#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:14 +0100 (vie 25 de mar de 2016) $
#$Revision: 180091 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/37/7053798.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7053798
loop_
_publ_author_name
'Faulmann, Christophe'
'Szilágyi, Petra Á.'
'Jacob, Kane'
'Chahine, Joe'
'Valade, Lydie'
_publ_section_title
;
 Polymorphism and its effects on the magnetic behaviour of the
 [Fe(sal2-trien)][Ni(dmit)2] spin-crossover complex
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1268
_journal_paper_doi               10.1039/b901779h
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C20 H24 Fe N4 O2, C6 Ni S10'
_chemical_formula_sum            'C26 H24 Fe N4 Ni O2 S10'
_chemical_formula_weight         859.65
_chemical_name_systematic
;
delta-(N,N'-3,6-diazaoctane-1,8-diylbis(salicylidenealdiminato))-iron(iii)
bis(2-thioxo-1,3-dithiole-4,5-dithiolato)-nickel
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.386(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   44.9352(18)
_cell_length_b                   13.5827(5)
_cell_length_c                   22.5430(10)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      2.29
_cell_volume                     13327.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997); Diamond 3.1 (Brandenburg, 2008);
Cameron (Watkin, 1996)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir97 (Altomare, 1999)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'Bruker Apex2'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            92000
_diffrn_reflns_theta_full        31.28
_diffrn_reflns_theta_max         31.28
_diffrn_reflns_theta_min         0.94
_diffrn_standards_decay_%        negligible
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, acta cryst. (1995), a51, 33-38'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.290
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         21408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0577P)²+30.9890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1323
_reflns_number_gt                14482
_reflns_number_total             21408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901779hsup1.cif
_cod_data_source_block           m-1'_180
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7053798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Fe1 Fe 0.627738(9) 0.24191(3) 0.653519(18) 0.03359(9) Uani 1 1 d .
O1 O 0.64908(5) 0.18891(19) 0.72959(10) 0.0489(6) Uani 1 1 d .
O2 O 0.61946(5) 0.12642(16) 0.60701(12) 0.0453(5) Uani 1 1 d .
N1 N 0.58790(5) 0.23356(18) 0.67719(11) 0.0346(5) Uani 1 1 d .
N2 N 0.60060(6) 0.31675(19) 0.58090(11) 0.0415(6) Uani 1 1 d .
H2N H 0.6079 0.3028 0.5467 0.050 Uiso 1 1 calc R
N3 N 0.63785(8) 0.3810(2) 0.68636(13) 0.0556(8) Uani 1 1 d .
H3N H 0.6350 0.3792 0.7258 0.067 Uiso 1 1 calc R
N4 N 0.66828(7) 0.2538(2) 0.63330(13) 0.0519(7) Uani 1 1 d .
C1 C 0.63938(7) 0.1703(2) 0.77880(14) 0.0386(6) Uani 1 1 d .
C2 C 0.66111(8) 0.1405(3) 0.83237(16) 0.0507(8) Uani 1 1 d .
H2 H 0.6822 0.1366 0.8322 0.061 Uiso 1 1 calc R
C3 C 0.65231(9) 0.1172(3) 0.88468(17) 0.0571(9) Uani 1 1 d .
H3 H 0.6674 0.0972 0.9202 0.068 Uiso 1 1 calc R
C4 C 0.62176(10) 0.1223(3) 0.88642(16) 0.0598(10) Uani 1 1 d .
H4 H 0.6158 0.1053 0.9227 0.072 Uiso 1 1 calc R
C5 C 0.60014(8) 0.1522(3) 0.83538(15) 0.0476(7) Uani 1 1 d .
H5 H 0.5792 0.1561 0.8368 0.057 Uiso 1 1 calc R
C6 C 0.60823(7) 0.1772(2) 0.78112(13) 0.0366(6) Uani 1 1 d .
C7 C 0.58411(6) 0.2073(2) 0.72932(13) 0.0354(6) Uani 1 1 d .
H7 H 0.5637 0.2076 0.7343 0.042 Uiso 1 1 calc R
C8 C 0.56047(7) 0.2633(3) 0.62958(15) 0.0453(7) Uani 1 1 d .
H8A H 0.5527 0.3273 0.6404 0.054 Uiso 1 1 calc R
H8B H 0.5440 0.2136 0.6261 0.054 Uiso 1 1 calc R
C9 C 0.56935(7) 0.2718(3) 0.57030(14) 0.0458(7) Uani 1 1 d .
H9A H 0.5542 0.3132 0.5415 0.055 Uiso 1 1 calc R
H9B H 0.5694 0.2057 0.5518 0.055 Uiso 1 1 calc R
C10 C 0.60257(11) 0.4234(3) 0.5901(2) 0.0697(12) Uani 1 1 d .
H10A H 0.6165 0.4512 0.5666 0.084 Uiso 1 1 calc R
H10B H 0.5820 0.4526 0.5737 0.084 Uiso 1 1 calc R
C11 C 0.61330(15) 0.4501(3) 0.6519(2) 0.0933(18) Uani 1 1 d .
H11A H 0.5959 0.4501 0.6715 0.112 Uiso 1 1 calc R
H11B H 0.6217 0.5178 0.6544 0.112 Uiso 1 1 calc R
C12 C 0.67055(14) 0.3984(4) 0.6952(2) 0.100(2) Uani 1 1 d .
H12A H 0.6816 0.3737 0.7361 0.120 Uiso 1 1 calc R
H12B H 0.6743 0.4701 0.6942 0.120 Uiso 1 1 calc R
C13 C 0.68289(14) 0.3503(4) 0.6485(3) 0.103(2) Uani 1 1 d .
H13A H 0.7054 0.3419 0.6639 0.123 Uiso 1 1 calc R
H13B H 0.6790 0.3919 0.6113 0.123 Uiso 1 1 calc R
C14 C 0.68265(7) 0.1836(3) 0.61428(14) 0.0513(9) Uani 1 1 d .
H14 H 0.7034 0.1951 0.6137 0.062 Uiso 1 1 calc R
C15 C 0.66981(7) 0.0894(3) 0.59390(13) 0.0418(7) Uani 1 1 d .
C16 C 0.68832(8) 0.0186(3) 0.57472(15) 0.0532(9) Uani 1 1 d .
H16 H 0.7094 0.0331 0.5782 0.064 Uiso 1 1 calc R
C17 C 0.67689(8) -0.0707(3) 0.55122(16) 0.0563(9) Uani 1 1 d .
H17 H 0.6899 -0.1179 0.5395 0.068 Uiso 1 1 calc R
C18 C 0.64608(8) -0.0911(3) 0.54483(14) 0.0466(7) Uani 1 1 d .
H18 H 0.6380 -0.1525 0.5281 0.056 Uiso 1 1 calc R
C19 C 0.62704(7) -0.0236(2) 0.56244(14) 0.0403(6) Uani 1 1 d .
H19 H 0.6059 -0.0387 0.5568 0.048 Uiso 1 1 calc R
C20 C 0.63844(6) 0.0674(2) 0.58872(13) 0.0377(6) Uani 1 1 d .
Fe2 Fe 0.871461(9) 0.24233(3) 0.777918(18) 0.03390(9) Uani 1 1 d .
O21 O 0.88017(5) 0.12542(15) 0.74197(11) 0.0445(5) Uani 1 1 d .
O22 O 0.84901(5) 0.1903(2) 0.83066(10) 0.0503(6) Uani 1 1 d .
N21 N 0.83193(7) 0.2555(2) 0.71730(12) 0.0502(7) Uani 1 1 d .
N22 N 0.86234(8) 0.3800(2) 0.80184(14) 0.0531(7) Uani 1 1 d .
H22N H 0.8647 0.3775 0.8440 0.064 Uiso 1 1 calc R
N23 N 0.89848(6) 0.31363(19) 0.73175(11) 0.0395(5) Uani 1 1 d .
H23N H 0.8912 0.2979 0.6905 0.047 Uiso 1 1 calc R
N24 N 0.91045(5) 0.23337(17) 0.84070(10) 0.0319(5) Uani 1 1 d .
C21 C 0.86108(6) 0.0675(2) 0.70400(13) 0.0372(6) Uani 1 1 d .
C22 C 0.87250(7) -0.0237(2) 0.68905(14) 0.0418(7) Uani 1 1 d .
H22 H 0.8936 -0.0389 0.7048 0.050 Uiso 1 1 calc R
C23 C 0.85367(8) -0.0908(3) 0.65220(14) 0.0474(8) Uani 1 1 d .
H23 H 0.8618 -0.1524 0.6439 0.057 Uiso 1 1 calc R
C24 C 0.82305(8) -0.0694(3) 0.62701(15) 0.0564(9) Uani 1 1 d .
H24 H 0.8101 -0.1164 0.6020 0.068 Uiso 1 1 calc R
C25 C 0.81167(7) 0.0201(3) 0.63858(14) 0.0534(9) Uani 1 1 d .
H25 H 0.7908 0.0352 0.6203 0.064 Uiso 1 1 calc R
C26 C 0.83000(6) 0.0907(3) 0.67676(13) 0.0410(7) Uani 1 1 d .
C27 C 0.81751(7) 0.1861(3) 0.68411(14) 0.0504(9) Uani 1 1 d .
H27 H 0.7968 0.1984 0.6625 0.061 Uiso 1 1 calc R
C28 C 0.81823(13) 0.3530(4) 0.7172(2) 0.098(2) Uani 1 1 d .
H28A H 0.8232 0.3937 0.6845 0.118 Uiso 1 1 calc R
H28B H 0.7956 0.3468 0.7085 0.118 Uiso 1 1 calc R
C29 C 0.82990(13) 0.4006(4) 0.7763(2) 0.0949(18) Uani 1 1 d .
H29A H 0.8269 0.4727 0.7714 0.114 Uiso 1 1 calc R
H29B H 0.8180 0.3774 0.8051 0.114 Uiso 1 1 calc R
C30 C 0.88741(11) 0.4478(3) 0.79295(19) 0.0637(10) Uani 1 1 d .
H30A H 0.8800 0.5167 0.7899 0.076 Uiso 1 1 calc R
H30B H 0.9054 0.4430 0.8286 0.076 Uiso 1 1 calc R
C31 C 0.89660(10) 0.4211(3) 0.73693(19) 0.0578(9) Uani 1 1 d .
H31A H 0.9168 0.4508 0.7378 0.069 Uiso 1 1 calc R
H31B H 0.8814 0.4475 0.7008 0.069 Uiso 1 1 calc R
C32 C 0.92972(8) 0.2687(3) 0.75287(15) 0.0457(7) Uani 1 1 d .
H32A H 0.9298 0.2021 0.7351 0.055 Uiso 1 1 calc R
H32B H 0.9450 0.3096 0.7390 0.055 Uiso 1 1 calc R
C33 C 0.93814(7) 0.2624(2) 0.82107(14) 0.0416(7) Uani 1 1 d .
H33A H 0.9546 0.2131 0.8350 0.050 Uiso 1 1 calc R
H33B H 0.9457 0.3270 0.8390 0.050 Uiso 1 1 calc R
C34 C 0.91384(6) 0.2070(2) 0.89666(13) 0.0338(6) Uani 1 1 d .
H34 H 0.9341 0.2061 0.9222 0.041 Uiso 1 1 calc R
C35 C 0.88931(7) 0.1786(2) 0.92373(13) 0.0360(6) Uani 1 1 d .
C36 C 0.89686(8) 0.1543(3) 0.98615(14) 0.0469(7) Uani 1 1 d .
H36 H 0.9177 0.1581 1.0089 0.056 Uiso 1 1 calc R
C37 C 0.87503(9) 0.1252(3) 1.01498(17) 0.0571(9) Uani 1 1 d .
H37 H 0.8806 0.1085 1.0572 0.068 Uiso 1 1 calc R
C38 C 0.84441(9) 0.1201(3) 0.98193(18) 0.0582(9) Uani 1 1 d .
H38 H 0.8291 0.1004 1.0019 0.070 Uiso 1 1 calc R
C39 C 0.83622(8) 0.1433(3) 0.92093(17) 0.0497(8) Uani 1 1 d .
H39 H 0.8152 0.1396 0.8992 0.060 Uiso 1 1 calc R
C40 C 0.85835(7) 0.1725(2) 0.88961(14) 0.0396(6) Uani 1 1 d .
Ni1A Ni 0.7500 0.2500 0.0000 0.03153(11) Uani 1 2 d S
S1A S 0.749439(19) 0.09890(5) -0.02786(4) 0.04066(16) Uani 1 1 d .
S2A S 0.749948(18) 0.30489(5) -0.08983(4) 0.04215(17) Uani 1 1 d .
S3A S 0.74939(2) 0.00715(6) -0.15063(4) 0.04442(18) Uani 1 1 d .
S4A S 0.74955(2) 0.19709(7) -0.20803(4) 0.0499(2) Uani 1 1 d .
S5A S 0.74949(3) 0.01442(9) -0.28199(5) 0.0661(3) Uani 1 1 d .
C1A C 0.74943(6) 0.1093(2) -0.10364(14) 0.0357(6) Uani 1 1 d .
C2A C 0.74957(6) 0.1987(2) -0.13047(14) 0.0370(6) Uani 1 1 d .
C3A C 0.74957(7) 0.0698(3) -0.21707(16) 0.0462(7) Uani 1 1 d .
Ni1B Ni 0.0000 0.51317(4) 0.7500 0.03482(11) Uani 1 2 d S
S1B S 0.01035(2) 0.39682(6) 0.81725(4) 0.04377(18) Uani 1 1 d .
S2B S 0.01040(2) 0.62812(6) 0.81840(4) 0.04576(18) Uani 1 1 d .
S3B S 0.03143(2) 0.40306(7) 0.95517(4) 0.0486(2) Uani 1 1 d .
S4B S 0.03216(2) 0.61571(7) 0.95727(4) 0.0519(2) Uani 1 1 d .
S5B S 0.046033(19) 0.50513(8) 1.07502(4) 0.0527(2) Uani 1 1 d .
C1B C 0.02157(7) 0.4611(2) 0.88418(14) 0.0392(6) Uani 1 1 d .
C2B C 0.02184(7) 0.5615(2) 0.88513(14) 0.0405(7) Uani 1 1 d .
C3B C 0.03722(7) 0.5083(3) 0.99980(15) 0.0444(7) Uani 1 1 d .
Ni1C Ni 0.0000 0.0000 0.0000 0.03701(12) Uani 1 2 d S
S1C S 0.01484(2) -0.11592(6) -0.05166(4) 0.04729(19) Uani 1 1 d .
S2C S 0.00621(2) 0.11366(6) -0.06276(4) 0.04467(18) Uani 1 1 d .
S3C S 0.03630(2) -0.10872(7) -0.16898(5) 0.0515(2) Uani 1 1 d .
S4C S 0.02795(2) 0.10204(6) -0.17911(4) 0.04608(19) Uani 1 1 d .
S5C S 0.046369(19) -0.00595(7) -0.27881(4) 0.0504(2) Uani 1 1 d .
C1C C 0.02389(6) -0.0519(2) -0.11039(14) 0.0409(7) Uani 1 1 d .
C2C C 0.01995(7) 0.0474(2) -0.11489(14) 0.0396(6) Uani 1 1 d .
C3C C 0.03768(6) -0.0043(2) -0.21232(15) 0.0418(7) Uani 1 1 d .
Ni1D Ni 0.7500 0.2500 0.5000 0.02608(9) Uani 1 2 d S
S1D S 0.715649(16) 0.14320(5) 0.45773(3) 0.03500(15) Uani 1 1 d .
S2D S 0.716348(15) 0.35932(5) 0.50785(3) 0.03535(15) Uani 1 1 d .
S3D S 0.646138(16) 0.15280(6) 0.42779(3) 0.04006(16) Uani 1 1 d .
S4D S 0.646862(16) 0.35504(6) 0.46777(4) 0.04073(17) Uani 1 1 d .
S5D S 0.586843(18) 0.25711(9) 0.41681(4) 0.0579(3) Uani 1 1 d .
C1D C 0.68227(6) 0.2056(2) 0.45549(12) 0.0302(5) Uani 1 1 d .
C2D C 0.68255(6) 0.2991(2) 0.47644(12) 0.0313(5) Uani 1 1 d .
C3D C 0.62463(6) 0.2549(2) 0.43640(13) 0.0404(7) 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'
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
O2 Fe1 O1 100.06(11) . .
O2 Fe1 N4 90.30(11) . .
O1 Fe1 N4 87.23(11) . .
O2 Fe1 N1 92.04(10) . .
O1 Fe1 N1 91.29(10) . .
N4 Fe1 N1 177.42(11) . .
O2 Fe1 N3 167.21(12) . .
O1 Fe1 N3 90.37(12) . .
N4 Fe1 N3 82.77(13) . .
N1 Fe1 N3 95.14(12) . .
O2 Fe1 N2 88.42(10) . .
O1 Fe1 N2 168.89(11) . .
N4 Fe1 N2 100.00(12) . .
N1 Fe1 N2 81.17(10) . .
N3 Fe1 N2 82.26(11) . .
C1 O1 Fe1 129.84(19) . .
C20 O2 Fe1 129.41(19) . .
C7 N1 C8 117.8(2) . .
C7 N1 Fe1 126.5(2) . .
C8 N1 Fe1 115.65(19) . .
C10 N2 C9 116.7(3) . .
C10 N2 Fe1 112.0(2) . .
C9 N2 Fe1 105.88(19) . .
C12 N3 C11 123.7(4) . .
C12 N3 Fe1 109.1(3) . .
C11 N3 Fe1 108.7(2) . .
C14 N4 C13 120.5(3) . .
C14 N4 Fe1 125.6(2) . .
C13 N4 Fe1 113.6(3) . .
O1 C1 C2 118.3(3) . .
O1 C1 C6 123.8(3) . .
C2 C1 C6 117.9(3) . .
C3 C2 C1 121.1(3) . .
C2 C3 C4 120.8(3) . .
C5 C4 C3 119.5(3) . .
C4 C5 C6 121.4(3) . .
C5 C6 C1 119.3(3) . .
C5 C6 C7 118.0(3) . .
C1 C6 C7 122.7(3) . .
N1 C7 C6 125.3(3) . .
N1 C8 C9 108.2(2) . .
C8 C9 N2 109.7(3) . .
C11 C10 N2 113.0(3) . .
C10 C11 N3 112.2(4) . .
N3 C12 C13 112.4(4) . .
C12 C13 N4 109.9(3) . .
N4 C14 C15 125.1(3) . .
C16 C15 C20 118.9(3) . .
C16 C15 C14 119.2(3) . .
C20 C15 C14 121.9(3) . .
C17 C16 C15 122.0(3) . .
C16 C17 C18 119.2(3) . .
C19 C18 C17 120.8(4) . .
C18 C19 C20 121.2(3) . .
O2 C20 C19 118.1(3) . .
O2 C20 C15 123.9(3) . .
C19 C20 C15 118.0(3) . .
O21 Fe2 O22 99.09(11) . .
O21 Fe2 N21 91.52(11) . .
O22 Fe2 N21 86.52(11) . .
O21 Fe2 N24 90.83(9) . .
O22 Fe2 N24 92.51(9) . .
N21 Fe2 N24 177.58(11) . .
O21 Fe2 N22 169.38(11) . .
O22 Fe2 N22 90.18(12) . .
N21 Fe2 N22 83.84(13) . .
N24 Fe2 N22 93.95(12) . .
O21 Fe2 N23 88.09(10) . .
O22 Fe2 N23 170.99(11) . .
N21 Fe2 N23 98.79(12) . .
N24 Fe2 N23 81.89(10) . .
N22 Fe2 N23 83.21(12) . .
C21 O21 Fe2 128.26(19) . .
C40 O22 Fe2 128.54(19) . .
C27 N21 C28 121.1(3) . .
C27 N21 Fe2 125.5(2) . .
C28 N21 Fe2 113.1(3) . .
C29 N22 C30 122.6(4) . .
C29 N22 Fe2 108.8(3) . .
C30 N22 Fe2 108.8(2) . .
C31 N23 C32 116.6(3) . .
C31 N23 Fe2 112.3(2) . .
C32 N23 Fe2 106.02(18) . .
C34 N24 C33 117.8(2) . .
C34 N24 Fe2 126.33(19) . .
C33 N24 Fe2 115.81(18) . .
O21 C21 C22 117.6(3) . .
O21 C21 C26 124.3(3) . .
C22 C21 C26 118.0(3) . .
C23 C22 C21 121.3(3) . .
C22 C23 C24 120.7(4) . .
C25 C24 C23 119.2(3) . .
C24 C25 C26 122.1(3) . .
C25 C26 C21 118.6(3) . .
C25 C26 C27 119.8(3) . .
C21 C26 C27 121.5(3) . .
N21 C27 C26 125.3(3) . .
C29 C28 N21 110.2(3) . .
N22 C29 C28 112.0(4) . .
C31 C30 N22 110.1(3) . .
C30 C31 N23 110.4(3) . .
C33 C32 N23 109.2(3) . .
N24 C33 C32 107.9(2) . .
N24 C34 C35 125.1(3) . .
C36 C35 C40 119.4(3) . .
C36 C35 C34 118.0(3) . .
C40 C35 C34 122.6(3) . .
C37 C36 C35 121.6(3) . .
C36 C37 C38 119.4(3) . .
C39 C38 C37 120.6(3) . .
C38 C39 C40 121.3(3) . .
O22 C40 C39 118.0(3) . .
O22 C40 C35 124.3(3) . .
C39 C40 C35 117.7(3) . .
S1A Ni1A S1A 180.00(4) 7_655 .
S1A Ni1A S2A 86.64(3) 7_655 .
S1A Ni1A S2A 93.36(3) . .
S1A Ni1A S2A 93.36(3) 7_655 7_655
S1A Ni1A S2A 86.64(3) . 7_655
S2A Ni1A S2A 180.00(6) . 7_655
C1A S1A Ni1A 102.14(10) . .
C2A S2A Ni1A 102.08(11) . .
C3A S3A C1A 97.77(16) . .
C3A S4A C2A 97.42(16) . .
C2A C1A S1A 121.3(2) . .
C2A C1A S3A 116.1(2) . .
S1A C1A S3A 122.64(17) . .
C1A C2A S2A 121.2(2) . .
C1A C2A S4A 115.8(2) . .
S2A C2A S4A 123.00(18) . .
S5A C3A S3A 123.2(2) . .
S5A C3A S4A 124.0(2) . .
S3A C3A S4A 112.86(19) . .
S1B Ni1B S1B 85.90(5) 2_556 .
S1B Ni1B S2B 179.16(4) 2_556 .
S1B Ni1B S2B 93.28(3) . .
S1B Ni1B S2B 93.28(3) 2_556 2_556
S1B Ni1B S2B 179.16(4) . 2_556
S2B Ni1B S2B 87.55(5) . 2_556
C1B S1B Ni1B 102.19(12) . .
C2B S2B Ni1B 102.03(11) . .
C3B S3B C1B 97.36(16) . .
C3B S4B C2B 97.41(16) . .
C2B C1B S1B 121.6(2) . .
C2B C1B S3B 116.1(2) . .
S1B C1B S3B 122.2(2) . .
C1B C2B S2B 120.8(2) . .
C1B C2B S4B 115.9(2) . .
S2B C2B S4B 123.2(2) . .
S5B C3B S3B 122.8(2) . .
S5B C3B S4B 124.0(2) . .
S3B C3B S4B 113.24(19) . .
S2C Ni1C S2C 180.00(6) . 5
S2C Ni1C S1C 86.54(3) . 5
S2C Ni1C S1C 93.46(3) 5 5
S2C Ni1C S1C 93.46(3) . .
S2C Ni1C S1C 86.54(3) 5 .
S1C Ni1C S1C 180.00(5) 5 .
C1C S1C Ni1C 102.18(12) . .
C2C S2C Ni1C 101.62(11) . .
C3C S3C C1C 97.38(16) . .
C3C S4C C2C 97.51(16) . .
C2C C1C S1C 120.6(3) . .
C2C C1C S3C 116.4(2) . .
S1C C1C S3C 123.0(2) . .
C1C C2C S2C 122.1(2) . .
C1C C2C S4C 115.7(3) . .
S2C C2C S4C 122.06(19) . .
S5C C3C S3C 123.7(2) . .
S5C C3C S4C 123.3(2) . .
S3C C3C S4C 112.99(19) . .
S2D Ni1D S2D 180.00(4) . 7_656
S2D Ni1D S1D 93.43(3) . .
S2D Ni1D S1D 86.57(3) 7_656 .
S2D Ni1D S1D 86.57(3) . 7_656
S2D Ni1D S1D 93.43(3) 7_656 7_656
S1D Ni1D S1D 180.00(4) . 7_656
C1D S1D Ni1D 101.85(9) . .
C2D S2D Ni1D 101.80(10) . .
C3D S3D C1D 97.27(14) . .
C3D S4D C2D 97.17(14) . .
C2D C1D S1D 121.4(2) . .
C2D C1D S3D 116.0(2) . .
S1D C1D S3D 122.56(16) . .
C1D C2D S2D 121.5(2) . .
C1D C2D S4D 116.2(2) . .
S2D C2D S4D 122.29(17) . .
S5D C3D S3D 123.5(2) . .
S5D C3D S4D 123.2(2) . .
S3D C3D S4D 113.22(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 1.872(2) .
Fe1 O1 1.887(2) .
Fe1 N4 1.991(3) .
Fe1 N1 1.994(2) .
Fe1 N3 2.039(3) .
Fe1 N2 2.051(2) .
O1 C1 1.313(4) .
O2 C20 1.309(4) .
N1 C7 1.279(4) .
N1 C8 1.475(4) .
N2 C10 1.463(5) .
N2 C9 1.495(4) .
N3 C12 1.452(6) .
N3 C11 1.509(6) .
N4 C14 1.283(5) .
N4 C13 1.469(5) .
C1 C2 1.410(4) .
C1 C6 1.417(4) .
C2 C3 1.371(5) .
C3 C4 1.385(6) .
C4 C5 1.370(5) .
C5 C6 1.402(4) .
C6 C7 1.441(4) .
C8 C9 1.491(5) .
C10 C11 1.403(6) .
C12 C13 1.460(7) .
C14 C15 1.432(5) .
C15 C16 1.408(5) .
C15 C20 1.417(4) .
C16 C17 1.371(6) .
C17 C18 1.384(5) .
C18 C19 1.378(5) .
C19 C20 1.412(4) .
Fe2 O21 1.868(2) .
Fe2 O22 1.878(2) .
Fe2 N21 1.962(3) .
Fe2 N24 1.964(2) .
Fe2 N22 2.017(3) .
Fe2 N23 2.031(2) .
O21 C21 1.313(4) .
O22 C40 1.313(4) .
N21 C27 1.276(5) .
N21 C28 1.459(5) .
N22 C29 1.455(6) .
N22 C30 1.506(5) .
N23 C31 1.469(4) .
N23 C32 1.496(4) .
N24 C34 1.284(4) .
N24 C33 1.475(4) .
C21 C22 1.412(5) .
C21 C26 1.414(4) .
C22 C23 1.374(4) .
C23 C24 1.382(5) .
C24 C25 1.369(6) .
C25 C26 1.409(5) .
C26 C27 1.438(5) .
C28 C29 1.457(7) .
C30 C31 1.468(5) .
C32 C33 1.492(4) .
C34 C35 1.439(4) .
C35 C36 1.403(4) .
C35 C40 1.415(4) .
C36 C37 1.363(5) .
C37 C38 1.394(6) .
C38 C39 1.369(5) .
C39 C40 1.412(4) .
Ni1A S1A 2.1446(7) 7_655
Ni1A S1A 2.1446(7) .
Ni1A S2A 2.1573(8) .
Ni1A S2A 2.1573(8) 7_655
S1A C1A 1.714(3) .
S2A C2A 1.707(3) .
S3A C3A 1.725(4) .
S3A C1A 1.745(3) .
S4A C3A 1.740(4) .
S4A C2A 1.748(3) .
S5A C3A 1.645(3) .
C1A C2A 1.357(4) .
Ni1B S1B 2.1591(9) 2_556
Ni1B S1B 2.1591(9) .
Ni1B S2B 2.1623(9) .
Ni1B S2B 2.1623(9) 2_556
S1B C1B 1.707(3) .
S2B C2B 1.721(3) .
S3B C3B 1.730(3) .
S3B C1B 1.740(3) .
S4B C3B 1.730(4) .
S4B C2B 1.740(3) .
S5B C3B 1.643(3) .
C1B C2B 1.365(5) .
Ni1C S2C 2.1585(8) .
Ni1C S2C 2.1585(8) 5
Ni1C S1C 2.1600(9) 5
Ni1C S1C 2.1600(9) .
S1C C1C 1.715(3) .
S2C C2C 1.712(3) .
S3C C3C 1.732(3) .
S3C C1C 1.737(3) .
S4C C3C 1.732(3) .
S4C C2C 1.742(3) .
S5C C3C 1.640(4) .
C1C C2C 1.362(5) .
Ni1D S2D 2.1577(7) .
Ni1D S2D 2.1577(7) 7_656
Ni1D S1D 2.1596(7) .
Ni1D S1D 2.1596(7) 7_656
S1D C1D 1.713(3) .
S2D C2D 1.716(3) .
S3D C3D 1.729(3) .
S3D C1D 1.743(3) .
S4D C3D 1.731(3) .
S4D C2D 1.741(3) .
S5D C3D 1.645(3) .
C1D C2D 1.354(4) .
