#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102052.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_4102052
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                98.865(3)
_cell_angle_beta                 99.280(3)
_cell_angle_gamma                107.251(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2956(19)
_cell_length_b                   13.561(3)
_cell_length_c                   19.581(4)
_cell_measurement_reflns_used    4280
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.25
_cell_measurement_theta_min      2.40
_cell_volume                     2516.9(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      200(2)
_diffrn_detector_area_resol_mean 8.366[pixels/mm]
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10284
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  190
_diffrn_standards_number         140
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.7653
_exptl_absorpt_correction_T_min  0.6018
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.607
_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         0.661
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0512P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                5648
_reflns_number_total             7028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910122r_si_001_1.cif
_cod_data_source_block           Fedppmnt_200Kcool
_cod_original_cell_volume        2516.9(8)
_cod_database_code               4102052
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 0.24868(5) 0.54463(3) 0.04091(2) 0.03691(14) Uani 1 1 d . . .
Ni2 Ni 0.88884(5) 0.31015(3) 0.45034(2) 0.03663(14) Uani 1 1 d . . .
S1 S 0.37526(10) 0.49703(8) 0.11866(5) 0.0477(3) Uani 1 1 d . . .
S2 S 0.25907(10) 0.42818(8) -0.04369(5) 0.0428(2) Uani 1 1 d . . .
S3 S 0.22666(10) 0.65337(8) 0.12643(5) 0.0443(3) Uani 1 1 d . . .
S4 S 0.12852(10) 0.59667(8) -0.03695(5) 0.0443(3) Uani 1 1 d . . .
S5 S 1.00923(10) 0.27923(8) 0.53989(5) 0.0464(3) Uani 1 1 d . . .
S6 S 0.93934(10) 0.20040(8) 0.37688(5) 0.0483(3) Uani 1 1 d . . .
S7 S 0.84207(10) 0.42366(7) 0.52301(5) 0.0441(3) Uani 1 1 d . . .
S8 S 0.76183(10) 0.33470(7) 0.36053(5) 0.0436(2) Uani 1 1 d . . .
Fe1 Fe 0.50059(5) 0.00943(4) 0.74794(3) 0.03120(15) Uani 1 1 d . . .
N1 N 0.6074(3) -0.1030(2) 0.74352(14) 0.0308(7) Uani 1 1 d . . .
N2 N 0.6022(3) 0.0185(2) 0.85789(15) 0.0354(7) Uani 1 1 d . . .
N3 N 0.6707(3) -0.0528(2) 0.86439(15) 0.0342(7) Uani 1 1 d . . .
N4 N 0.4590(3) -0.0684(2) 0.63654(15) 0.0348(7) Uani 1 1 d . . .
N5 N 0.5273(3) -0.1392(2) 0.62399(15) 0.0337(7) Uani 1 1 d . . .
N6 N 0.3887(3) 0.1187(2) 0.74776(13) 0.0288(6) Uani 1 1 d . . .
N7 N 0.6316(3) 0.1501(2) 0.71917(14) 0.0346(7) Uani 1 1 d . . .
N8 N 0.5712(3) 0.2262(2) 0.71350(14) 0.0349(7) Uani 1 1 d . . .
N9 N 0.3069(3) -0.0645(2) 0.77843(14) 0.0347(7) Uani 1 1 d . . .
N10 N 0.2213(3) -0.0046(2) 0.78116(14) 0.0351(7) Uani 1 1 d . . .
N11 N 0.5630(4) 0.3056(3) 0.1368(2) 0.0710(11) Uani 1 1 d . . .
N12 N 0.3907(4) 0.2030(3) -0.0765(2) 0.0798(12) Uani 1 1 d . . .
N13 N 0.0776(3) 0.8699(3) 0.15938(18) 0.0518(9) Uani 1 1 d . . .
N14 N -0.0692(3) 0.7880(3) -0.04699(17) 0.0556(9) Uani 1 1 d . . .
N15 N 1.2278(5) 0.1133(3) 0.5823(2) 0.0880(14) Uani 1 1 d . . .
N16 N 1.1251(4) 0.0071(3) 0.3686(2) 0.0770(12) Uani 1 1 d . . .
N17 N 0.6451(4) 0.6159(3) 0.5212(2) 0.0670(11) Uani 1 1 d . . .
N18 N 0.5293(4) 0.4906(3) 0.3159(2) 0.0786(13) Uani 1 1 d . . .
C1 C 0.6052(3) -0.1615(3) 0.68265(19) 0.0335(8) Uani 1 1 d . . .
C2 C 0.6688(4) -0.2375(3) 0.6759(2) 0.0447(10) Uani 1 1 d . . .
H2 H 0.6645 -0.2782 0.6310 0.054 Uiso 1 1 calc R . .
C3 C 0.7393(4) -0.2510(3) 0.7383(2) 0.0496(11) Uani 1 1 d . . .
H3 H 0.7851 -0.3024 0.7364 0.060 Uiso 1 1 calc R . .
C4 C 0.7445(4) -0.1918(3) 0.8028(2) 0.0441(10) Uani 1 1 d . . .
H4 H 0.7925 -0.2012 0.8457 0.053 Uiso 1 1 calc R . .
C5 C 0.6768(3) -0.1182(3) 0.80232(19) 0.0344(8) Uani 1 1 d . . .
C6 C 0.7211(4) -0.0484(3) 0.93347(19) 0.0477(10) Uani 1 1 d . . .
H6 H 0.7725 -0.0902 0.9512 0.057 Uiso 1 1 calc R . .
C7 C 0.6849(4) 0.0265(3) 0.9727(2) 0.0504(10) Uani 1 1 d . . .
H7 H 0.7056 0.0479 1.0229 0.061 Uiso 1 1 calc R . .
C8 C 0.6108(4) 0.0651(3) 0.92348(19) 0.0436(10) Uani 1 1 d . . .
H8 H 0.5713 0.1186 0.9357 0.052 Uiso 1 1 calc R . .
C9 C 0.5052(4) -0.1787(3) 0.55373(19) 0.0426(9) Uani 1 1 d . . .
H9 H 0.5412 -0.2296 0.5323 0.051 Uiso 1 1 calc R . .
C10 C 0.4225(4) -0.1323(3) 0.5195(2) 0.0466(10) Uani 1 1 d . . .
H10 H 0.3898 -0.1432 0.4698 0.056 Uiso 1 1 calc R . .
C11 C 0.3957(4) -0.0651(3) 0.57284(19) 0.0416(9) Uani 1 1 d . . .
H11 H 0.3391 -0.0223 0.5645 0.050 Uiso 1 1 calc R . .
C12 C 0.2637(4) 0.0947(3) 0.76327(18) 0.0369(9) Uani 1 1 d . . .
C13 C 0.1867(4) 0.1614(3) 0.7633(2) 0.0511(10) Uani 1 1 d . . .
H13 H 0.0955 0.1408 0.7722 0.061 Uiso 1 1 calc R . .
C14 C 0.2464(5) 0.2590(3) 0.7498(2) 0.0636(13) Uani 1 1 d . . .
H14 H 0.1970 0.3082 0.7510 0.076 Uiso 1 1 calc R . .
C15 C 0.3762(4) 0.2870(3) 0.7346(2) 0.0523(11) Uani 1 1 d . . .
H15 H 0.4189 0.3550 0.7260 0.063 Uiso 1 1 calc R . .
C16 C 0.4423(4) 0.2119(3) 0.73235(18) 0.0361(9) Uani 1 1 d . . .
C17 C 0.6483(4) 0.3034(3) 0.6863(2) 0.0476(10) Uani 1 1 d . . .
H17 H 0.6279 0.3649 0.6778 0.057 Uiso 1 1 calc R . .
C18 C 0.7591(4) 0.2769(3) 0.6735(2) 0.0499(10) Uani 1 1 d . . .
H18 H 0.8318 0.3154 0.6540 0.060 Uiso 1 1 calc R . .
C19 C 0.7462(4) 0.1817(3) 0.69466(19) 0.0436(10) Uani 1 1 d . . .
H19 H 0.8108 0.1444 0.6919 0.052 Uiso 1 1 calc R . .
C20 C 0.1107(4) -0.0497(3) 0.8086(2) 0.0476(10) Uani 1 1 d . . .
H20 H 0.0375 -0.0226 0.8156 0.057 Uiso 1 1 calc R . .
C21 C 0.1245(4) -0.1398(3) 0.8240(2) 0.0495(10) Uani 1 1 d . . .
H21 H 0.0635 -0.1887 0.8442 0.059 Uiso 1 1 calc R . .
C22 C 0.2467(4) -0.1471(3) 0.80449(19) 0.0430(10) Uani 1 1 d . . .
H22 H 0.2819 -0.2036 0.8092 0.052 Uiso 1 1 calc R . .
C23 C 0.4100(4) 0.3948(3) 0.0698(2) 0.0406(9) Uani 1 1 d . . .
C24 C 0.3578(4) 0.3637(3) -0.0012(2) 0.0395(9) Uani 1 1 d . . .
C25 C 0.4953(4) 0.3444(3) 0.1073(2) 0.0484(10) Uani 1 1 d . . .
C26 C 0.3778(4) 0.2746(3) -0.0431(2) 0.0541(11) Uani 1 1 d . . .
C27 C 0.1289(3) 0.7178(3) 0.08446(19) 0.0353(8) Uani 1 1 d . . .
C28 C 0.0842(3) 0.6917(3) 0.01339(19) 0.0362(9) Uani 1 1 d . . .
C29 C 0.0983(4) 0.8008(3) 0.12694(19) 0.0376(9) Uani 1 1 d . . .
C30 C -0.0019(4) 0.7437(3) -0.02190(19) 0.0410(9) Uani 1 1 d . . .
C31 C 1.0708(4) 0.1849(3) 0.5019(2) 0.0429(9) Uani 1 1 d . . .
C32 C 1.0403(4) 0.1499(3) 0.4310(2) 0.0420(9) Uani 1 1 d . . .
C33 C 1.1577(5) 0.1451(3) 0.5473(2) 0.0578(11) Uani 1 1 d . . .
C34 C 1.0876(4) 0.0701(3) 0.3967(2) 0.0508(10) Uani 1 1 d . . .
C35 C 0.7348(4) 0.4684(3) 0.4684(2) 0.0392(9) Uani 1 1 d . . .
C36 C 0.6983(4) 0.4289(3) 0.3981(2) 0.0400(9) Uani 1 1 d . . .
C37 C 0.6858(4) 0.5506(3) 0.4990(2) 0.0509(11) Uani 1 1 d . . .
C38 C 0.6058(4) 0.4636(3) 0.3517(2) 0.0519(11) Uani 1 1 d . . .
O1S O -0.0483(5) 0.6156(4) 0.8062(2) 0.1436(19) Uani 1 1 d . . .
O2S O -0.1071(5) 0.5356(3) 0.6987(2) 0.1289(17) Uani 1 1 d . . .
N1S N -0.0310(5) 0.5550(3) 0.7564(2) 0.0775(12) Uani 1 1 d . . .
C1S C 0.0749(5) 0.5039(4) 0.7667(3) 0.0905(17) Uani 1 1 d . . .
H1S1 H 0.0484 0.4514 0.7956 0.136 Uiso 1 1 calc R . .
H1S2 H 0.1649 0.5572 0.7908 0.136 Uiso 1 1 calc R . .
H1S3 H 0.0824 0.4689 0.7205 0.136 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
S3 Ni1 S4 92.51(4) . . ?
S3 Ni1 S1 87.34(4) . . ?
S4 Ni1 S1 177.98(5) . . ?
S3 Ni1 S2 176.27(4) . . ?
S4 Ni1 S2 87.73(4) . . ?
S1 Ni1 S2 92.55(4) . . ?
S6 Ni2 S8 87.01(4) . . ?
S6 Ni2 S7 178.40(5) . . ?
S8 Ni2 S7 92.58(4) . . ?
S6 Ni2 S5 92.39(4) . . ?
S8 Ni2 S5 177.56(4) . . ?
S7 Ni2 S5 88.08(4) . . ?
C23 S1 Ni1 103.35(13) . . ?
C24 S2 Ni1 103.33(13) . . ?
C27 S3 Ni1 103.28(13) . . ?
C28 S4 Ni1 102.89(12) . . ?
C31 S5 Ni2 103.09(14) . . ?
C32 S6 Ni2 103.24(13) . . ?
C35 S7 Ni2 102.96(13) . . ?
C36 S8 Ni2 102.88(13) . . ?
N1 Fe1 N6 177.51(10) . . ?
N1 Fe1 N9 106.32(10) . . ?
N6 Fe1 N9 73.47(10) . . ?
N1 Fe1 N4 73.37(10) . . ?
N6 Fe1 N4 104.21(10) . . ?
N9 Fe1 N4 102.67(10) . . ?
N1 Fe1 N7 107.11(10) . . ?
N6 Fe1 N7 73.11(10) . . ?
N9 Fe1 N7 146.56(10) . . ?
N4 Fe1 N7 86.56(10) . . ?
N1 Fe1 N2 73.29(10) . . ?
N6 Fe1 N2 109.12(10) . . ?
N9 Fe1 N2 85.54(10) . . ?
N4 Fe1 N2 146.63(11) . . ?
N7 Fe1 N2 104.38(10) . . ?
C1 N1 C5 117.6(3) . . ?
C1 N1 Fe1 121.2(2) . . ?
C5 N1 Fe1 121.1(2) . . ?
C8 N2 N3 104.8(3) . . ?
C8 N2 Fe1 141.0(3) . . ?
N3 N2 Fe1 113.9(2) . . ?
C6 N3 N2 110.6(3) . . ?
C6 N3 C5 130.7(3) . . ?
N2 N3 C5 118.7(3) . . ?
C11 N4 N5 104.6(3) . . ?
C11 N4 Fe1 141.1(3) . . ?
N5 N4 Fe1 114.0(2) . . ?
C9 N5 N4 111.0(3) . . ?
C9 N5 C1 130.4(3) . . ?
N4 N5 C1 118.5(3) . . ?
C16 N6 C12 118.6(3) . . ?
C16 N6 Fe1 120.8(2) . . ?
C12 N6 Fe1 120.6(2) . . ?
C19 N7 N8 104.9(3) . . ?
C19 N7 Fe1 140.1(2) . . ?
N8 N7 Fe1 114.1(2) . . ?
C17 N8 N7 111.0(3) . . ?
C17 N8 C16 130.6(3) . . ?
N7 N8 C16 118.3(3) . . ?
C22 N9 N10 104.5(3) . . ?
C22 N9 Fe1 140.4(2) . . ?
N10 N9 Fe1 114.5(2) . . ?
C20 N10 N9 111.4(3) . . ?
C20 N10 C12 129.8(3) . . ?
N9 N10 C12 118.5(3) . . ?
N1 C1 C2 124.4(3) . . ?
N1 C1 N5 112.6(3) . . ?
C2 C1 N5 122.9(3) . . ?
C1 C2 C3 116.1(4) . . ?
C4 C3 C2 121.5(4) . . ?
C3 C4 C5 116.8(3) . . ?
N1 C5 C4 123.6(3) . . ?
N1 C5 N3 112.9(3) . . ?
C4 C5 N3 123.4(3) . . ?
N3 C6 C7 107.7(3) . . ?
C6 C7 C8 105.0(3) . . ?
N2 C8 C7 111.9(3) . . ?
C10 C9 N5 107.5(3) . . ?
C9 C10 C11 105.2(3) . . ?
N4 C11 C10 111.6(3) . . ?
N6 C12 C13 123.1(3) . . ?
N6 C12 N10 112.9(3) . . ?
C13 C12 N10 124.0(3) . . ?
C12 C13 C14 117.3(4) . . ?
C15 C14 C13 121.1(4) . . ?
C14 C15 C16 117.0(4) . . ?
N6 C16 C15 122.8(3) . . ?
N6 C16 N8 113.4(3) . . ?
C15 C16 N8 123.8(3) . . ?
C18 C17 N8 107.1(3) . . ?
C17 C18 C19 106.3(4) . . ?
N7 C19 C18 110.7(3) . . ?
C21 C20 N10 107.0(3) . . ?
C20 C21 C22 106.2(3) . . ?
N9 C22 C21 111.0(3) . . ?
C24 C23 C25 122.2(3) . . ?
C24 C23 S1 120.5(3) . . ?
C25 C23 S1 117.3(3) . . ?
C23 C24 C26 122.0(3) . . ?
C23 C24 S2 120.3(3) . . ?
C26 C24 S2 117.7(3) . . ?
N11 C25 C23 179.5(5) . . ?
N12 C26 C24 178.5(5) . . ?
C28 C27 C29 121.5(3) . . ?
C28 C27 S3 120.4(3) . . ?
C29 C27 S3 118.1(3) . . ?
C27 C28 C30 120.5(3) . . ?
C27 C28 S4 120.9(3) . . ?
C30 C28 S4 118.6(3) . . ?
N13 C29 C27 177.0(4) . . ?
N14 C30 C28 176.9(4) . . ?
C32 C31 C33 120.7(3) . . ?
C32 C31 S5 121.0(3) . . ?
C33 C31 S5 118.3(3) . . ?
C31 C32 C34 123.1(4) . . ?
C31 C32 S6 120.3(3) . . ?
C34 C32 S6 116.6(3) . . ?
N15 C33 C31 178.7(5) . . ?
N16 C34 C32 179.1(5) . . ?
C36 C35 C37 120.3(3) . . ?
C36 C35 S7 120.8(3) . . ?
C37 C35 S7 118.9(3) . . ?
C35 C36 C38 121.7(3) . . ?
C35 C36 S8 120.7(3) . . ?
C38 C36 S8 117.6(3) . . ?
N17 C37 C35 177.8(5) . . ?
N18 C38 C36 177.9(5) . . ?
O2S N1S O1S 118.8(5) . . ?
O2S N1S C1S 119.4(5) . . ?
O1S N1S C1S 121.8(5) . . ?
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 S3 2.1424(11) . ?
Ni1 S4 2.1434(10) . ?
Ni1 S1 2.1436(10) . ?
Ni1 S2 2.1449(11) . ?
Ni2 S6 2.1435(11) . ?
Ni2 S8 2.1472(11) . ?
Ni2 S7 2.1473(11) . ?
Ni2 S5 2.1496(11) . ?
S1 C23 1.721(4) . ?
S2 C24 1.723(4) . ?
S3 C27 1.711(3) . ?
S4 C28 1.716(4) . ?
S5 C31 1.712(4) . ?
S6 C32 1.721(4) . ?
S7 C35 1.717(4) . ?
S8 C36 1.722(4) . ?
Fe1 N1 2.127(3) . ?
Fe1 N6 2.129(3) . ?
Fe1 N9 2.172(3) . ?
Fe1 N4 2.185(3) . ?
Fe1 N7 2.197(3) . ?
Fe1 N2 2.204(3) . ?
N1 C1 1.319(4) . ?
N1 C5 1.332(4) . ?
N2 C8 1.317(4) . ?
N2 N3 1.366(4) . ?
N3 C6 1.354(4) . ?
N3 C5 1.411(4) . ?
N4 C11 1.324(4) . ?
N4 N5 1.364(4) . ?
N5 C9 1.353(4) . ?
N5 C1 1.417(4) . ?
N6 C16 1.323(4) . ?
N6 C12 1.328(4) . ?
N7 C19 1.324(4) . ?
N7 N8 1.363(4) . ?
N8 C17 1.351(4) . ?
N8 C16 1.401(4) . ?
N9 C22 1.329(4) . ?
N9 N10 1.366(4) . ?
N10 C20 1.358(4) . ?
N10 C12 1.404(4) . ?
N11 C25 1.130(4) . ?
N12 C26 1.139(5) . ?
N13 C29 1.142(4) . ?
N14 C30 1.145(4) . ?
N15 C33 1.137(5) . ?
N16 C34 1.142(5) . ?
N17 C37 1.145(5) . ?
N18 C38 1.148(5) . ?
C1 C2 1.376(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.372(5) . ?
C4 C5 1.377(5) . ?
C6 C7 1.355(5) . ?
C7 C8 1.393(5) . ?
C9 C10 1.353(5) . ?
C10 C11 1.395(5) . ?
C12 C13 1.368(5) . ?
C13 C14 1.371(5) . ?
C14 C15 1.372(5) . ?
C15 C16 1.382(5) . ?
C17 C18 1.342(5) . ?
C18 C19 1.392(5) . ?
C20 C21 1.344(5) . ?
C21 C22 1.398(5) . ?
C23 C24 1.357(5) . ?
C23 C25 1.442(5) . ?
C24 C26 1.438(5) . ?
C27 C28 1.349(5) . ?
C27 C29 1.437(5) . ?
C28 C30 1.443(5) . ?
C31 C32 1.349(5) . ?
C31 C33 1.435(5) . ?
C32 C34 1.432(5) . ?
C35 C36 1.345(5) . ?
C35 C37 1.442(5) . ?
C36 C38 1.440(5) . ?
O1S N1S 1.248(5) . ?
O2S N1S 1.208(5) . ?
N1S C1S 1.459(6) . ?
