#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014719.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_7014719
loop_
_publ_author_name
'Nihei, Masayuki'
'Takahashi, Nobukazu'
'Nishikawa, Hiroyuki'
'Oshio, Hiroki'
_publ_section_title
;
 Spin-crossover behavior and electrical conduction property in iron(ii)
 complexes with tetrathiafulvalene moieties.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2154
_journal_page_last               2156
_journal_paper_doi               10.1039/c0dt01092h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C122 H62 B2 F8 Fe2 N38 Ni4 S32'
_chemical_formula_weight         3606.18
_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                89.772(2)
_cell_angle_beta                 83.344(2)
_cell_angle_gamma                74.195(2)
_cell_formula_units_Z            1
_cell_length_a                   13.828(2)
_cell_length_b                   15.156(2)
_cell_length_c                   18.255(3)
_cell_measurement_reflns_used    1023
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.77
_cell_volume                     3654.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_detector_area_resol_mean 8.366[pixels/mm]
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14934
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  510
_diffrn_standards_number         148
_exptl_absorpt_coefficient_mu    1.228
_exptl_absorpt_correction_T_max  0.9411
_exptl_absorpt_correction_T_min  0.7912
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1818
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         4.338
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         10226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0779
_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)+(0.1671P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2196
_refine_ls_wR_factor_ref         0.2463
_reflns_number_gt                6340
_reflns_number_total             10226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01092H.TXT
_cod_data_source_block           dc2ebf
_cod_original_cell_volume        3654.8(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014719
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 0.97548(11) 0.62227(9) 0.00989(8) 0.0912(5) Uani 1 1 d . . .
Ni2 Ni 0.38803(8) 0.91641(7) 0.89017(6) 0.0614(3) Uani 1 1 d . . .
Fe1 Fe 0.71820(8) 0.69551(7) 0.49954(5) 0.0474(3) Uani 1 1 d . . .
S1 S 0.93519(17) 0.86896(16) 0.02772(12) 0.0644(6) Uani 1 1 d . . .
S2 S 1.14780(17) 0.86376(17) -0.01153(13) 0.0726(7) Uani 1 1 d . . .
S3 S 0.8868(2) 0.9508(2) -0.13224(15) 0.0872(8) Uani 1 1 d . . .
S4 S 1.0988(2) 0.94706(19) -0.16939(14) 0.0852(8) Uani 1 1 d . . .
S5 S 0.6280(2) 0.55653(16) 0.99575(12) 0.0728(7) Uani 1 1 d . . .
S6 S 0.6338(2) 0.37065(15) 1.04219(12) 0.0688(6) Uani 1 1 d . . .
S7 S 0.5561(2) 0.63011(19) 1.16489(17) 0.0946(9) Uani 1 1 d . . .
S8 S 0.5912(2) 0.44134(19) 1.21201(13) 0.0793(7) Uani 1 1 d . . .
S9 S 0.8434(2) 0.6120(2) 0.08465(15) 0.0861(8) Uani 1 1 d . . .
S10 S 1.0777(2) 0.5705(2) 0.09408(18) 0.0965(9) Uani 1 1 d . . .
S11 S 0.8736(2) 0.66827(19) -0.07179(15) 0.0868(8) Uani 1 1 d . . .
S12 S 1.1064(2) 0.6297(2) -0.05916(19) 0.1003(10) Uani 1 1 d . . .
S13 S 0.3748(3) 0.99192(17) 0.79113(14) 0.0903(9) Uani 1 1 d . . .
S14 S 0.4106(2) 0.78956(15) 0.83085(12) 0.0711(7) Uani 1 1 d . . .
S15 S 0.35185(19) 1.04563(16) 0.94873(14) 0.0759(7) Uani 1 1 d . . .
S16 S 0.4175(2) 0.84108(17) 0.98889(13) 0.0778(7) Uani 1 1 d . . .
F1 F 0.7409(6) 0.2558(5) 0.7960(3) 0.128(2) Uani 1 1 d . A .
F2 F 0.8676(18) 0.231(4) 0.7018(10) 0.132(14) Uani 0.55(6) 1 d P A 1
F3 F 0.7538(18) 0.162(2) 0.6979(15) 0.110(7) Uani 0.55(6) 1 d P A 1
F4 F 0.684(2) 0.3113(18) 0.6939(19) 0.112(9) Uani 0.55(6) 1 d P A 1
F2' F 0.831(3) 0.306(5) 0.715(3) 0.180(18) Uani 0.45(6) 1 d P A 2
F3' F 0.807(7) 0.171(3) 0.707(2) 0.19(3) Uani 0.45(6) 1 d P A 2
F4' F 0.721(3) 0.291(3) 0.679(2) 0.156(15) Uani 0.45(6) 1 d P A 2
N1 N 0.7731(5) 0.7297(4) 0.3969(3) 0.0475(15) Uani 1 1 d . . .
N2 N 0.8778(5) 0.6559(4) 0.4986(3) 0.0554(16) Uani 1 1 d . . .
N3 N 0.9287(5) 0.6717(4) 0.4350(3) 0.0555(16) Uani 1 1 d . . .
N4 N 0.5880(5) 0.7493(5) 0.4443(3) 0.0597(17) Uani 1 1 d . . .
N5 N 0.6088(5) 0.7801(4) 0.3776(3) 0.0511(16) Uani 1 1 d . . .
N6 N 0.6874(5) 0.6599(4) 0.6055(3) 0.0537(16) Uani 1 1 d . . .
N7 N 0.7036(5) 0.5589(4) 0.4899(3) 0.0580(17) Uani 1 1 d . . .
N8 N 0.6913(5) 0.5189(4) 0.5566(3) 0.0523(16) Uani 1 1 d . . .
N9 N 0.6956(6) 0.8194(5) 0.5636(4) 0.0665(19) Uani 1 1 d . . .
N10 N 0.6833(6) 0.8052(4) 0.6371(4) 0.0630(18) Uani 1 1 d . . .
N11 N 0.7763(9) 0.5543(8) 0.2778(6) 0.112(3) Uani 1 1 d . . .
N12 N 1.0726(9) 0.4977(8) 0.2872(7) 0.131(4) Uani 1 1 d . . .
N13 N 0.8802(8) 0.7521(7) -0.2658(6) 0.108(3) Uani 1 1 d . . .
N14 N 1.1772(10) 0.7092(10) -0.2441(9) 0.166(6) Uani 1 1 d . . .
N15 N 0.3816(11) 0.9643(9) 0.5899(6) 0.162(5) Uani 1 1 d . . .
N16 N 0.4361(7) 0.6953(6) 0.6414(4) 0.090(3) Uani 1 1 d . . .
N17 N 0.3400(8) 1.1443(8) 1.1353(5) 0.120(4) Uani 1 1 d . . .
N18 N 0.4342(12) 0.8769(9) 1.1842(6) 0.167(6) Uani 1 1 d . . .
C1 C 0.7107(6) 0.7676(5) 0.3490(4) 0.0503(19) Uani 1 1 d . . .
C2 C 0.7435(6) 0.7904(5) 0.2801(4) 0.0525(19) Uani 1 1 d . . .
H2 H 0.6976 0.8148 0.2470 0.063 Uiso 1 1 calc R . .
C3 C 0.8469(6) 0.7766(5) 0.2601(4) 0.0519(19) Uani 1 1 d . . .
C4 C 0.9129(6) 0.7343(5) 0.3102(4) 0.0530(19) Uani 1 1 d . . .
H4 H 0.9827 0.7204 0.2980 0.064 Uiso 1 1 calc R . .
C5 C 0.8718(6) 0.7140(5) 0.3776(4) 0.0491(18) Uani 1 1 d . . .
C6 C 1.0294(6) 0.6479(6) 0.4395(5) 0.070(2) Uani 1 1 d . . .
H6 H 1.0794 0.6540 0.4027 0.084 Uiso 1 1 calc R . .
C7 C 1.0445(7) 0.6143(7) 0.5058(5) 0.076(3) Uani 1 1 d . . .
H7 H 1.1064 0.5914 0.5238 0.092 Uiso 1 1 calc R . .
C8 C 0.9490(8) 0.6205(6) 0.5429(5) 0.072(3) Uani 1 1 d . . .
H8 H 0.9364 0.6027 0.5911 0.086 Uiso 1 1 calc R . .
C9 C 0.5223(7) 0.8158(6) 0.3467(5) 0.064(2) Uani 1 1 d . . .
H9 H 0.5175 0.8413 0.3004 0.077 Uiso 1 1 calc R . .
C10 C 0.4462(7) 0.8074(6) 0.3945(5) 0.072(2) Uani 1 1 d . . .
H10 H 0.3779 0.8255 0.3884 0.086 Uiso 1 1 calc R . .
C11 C 0.4884(7) 0.7664(7) 0.4559(5) 0.076(3) Uani 1 1 d . . .
H11 H 0.4521 0.7531 0.4987 0.091 Uiso 1 1 calc R . .
C12 C 0.8859(7) 0.8028(5) 0.1876(4) 0.058(2) Uani 1 1 d . . .
H12 H 0.8385 0.8239 0.1548 0.069 Uiso 1 1 calc R . .
C13 C 0.9774(7) 0.8000(6) 0.1642(4) 0.060(2) Uani 1 1 d . . .
H13 H 1.0243 0.7773 0.1970 0.073 Uiso 1 1 calc R . .
C14 C 1.0183(6) 0.8272(5) 0.0939(4) 0.057(2) Uani 1 1 d . . .
C15 C 1.1124(7) 0.8253(6) 0.0729(5) 0.069(2) Uani 1 1 d . . .
H15 H 1.1611 0.8026 0.1044 0.083 Uiso 1 1 calc R . .
C16 C 1.0286(6) 0.8906(6) -0.0371(5) 0.063(2) Uani 1 1 d . . .
C17 C 1.0066(7) 0.9247(5) -0.1055(4) 0.063(2) Uani 1 1 d . . .
C18 C 0.9239(13) 0.9960(8) -0.2153(6) 0.114(5) Uani 1 1 d . . .
H18 H 0.8769 1.0199 -0.2478 0.137 Uiso 1 1 calc R . .
C19 C 1.0208(12) 0.9958(8) -0.2319(6) 0.106(4) Uani 1 1 d . . .
H19 H 1.0437 1.0208 -0.2749 0.127 Uiso 1 1 calc R . .
C20 C 0.6792(6) 0.7165(5) 0.6620(4) 0.0533(19) Uani 1 1 d . . .
C21 C 0.6711(6) 0.6933(5) 0.7332(4) 0.0528(19) Uani 1 1 d . . .
H21 H 0.6670 0.7361 0.7706 0.063 Uiso 1 1 calc R . .
C22 C 0.6691(6) 0.6050(5) 0.7496(4) 0.056(2) Uani 1 1 d . . .
C23 C 0.6777(6) 0.5413(5) 0.6913(4) 0.056(2) Uani 1 1 d . . .
H23 H 0.6783 0.4807 0.7004 0.067 Uiso 1 1 calc R . .
C24 C 0.6850(6) 0.5727(5) 0.6203(4) 0.0524(19) Uani 1 1 d . . .
C25 C 0.6788(7) 0.4361(6) 0.5483(5) 0.070(2) Uani 1 1 d . . .
H25 H 0.6692 0.3970 0.5862 0.084 Uiso 1 1 calc R . .
C26 C 0.6824(8) 0.4179(7) 0.4762(6) 0.085(3) Uani 1 1 d . . .
H26 H 0.6774 0.3645 0.4539 0.102 Uiso 1 1 calc R . .
C27 C 0.6951(8) 0.4961(7) 0.4422(5) 0.080(3) Uani 1 1 d . . .
H27 H 0.6976 0.5040 0.3916 0.096 Uiso 1 1 calc R . .
C28 C 0.6935(9) 0.9060(7) 0.5587(6) 0.089(3) Uani 1 1 d . . .
H28 H 0.7006 0.9357 0.5145 0.107 Uiso 1 1 calc R . .
C29 C 0.6792(10) 0.9479(6) 0.6288(6) 0.103(4) Uani 1 1 d . . .
H29 H 0.6750 1.0089 0.6396 0.124 Uiso 1 1 calc R . .
C30 C 0.6729(8) 0.8846(6) 0.6756(6) 0.081(3) Uani 1 1 d . . .
H30 H 0.6629 0.8921 0.7267 0.097 Uiso 1 1 calc R . .
C31 C 0.6586(7) 0.5785(6) 0.8263(4) 0.063(2) Uani 1 1 d . . .
H31 H 0.6475 0.6250 0.8620 0.076 Uiso 1 1 calc R . .
C32 C 0.6632(6) 0.4959(6) 0.8502(4) 0.063(2) Uani 1 1 d . . .
H32 H 0.6772 0.4487 0.8149 0.076 Uiso 1 1 calc R . .
C33 C 0.6484(7) 0.4720(6) 0.9264(4) 0.062(2) Uani 1 1 d . . .
C34 C 0.6520(7) 0.3869(6) 0.9504(5) 0.067(2) Uani 1 1 d . . .
H34 H 0.6644 0.3378 0.9170 0.081 Uiso 1 1 calc R . .
C35 C 0.6156(6) 0.4859(5) 1.0671(4) 0.060(2) Uani 1 1 d . . .
C36 C 0.5909(6) 0.5155(6) 1.1398(5) 0.064(2) Uani 1 1 d . . .
C37 C 0.5243(9) 0.6116(9) 1.2561(6) 0.100(4) Uani 1 1 d . . .
H37 H 0.4963 0.6602 1.2899 0.120 Uiso 1 1 calc R . .
C38 C 0.5411(8) 0.5258(9) 1.2767(6) 0.091(3) Uani 1 1 d . . .
H38 H 0.5256 0.5121 1.3256 0.110 Uiso 1 1 calc R . .
C39 C 0.9011(10) 0.5740(7) 0.1614(7) 0.098(3) Uani 1 1 d . . .
C40 C 0.9994(9) 0.5560(7) 0.1647(6) 0.089(3) Uani 1 1 d . . .
C41 C 0.8238(10) 0.5591(8) 0.2266(7) 0.094(3) Uani 1 1 d . . .
C42 C 1.0418(9) 0.5198(8) 0.2334(8) 0.102(4) Uani 1 1 d . . .
C43 C 0.9544(8) 0.6901(7) -0.1448(6) 0.089(3) Uani 1 1 d . . .
C44 C 1.0563(9) 0.6748(7) -0.1389(7) 0.096(3) Uani 1 1 d . . .
C45 C 0.9115(9) 0.7226(9) -0.2130(8) 0.100(4) Uani 1 1 d . . .
C46 C 1.1253(10) 0.6939(10) -0.1996(9) 0.115(4) Uani 1 1 d . . .
C47 C 0.3887(7) 0.9108(7) 0.7242(5) 0.072(3) Uani 1 1 d . . .
C48 C 0.4048(7) 0.8224(7) 0.7409(4) 0.065(2) Uani 1 1 d . . .
C49 C 0.3851(10) 0.9391(8) 0.6472(6) 0.101(4) Uani 1 1 d . . .
C50 C 0.4216(7) 0.7516(6) 0.6856(5) 0.068(2) Uani 1 1 d . . .
C51 C 0.3702(7) 1.0137(8) 1.0370(5) 0.072(3) Uani 1 1 d . . .
C52 C 0.3985(7) 0.9251(8) 1.0554(5) 0.076(3) Uani 1 1 d . . .
C53 C 0.3538(7) 1.0867(8) 1.0920(6) 0.088(3) Uani 1 1 d . . .
C54 C 0.4157(11) 0.9005(9) 1.1278(6) 0.112(4) Uani 1 1 d . . .
B1 B 0.7688(11) 0.2498(11) 0.7238(7) 0.079(3) Uani 1 1 d . . .
N1S N 1.1016(12) 0.0812(8) 0.5985(7) 0.144(5) Uani 1 1 d . . .
C1S C 0.8784(14) 0.1253(10) 0.5222(8) 0.125(5) Uani 1 1 d . . .
H1S H 0.8556 0.1107 0.5695 0.150 Uiso 1 1 calc R . .
C2S C 0.8160(12) 0.1465(11) 0.4722(10) 0.134(5) Uani 1 1 d . . .
H2S H 0.7491 0.1452 0.4839 0.160 Uiso 1 1 calc R . .
C3S C 0.8469(15) 0.1699(11) 0.4041(10) 0.146(6) Uani 1 1 d . . .
H3S H 0.8009 0.1845 0.3695 0.175 Uiso 1 1 calc R . .
C4S C 0.9470(14) 0.1728(10) 0.3841(9) 0.132(5) Uani 1 1 d . . .
H4S H 0.9678 0.1930 0.3383 0.159 Uiso 1 1 calc R . .
C5S C 1.0128(11) 0.1441(9) 0.4360(8) 0.111(4) Uani 1 1 d . . .
H5S H 1.0815 0.1380 0.4239 0.133 Uiso 1 1 calc R . .
C6S C 0.9772(12) 0.1248(7) 0.5047(7) 0.093(3) Uani 1 1 d . . .
C7S C 1.0460(15) 0.0991(9) 0.5547(8) 0.122(5) 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
S12 Ni1 S11 95.08(13) . . ?
S12 Ni1 S9 177.81(14) . . ?
S11 Ni1 S9 87.09(12) . . ?
S12 Ni1 S10 86.17(13) . . ?
S11 Ni1 S10 177.85(13) . . ?
S9 Ni1 S10 91.65(12) . . ?
S13 Ni2 S14 91.76(10) . . ?
S13 Ni2 S15 87.25(10) . . ?
S14 Ni2 S15 175.08(11) . . ?
S13 Ni2 S16 174.00(13) . . ?
S14 Ni2 S16 89.19(9) . . ?
S15 Ni2 S16 92.30(10) . . ?
N6 Fe1 N1 170.5(2) . . ?
N6 Fe1 N2 95.5(2) . . ?
N1 Fe1 N2 75.3(2) . . ?
N6 Fe1 N4 114.5(3) . . ?
N1 Fe1 N4 74.7(2) . . ?
N2 Fe1 N4 150.0(2) . . ?
N6 Fe1 N7 75.6(2) . . ?
N1 Fe1 N7 107.3(2) . . ?
N2 Fe1 N7 95.8(3) . . ?
N4 Fe1 N7 91.4(3) . . ?
N6 Fe1 N9 75.5(3) . . ?
N1 Fe1 N9 102.4(2) . . ?
N2 Fe1 N9 94.5(3) . . ?
N4 Fe1 N9 93.6(3) . . ?
N7 Fe1 N9 150.1(3) . . ?
C16 S1 C14 94.6(4) . . ?
C16 S2 C15 94.1(4) . . ?
C17 S3 C18 93.2(6) . . ?
C19 S4 C17 96.7(6) . . ?
C35 S5 C33 95.4(4) . . ?
C34 S6 C35 94.7(4) . . ?
C37 S7 C36 94.1(5) . . ?
C38 S8 C36 94.4(5) . . ?
C39 S9 Ni1 99.5(5) . . ?
C40 S10 Ni1 102.5(4) . . ?
C43 S11 Ni1 101.6(4) . . ?
C44 S12 Ni1 102.0(4) . . ?
C47 S13 Ni2 104.0(3) . . ?
C48 S14 Ni2 103.2(3) . . ?
C51 S15 Ni2 102.6(4) . . ?
C52 S16 Ni2 103.5(4) . . ?
C1 N1 C5 118.7(6) . . ?
C1 N1 Fe1 120.6(5) . . ?
C5 N1 Fe1 120.7(5) . . ?
N3 N2 C8 105.3(7) . . ?
N3 N2 Fe1 114.1(4) . . ?
C8 N2 Fe1 140.5(6) . . ?
N2 N3 C6 110.7(6) . . ?
N2 N3 C5 118.1(6) . . ?
C6 N3 C5 131.1(7) . . ?
C11 N4 N5 106.1(6) . . ?
C11 N4 Fe1 140.1(6) . . ?
N5 N4 Fe1 113.7(5) . . ?
N4 N5 C9 110.5(7) . . ?
N4 N5 C1 118.7(6) . . ?
C9 N5 C1 130.7(7) . . ?
C20 N6 C24 117.6(6) . . ?
C20 N6 Fe1 122.1(5) . . ?
C24 N6 Fe1 119.9(5) . . ?
C27 N7 N8 102.7(7) . . ?
C27 N7 Fe1 143.6(6) . . ?
N8 N7 Fe1 113.5(4) . . ?
C25 N8 N7 111.5(6) . . ?
C25 N8 C24 131.1(7) . . ?
N7 N8 C24 117.1(6) . . ?
C28 N9 N10 104.7(7) . . ?
C28 N9 Fe1 143.2(7) . . ?
N10 N9 Fe1 112.0(5) . . ?
N9 N10 C30 110.0(7) . . ?
N9 N10 C20 119.2(6) . . ?
C30 N10 C20 130.8(7) . . ?
N1 C1 C2 122.7(7) . . ?
N1 C1 N5 112.0(7) . . ?
C2 C1 N5 125.3(7) . . ?
C1 C2 C3 119.0(7) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.1(7) . . ?
C2 C3 C12 121.1(7) . . ?
C4 C3 C12 120.7(7) . . ?
C5 C4 C3 117.9(7) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 123.4(7) . . ?
N1 C5 N3 111.8(7) . . ?
C4 C5 N3 124.8(7) . . ?
C7 C6 N3 108.0(8) . . ?
C7 C6 H6 126.0 . . ?
N3 C6 H6 126.0 . . ?
C6 C7 C8 106.2(8) . . ?
C6 C7 H7 126.9 . . ?
C8 C7 H7 126.9 . . ?
N2 C8 C7 109.7(8) . . ?
N2 C8 H8 125.1 . . ?
C7 C8 H8 125.1 . . ?
C10 C9 N5 107.3(7) . . ?
C10 C9 H9 126.3 . . ?
N5 C9 H9 126.3 . . ?
C9 C10 C11 106.5(8) . . ?
C9 C10 H10 126.7 . . ?
C11 C10 H10 126.7 . . ?
N4 C11 C10 109.6(8) . . ?
N4 C11 H11 125.2 . . ?
C10 C11 H11 125.2 . . ?
C13 C12 C3 127.5(8) . . ?
C13 C12 H12 116.2 . . ?
C3 C12 H12 116.2 . . ?
C12 C13 C14 129.2(8) . . ?
C12 C13 H13 115.4 . . ?
C14 C13 H13 115.4 . . ?
C15 C14 C13 127.1(8) . . ?
C15 C14 S1 114.4(7) . . ?
C13 C14 S1 118.5(6) . . ?
C14 C15 S2 121.2(7) . . ?
C14 C15 H15 119.4 . . ?
S2 C15 H15 119.4 . . ?
C17 C16 S2 122.8(7) . . ?
C17 C16 S1 121.4(7) . . ?
S2 C16 S1 115.7(5) . . ?
C16 C17 S3 123.2(6) . . ?
C16 C17 S4 121.4(7) . . ?
S3 C17 S4 115.3(5) . . ?
C19 C18 S3 119.3(10) . . ?
C19 C18 H18 120.3 . . ?
S3 C18 H18 120.3 . . ?
C18 C19 S4 115.4(9) . . ?
C18 C19 H19 122.3 . . ?
S4 C19 H19 122.3 . . ?
N6 C20 C21 124.7(7) . . ?
N6 C20 N10 110.7(7) . . ?
C21 C20 N10 124.6(7) . . ?
C20 C21 C22 118.7(7) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C21 C22 C23 119.1(7) . . ?
C21 C22 C31 119.8(7) . . ?
C23 C22 C31 121.0(7) . . ?
C24 C23 C22 117.2(7) . . ?
C24 C23 H23 121.4 . . ?
C22 C23 H23 121.4 . . ?
N6 C24 C23 122.5(7) . . ?
N6 C24 N8 113.2(6) . . ?
C23 C24 N8 124.3(7) . . ?
N8 C25 C26 108.5(8) . . ?
N8 C25 H25 125.7 . . ?
C26 C25 H25 125.7 . . ?
C25 C26 C27 104.7(8) . . ?
C25 C26 H26 127.7 . . ?
C27 C26 H26 127.7 . . ?
N7 C27 C26 112.5(8) . . ?
N7 C27 H27 123.7 . . ?
C26 C27 H27 123.7 . . ?
N9 C28 C29 110.9(9) . . ?
N9 C28 H28 124.5 . . ?
C29 C28 H28 124.5 . . ?
C30 C29 C28 106.0(9) . . ?
C30 C29 H29 127.0 . . ?
C28 C29 H29 127.0 . . ?
C29 C30 N10 108.3(9) . . ?
C29 C30 H30 125.8 . . ?
N10 C30 H30 125.8 . . ?
C32 C31 C22 126.7(8) . . ?
C32 C31 H31 116.7 . . ?
C22 C31 H31 116.7 . . ?
C31 C32 C33 125.7(8) . . ?
C31 C32 H32 117.1 . . ?
C33 C32 H32 117.1 . . ?
C34 C33 C32 125.3(8) . . ?
C34 C33 S5 115.2(6) . . ?
C32 C33 S5 119.5(6) . . ?
C33 C34 S6 119.1(7) . . ?
C33 C34 H34 120.4 . . ?
S6 C34 H34 120.4 . . ?
C36 C35 S5 123.7(6) . . ?
C36 C35 S6 120.8(6) . . ?
S5 C35 S6 115.4(5) . . ?
C35 C36 S7 121.9(7) . . ?
C35 C36 S8 122.9(7) . . ?
S7 C36 S8 115.2(5) . . ?
C38 C37 S7 117.4(9) . . ?
C38 C37 H37 121.3 . . ?
S7 C37 H37 121.3 . . ?
C37 C38 S8 118.4(9) . . ?
C37 C38 H38 120.8 . . ?
S8 C38 H38 120.8 . . ?
C40 C39 C41 123.7(11) . . ?
C40 C39 S9 124.4(11) . . ?
C41 C39 S9 111.8(9) . . ?
C39 C40 C42 119.8(12) . . ?
C39 C40 S10 121.9(10) . . ?
C42 C40 S10 118.3(9) . . ?
N11 C41 C39 170.5(13) . . ?
N12 C42 C40 175.8(14) . . ?
C44 C43 C45 121.7(11) . . ?
C44 C43 S11 120.4(9) . . ?
C45 C43 S11 117.8(8) . . ?
C43 C44 C46 121.2(12) . . ?
C43 C44 S12 120.7(10) . . ?
C46 C44 S12 118.1(10) . . ?
N13 C45 C43 176.1(14) . . ?
N14 C46 C44 179(2) . . ?
C48 C47 C49 120.5(8) . . ?
C48 C47 S13 120.6(7) . . ?
C49 C47 S13 118.8(7) . . ?
C47 C48 C50 122.2(8) . . ?
C47 C48 S14 120.3(7) . . ?
C50 C48 S14 117.4(7) . . ?
N15 C49 C47 177.0(13) . . ?
N16 C50 C48 179.1(11) . . ?
C52 C51 C53 120.9(9) . . ?
C52 C51 S15 122.1(7) . . ?
C53 C51 S15 116.9(9) . . ?
C51 C52 C54 121.1(10) . . ?
C51 C52 S16 119.5(7) . . ?
C54 C52 S16 119.4(9) . . ?
N17 C53 C51 179.5(11) . . ?
N18 C54 C52 176.0(18) . . ?
F4' B1 F3' 114(3) . . ?
F4' B1 F1 125(3) . . ?
F3' B1 F1 108(2) . . ?
F4' B1 F2 111(3) . . ?
F3' B1 F2 67(3) . . ?
F1 B1 F2 116.8(13) . . ?
F4' B1 F2' 89(3) . . ?
F3' B1 F2' 116(3) . . ?
F1 B1 F2' 103(3) . . ?
F2 B1 F2' 49.2(17) . . ?
F4' B1 F4 22(2) . . ?
F3' B1 F4 127(4) . . ?
F1 B1 F4 103.9(19) . . ?
F2 B1 F4 130(3) . . ?
F2' B1 F4 96(3) . . ?
F4' B1 F3 92(2) . . ?
F3' B1 F3 33(5) . . ?
F1 B1 F3 106.0(16) . . ?
F2 B1 F3 97(2) . . ?
F2' B1 F3 144(3) . . ?
F4 B1 F3 97.8(15) . . ?
C2S C1S C6S 119.6(15) . . ?
C2S C1S H1S 120.2 . . ?
C6S C1S H1S 120.2 . . ?
C1S C2S C3S 121.2(17) . . ?
C1S C2S H2S 119.4 . . ?
C3S C2S H2S 119.4 . . ?
C2S C3S C4S 121.3(17) . . ?
C2S C3S H3S 119.3 . . ?
C4S C3S H3S 119.3 . . ?
C5S C4S C3S 116.3(15) . . ?
C5S C4S H4S 121.9 . . ?
C3S C4S H4S 121.9 . . ?
C6S C5S C4S 119.9(14) . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 121.4(14) . . ?
C5S C6S C7S 117.2(15) . . ?
C1S C6S C7S 121.3(15) . . ?
N1S C7S C6S 176.9(16) . . ?
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 S12 2.112(3) . ?
Ni1 S11 2.153(3) . ?
Ni1 S9 2.191(3) . ?
Ni1 S10 2.206(3) . ?
Ni2 S13 2.135(3) . ?
Ni2 S14 2.139(2) . ?
Ni2 S15 2.142(3) . ?
Ni2 S16 2.149(3) . ?
Fe1 N6 2.035(6) . ?
Fe1 N1 2.057(6) . ?
Fe1 N2 2.121(6) . ?
Fe1 N4 2.131(6) . ?
Fe1 N7 2.144(6) . ?
Fe1 N9 2.145(7) . ?
S1 C16 1.746(9) . ?
S1 C14 1.761(8) . ?
S2 C16 1.707(9) . ?
S2 C15 1.712(9) . ?
S3 C17 1.723(9) . ?
S3 C18 1.741(13) . ?
S4 C19 1.690(13) . ?
S4 C17 1.729(8) . ?
S5 C35 1.706(8) . ?
S5 C33 1.749(8) . ?
S6 C34 1.692(8) . ?
S6 C35 1.749(8) . ?
S7 C37 1.715(11) . ?
S7 C36 1.720(9) . ?
S8 C38 1.688(11) . ?
S8 C36 1.728(9) . ?
S9 C39 1.713(12) . ?
S10 C40 1.639(12) . ?
S11 C43 1.728(12) . ?
S12 C44 1.742(12) . ?
S13 C47 1.694(9) . ?
S14 C48 1.719(8) . ?
S15 C51 1.707(10) . ?
S16 C52 1.709(10) . ?
F1 B1 1.326(14) . ?
F2 B1 1.33(2) . ?
F3 B1 1.49(3) . ?
F4 B1 1.44(3) . ?
F2' B1 1.37(4) . ?
F3' B1 1.19(4) . ?
F4' B1 1.17(4) . ?
N1 C1 1.319(9) . ?
N1 C5 1.325(9) . ?
N2 N3 1.342(9) . ?
N2 C8 1.344(10) . ?
N3 C6 1.352(10) . ?
N3 C5 1.428(9) . ?
N4 C11 1.322(11) . ?
N4 N5 1.330(8) . ?
N5 C9 1.357(10) . ?
N5 C1 1.407(10) . ?
N6 C20 1.319(9) . ?
N6 C24 1.356(9) . ?
N7 C27 1.330(11) . ?
N7 N8 1.371(8) . ?
N8 C25 1.324(10) . ?
N8 C24 1.404(9) . ?
N9 C28 1.308(11) . ?
N9 N10 1.358(9) . ?
N10 C30 1.360(11) . ?
N10 C20 1.432(10) . ?
N11 C41 1.093(14) . ?
N12 C42 1.128(14) . ?
N13 C45 1.141(14) . ?
N14 C46 1.086(16) . ?
N15 C49 1.113(12) . ?
N16 C50 1.136(11) . ?
N17 C53 1.142(12) . ?
N18 C54 1.122(13) . ?
C1 C2 1.363(10) . ?
C2 C3 1.391(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(10) . ?
C3 C12 1.466(11) . ?
C4 C5 1.365(10) . ?
C4 H4 0.9300 . ?
C6 C7 1.327(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(13) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.320(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(12) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.277(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.447(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.306(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(11) . ?
C18 C19 1.339(17) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.344(10) . ?
C21 C22 1.377(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.412(11) . ?
C22 C31 1.457(11) . ?
C23 C24 1.382(10) . ?
C23 H23 0.9300 . ?
C25 C26 1.339(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(13) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.400(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.297(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.312(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.441(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.351(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(11) . ?
C37 C38 1.318(15) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.319(14) . ?
C39 C41 1.563(18) . ?
C40 C42 1.486(16) . ?
C43 C44 1.382(14) . ?
C43 C45 1.467(16) . ?
C44 C46 1.458(18) . ?
C47 C48 1.337(12) . ?
C47 C49 1.471(13) . ?
C48 C50 1.429(12) . ?
C51 C52 1.346(13) . ?
C51 C53 1.450(14) . ?
C52 C54 1.401(13) . ?
N1S C7S 1.154(17) . ?
C1S C2S 1.309(18) . ?
C1S C6S 1.365(18) . ?
C1S H1S 0.9300 . ?
C2S C3S 1.35(2) . ?
C2S H2S 0.9300 . ?
C3S C4S 1.40(2) . ?
C3S H3S 0.9300 . ?
C4S C5S 1.378(18) . ?
C4S H4S 0.9300 . ?
C5S C6S 1.354(15) . ?
C5S H5S 0.9300 . ?
C6S C7S 1.373(18) . ?
