#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102053.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_4102053
loop_
_publ_author_name
'Masayuki Nihei'
'Hirotaka Tahira'
'Nobukazu Takahashi'
'Yusuke Otake'
'Yasuhisa Yamamura'
'Kazuya Saito'
'Hiroki Oshio'
_publ_contact_author_address     'Tennodai 1-1-1, Tsukuba, Ibaraki, Japan'
_publ_contact_author_email       nihei@chem.tsukuba.ac.jp
_publ_contact_author_fax         +81-29-853-4426
_publ_contact_author_name        'Masayuki Nihei'
_publ_contact_author_phone       +81-29-853-5923
_publ_section_title
;
 Multiple Bistability and Tristability with Dual Spin-State Conversions in
 [Fe(dpp)2][Ni(mnt)2]2.MeNO2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3553
_journal_page_last               3560
_journal_paper_doi               10.1021/ja910122r
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C39 H21 Fe N19 Ni2 O2 S8'
_chemical_formula_weight         1217.50
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                99.947(3)
_cell_angle_beta                 99.118(3)
_cell_angle_gamma                105.503(4)
_cell_formula_units_Z            2
_cell_length_a                   9.468(2)
_cell_length_b                   14.068(3)
_cell_length_c                   20.122(4)
_cell_measurement_reflns_used    4419
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.31
_cell_volume                     2484.0(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHLXTL'
_computing_publication_material  'Bruker SHLXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 8.366[pixels/mm]
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10167
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.10
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  190
_diffrn_standards_number         140
_exptl_absorpt_coefficient_mu    1.432
_exptl_absorpt_correction_T_max  0.7627
_exptl_absorpt_correction_T_min  0.5981
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         6961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0607P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                5274
_reflns_number_total             6961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910122r_si_001_2.cif
_cod_data_source_block           Fedppmnt_140Kcool
_cod_original_cell_volume        2483.9(9)
_cod_database_code               4102053
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.75018(6) 0.03201(4) 0.03804(3) 0.02540(16) Uani 1 1 d . . .
Ni2 Ni 0.39577(6) 0.83444(4) 0.45896(3) 0.02614(16) Uani 1 1 d . . .
Fe1 Fe 0.98495(7) 0.50624(4) 0.25891(3) 0.02213(17) Uani 1 1 d . . .
S1 S 0.86907(13) -0.01234(9) 0.12116(5) 0.0306(3) Uani 1 1 d . . .
S2 S 0.77806(13) -0.08393(9) -0.03838(5) 0.0290(3) Uani 1 1 d . . .
S3 S 0.69886(13) 0.13569(9) 0.11514(5) 0.0305(3) Uani 1 1 d . . .
S4 S 0.64700(13) 0.08544(9) -0.04480(5) 0.0288(3) Uani 1 1 d . . .
S5 S 0.48886(13) 0.80731(8) 0.55583(5) 0.0289(3) Uani 1 1 d . . .
S6 S 0.47705(13) 0.72516(9) 0.39985(6) 0.0324(3) Uani 1 1 d . . .
S7 S 0.30777(13) 0.94022(9) 0.51697(5) 0.0304(3) Uani 1 1 d . . .
S8 S 0.30634(13) 0.86289(9) 0.36245(5) 0.0300(3) Uani 1 1 d . . .
N1 N 0.9118(4) 0.6199(2) 0.27229(16) 0.0211(8) Uani 1 1 d . . .
N2 N 0.8865(4) 0.4974(3) 0.16281(17) 0.0234(8) Uani 1 1 d . . .
N3 N 0.8226(4) 0.5738(3) 0.15734(17) 0.0264(8) Uani 1 1 d . . .
N4 N 1.0599(4) 0.5575(2) 0.36001(17) 0.0225(8) Uani 1 1 d . . .
N5 N 1.0139(4) 0.6391(2) 0.38534(17) 0.0236(8) Uani 1 1 d . . .
N6 N 1.0524(4) 0.3899(2) 0.24694(16) 0.0208(8) Uani 1 1 d . . .
N7 N 0.8139(4) 0.4074(2) 0.27663(16) 0.0238(8) Uani 1 1 d . . .
N8 N 0.8395(4) 0.3148(3) 0.27767(17) 0.0260(8) Uani 1 1 d . . .
N9 N 1.1773(4) 0.5631(3) 0.23358(17) 0.0246(8) Uani 1 1 d . . .
N10 N 1.2482(4) 0.4911(2) 0.21671(17) 0.0240(8) Uani 1 1 d . . .
N11 N 1.0709(4) -0.1959(3) 0.1564(2) 0.0424(11) Uani 1 1 d . . .
N12 N 0.9281(6) -0.3022(4) -0.0556(2) 0.0621(14) Uani 1 1 d . . .
N13 N 0.5222(4) 0.3426(3) 0.13236(19) 0.0346(9) Uani 1 1 d . . .
N14 N 0.4373(4) 0.2718(3) -0.07242(19) 0.0389(10) Uani 1 1 d . . .
N15 N 0.6897(5) 0.6360(3) 0.6229(2) 0.0513(12) Uani 1 1 d . . .
N16 N 0.6904(5) 0.5404(3) 0.4291(2) 0.0477(11) Uani 1 1 d . . .
N17 N 0.1014(4) 1.1279(3) 0.48848(19) 0.0376(10) Uani 1 1 d . . .
N18 N 0.0969(5) 1.0209(3) 0.2883(2) 0.0477(11) Uani 1 1 d . . .
C1 C 0.9328(4) 0.6758(3) 0.3362(2) 0.0241(10) Uani 1 1 d . . .
C2 C 0.8801(5) 0.7574(3) 0.3496(2) 0.0279(10) Uani 1 1 d . . .
H2 H 0.8963 0.7964 0.3952 0.034 Uiso 1 1 calc R . .
C3 C 0.8020(5) 0.7798(3) 0.2931(2) 0.0329(11) Uani 1 1 d . . .
H3 H 0.7640 0.8360 0.3002 0.040 Uiso 1 1 calc R . .
C4 C 0.7775(5) 0.7229(3) 0.2267(2) 0.0285(10) Uani 1 1 d . . .
H4 H 0.7239 0.7385 0.1881 0.034 Uiso 1 1 calc R . .
C5 C 0.8351(4) 0.6425(3) 0.2194(2) 0.0226(10) Uani 1 1 d . . .
C6 C 0.7682(5) 0.5710(4) 0.0900(2) 0.0340(11) Uani 1 1 d . . .
H6 H 0.7197 0.6157 0.0731 0.041 Uiso 1 1 calc R . .
C7 C 0.7967(5) 0.4919(3) 0.0517(2) 0.0364(12) Uani 1 1 d . . .
H7 H 0.7714 0.4700 0.0027 0.044 Uiso 1 1 calc R . .
C8 C 0.8709(5) 0.4491(3) 0.0984(2) 0.0291(11) Uani 1 1 d . . .
H8 H 0.9055 0.3926 0.0856 0.035 Uiso 1 1 calc R . .
C9 C 1.0558(5) 0.6677(3) 0.4554(2) 0.0297(11) Uani 1 1 d . . .
H9 H 1.0377 0.7220 0.4844 0.036 Uiso 1 1 calc R . .
C10 C 1.1294(5) 0.6024(3) 0.4757(2) 0.0323(11) Uani 1 1 d . . .
H10 H 1.1722 0.6023 0.5217 0.039 Uiso 1 1 calc R . .
C11 C 1.1290(5) 0.5362(3) 0.4156(2) 0.0295(11) Uani 1 1 d . . .
H11 H 1.1727 0.4826 0.4145 0.035 Uiso 1 1 calc R . .
C12 C 1.1786(5) 0.3936(3) 0.2255(2) 0.0229(10) Uani 1 1 d . . .
C13 C 1.2302(5) 0.3098(3) 0.2135(2) 0.0256(10) Uani 1 1 d . . .
H13 H 1.3204 0.3132 0.1976 0.031 Uiso 1 1 calc R . .
C14 C 1.1440(5) 0.2218(3) 0.2258(2) 0.0289(11) Uani 1 1 d . . .
H14 H 1.1749 0.1626 0.2176 0.035 Uiso 1 1 calc R . .
C15 C 1.0145(5) 0.2168(3) 0.2497(2) 0.0272(10) Uani 1 1 d . . .
H15 H 0.9577 0.1566 0.2600 0.033 Uiso 1 1 calc R . .
C16 C 0.9708(5) 0.3036(3) 0.2581(2) 0.0244(10) Uani 1 1 d . . .
C17 C 0.7228(5) 0.2502(3) 0.2933(2) 0.0319(11) Uani 1 1 d . . .
H17 H 0.7144 0.1827 0.2973 0.038 Uiso 1 1 calc R . .
C18 C 0.6188(5) 0.2996(3) 0.3021(2) 0.0326(11) Uani 1 1 d . . .
H18 H 0.5241 0.2734 0.3132 0.039 Uiso 1 1 calc R . .
C19 C 0.6798(5) 0.3964(3) 0.2917(2) 0.0292(11) Uani 1 1 d . . .
H19 H 0.6316 0.4477 0.2949 0.035 Uiso 1 1 calc R . .
C20 C 1.3657(5) 0.5277(3) 0.1883(2) 0.0310(11) Uani 1 1 d . . .
H20 H 1.4296 0.4917 0.1716 0.037 Uiso 1 1 calc R . .
C21 C 1.3752(5) 0.6263(3) 0.1880(2) 0.0332(11) Uani 1 1 d . . .
H21 H 1.4478 0.6730 0.1724 0.040 Uiso 1 1 calc R . .
C22 C 1.2556(5) 0.6439(3) 0.2157(2) 0.0274(10) Uani 1 1 d . . .
H22 H 1.2334 0.7064 0.2210 0.033 Uiso 1 1 calc R . .
C23 C 0.9163(4) -0.1133(3) 0.0800(2) 0.0254(10) Uani 1 1 d . . .
C24 C 0.8757(5) -0.1453(3) 0.0100(2) 0.0276(10) Uani 1 1 d . . .
C25 C 1.0024(5) -0.1600(3) 0.1220(2) 0.0294(11) Uani 1 1 d . . .
C26 C 0.9065(6) -0.2319(4) -0.0262(2) 0.0397(12) Uani 1 1 d . . .
C27 C 0.6087(5) 0.2006(3) 0.0678(2) 0.0258(10) Uani 1 1 d . . .
C28 C 0.5855(4) 0.1781(3) -0.0023(2) 0.0234(10) Uani 1 1 d . . .
C29 C 0.5594(5) 0.2793(3) 0.1041(2) 0.0267(10) Uani 1 1 d . . .
C30 C 0.5040(5) 0.2294(3) -0.0423(2) 0.0275(10) Uani 1 1 d . . .
C31 C 0.5644(5) 0.7126(3) 0.5304(2) 0.0261(10) Uani 1 1 d . . .
C32 C 0.5620(5) 0.6775(3) 0.4631(2) 0.0273(10) Uani 1 1 d . . .
C33 C 0.6346(5) 0.6716(3) 0.5829(2) 0.0326(11) Uani 1 1 d . . .
C34 C 0.6313(5) 0.6010(4) 0.4430(2) 0.0324(11) Uani 1 1 d . . .
C35 C 0.2225(4) 0.9869(3) 0.4540(2) 0.0254(10) Uani 1 1 d . . .
C36 C 0.2210(5) 0.9527(3) 0.3863(2) 0.0274(10) Uani 1 1 d . . .
C37 C 0.1545(5) 1.0648(3) 0.4741(2) 0.0291(11) Uani 1 1 d . . .
C38 C 0.1512(5) 0.9904(3) 0.3324(2) 0.0317(11) Uani 1 1 d . . .
O1S O 0.5218(5) 0.8644(3) 0.2150(2) 0.0674(12) Uani 1 1 d . . .
O2S O 0.6753(4) 1.0045(3) 0.2776(2) 0.0648(12) Uani 1 1 d . . .
N1S N 0.5516(5) 0.9527(3) 0.2425(2) 0.0421(11) Uani 1 1 d . . .
C1S C 0.4322(5) 1.0019(4) 0.2336(2) 0.0417(13) Uani 1 1 d . . .
H1S1 H 0.4525 1.0472 0.2020 0.062 Uiso 1 1 calc R . .
H1S2 H 0.4300 1.0411 0.2785 0.062 Uiso 1 1 calc R . .
H1S3 H 0.3349 0.9500 0.2144 0.062 Uiso 1 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'
O O 0.0106 0.0060 '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'
Ni Ni 0.3393 1.1124 '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 Ni1 S1 92.65(5) . . ?
S2 Ni1 S4 87.98(5) . . ?
S1 Ni1 S4 175.54(5) . . ?
S2 Ni1 S3 173.43(5) . . ?
S1 Ni1 S3 87.31(5) . . ?
S4 Ni1 S3 92.57(5) . . ?
S8 Ni2 S5 179.14(6) . . ?
S8 Ni2 S7 92.75(5) . . ?
S5 Ni2 S7 87.43(5) . . ?
S8 Ni2 S6 86.82(5) . . ?
S5 Ni2 S6 93.03(5) . . ?
S7 Ni2 S6 178.23(5) . . ?
N1 Fe1 N6 177.88(15) . . ?
N1 Fe1 N7 97.68(14) . . ?
N6 Fe1 N7 80.25(14) . . ?
N1 Fe1 N9 102.05(14) . . ?
N6 Fe1 N9 80.03(14) . . ?
N7 Fe1 N9 160.19(13) . . ?
N1 Fe1 N2 79.73(14) . . ?
N6 Fe1 N2 100.81(14) . . ?
N7 Fe1 N2 94.57(14) . . ?
N9 Fe1 N2 87.24(14) . . ?
N1 Fe1 N4 80.26(13) . . ?
N6 Fe1 N4 99.21(13) . . ?
N7 Fe1 N4 88.90(14) . . ?
N9 Fe1 N4 96.14(14) . . ?
N2 Fe1 N4 159.97(14) . . ?
C23 S1 Ni1 103.42(15) . . ?
C24 S2 Ni1 103.27(15) . . ?
C27 S3 Ni1 103.40(15) . . ?
C28 S4 Ni1 102.93(15) . . ?
C31 S5 Ni2 102.46(15) . . ?
C32 S6 Ni2 102.41(15) . . ?
C35 S7 Ni2 102.74(15) . . ?
C36 S8 Ni2 103.17(15) . . ?
C5 N1 C1 119.4(3) . . ?
C5 N1 Fe1 120.7(3) . . ?
C1 N1 Fe1 119.8(3) . . ?
C8 N2 N3 104.8(3) . . ?
C8 N2 Fe1 142.2(3) . . ?
N3 N2 Fe1 112.6(2) . . ?
C6 N3 N2 111.0(3) . . ?
C6 N3 C5 132.5(4) . . ?
N2 N3 C5 116.3(3) . . ?
C11 N4 N5 104.7(3) . . ?
C11 N4 Fe1 142.5(3) . . ?
N5 N4 Fe1 112.3(2) . . ?
C9 N5 N4 111.4(3) . . ?
C9 N5 C1 132.2(4) . . ?
N4 N5 C1 116.4(3) . . ?
C12 N6 C16 119.7(4) . . ?
C12 N6 Fe1 120.1(3) . . ?
C16 N6 Fe1 120.1(3) . . ?
C19 N7 N8 104.8(3) . . ?
C19 N7 Fe1 142.9(3) . . ?
N8 N7 Fe1 112.2(2) . . ?
C17 N8 N7 110.7(3) . . ?
C17 N8 C16 132.8(4) . . ?
N7 N8 C16 116.3(3) . . ?
C22 N9 N10 104.4(3) . . ?
C22 N9 Fe1 141.8(3) . . ?
N10 N9 Fe1 112.6(2) . . ?
C20 N10 N9 111.3(3) . . ?
C20 N10 C12 132.4(3) . . ?
N9 N10 C12 115.9(3) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 N5 111.0(3) . . ?
C2 C1 N5 126.2(4) . . ?
C1 C2 C3 116.4(4) . . ?
C4 C3 C2 122.0(4) . . ?
C5 C4 C3 116.5(4) . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 N3 110.6(3) . . ?
C4 C5 N3 126.5(4) . . ?
C7 C6 N3 106.7(4) . . ?
C6 C7 C8 106.3(4) . . ?
N2 C8 C7 111.2(4) . . ?
N5 C9 C10 106.2(4) . . ?
C9 C10 C11 106.4(4) . . ?
N4 C11 C10 111.3(4) . . ?
N6 C12 C13 122.5(4) . . ?
N6 C12 N10 111.0(3) . . ?
C13 C12 N10 126.5(4) . . ?
C14 C13 C12 116.5(4) . . ?
C15 C14 C13 122.0(4) . . ?
C14 C15 C16 116.9(4) . . ?
N6 C16 C15 122.3(4) . . ?
N6 C16 N8 110.6(4) . . ?
C15 C16 N8 127.0(4) . . ?
N8 C17 C18 107.4(4) . . ?
C17 C18 C19 106.0(4) . . ?
N7 C19 C18 111.2(4) . . ?
N10 C20 C21 107.0(4) . . ?
C20 C21 C22 105.5(4) . . ?
N9 C22 C21 111.8(4) . . ?
C24 C23 C25 122.1(4) . . ?
C24 C23 S1 120.3(3) . . ?
C25 C23 S1 117.6(3) . . ?
C23 C24 C26 122.2(4) . . ?
C23 C24 S2 120.3(3) . . ?
C26 C24 S2 117.5(3) . . ?
N11 C25 C23 178.8(5) . . ?
N12 C26 C24 178.6(6) . . ?
C28 C27 C29 121.4(4) . . ?
C28 C27 S3 120.2(3) . . ?
C29 C27 S3 118.4(3) . . ?
C27 C28 C30 120.3(4) . . ?
C27 C28 S4 120.9(3) . . ?
C30 C28 S4 118.8(3) . . ?
N13 C29 C27 178.8(5) . . ?
N14 C30 C28 177.7(5) . . ?
C32 C31 C33 119.9(4) . . ?
C32 C31 S5 121.6(3) . . ?
C33 C31 S5 118.4(3) . . ?
C31 C32 C34 120.9(4) . . ?
C31 C32 S6 120.4(3) . . ?
C34 C32 S6 118.7(3) . . ?
N15 C33 C31 177.7(5) . . ?
N16 C34 C32 177.6(5) . . ?
C36 C35 C37 120.4(4) . . ?
C36 C35 S7 120.8(3) . . ?
C37 C35 S7 118.9(3) . . ?
C35 C36 C38 122.2(4) . . ?
C35 C36 S8 120.6(3) . . ?
C38 C36 S8 117.2(3) . . ?
N17 C37 C35 178.0(5) . . ?
N18 C38 C36 178.9(5) . . ?
O1S N1S O2S 124.0(4) . . ?
O1S N1S C1S 118.3(4) . . ?
O2S N1S C1S 117.8(4) . . ?
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
Ni1 S2 2.1416(12) . ?
Ni1 S1 2.1431(12) . ?
Ni1 S4 2.1463(12) . ?
Ni1 S3 2.1463(12) . ?
Ni2 S8 2.1393(12) . ?
Ni2 S5 2.1481(12) . ?
Ni2 S7 2.1545(12) . ?
Ni2 S6 2.1589(12) . ?
Fe1 N1 1.900(3) . ?
Fe1 N6 1.902(3) . ?
Fe1 N7 1.958(4) . ?
Fe1 N9 1.968(4) . ?
Fe1 N2 1.977(3) . ?
Fe1 N4 1.981(3) . ?
S1 C23 1.719(4) . ?
S2 C24 1.725(4) . ?
S3 C27 1.712(4) . ?
S4 C28 1.716(4) . ?
S5 C31 1.714(4) . ?
S6 C32 1.725(4) . ?
S7 C35 1.713(4) . ?
S8 C36 1.715(4) . ?
N1 C5 1.326(5) . ?
N1 C1 1.341(5) . ?
N2 C8 1.321(5) . ?
N2 N3 1.378(4) . ?
N3 C6 1.361(5) . ?
N3 C5 1.408(5) . ?
N4 C11 1.326(5) . ?
N4 N5 1.379(4) . ?
N5 C9 1.359(5) . ?
N5 C1 1.408(5) . ?
N6 C12 1.325(5) . ?
N6 C16 1.329(5) . ?
N7 C19 1.327(5) . ?
N7 N8 1.389(4) . ?
N8 C17 1.348(5) . ?
N8 C16 1.401(5) . ?
N9 C22 1.322(5) . ?
N9 N10 1.382(4) . ?
N10 C20 1.352(5) . ?
N10 C12 1.408(5) . ?
N11 C25 1.144(5) . ?
N12 C26 1.146(6) . ?
N13 C29 1.139(5) . ?
N14 C30 1.151(5) . ?
N15 C33 1.147(6) . ?
N16 C34 1.158(5) . ?
N17 C37 1.150(5) . ?
N18 C38 1.158(6) . ?
C1 C2 1.371(6) . ?
C2 C3 1.387(6) . ?
C3 C4 1.383(6) . ?
C4 C5 1.377(6) . ?
C6 C7 1.354(6) . ?
C7 C8 1.398(6) . ?
C9 C10 1.371(6) . ?
C10 C11 1.392(6) . ?
C12 C13 1.390(5) . ?
C13 C14 1.375(6) . ?
C14 C15 1.376(6) . ?
C15 C16 1.382(6) . ?
C17 C18 1.365(6) . ?
C18 C19 1.396(6) . ?
C20 C21 1.366(6) . ?
C21 C22 1.399(6) . ?
C23 C24 1.360(6) . ?
C23 C25 1.440(6) . ?
C24 C26 1.432(6) . ?
C27 C28 1.360(6) . ?
C27 C29 1.443(6) . ?
C28 C30 1.437(6) . ?
C31 C32 1.353(6) . ?
C31 C33 1.443(6) . ?
C32 C34 1.436(6) . ?
C35 C36 1.360(6) . ?
C35 C37 1.444(6) . ?
C36 C38 1.433(6) . ?
O1S N1S 1.207(5) . ?
O2S N1S 1.227(5) . ?
N1S C1S 1.478(6) . ?
