#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:44:51 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180234 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/20/7112039.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_7112039
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 Ni S4)'
_chemical_formula_sum            'C76 H60 Fe4 N12 Ni3 S16'
_chemical_formula_weight         2053.85
_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                95.436(3)
_cell_angle_beta                 92.971(3)
_cell_angle_gamma                103.641(3)
_cell_formula_units_Z            1
_cell_length_a                   10.4988(14)
_cell_length_b                   12.0318(16)
_cell_length_c                   17.227(2)
_cell_measurement_temperature    173
_cell_volume                     2099.0(5)
_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  0.0264
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13596
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_correction_T_min  0.6175
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8525
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0536
_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)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                5921
_reflns_number_total             8525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49568j.txt
_cod_data_source_block           1
_cod_database_code               7112039
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 0.9314(4) -0.0075(3) 0.4846(2) 0.0330(9) Uani 1 1 d .
C2 C 0.8905(4) -0.0040(4) 0.4052(2) 0.0385(10) Uani 1 1 d .
H2 H 0.9483 0.0047 0.3608 0.046 Uiso 1 1 calc R
C3 C 0.7530(5) -0.0162(4) 0.4003(3) 0.0480(12) Uani 1 1 d .
H3 H 0.6965 -0.0183 0.3514 0.058 Uiso 1 1 calc R
C4 C 0.7087(5) -0.0248(4) 0.4763(3) 0.0461(11) Uani 1 1 d .
H4 H 0.6155 -0.0365 0.4902 0.055 Uiso 1 1 calc R
C5 C 0.8200(4) -0.0195(4) 0.5287(3) 0.0372(10) Uani 1 1 d .
H5 H 0.8190 -0.0260 0.5861 0.045 Uiso 1 1 calc R
C6 C 0.9647(5) 0.2932(4) 0.5295(3) 0.0513(13) Uani 1 1 d .
C7 C 0.9477(6) 0.2896(4) 0.4464(3) 0.0524(13) Uani 1 1 d .
H7 H 1.0190 0.3021 0.4095 0.063 Uiso 1 1 calc R
C8 C 0.8095(6) 0.2700(5) 0.4265(3) 0.0607(15) Uani 1 1 d .
H8 H 0.7674 0.2681 0.3729 0.073 Uiso 1 1 calc R
C9 C 0.7425(6) 0.2561(5) 0.4953(3) 0.0594(15) Uani 1 1 d .
H9 H 0.6455 0.2437 0.4989 0.071 Uiso 1 1 calc R
C10 C 0.8379(5) 0.2675(4) 0.5587(3) 0.0497(12) Uani 1 1 d .
H10 H 0.8194 0.2617 0.6148 0.060 Uiso 1 1 calc R
C11 C 1.2401(6) 0.3401(5) 0.5246(3) 0.0648(15) Uani 1 1 d U
H11 H 1.2221 0.2797 0.4787 0.078 Uiso 1 1 calc R
C12 C 1.3661(6) 0.3335(5) 0.5726(4) 0.0805(18) Uani 1 1 d U
H12A H 1.4393 0.3417 0.5388 0.121 Uiso 1 1 calc R
H12B H 1.3519 0.2591 0.5937 0.121 Uiso 1 1 calc R
H12C H 1.3871 0.3956 0.6158 0.121 Uiso 1 1 calc R
C13 C 1.2566(8) 0.4571(5) 0.4956(4) 0.094(2) Uani 1 1 d U
H13A H 1.2822 0.5171 0.5400 0.140 Uiso 1 1 calc R
H13B H 1.1733 0.4624 0.4696 0.140 Uiso 1 1 calc R
H13C H 1.3249 0.4677 0.4585 0.140 Uiso 1 1 calc R
C14 C 0.0694(4) 0.5167(3) 0.9941(2) 0.0348(9) Uani 1 1 d .
C15 C 0.1432(4) 0.6295(4) 0.9836(3) 0.0399(10) Uani 1 1 d .
H15 H 0.1092 0.7007 0.9867 0.048 Uiso 1 1 calc R
C16 C 0.2734(4) 0.6235(4) 0.9682(3) 0.0431(11) Uani 1 1 d .
H16 H 0.3473 0.6896 0.9597 0.052 Uiso 1 1 calc R
C17 C 0.2800(4) 0.5080(4) 0.9682(3) 0.0458(11) Uani 1 1 d .
H17 H 0.3598 0.4781 0.9594 0.055 Uiso 1 1 calc R
C18 C 0.1554(4) 0.4410(4) 0.9829(3) 0.0421(11) Uani 1 1 d .
H18 H 0.1320 0.3561 0.9862 0.051 Uiso 1 1 calc R
C19 C -0.0029(5) 0.4511(4) 0.7915(3) 0.0482(12) Uani 1 1 d .
C20 C 0.0507(5) 0.5717(5) 0.7899(3) 0.0542(13) Uani 1 1 d .
H20 H 0.0010 0.6332 0.7916 0.065 Uiso 1 1 calc R
C21 C 0.1897(5) 0.5862(5) 0.7809(3) 0.0571(14) Uani 1 1 d .
H21 H 0.2539 0.6605 0.7755 0.069 Uiso 1 1 calc R
C22 C 0.2184(5) 0.4792(5) 0.7798(3) 0.0544(13) Uani 1 1 d .
H22 H 0.3072 0.4637 0.7743 0.065 Uiso 1 1 calc R
C23 C 0.1026(5) 0.3968(4) 0.7873(3) 0.0476(12) Uani 1 1 d .
H23 H 0.0953 0.3127 0.7889 0.057 Uiso 1 1 calc R
C24 C -0.2580(6) 0.4815(6) 0.7951(4) 0.0745(16) Uani 1 1 d U
H24 H -0.2141 0.5527 0.8302 0.089 Uiso 1 1 calc R
C25 C -0.3936(6) 0.4290(6) 0.8230(4) 0.097(2) Uani 1 1 d U
H25A H -0.4463 0.4864 0.8248 0.145 Uiso 1 1 calc R
H25B H -0.3827 0.4054 0.8754 0.145 Uiso 1 1 calc R
H25C H -0.4384 0.3618 0.7867 0.145 Uiso 1 1 calc R
C26 C -0.2720(7) 0.5106(6) 0.7111(4) 0.095(2) Uani 1 1 d U
H26A H -0.3203 0.4417 0.6775 0.143 Uiso 1 1 calc R
H26B H -0.1845 0.5377 0.6925 0.143 Uiso 1 1 calc R
H26C H -0.3200 0.5710 0.7095 0.143 Uiso 1 1 calc R
C27 C 0.6941(4) 0.9986(4) 1.0997(2) 0.0336(9) Uani 1 1 d .
C28 C 0.6695(4) 0.8813(4) 1.0962(3) 0.0372(10) Uani 1 1 d .
C29 C 0.5880(4) 0.9661(6) 0.7559(3) 0.0601(16) Uani 1 1 d .
C30 C 0.5663(5) 0.8496(7) 0.7523(3) 0.0662(18) Uani 1 1 d .
C31 C 0.7315(4) 1.0696(4) 1.1728(3) 0.0388(10) Uani 1 1 d .
C32 C 0.6832(4) 0.8253(4) 1.1651(3) 0.0454(11) Uani 1 1 d .
C33 C 0.5792(5) 1.0238(7) 0.6889(3) 0.078(2) Uani 1 1 d .
C34 C 0.5370(6) 0.7778(8) 0.6785(4) 0.098(3) Uani 1 1 d .
C35 C 0.9491(4) 1.0351(3) 0.8307(2) 0.0279(9) Uani 1 1 d .
C36 C 0.9312(4) 0.9187(3) 0.8278(2) 0.0280(9) Uani 1 1 d .
C37 C 0.9295(4) 1.0886(3) 0.7615(2) 0.0307(9) Uani 1 1 d .
C38 C 0.8974(4) 0.8464(4) 0.7549(2) 0.0337(9) Uani 1 1 d .
Fe1 Fe 0.84192(6) 0.13101(6) 0.47614(3) 0.03793(18) Uani 1 1 d .
Fe2 Fe 0.14303(6) 0.52040(5) 0.88335(4) 0.03696(18) Uani 1 1 d .
N1 N 0.7594(4) 1.1244(4) 1.2308(2) 0.0518(10) Uani 1 1 d .
N2 N 0.6954(5) 0.7835(4) 1.2211(3) 0.0657(13) Uani 1 1 d .
N3 N 0.5737(5) 1.0755(6) 0.6344(3) 0.096(2) Uani 1 1 d .
N4 N 0.5146(6) 0.7229(7) 0.6197(4) 0.138(3) Uani 1 1 d .
N5 N 0.9126(4) 1.1302(3) 0.7064(2) 0.0412(9) Uani 1 1 d .
N6 N 0.8719(4) 0.7933(4) 0.6952(2) 0.0493(10) Uani 1 1 d .
Ni1 Ni 0.62473(5) 0.92236(5) 0.92628(3) 0.03795(17) Uani 1 1 d .
Ni2 Ni 1.0000 1.0000 1.0000 0.02442(17) Uani 1 2 d S
S1 S 1.10818(15) 0.30928(13) 0.58898(8) 0.0645(4) Uani 1 1 d .
S2 S -0.16382(13) 0.37515(13) 0.80136(9) 0.0634(4) Uani 1 1 d .
S3 S 0.68117(10) 1.06347(10) 1.01636(6) 0.0358(3) Uani 1 1 d .
S4 S 0.62631(11) 0.79824(10) 1.00827(7) 0.0431(3) Uani 1 1 d .
S5 S 0.62316(11) 1.04808(12) 0.84582(7) 0.0494(3) Uani 1 1 d .
S6 S 0.57411(13) 0.78194(14) 0.83469(8) 0.0609(4) Uani 1 1 d .
S7 S 0.99423(9) 1.12095(8) 0.91710(6) 0.0289(2) Uani 1 1 d .
S8 S 0.94909(10) 0.85557(8) 0.91136(6) 0.0307(2) 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'
Ni Ni 0.3393 1.1124 '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
C5 C1 C2 108.4(4) . .
C5 C1 C1 126.5(5) . 2_756
C2 C1 C1 125.0(5) . 2_756
C5 C1 Fe1 68.8(2) . .
C2 C1 Fe1 70.6(2) . .
C1 C1 Fe1 123.2(4) 2_756 .
C3 C2 C1 107.6(4) . .
C3 C2 Fe1 69.5(3) . .
C1 C2 Fe1 70.2(2) . .
C3 C2 H2 126.2 . .
C1 C2 H2 126.2 . .
Fe1 C2 H2 126.2 . .
C2 C3 C4 108.6(4) . .
C2 C3 Fe1 71.3(3) . .
C4 C3 Fe1 68.8(3) . .
C2 C3 H3 125.7 . .
C4 C3 H3 125.7 . .
Fe1 C3 H3 125.7 . .
C3 C4 C5 107.6(4) . .
C3 C4 Fe1 71.3(3) . .
C5 C4 Fe1 70.3(3) . .
C3 C4 H4 126.2 . .
C5 C4 H4 126.2 . .
Fe1 C4 H4 126.2 . .
C1 C5 C4 107.8(4) . .
C1 C5 Fe1 71.7(2) . .
C4 C5 Fe1 69.3(3) . .
C1 C5 H5 126.1 . .
C4 C5 H5 126.1 . .
Fe1 C5 H5 126.1 . .
C10 C6 C7 108.1(5) . .
C10 C6 S1 122.4(4) . .
C7 C6 S1 129.2(4) . .
C10 C6 Fe1 67.3(3) . .
C7 C6 Fe1 67.9(3) . .
S1 C6 Fe1 125.1(2) . .
C6 C7 C8 106.7(5) . .
C6 C7 Fe1 72.9(3) . .
C8 C7 Fe1 67.6(3) . .
C6 C7 H7 126.6 . .
C8 C7 H7 126.6 . .
Fe1 C7 H7 126.6 . .
C9 C8 C7 108.9(5) . .
C9 C8 Fe1 69.7(3) . .
C7 C8 Fe1 71.8(3) . .
C9 C8 H8 125.5 . .
C7 C8 H8 125.5 . .
Fe1 C8 H8 125.5 . .
C8 C9 C10 107.7(5) . .
C8 C9 Fe1 69.7(3) . .
C10 C9 Fe1 71.5(3) . .
C8 C9 H9 126.1 . .
C10 C9 H9 126.1 . .
Fe1 C9 H9 126.1 . .
C9 C10 C6 108.3(4) . .
C9 C10 Fe1 68.2(3) . .
C6 C10 Fe1 73.5(3) . .
C9 C10 H10 125.8 . .
C6 C10 H10 125.8 . .
Fe1 C10 H10 125.8 . .
C13 C11 C12 110.5(5) . .
C13 C11 S1 112.6(5) . .
C12 C11 S1 106.0(4) . .
C13 C11 H11 109.2 . .
C12 C11 H11 109.2 . .
S1 C11 H11 109.2 . .
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 107.0(4) . .
C15 C14 C14 126.3(5) . 2_567
C18 C14 C14 126.4(5) . 2_567
C15 C14 Fe2 68.9(2) . .
C18 C14 Fe2 68.2(3) . .
C14 C14 Fe2 123.4(4) 2_567 .
C16 C15 C14 108.4(4) . .
C16 C15 Fe2 69.1(2) . .
C14 C15 Fe2 71.0(2) . .
C16 C15 H15 125.8 . .
C14 C15 H15 125.8 . .
Fe2 C15 H15 125.8 . .
C17 C16 C15 107.7(4) . .
C17 C16 Fe2 69.4(2) . .
C15 C16 Fe2 70.5(2) . .
C17 C16 H16 126.1 . .
C15 C16 H16 126.1 . .
Fe2 C16 H16 126.1 . .
C16 C17 C18 108.9(4) . .
C16 C17 Fe2 70.3(3) . .
C18 C17 Fe2 70.4(3) . .
C16 C17 H17 125.5 . .
C18 C17 H17 125.5 . .
Fe2 C17 H17 125.5 . .
C17 C18 C14 107.9(4) . .
C17 C18 Fe2 69.2(3) . .
C14 C18 Fe2 71.4(3) . .
C17 C18 H18 126.0 . .
C14 C18 H18 126.0 . .
Fe2 C18 H18 126.0 . .
C23 C19 C20 107.4(4) . .
C23 C19 S2 122.3(4) . .
C20 C19 S2 130.3(4) . .
C23 C19 Fe2 68.9(3) . .
C20 C19 Fe2 67.9(3) . .
S2 C19 Fe2 126.1(3) . .
C19 C20 C21 106.4(5) . .
C19 C20 Fe2 71.9(3) . .
C21 C20 Fe2 68.7(3) . .
C19 C20 H20 126.8 . .
C21 C20 H20 126.8 . .
Fe2 C20 H20 126.8 . .
C22 C21 C20 108.4(5) . .
C22 C21 Fe2 70.8(3) . .
C20 C21 Fe2 69.9(3) . .
C22 C21 H21 125.8 . .
C20 C21 H21 125.8 . .
Fe2 C21 H21 125.8 . .
C21 C22 C23 108.6(5) . .
C21 C22 Fe2 69.5(3) . .
C23 C22 Fe2 70.9(3) . .
C21 C22 H22 125.7 . .
C23 C22 H22 125.7 . .
Fe2 C22 H22 125.7 . .
C22 C23 C19 109.1(5) . .
C22 C23 Fe2 69.5(3) . .
C19 C23 Fe2 71.6(3) . .
C22 C23 H23 125.4 . .
C19 C23 H23 125.4 . .
Fe2 C23 H23 125.4 . .
C26 C24 C25 110.4(5) . .
C26 C24 S2 110.9(5) . .
C25 C24 S2 106.4(5) . .
C26 C24 H24 109.7 . .
C25 C24 H24 109.7 . .
S2 C24 H24 109.7 . .
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 120.9(4) . .
C28 C27 S3 120.4(3) . .
C31 C27 S3 118.7(3) . .
C27 C28 C32 121.3(4) . .
C27 C28 S4 120.2(3) . .
C32 C28 S4 118.5(3) . .
C30 C29 C33 122.7(6) . .
C30 C29 S5 119.4(4) . .
C33 C29 S5 117.9(6) . .
C29 C30 C34 121.3(6) . .
C29 C30 S6 121.7(4) . .
C34 C30 S6 117.1(6) . .
N1 C31 C27 178.9(5) . .
N2 C32 C28 178.2(6) . .
N3 C33 C29 177.7(8) . .
N4 C34 C30 178.8(11) . .
C36 C35 C37 121.1(3) . .
C36 C35 S7 120.7(3) . .
C37 C35 S7 118.2(3) . .
C35 C36 C38 120.9(4) . .
C35 C36 S8 120.6(3) . .
C38 C36 S8 118.5(3) . .
N5 C37 C35 179.2(5) . .
N6 C38 C36 176.9(5) . .
C9 Fe1 C8 40.6(2) . .
C9 Fe1 C4 107.3(2) . .
C8 Fe1 C4 126.2(2) . .
C9 Fe1 C5 127.6(2) . .
C8 Fe1 C5 164.3(2) . .
C4 Fe1 C5 40.37(17) . .
C9 Fe1 C10 40.27(19) . .
C8 Fe1 C10 67.4(2) . .
C4 Fe1 C10 120.0(2) . .
C5 Fe1 C10 110.15(18) . .
C9 Fe1 C3 118.7(2) . .
C8 Fe1 C3 107.8(2) . .
C4 Fe1 C3 39.91(18) . .
C5 Fe1 C3 66.86(18) . .
C10 Fe1 C3 153.1(2) . .
C9 Fe1 C7 68.2(2) . .
C8 Fe1 C7 40.5(2) . .
C4 Fe1 C7 163.97(19) . .
C5 Fe1 C7 154.32(19) . .
C10 Fe1 C7 67.2(2) . .
C3 Fe1 C7 127.5(2) . .
C9 Fe1 C1 165.61(19) . .
C8 Fe1 C1 153.5(2) . .
C4 Fe1 C1 66.77(17) . .
C5 Fe1 C1 39.53(16) . .
C10 Fe1 C1 129.98(17) . .
C3 Fe1 C1 65.92(17) . .
C7 Fe1 C1 121.19(19) . .
C9 Fe1 C2 152.29(19) . .
C8 Fe1 C2 119.39(19) . .
C4 Fe1 C2 66.81(19) . .
C5 Fe1 C2 66.60(17) . .
C10 Fe1 C2 166.47(18) . .
C3 Fe1 C2 39.28(17) . .
C7 Fe1 C2 109.60(19) . .
C1 Fe1 C2 39.26(15) . .
C9 Fe1 C6 66.5(2) . .
C8 Fe1 C6 66.2(2) . .
C4 Fe1 C6 154.64(19) . .
C5 Fe1 C6 122.48(18) . .
C10 Fe1 C6 39.20(19) . .
C3 Fe1 C6 165.16(19) . .
C7 Fe1 C6 39.20(18) . .
C1 Fe1 C6 112.86(17) . .
C2 Fe1 C6 130.26(18) . .
C17 Fe2 C21 123.4(2) . .
C17 Fe2 C16 40.31(18) . .
C21 Fe2 C16 105.9(2) . .
C17 Fe2 C18 40.45(17) . .
C21 Fe2 C18 160.9(2) . .
C16 Fe2 C18 68.09(18) . .
C17 Fe2 C22 105.0(2) . .
C21 Fe2 C22 39.7(2) . .
C16 Fe2 C22 116.3(2) . .
C18 Fe2 C22 125.2(2) . .
C17 Fe2 C20 162.8(2) . .
C21 Fe2 C20 41.4(2) . .
C16 Fe2 C20 127.1(2) . .
C18 Fe2 C20 156.3(2) . .
C22 Fe2 C20 68.1(2) . .
C17 Fe2 C15 67.69(19) . .
C21 Fe2 C15 120.1(2) . .
C16 Fe2 C15 40.43(17) . .
C18 Fe2 C15 67.88(18) . .
C22 Fe2 C15 151.80(19) . .
C20 Fe2 C15 110.5(2) . .
C17 Fe2 C23 117.96(19) . .
C21 Fe2 C23 66.8(2) . .
C16 Fe2 C23 150.38(19) . .
C18 Fe2 C23 108.96(19) . .
C22 Fe2 C23 39.55(19) . .
C20 Fe2 C23 67.5(2) . .
C15 Fe2 C23 168.09(18) . .
C17 Fe2 C14 67.68(17) . .
C21 Fe2 C14 156.0(2) . .
C16 Fe2 C14 67.81(17) . .
C18 Fe2 C14 40.39(17) . .
C22 Fe2 C14 164.2(2) . .
C20 Fe2 C14 122.83(19) . .
C15 Fe2 C14 40.14(16) . .
C23 Fe2 C14 130.17(18) . .
C17 Fe2 C19 153.3(2) . .
C21 Fe2 C19 67.5(2) . .
C16 Fe2 C19 166.41(19) . .
C18 Fe2 C19 122.07(18) . .
C22 Fe2 C19 66.8(2) . .
C20 Fe2 C19 40.15(19) . .
C15 Fe2 C19 131.46(19) . .
C23 Fe2 C19 39.54(19) . .
C14 Fe2 C19 113.12(17) . .
S3 Ni1 S6 178.23(5) . .
S3 Ni1 S5 86.92(5) . .
S6 Ni1 S5 92.64(6) . .
S3 Ni1 S4 92.29(5) . .
S6 Ni1 S4 88.16(6) . .
S5 Ni1 S4 179.18(5) . .
S7 Ni2 S7 180.000(1) 2_777 .
S7 Ni2 S8 92.82(4) 2_777 2_777
S7 Ni2 S8 87.18(4) . 2_777
S7 Ni2 S8 87.18(4) 2_777 .
S7 Ni2 S8 92.82(4) . .
S8 Ni2 S8 180.00(5) 2_777 .
C6 S1 C11 105.1(3) . .
C19 S2 C24 103.8(3) . .
C27 S3 Ni1 103.69(16) . .
C28 S4 Ni1 103.45(16) . .
C29 S5 Ni1 103.3(2) . .
C30 S6 Ni1 103.0(2) . .
C35 S7 Ni2 103.03(14) . .
C36 S8 Ni2 102.82(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.414(6) .
C1 C2 1.419(6) .
C1 C1 1.473(8) 2_756
C1 Fe1 2.109(4) .
C2 C3 1.413(6) .
C2 Fe1 2.114(4) .
C2 H2 1.0000 .
C3 C4 1.416(7) .
C3 Fe1 2.091(5) .
C3 H3 1.0000 .
C4 C5 1.425(6) .
C4 Fe1 2.058(5) .
C4 H4 1.0000 .
C5 Fe1 2.071(4) .
C5 H5 1.0000 .
C6 C10 1.424(7) .
C6 C7 1.428(7) .
C6 S1 1.739(6) .
C6 Fe1 2.160(5) .
C7 C8 1.432(8) .
C7 Fe1 2.093(5) .
C7 H7 1.0000 .
C8 C9 1.412(7) .
C8 Fe1 2.037(5) .
C8 H8 1.0000 .
C9 C10 1.417(7) .
C9 Fe1 2.036(5) .
C9 H9 1.0000 .
C10 Fe1 2.079(4) .
C10 H10 1.0000 .
C11 C13 1.512(8) .
C11 C12 1.546(9) .
C11 S1 1.811(6) .
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 1.429(6) .
C14 C18 1.433(6) .
C14 C14 1.447(8) 2_567
C14 Fe2 2.096(4) .
C15 C16 1.423(6) .
C15 Fe2 2.068(4) .
C15 H15 1.0000 .
C16 C17 1.408(6) .
C16 Fe2 2.049(4) .
C16 H16 1.0000 .
C17 C18 1.414(6) .
C17 Fe2 2.037(5) .
C17 H17 1.0000 .
C18 Fe2 2.054(5) .
C18 H18 1.0000 .
C19 C23 1.415(7) .
C19 C20 1.430(7) .
C19 S2 1.746(5) .
C19 Fe2 2.108(5) .
C20 C21 1.447(7) .
C20 Fe2 2.055(5) .
C20 H20 1.0000 .
C21 C22 1.389(7) .
C21 Fe2 2.038(5) .
C21 H21 1.0000 .
C22 C23 1.396(7) .
C22 Fe2 2.054(5) .
C22 H22 1.0000 .
C23 Fe2 2.072(4) .
C23 H23 1.0000 .
C24 C26 1.528(9) .
C24 C25 1.537(8) .
C24 S2 1.799(6) .
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 1.369(6) .
C27 C31 1.435(6) .
C27 S3 1.711(4) .
C28 C32 1.436(7) .
C28 S4 1.711(4) .
C29 C30 1.361(9) .
C29 C33 1.412(9) .
C29 S5 1.729(6) .
C30 C34 1.444(8) .
C30 S6 1.709(7) .
C31 N1 1.128(6) .
C32 N2 1.146(6) .
C33 N3 1.180(8) .
C34 N4 1.138(7) .
C35 C36 1.364(5) .
C35 C37 1.435(6) .
C35 S7 1.706(4) .
C36 C38 1.436(5) .
C36 S8 1.711(4) .
C37 N5 1.139(5) .
C38 N6 1.141(5) .
Ni1 S3 2.1384(12) .
Ni1 S6 2.1473(14) .
Ni1 S5 2.1484(14) .
Ni1 S4 2.1529(14) .
Ni2 S7 2.1417(10) 2_777
Ni2 S7 2.1418(10) .
Ni2 S8 2.1474(10) 2_777
Ni2 S8 2.1474(10) .
