) 0.2090(2) 0.0445(8) Uani 1 1 d .
S5 S 0.8295(3) -0.0281(3) -0.0217(2) 0.0431(8) Uani 1 1 d .
S6 S 0.8697(3) 0.2493(3) 0.0239(2) 0.0452(9) Uani 1 1 d .
S7 S 0.5050(3) -0.1232(3) 0.0800(2) 0.0365(7) Uani 1 1 d .
S8 S 0.5377(3) 0.1529(3) 0.1076(2) 0.0385(8) Uani 1 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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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'
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
C2 C1 C5 105.6(10) . .
C2 C1 C1 128.8(14) . 2_665
C5 C1 C1 125.4(13) . 2_665
C2 C1 Fe1 68.3(7) . .
C5 C1 Fe1 68.3(6) . .
C1 C1 Fe1 123.8(11) 2_665 .
C1 C2 C3 109.9(11) . .
C1 C2 Fe1 72.4(8) . .
C3 C2 Fe1 69.3(8) . .
C1 C2 H2 125.0 . .
C3 C2 H2 125.0 . .
Fe1 C2 H2 125.0 . .
C4 C3 C2 107.9(10) . .
C4 C3 Fe1 70.9(8) . .
C2 C3 Fe1 70.3(7) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
Fe1 C3 H3 126.0 . .
C3 C4 C5 107.1(11) . .
C3 C4 Fe1 69.0(8) . .
C5 C4 Fe1 69.9(7) . .
C3 C4 H4 126.5 . .
C5 C4 H4 126.5 . .
Fe1 C4 H4 126.5 . .
C4 C5 C1 109.5(11) . .
C4 C5 Fe1 70.0(7) . .
C1 C5 Fe1 71.6(7) . .
C4 C5 H5 125.3 . .
C1 C5 H5 125.3 . .
Fe1 C5 H5 125.3 . .
C10 C6 C7 106.5(12) . .
C10 C6 S1 130.7(11) . .
C7 C6 S1 122.6(11) . .
C10 C6 Fe1 67.6(8) . .
C7 C6 Fe1 68.4(8) . .
S1 C6 Fe1 125.6(7) . .
C8 C7 C6 108.3(12) . .
C8 C7 Fe1 68.8(8) . .
C6 C7 Fe1 72.1(8) . .
C8 C7 H7 125.8 . .
C6 C7 H7 125.8 . .
Fe1 C7 H7 125.8 . .
C9 C8 C7 107.6(12) . .
C9 C8 Fe1 71.1(8) . .
C7 C8 Fe1 70.9(7) . .
C9 C8 H8 126.2 . .
C7 C8 H8 126.2 . .
Fe1 C8 H8 126.2 . .
C8 C9 C10 109.0(12) . .
C8 C9 Fe1 69.5(8) . .
C10 C9 Fe1 69.7(8) . .
C8 C9 H9 125.5 . .
C10 C9 H9 125.5 . .
Fe1 C9 H9 125.5 . .
C9 C10 C6 108.4(12) . .
C9 C10 Fe1 70.6(8) . .
C6 C10 Fe1 72.8(8) . .
C9 C10 H10 125.7 . .
C6 C10 H10 125.7 . .
Fe1 C10 H10 125.7 . .
C12 C11 C13 110.3(12) . .
C12 C11 S1 106.9(11) . .
C13 C11 S1 110.6(11) . .
C12 C11 H11 109.7 . .
C13 C11 H11 109.7 . .
S1 C11 H11 109.7 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C18 108.0(9) . .
C15 C14 C14 128.0(13) . 2_656
C18 C14 C14 123.8(14) . 2_656
C15 C14 Fe2 70.2(6) . .
C18 C14 Fe2 68.3(6) . .
C14 C14 Fe2 123.4(10) 2_656 .
C14 C15 C16 108.8(10) . .
C14 C15 Fe2 71.2(6) . .
C16 C15 Fe2 68.6(7) . .
C14 C15 H15 125.6 . .
C16 C15 H15 125.6 . .
Fe2 C15 H15 125.6 . .
C17 C16 C15 107.7(10) . .
C17 C16 Fe2 70.2(7) . .
C15 C16 Fe2 71.6(7) . .
C17 C16 H16 126.1 . .
C15 C16 H16 126.1 . .
Fe2 C16 H16 126.1 . .
C16 C17 C18 108.7(10) . .
C16 C17 Fe2 69.9(6) . .
C18 C17 Fe2 70.2(6) . .
C16 C17 H17 125.6 . .
C18 C17 H17 125.6 . .
Fe2 C17 H17 125.6 . .
C17 C18 C14 106.6(10) . .
C17 C18 Fe2 69.7(6) . .
C14 C18 Fe2 71.4(6) . .
C17 C18 H18 126.6 . .
C14 C18 H18 126.6 . .
Fe2 C18 H18 126.6 . .
C23 C19 C20 108.4(11) . .
C23 C19 S2 121.8(10) . .
C20 C19 S2 129.3(10) . .
C23 C19 Fe2 67.7(7) . .
C20 C19 Fe2 67.0(7) . .
S2 C19 Fe2 124.2(6) . .
C21 C20 C19 106.6(11) . .
C21 C20 Fe2 68.5(6) . .
C19 C20 Fe2 73.7(7) . .
C21 C20 H20 126.6 . .
C19 C20 H20 126.6 . .
Fe2 C20 H20 126.6 . .
C22 C21 C20 108.8(11) . .
C22 C21 Fe2 69.7(7) . .
C20 C21 Fe2 71.2(6) . .
C22 C21 H21 125.6 . .
C20 C21 H21 125.6 . .
Fe2 C21 H21 125.6 . .
C21 C22 C23 108.8(11) . .
C21 C22 Fe2 69.9(6) . .
C23 C22 Fe2 72.3(6) . .
C21 C22 H22 125.6 . .
C23 C22 H22 125.6 . .
Fe2 C22 H22 125.6 . .
C22 C23 C19 107.1(11) . .
C22 C23 Fe2 67.9(7) . .
C19 C23 Fe2 73.1(7) . .
C22 C23 H23 126.4 . .
C19 C23 H23 126.4 . .
Fe2 C23 H23 126.4 . .
C26 C24 C25 110.7(11) . .
C26 C24 S2 111.8(10) . .
C25 C24 S2 104.8(10) . .
C26 C24 H24 109.8 . .
C25 C24 H24 109.8 . .
S2 C24 H24 109.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C31 120.0(12) . .
C28 C27 S3 123.5(11) . .
C31 C27 S3 116.5(10) . .
C27 C28 C32 122.2(12) . .
C27 C28 S4 121.9(11) . .
C32 C28 S4 115.9(10) . .
C30 C29 C33 122.4(14) . .
C30 C29 S5 121.8(12) . .
C33 C29 S5 115.8(11) . .
C29 C30 C34 119.7(14) . .
C29 C30 S6 123.9(12) . .
C34 C30 S6 116.3(11) . .
N1 C31 C27 176.5(13) . .
N2 C32 C28 177.0(15) . .
N3 C33 C29 176.8(18) . .
N4 C34 C30 178.5(14) . .
C36 C35 C37 120.1(12) . .
C36 C35 S7 122.5(10) . .
C37 C35 S7 117.3(9) . .
C35 C36 C38 119.5(12) . .
C35 C36 S8 122.1(11) . .
C38 C36 S8 118.4(9) . .
N5 C37 C35 178.5(13) . .
N6 C38 C36 179.2(14) . .
C3 Fe1 C8 105.5(5) . .
C3 Fe1 C2 40.3(4) . .
C8 Fe1 C2 126.3(5) . .
C3 Fe1 C10 162.0(5) . .
C8 Fe1 C10 67.2(5) . .
C2 Fe1 C10 157.0(5) . .
C3 Fe1 C5 67.1(5) . .
C8 Fe1 C5 152.1(5) . .
C2 Fe1 C5 66.5(5) . .
C10 Fe1 C5 111.2(5) . .
C3 Fe1 C4 40.1(5) . .
C8 Fe1 C4 116.9(5) . .
C2 Fe1 C4 67.2(5) . .
C10 Fe1 C4 126.9(5) . .
C5 Fe1 C4 40.0(4) . .
C3 Fe1 C9 124.5(5) . .
C8 Fe1 C9 39.5(5) . .
C2 Fe1 C9 162.1(5) . .
C10 Fe1 C9 39.7(5) . .
C5 Fe1 C9 121.0(5) . .
C4 Fe1 C9 107.1(5) . .
C3 Fe1 C7 119.1(5) . .
C8 Fe1 C7 40.3(5) . .
C2 Fe1 C7 110.1(5) . .
C10 Fe1 C7 66.8(5) . .
C5 Fe1 C7 167.0(5) . .
C4 Fe1 C7 151.8(5) . .
C9 Fe1 C7 66.3(5) . .
C3 Fe1 C1 67.5(4) . .
C8 Fe1 C1 164.1(5) . .
C2 Fe1 C1 39.3(4) . .
C10 Fe1 C1 123.7(5) . .
C5 Fe1 C1 40.1(4) . .
C4 Fe1 C1 67.7(5) . .
C9 Fe1 C1 156.2(5) . .
C7 Fe1 C1 129.3(5) . .
C3 Fe1 C6 154.6(5) . .
C8 Fe1 C6 66.9(5) . .
C2 Fe1 C6 123.3(5) . .
C10 Fe1 C6 39.6(5) . .
C5 Fe1 C6 130.8(5) . .
C4 Fe1 C6 165.3(5) . .
C9 Fe1 C6 66.0(5) . .
C7 Fe1 C6 39.5(5) . .
C1 Fe1 C6 112.9(5) . .
C22 Fe2 C21 40.4(5) . .
C22 Fe2 C16 119.4(5) . .
C21 Fe2 C16 106.9(5) . .
C22 Fe2 C17 108.6(5) . .
C21 Fe2 C17 125.9(5) . .
C16 Fe2 C17 40.0(4) . .
C22 Fe2 C18 127.4(4) . .
C21 Fe2 C18 163.5(5) . .
C16 Fe2 C18 67.6(5) . .
C17 Fe2 C18 40.1(4) . .
C22 Fe2 C20 67.9(5) . .
C21 Fe2 C20 40.3(4) . .
C16 Fe2 C20 125.2(5) . .
C17 Fe2 C20 162.3(5) . .
C18 Fe2 C20 155.5(5) . .
C22 Fe2 C23 39.8(5) . .
C21 Fe2 C23 67.2(5) . .
C16 Fe2 C23 154.3(5) . .
C17 Fe2 C23 121.8(5) . .
C18 Fe2 C23 110.6(5) . .
C20 Fe2 C23 67.5(5) . .
C22 Fe2 C15 153.5(5) . .
C21 Fe2 C15 119.6(5) . .
C16 Fe2 C15 39.8(4) . .
C17 Fe2 C15 66.4(4) . .
C18 Fe2 C15 66.8(4) . .
C20 Fe2 C15 108.4(4) . .
C23 Fe2 C15 165.2(5) . .
C22 Fe2 C14 165.8(5) . .
C21 Fe2 C14 153.4(5) . .
C16 Fe2 C14 66.4(4) . .
C17 Fe2 C14 66.6(4) . .
C18 Fe2 C14 40.3(4) . .
C20 Fe2 C14 120.8(4) . .
C23 Fe2 C14 130.0(5) . .
C15 Fe2 C14 38.7(4) . .
C22 Fe2 C19 65.7(5) . .
C21 Fe2 C19 65.7(5) . .
C16 Fe2 C19 163.1(5) . .
C17 Fe2 C19 156.7(5) . .
C18 Fe2 C19 123.8(5) . .
C20 Fe2 C19 39.3(4) . .
C23 Fe2 C19 39.1(4) . .
C15 Fe2 C19 129.0(5) . .
C14 Fe2 C19 112.9(4) . .
S5 Pt1 S3 88.88(12) . .
S5 Pt1 S6 89.68(13) . .
S3 Pt1 S6 178.48(13) . .
S5 Pt1 S4 178.18(11) . .
S3 Pt1 S4 90.27(13) . .
S6 Pt1 S4 91.15(13) . .
S7 Pt2 S7 180.0 2_655 .
S7 Pt2 S8 90.11(11) 2_655 .
S7 Pt2 S8 89.90(11) . .
S7 Pt2 S8 89.89(11) 2_655 2_655
S7 Pt2 S8 90.11(11) . 2_655
S8 Pt2 S8 180.0 . 2_655
C6 S1 C11 104.7(7) . .
C19 S2 C24 104.3(6) . .
C27 S3 Pt1 102.3(5) . .
C28 S4 Pt1 102.0(5) . .
C29 S5 Pt1 102.6(5) . .
C30 S6 Pt1 102.0(5) . .
C35 S7 Pt2 102.7(4) . .
C36 S8 Pt2 102.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.395(15) .
C1 C5 1.425(15) .
C1 C1 1.45(2) 2_665
C1 Fe1 2.097(12) .
C2 C3 1.406(16) .
C2 Fe1 2.045(14) .
C2 H2 1.0000 .
C3 C4 1.401(17) .
C3 Fe1 2.032(13) .
C3 H3 1.0000 .
C4 C5 1.407(15) .
C4 Fe1 2.055(14) .
C4 H4 1.0000 .
C5 Fe1 2.055(12) .
C5 H5 1.0000 .
C6 C10 1.411(18) .
C6 C7 1.413(17) .
C6 S1 1.753(13) .
C6 Fe1 2.115(14) .
C7 C8 1.413(17) .
C7 Fe1 2.066(12) .
C7 H7 1.0000 .
C8 C9 1.383(18) .
C8 Fe1 2.039(13) .
C8 H8 1.0000 .
C9 C10 1.393(17) .
C9 Fe1 2.059(13) .
C9 H9 1.0000 .
C10 Fe1 2.047(14) .
C10 H10 1.0000 .
C11 C12 1.492(19) .
C11 C13 1.53(2) .
C11 S1 1.820(13) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.399(15) .
C14 C18 1.447(14) .
C14 C14 1.47(2) 2_656
C14 Fe2 2.118(10) .
C15 C16 1.419(15) .
C15 Fe2 2.106(11) .
C15 H15 1.0000 .
C16 C17 1.414(16) .
C16 Fe2 2.067(12) .
C16 H16 1.0000 .
C17 C18 1.422(15) .
C17 Fe2 2.070(11) .
C17 H17 1.0000 .
C18 Fe2 2.077(11) .
C18 H18 1.0000 .
C19 C23 1.431(16) .
C19 C20 1.432(16) .
C19 S2 1.740(13) .
C19 Fe2 2.169(12) .
C20 C21 1.421(16) .
C20 Fe2 2.079(11) .
C20 H20 1.0000 .
C21 C22 1.410(17) .
C21 Fe2 2.044(11) .
C21 H21 1.0000 .
C22 C23 1.411(17) .
C22 Fe2 2.040(11) .
C22 H22 1.0000 .
C23 Fe2 2.098(11) .
C23 H23 1.0000 .
C24 C26 1.496(17) .
C24 C25 1.545(17) .
C24 S2 1.814(13) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.337(17) .
C27 C31 1.473(19) .
C27 S3 1.718(13) .
C28 C32 1.460(18) .
C28 S4 1.743(13) .
C29 C30 1.320(18) .
C29 C33 1.43(2) .
C29 S5 1.725(13) .
C30 C34 1.45(2) .
C30 S6 1.712(15) .
C31 N1 1.121(16) .
C32 N2 1.124(15) .
C33 N3 1.156(18) .
C34 N4 1.136(17) .
C35 C36 1.368(16) .
C35 C37 1.414(17) .
C35 S7 1.716(12) .
C36 C38 1.455(17) .
C36 S8 1.713(13) .
C37 N5 1.145(15) .
C38 N6 1.110(15) .
Pt1 S5 2.258(4) .
Pt1 S3 2.258(3) .
Pt1 S6 2.261(3) .
Pt1 S4 2.267(4) .
Pt2 S7 2.260(3) 2_655
Pt2 S7 2.260(3) .
Pt2 S8 2.272(3) .
Pt2 S8 2.272(3) 2_655
