#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:03:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178766 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102055.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_4102055
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
_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                98.371(4)
_cell_angle_beta                 99.279(4)
_cell_angle_gamma                106.424(4)
_cell_formula_units_Z            2
_cell_length_a                   10.384(2)
_cell_length_b                   13.594(3)
_cell_length_c                   19.583(4)
_cell_measurement_reflns_used    3788
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.30
_cell_volume                     2562.9(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      293(2)
_diffrn_detector_area_resol_mean 8.366[pixels/mm
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15102
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.08
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  190
_diffrn_standards_number         60
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.7688
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.578
_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         0.489
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         10496
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.158
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                5114
_reflns_number_total             10496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910122r_si_001_4.cif
_cod_data_source_block           Fedppmnt_293Kcool
_cod_original_cell_volume        2562.8(10)
_cod_database_code               4102055
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 0.75085(7) 0.45270(5) 0.45839(4) 0.0597(2) Uani 1 1 d . . .
Ni2 Ni 0.88827(7) 0.31233(5) 0.95140(4) 0.0573(2) Uani 1 1 d . . .
Fe1 Fe 0.50253(7) 0.99218(5) 0.75242(4) 0.0431(2) Uani 1 1 d . . .
S3 S 0.77082(17) 0.34389(12) 0.37337(8) 0.0701(4) Uani 1 1 d . . .
S4 S 0.87162(17) 0.39978(13) 0.53544(8) 0.0722(5) Uani 1 1 d . . .
S6 S 0.93766(17) 0.20386(13) 0.87755(8) 0.0754(5) Uani 1 1 d . . .
S1 S 0.62566(18) 0.50222(13) 0.38141(9) 0.0781(5) Uani 1 1 d . . .
S5 S 1.00973(17) 0.28003(13) 1.03963(8) 0.0730(5) Uani 1 1 d . . .
S7 S 0.84205(17) 0.42432(12) 1.02453(8) 0.0691(4) Uani 1 1 d . . .
S2 S 0.74061(16) 0.56804(12) 0.54264(8) 0.0716(5) Uani 1 1 d . . .
N6 N 0.6126(4) 0.8844(3) 0.7527(2) 0.0472(10) Uani 1 1 d . . .
N1 N 0.3960(4) 1.1012(3) 0.7552(2) 0.0451(10) Uani 1 1 d . . .
C28 C 0.9148(5) 0.3045(4) 0.4857(3) 0.0571(14) Uani 1 1 d . . .
C35 C 0.7345(6) 0.4695(4) 0.9712(3) 0.0620(15) Uani 1 1 d . . .
N9 N 0.6906(4) 1.0667(3) 0.7219(2) 0.0521(11) Uani 1 1 d . . .
N7 N 0.3737(4) 0.8558(3) 0.7819(2) 0.0539(11) Uani 1 1 d . . .
N4 N 0.5448(4) 1.0690(3) 0.8619(2) 0.0526(11) Uani 1 1 d . . .
N5 N 0.4758(4) 1.1393(3) 0.8743(2) 0.0514(11) Uani 1 1 d . . .
N2 N 0.4005(4) 0.9791(3) 0.6432(2) 0.0547(11) Uani 1 1 d . . .
N10 N 0.7757(4) 1.0060(3) 0.7181(2) 0.0552(11) Uani 1 1 d . . .
N8 N 0.4345(4) 0.7792(3) 0.7870(2) 0.0524(11) Uani 1 1 d . . .
C5 C 0.3258(5) 1.1149(4) 0.6961(3) 0.0509(13) Uani 1 1 d . . .
C11 C 0.6064(6) 1.0659(4) 0.9262(3) 0.0682(17) Uani 1 1 d . . .
H11 H 0.6619 1.0241 0.9350 0.082 Uiso 1 1 calc R . .
C23 C 0.5912(6) 0.6040(4) 0.4292(4) 0.0658(16) Uani 1 1 d . . .
C30 C 1.0013(6) 0.2530(5) 0.5201(3) 0.0667(16) Uani 1 1 d . . .
C31 C 1.0712(6) 0.1861(4) 1.0008(3) 0.0659(16) Uani 1 1 d . . .
N3 N 0.3317(4) 1.0494(3) 0.6356(2) 0.0567(12) Uani 1 1 d . . .
C32 C 1.0392(6) 0.1525(4) 0.9303(3) 0.0625(15) Uani 1 1 d . . .
C6 C 0.2813(6) 1.0458(5) 0.5663(3) 0.0729(17) Uani 1 1 d . . .
H6 H 0.2307 1.0862 0.5481 0.087 Uiso 1 1 calc R . .
C22 C 0.7508(6) 1.1486(5) 0.6963(3) 0.0675(16) Uani 1 1 d . . .
H22 H 0.7171 1.2044 0.6921 0.081 Uiso 1 1 calc R . .
C16 C 0.5605(6) 0.7923(4) 0.7684(3) 0.0538(14) Uani 1 1 d . . .
C8 C 0.3935(6) 0.9313(5) 0.5779(3) 0.0688(16) Uani 1 1 d . . .
H8 H 0.4322 0.8789 0.5664 0.083 Uiso 1 1 calc R . .
C2 C 0.3333(6) 1.2361(4) 0.8210(3) 0.0719(17) Uani 1 1 d . . .
H2 H 0.3367 1.2769 0.8642 0.086 Uiso 1 1 calc R . .
C3 C 0.2622(6) 1.2475(5) 0.7590(4) 0.0784(19) Uani 1 1 d . . .
H3 H 0.2167 1.2975 0.7602 0.094 Uiso 1 1 calc R . .
C12 C 0.7341(6) 0.9075(4) 0.7360(3) 0.0541(14) Uani 1 1 d . . .
C24 C 0.6431(6) 0.6335(4) 0.4998(4) 0.0669(16) Uani 1 1 d . . .
C21 C 0.8696(7) 1.1409(5) 0.6765(3) 0.0782(19) Uani 1 1 d . . .
H21 H 0.9285 1.1891 0.6572 0.094 Uiso 1 1 calc R . .
C20 C 0.8834(6) 1.0506(6) 0.6905(3) 0.0768(18) Uani 1 1 d . . .
H20 H 0.9538 1.0236 0.6827 0.092 Uiso 1 1 calc R . .
C17 C 0.3581(7) 0.7028(5) 0.8151(3) 0.0705(17) Uani 1 1 d . . .
H17 H 0.3777 0.6425 0.8240 0.085 Uiso 1 1 calc R . .
C1 C 0.3994(5) 1.1616(4) 0.8166(3) 0.0508(13) Uani 1 1 d . . .
C18 C 0.2489(7) 0.7314(5) 0.8277(3) 0.0797(19) Uani 1 1 d . . .
H18 H 0.1783 0.6947 0.8469 0.096 Uiso 1 1 calc R . .
C13 C 0.8129(7) 0.8404(5) 0.7359(3) 0.086(2) Uani 1 1 d . . .
H13 H 0.9005 0.8594 0.7265 0.103 Uiso 1 1 calc R . .
C9 C 0.4962(6) 1.1779(5) 0.9444(3) 0.0716(17) Uani 1 1 d . . .
H9 H 0.4600 1.2270 0.9652 0.086 Uiso 1 1 calc R . .
C15 C 0.6256(7) 0.7167(5) 0.7660(3) 0.085(2) Uani 1 1 d . . .
H15 H 0.5845 0.6506 0.7743 0.102 Uiso 1 1 calc R . .
N14 N 1.0681(5) 0.2106(4) 0.5463(3) 0.0900(17) Uani 1 1 d . . .
C4 C 0.2560(6) 1.1873(4) 0.6949(3) 0.0685(17) Uani 1 1 d . . .
H4 H 0.2072 1.1951 0.6529 0.082 Uiso 1 1 calc R . .
C14 C 0.7524(8) 0.7432(6) 0.7507(4) 0.100(2) Uani 1 1 d . . .
H14 H 0.8003 0.6948 0.7503 0.120 Uiso 1 1 calc R . .
C19 C 0.2615(6) 0.8256(5) 0.8066(3) 0.0661(16) Uani 1 1 d . . .
H19 H 0.1991 0.8627 0.8095 0.079 Uiso 1 1 calc R . .
C34 C 1.0875(7) 0.0735(5) 0.8963(4) 0.0810(19) Uani 1 1 d . . .
C33 C 1.1569(8) 0.1455(5) 1.0459(4) 0.091(2) Uani 1 1 d . . .
C38 C 0.6049(7) 0.4677(4) 0.8554(4) 0.0769(19) Uani 1 1 d . . .
C10 C 0.5786(6) 1.1316(5) 0.9783(3) 0.0769(18) Uani 1 1 d . . .
H10 H 0.6103 1.1419 1.0268 0.092 Uiso 1 1 calc R . .
C25 C 0.5087(7) 0.6565(5) 0.3931(4) 0.0820(19) Uani 1 1 d . . .
N16 N 1.1247(7) 0.0113(5) 0.8680(4) 0.122(2) Uani 1 1 d . . .
C7 C 0.3202(7) 0.9709(5) 0.5294(3) 0.083(2) Uani 1 1 d . . .
H7 H 0.3013 0.9500 0.4805 0.100 Uiso 1 1 calc R . .
C37 C 0.6852(6) 0.5507(5) 1.0021(4) 0.0757(18) Uani 1 1 d . . .
C26 C 0.6247(7) 0.7215(6) 0.5413(4) 0.090(2) Uani 1 1 d . . .
S8 S 0.76044(17) 0.33862(12) 0.86291(8) 0.0676(4) Uani 1 1 d . . .
C27 C 0.8714(5) 0.2801(4) 0.4143(3) 0.0564(14) Uani 1 1 d . . .
C29 C 0.9031(6) 0.1982(5) 0.3725(3) 0.0627(16) Uani 1 1 d . . .
C36 C 0.6979(6) 0.4326(4) 0.9007(3) 0.0628(16) Uani 1 1 d . . .
N13 N 0.9244(5) 0.1298(4) 0.3407(3) 0.0842(16) Uani 1 1 d . . .
N17 N 0.6457(6) 0.6160(4) 1.0251(3) 0.109(2) Uani 1 1 d . . .
N12 N 0.6117(8) 0.7924(6) 0.5741(4) 0.132(3) Uani 1 1 d . . .
N18 N 0.5282(7) 0.4944(4) 0.8199(4) 0.118(2) Uani 1 1 d . . .
N11 N 0.4433(7) 0.6978(5) 0.3641(4) 0.123(2) Uani 1 1 d . . .
N15 N 1.2268(8) 0.1135(6) 1.0805(4) 0.150(3) Uani 1 1 d . . .
N1S N 0.0245(19) 0.4540(15) 0.7439(10) 0.133(7) Uani 0.617(12) 1 d PDU A 1
C1S C -0.060(2) 0.523(2) 0.7278(13) 0.190(13) Uani 0.617(12) 1 d PDU A 1
H1S1 H -0.1316 0.5128 0.7540 0.285 Uiso 0.617(12) 1 calc PR A 1
H1S2 H -0.0997 0.5068 0.6782 0.285 Uiso 0.617(12) 1 calc PR A 1
H1S3 H -0.0025 0.5951 0.7410 0.285 Uiso 0.617(12) 1 calc PR A 1
O1S O 0.1105(16) 0.4700(11) 0.7999(6) 0.181(7) Uani 0.617(12) 1 d PDU A 1
O2S O 0.0289(16) 0.3788(10) 0.6997(8) 0.201(7) Uani 0.617(12) 1 d PDU A 1
N1S' N -0.048(3) 0.4970(18) 0.7526(13) 0.126(10) Uani 0.383(12) 1 d PDU A 2
C1S' C 0.060(4) 0.449(2) 0.744(2) 0.152(15) Uani 0.383(12) 1 d PDU A 2
H1S4 H 0.0410 0.3853 0.7617 0.228 Uiso 0.383(12) 1 calc PR A 2
H1S5 H 0.1474 0.4967 0.7708 0.228 Uiso 0.383(12) 1 calc PR A 2
H1S6 H 0.0634 0.4348 0.6953 0.228 Uiso 0.383(12) 1 calc PR A 2
O1S' O -0.067(2) 0.5614(16) 0.7985(11) 0.183(10) Uani 0.383(12) 1 d PDU A 2
O2S' O -0.156(3) 0.462(3) 0.7105(16) 0.253(15) Uani 0.383(12) 1 d PDU A 2
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
S1 Ni1 S3 87.48(7) . . ?
S1 Ni1 S4 178.51(8) . . ?
S3 Ni1 S4 92.31(6) . . ?
S1 Ni1 S2 92.43(7) . . ?
S3 Ni1 S2 176.82(7) . . ?
S4 Ni1 S2 87.86(6) . . ?
S6 Ni2 S5 92.31(7) . . ?
S6 Ni2 S8 87.12(6) . . ?
S5 Ni2 S8 177.64(7) . . ?
S6 Ni2 S7 178.53(7) . . ?
S5 Ni2 S7 88.14(7) . . ?
S8 Ni2 S7 92.47(6) . . ?
N1 Fe1 N6 178.35(17) . . ?
N1 Fe1 N9 105.45(15) . . ?
N6 Fe1 N9 74.51(16) . . ?
N1 Fe1 N4 74.19(15) . . ?
N6 Fe1 N4 104.18(16) . . ?
N9 Fe1 N4 101.52(16) . . ?
N1 Fe1 N7 106.06(16) . . ?
N6 Fe1 N7 73.99(17) . . ?
N9 Fe1 N7 148.50(16) . . ?
N4 Fe1 N7 86.93(16) . . ?
N1 Fe1 N2 73.80(16) . . ?
N6 Fe1 N2 107.83(16) . . ?
N9 Fe1 N2 86.30(15) . . ?
N4 Fe1 N2 147.98(16) . . ?
N7 Fe1 N2 102.58(16) . . ?
C27 S3 Ni1 103.7(2) . . ?
C28 S4 Ni1 103.34(19) . . ?
C32 S6 Ni2 103.4(2) . . ?
C23 S1 Ni1 104.0(2) . . ?
C31 S5 Ni2 103.1(2) . . ?
C35 S7 Ni2 103.0(2) . . ?
C24 S2 Ni1 102.9(2) . . ?
C12 N6 C16 119.2(5) . . ?
C12 N6 Fe1 120.2(3) . . ?
C16 N6 Fe1 120.6(4) . . ?
C5 N1 C1 118.1(4) . . ?
C5 N1 Fe1 121.1(3) . . ?
C1 N1 Fe1 120.7(3) . . ?
C27 C28 C30 120.2(5) . . ?
C27 C28 S4 120.7(4) . . ?
C30 C28 S4 119.1(4) . . ?
C36 C35 C37 119.5(6) . . ?
C36 C35 S7 121.4(4) . . ?
C37 C35 S7 119.1(5) . . ?
C22 N9 N10 103.7(4) . . ?
C22 N9 Fe1 142.0(4) . . ?
N10 N9 Fe1 113.6(3) . . ?
C19 N7 N8 105.4(4) . . ?
C19 N7 Fe1 140.7(4) . . ?
N8 N7 Fe1 113.0(3) . . ?
C11 N4 N5 103.7(4) . . ?
C11 N4 Fe1 142.0(4) . . ?
N5 N4 Fe1 113.8(3) . . ?
N4 N5 C9 111.3(5) . . ?
N4 N5 C1 118.5(4) . . ?
C9 N5 C1 130.2(5) . . ?
C8 N2 N3 105.3(5) . . ?
C8 N2 Fe1 140.8(4) . . ?
N3 N2 Fe1 113.4(3) . . ?
C20 N10 N9 111.2(5) . . ?
C20 N10 C12 130.4(5) . . ?
N9 N10 C12 118.1(4) . . ?
C17 N8 N7 110.3(4) . . ?
C17 N8 C16 130.7(5) . . ?
N7 N8 C16 118.9(4) . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 N3 113.0(4) . . ?
C4 C5 N3 123.6(5) . . ?
N4 C11 C10 112.2(5) . . ?
C24 C23 C25 121.6(6) . . ?
C24 C23 S1 119.8(4) . . ?
C25 C23 S1 118.7(5) . . ?
N14 C30 C28 178.6(7) . . ?
C32 C31 C33 121.5(5) . . ?
C32 C31 S5 120.7(5) . . ?
C33 C31 S5 117.8(5) . . ?
N2 N3 C6 111.6(5) . . ?
N2 N3 C5 118.6(4) . . ?
C6 N3 C5 129.8(5) . . ?
C31 C32 C34 122.1(6) . . ?
C31 C32 S6 120.4(4) . . ?
C34 C32 S6 117.4(5) . . ?
C7 C6 N3 105.6(5) . . ?
N9 C22 C21 111.7(6) . . ?
N6 C16 C15 122.9(6) . . ?
N6 C16 N8 113.3(5) . . ?
C15 C16 N8 123.8(5) . . ?
N2 C8 C7 110.2(6) . . ?
C3 C2 C1 117.0(6) . . ?
C2 C3 C4 122.0(5) . . ?
N6 C12 C13 123.2(5) . . ?
N6 C12 N10 113.6(4) . . ?
C13 C12 N10 123.2(5) . . ?
C23 C24 C26 122.1(6) . . ?
C23 C24 S2 120.9(5) . . ?
C26 C24 S2 117.0(5) . . ?
C20 C21 C22 106.4(6) . . ?
C21 C20 N10 107.0(6) . . ?
C18 C17 N8 106.5(5) . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 N5 112.5(4) . . ?
C2 C1 N5 124.6(5) . . ?
C17 C18 C19 107.0(6) . . ?
C12 C13 C14 115.7(6) . . ?
C10 C9 N5 107.1(5) . . ?
C14 C15 C16 117.0(6) . . ?
C5 C4 C3 116.6(5) . . ?
C15 C14 C13 122.0(6) . . ?
N7 C19 C18 110.8(6) . . ?
N16 C34 C32 178.6(8) . . ?
N15 C33 C31 178.4(9) . . ?
N18 C38 C36 178.4(8) . . ?
C9 C10 C11 105.7(5) . . ?
N11 C25 C23 179.6(9) . . ?
C6 C7 C8 107.4(6) . . ?
N17 C37 C35 178.4(8) . . ?
N12 C26 C24 179.0(9) . . ?
C36 S8 Ni2 103.2(2) . . ?
C28 C27 C29 121.0(5) . . ?
C28 C27 S3 119.9(4) . . ?
C29 C27 S3 119.0(4) . . ?
N13 C29 C27 176.8(6) . . ?
C35 C36 C38 122.1(5) . . ?
C35 C36 S8 120.0(4) . . ?
C38 C36 S8 117.9(5) . . ?
O1S N1S O2S 111.3(17) . . ?
O1S N1S C1S 124.3(16) . . ?
O2S N1S C1S 124.0(18) . . ?
O2S' N1S' O1S' 104(3) . . ?
O2S' N1S' C1S' 119(3) . . ?
O1S' N1S' C1S' 137(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
Ni1 S1 2.1386(16) . ?
Ni1 S3 2.1380(17) . ?
Ni1 S4 2.1408(16) . ?
Ni1 S2 2.1422(17) . ?
Ni2 S6 2.1388(16) . ?
Ni2 S5 2.1448(17) . ?
Ni2 S8 2.1445(17) . ?
Ni2 S7 2.1445(16) . ?
Fe1 N1 2.085(4) . ?
Fe1 N6 2.098(4) . ?
Fe1 N9 2.153(4) . ?
Fe1 N4 2.160(4) . ?
Fe1 N7 2.171(4) . ?
Fe1 N2 2.186(4) . ?
S3 C27 1.711(5) . ?
S4 C28 1.712(5) . ?
S6 C32 1.716(6) . ?
S1 C23 1.712(6) . ?
S5 C31 1.717(6) . ?
S7 C35 1.706(6) . ?
S2 C24 1.725(6) . ?
N6 C12 1.317(6) . ?
N6 C16 1.318(6) . ?
N1 C5 1.330(6) . ?
N1 C1 1.344(6) . ?
C28 C27 1.359(7) . ?
C28 C30 1.432(7) . ?
C35 C36 1.350(7) . ?
C35 C37 1.438(8) . ?
N9 C22 1.323(6) . ?
N9 N10 1.372(5) . ?
N7 C19 1.316(6) . ?
N7 N8 1.369(5) . ?
N4 C11 1.329(6) . ?
N4 N5 1.364(5) . ?
N5 C9 1.356(6) . ?
N5 C1 1.394(6) . ?
N2 C8 1.328(6) . ?
N2 N3 1.357(5) . ?
N10 C20 1.348(7) . ?
N10 C12 1.401(6) . ?
N8 C17 1.362(6) . ?
N8 C16 1.384(6) . ?
C5 C4 1.378(7) . ?
C5 N3 1.396(6) . ?
C11 C10 1.378(7) . ?
C23 C24 1.355(8) . ?
C23 C25 1.428(8) . ?
C30 N14 1.128(6) . ?
C31 C32 1.344(7) . ?
C31 C33 1.429(8) . ?
N3 C6 1.363(6) . ?
C32 C34 1.433(8) . ?
C6 C7 1.354(8) . ?
C22 C21 1.377(8) . ?
C16 C15 1.380(7) . ?
C8 C7 1.386(8) . ?
C2 C3 1.369(8) . ?
C2 C1 1.376(7) . ?
C3 C4 1.376(8) . ?
C12 C13 1.386(7) . ?
C24 C26 1.422(8) . ?
C21 C20 1.338(8) . ?
C17 C18 1.346(8) . ?
C18 C19 1.380(8) . ?
C13 C14 1.388(8) . ?
C9 C10 1.345(8) . ?
C15 C14 1.357(8) . ?
C34 N16 1.134(7) . ?
C33 N15 1.133(8) . ?
C38 N18 1.145(7) . ?
C38 C36 1.433(8) . ?
C25 N11 1.133(7) . ?
C37 N17 1.145(7) . ?
C26 N12 1.132(8) . ?
S8 C36 1.718(6) . ?
C27 C29 1.429(7) . ?
C29 N13 1.139(7) . ?
N1S O1S 1.247(16) . ?
N1S O2S 1.256(15) . ?
N1S C1S 1.489(17) . ?
N1S' O2S' 1.210(19) . ?
N1S' O1S' 1.245(18) . ?
N1S' C1S' 1.462(19) . ?
