# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Vasco Gama'
_publ_contact_author_email       VASCOG@ITN.PT

_publ_section_title              
;
[Fe(5-Cl-qsal)2][Ni(?-tpdt)2], a New Hybrid Material
exhibiting Room Temperature Spin-Crossover and Ferromagnetic
Cluster-Glass Behavior
;
loop_
_publ_author_name
'Vasco Gama'
'Manuel Almeida'
'Dulce Belo'
'Moritz Berkemeier Castelo Branco'
'Joao Carlos Dias'
'Ana Isabel Soares Neves'
;
J.C.Nunes
;
'Laura Cristina Jesus Pereira'
'Isabel C. Santos'
'Joao C Waerenborgh'
# Attachment 'XtalStr_1_RT_VGama_et_al.cif'

data_fecl1ni-RT
_database_code_depnum_ccdc_archive 'CCDC 725674'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, C8 H4 Ni S6, C2 H3 N'
_chemical_formula_sum            'C42 H27 Cl2 Fe N5 Ni O2 S6'
_chemical_formula_weight         1011.51

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.762(3)
_cell_length_b                   13.148(3)
_cell_length_c                   13.825(2)
_cell_angle_alpha                107.952(8)
_cell_angle_beta                 92.416(8)
_cell_angle_gamma                109.564(8)
_cell_volume                     2051.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7
_cell_measurement_theta_max      12

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.8005
_exptl_absorpt_correction_T_max  0.9746
_exptl_absorpt_process_details   'psi-scan (North,1968)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  cad4
_diffrn_measurement_method       ω-2θ
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         5
_diffrn_standards_interval_count 399
_diffrn_standards_interval_time  3600
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12797
_diffrn_reflns_av_R_equivalents  0.0657
_diffrn_reflns_av_sigmaI/netI    0.1450
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         25.02
_reflns_number_total             7108
_reflns_number_gt                3813
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4 Software (Enraf-Nonius,1994) '
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius,1994) '
_computing_data_reduction        molen
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SCHAKAL(Keller,1989),ORTEP3(Farrugia,1997
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0693P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7108
_refine_ls_number_parameters     555
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1362
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.5000 0.5000 0.0000 0.0366(4) Uani 1 2 d S . .
Ni2 Ni 1.0000 0.0000 0.0000 0.0226(3) Uani 1 2 d S . .
Fe1 Fe 0.71465(8) 0.91351(9) 0.39491(7) 0.0227(3) Uani 1 1 d . . .
Cl1 Cl 1.17045(17) 1.46752(17) 0.56408(16) 0.0470(6) Uani 1 1 d . . .
Cl2 Cl 0.47348(18) 0.76911(18) 0.82110(14) 0.0450(5) Uani 1 1 d . . .
S1 S 0.42040(18) 0.62389(18) 0.06086(17) 0.0444(6) Uani 1 1 d . . .
S2 S 0.35371(18) 0.35410(18) -0.00187(16) 0.0439(5) Uani 1 1 d . . .
S3 S 0.1778(2) 0.5787(2) 0.1046(2) 0.0766(9) Uani 1 1 d . . .
S4 S 1.01051(15) 0.09095(16) 0.16230(13) 0.0289(4) Uani 1 1 d . B .
S5 S 0.89531(15) 0.08256(16) -0.04710(13) 0.0281(4) Uani 1 1 d . . .
O1 O 0.7423(4) 1.0729(4) 0.4566(3) 0.0284(11) Uani 1 1 d . . .
O2 O 0.7554(4) 0.8969(4) 0.5199(3) 0.0276(11) Uani 1 1 d . . .
N1 N 0.8687(4) 0.9373(5) 0.3710(4) 0.0226(13) Uani 1 1 d . . .
N2 N 0.6903(5) 0.7506(5) 0.3212(4) 0.0259(14) Uani 1 1 d . . .
N3 N 0.5566(4) 0.8843(4) 0.4105(4) 0.0202(12) Uani 1 1 d . . .
N4 N 0.6637(5) 0.9216(4) 0.2619(4) 0.0229(13) Uani 1 1 d . . .
C1 C 0.2891(7) 0.5365(7) 0.0668(6) 0.050(2) Uani 1 1 d . . .
C2 C 0.2553(7) 0.4192(7) 0.0392(7) 0.049(2) Uani 1 1 d . . .
C3 C 0.1412(7) 0.3615(8) 0.0491(7) 0.062(3) Uani 1 1 d . . .
H3 H 0.1066 0.2827 0.0341 0.075 Uiso 1 1 calc R . .
C4 C 0.0913(8) 0.4398(9) 0.0840(9) 0.085(4) Uani 1 1 d . . .
H4 H 0.0170 0.4197 0.0955 0.103 Uiso 1 1 calc R . .
C5 C 0.9301(6) 0.1736(6) 0.1598(5) 0.0280(17) Uani 1 1 d D . .
C6 C 0.8295(8) 0.3018(8) 0.2004(7) 0.062(3) Uani 1 1 d DU . .
H6 H 0.7927 0.3512 0.2296 0.075 Uiso 1 1 calc R A 1
C7 C 0.8791(6) 0.1713(6) 0.0695(5) 0.0268(17) Uani 1 1 d . B .
S6 S 0.9045(6) 0.2661(6) 0.2681(5) 0.0353(17) Uani 0.561(9) 1 d P B 1
C8 C 0.822(3) 0.252(3) 0.089(3) 0.050(13) Uani 0.561(9) 1 d PU B 1
H8 H 0.7868 0.2690 0.0394 0.060 Uiso 0.561(9) 1 calc PR B 1
C8A C 0.896(3) 0.254(3) 0.2435(17) 0.034(12) Uani 0.439(9) 1 d PDU B 2
H8A H 0.9155 0.2697 0.3136 0.040 Uiso 0.439(9) 1 calc PR B 2
S6A S 0.7978(12) 0.2515(10) 0.0869(8) 0.040(2) Uani 0.439(9) 1 d P B 2
C10 C 0.8402(6) 1.1565(6) 0.4814(5) 0.0281(17) Uani 1 1 d . . .
C11 C 0.8458(6) 1.2695(7) 0.5293(5) 0.0379(19) Uani 1 1 d . . .
H11 H 0.7793 1.2811 0.5434 0.045 Uiso 1 1 calc R . .
C12 C 0.9432(6) 1.3630(7) 0.5561(5) 0.0365(19) Uani 1 1 d . . .
H12 H 0.9427 1.4363 0.5877 0.044 Uiso 1 1 calc R . .
C13 C 1.0439(6) 1.3470(6) 0.5355(5) 0.0334(18) Uani 1 1 d . . .
C14 C 1.0462(6) 1.2404(6) 0.4908(5) 0.0323(18) Uani 1 1 d . . .
H14 H 1.1146 1.2318 0.4797 0.039 Uiso 1 1 calc R . .
C15 C 0.9457(5) 1.1421(6) 0.4610(5) 0.0256(16) Uani 1 1 d . . .
C16 C 0.9541(5) 1.0338(6) 0.4085(5) 0.0235(16) Uani 1 1 d . . .
H16 H 1.0256 1.0322 0.4007 0.028 Uiso 1 1 calc R . .
C17 C 0.8842(6) 0.8352(6) 0.3122(5) 0.0267(16) Uani 1 1 d . . .
C18 C 0.9808(7) 0.8264(7) 0.2759(6) 0.043(2) Uani 1 1 d . . .
H18 H 1.0453 0.8917 0.2893 0.051 Uiso 1 1 calc R . .
C19 C 0.9812(7) 0.7176(7) 0.2182(7) 0.051(2) Uani 1 1 d . . .
H19 H 1.0472 0.7118 0.1955 0.061 Uiso 1 1 calc R . .
C20 C 0.8866(7) 0.6199(7) 0.1948(6) 0.049(2) Uani 1 1 d . . .
H20 H 0.8887 0.5492 0.1560 0.059 Uiso 1 1 calc R . .
C21 C 0.7864(6) 0.6269(6) 0.2293(5) 0.0321(18) Uani 1 1 d . . .
C22 C 0.6844(7) 0.5315(7) 0.2078(6) 0.042(2) Uani 1 1 d . . .
H22 H 0.6811 0.4584 0.1692 0.050 Uiso 1 1 calc R . .
C23 C 0.5904(6) 0.5470(6) 0.2441(5) 0.0354(19) Uani 1 1 d . . .
H23 H 0.5236 0.4846 0.2326 0.043 Uiso 1 1 calc R . .
C24 C 0.5971(6) 0.6602(6) 0.2995(5) 0.0333(18) Uani 1 1 d . . .
H24 H 0.5324 0.6707 0.3215 0.040 Uiso 1 1 calc R . .
C25 C 0.7864(6) 0.7361(6) 0.2878(5) 0.0245(16) Uani 1 1 d . . .
C26 C 0.6867(6) 0.8676(6) 0.5848(5) 0.0254(16) Uani 1 1 d . . .
C27 C 0.7323(6) 0.8561(6) 0.6716(5) 0.0313(18) Uani 1 1 d . . .
H27 H 0.8087 0.8686 0.6813 0.038 Uiso 1 1 calc R . .
C28 C 0.6686(7) 0.8264(7) 0.7453(5) 0.038(2) Uani 1 1 d . . .
H28 H 0.7020 0.8205 0.8034 0.046 Uiso 1 1 calc R . .
C29 C 0.5541(6) 0.8062(6) 0.7295(5) 0.0321(18) Uani 1 1 d . . .
C30 C 0.5053(6) 0.8177(6) 0.6458(5) 0.0304(17) Uani 1 1 d . . .
H30 H 0.4288 0.8053 0.6376 0.036 Uiso 1 1 calc R . .
C31 C 0.5693(6) 0.8481(6) 0.5717(5) 0.0258(16) Uani 1 1 d . . .
C32 C 0.5125(6) 0.8621(6) 0.4881(5) 0.0270(17) Uani 1 1 d . . .
H32 H 0.4375 0.8546 0.4893 0.032 Uiso 1 1 calc R . .
C33 C 0.4905(6) 0.8906(6) 0.3291(5) 0.0257(16) Uani 1 1 d . . .
C34 C 0.3806(6) 0.8775(6) 0.3182(5) 0.0317(18) Uani 1 1 d . . .
H34 H 0.3384 0.8616 0.3686 0.038 Uiso 1 1 calc R . .
C35 C 0.3293(6) 0.8877(6) 0.2314(5) 0.0343(19) Uani 1 1 d . . .
H35 H 0.2536 0.8787 0.2255 0.041 Uiso 1 1 calc R . .
C36 C 0.3879(6) 0.9105(6) 0.1565(5) 0.0310(18) Uani 1 1 d . . .
H36 H 0.3528 0.9196 0.1011 0.037 Uiso 1 1 calc R . .
C37 C 0.5023(6) 0.9205(6) 0.1616(5) 0.0269(17) Uani 1 1 d . . .
C38 C 0.5687(6) 0.9363(6) 0.0850(5) 0.0298(18) Uani 1 1 d . . .
H38 H 0.5380 0.9431 0.0261 0.036 Uiso 1 1 calc R . .
C39 C 0.6772(6) 0.9417(6) 0.0958(5) 0.0326(18) Uani 1 1 d . . .
H39 H 0.7199 0.9498 0.0438 0.039 Uiso 1 1 calc R . .
C40 C 0.7238(6) 0.9350(6) 0.1866(5) 0.0278(17) Uani 1 1 d . . .
H40 H 0.7983 0.9400 0.1945 0.033 Uiso 1 1 calc R . .
C41 C 0.5539(6) 0.9115(6) 0.2504(5) 0.0270(17) Uani 1 1 d . . .
N5 N 0.3503(8) 0.6125(8) 0.3833(9) 0.118(4) Uani 1 1 d . . .
C42 C 0.2993(9) 0.5230(10) 0.3445(8) 0.070(3) Uani 1 1 d . . .
C43 C 0.2273(12) 0.3970(10) 0.2942(10) 0.132(6) Uani 1 1 d . . .
H43A H 0.2604 0.3518 0.3184 0.198 Uiso 1 1 calc R . .
H43B H 0.2230 0.3758 0.2207 0.198 Uiso 1 1 calc R . .
H43C H 0.1530 0.3835 0.3114 0.198 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.175(2) 2_665 ?
Ni1 S1 2.175(2) . ?
Ni1 S2 2.176(2) 2_665 ?
Ni1 S2 2.176(2) . ?
Ni2 S4 2.1670(17) 2_755 ?
Ni2 S4 2.1670(17) . ?
Ni2 S5 2.1728(18) . ?
Ni2 S5 2.1728(18) 2_755 ?
Fe1 O2 1.881(4) . ?
Fe1 O1 1.903(5) . ?
Fe1 N1 1.944(5) . ?
Fe1 N3 1.957(5) . ?
Fe1 N4 1.970(5) . ?
Fe1 N2 1.976(6) . ?
Cl1 C13 1.766(7) . ?
Cl2 C29 1.747(7) . ?
S1 C1 1.707(8) . ?
S2 C2 1.765(9) . ?
S3 C4 1.714(10) . ?
S3 C1 1.736(8) . ?
S4 C5 1.732(7) . ?
S5 C7 1.742(7) . ?
O1 C10 1.304(8) . ?
O2 C26 1.333(7) . ?
N1 C16 1.299(8) . ?
N1 C17 1.421(8) . ?
N2 C24 1.312(8) . ?
N2 C25 1.380(8) . ?
N3 C32 1.298(8) . ?
N3 C33 1.418(8) . ?
N4 C40 1.339(8) . ?
N4 C41 1.361(8) . ?
C1 C2 1.374(11) . ?
C2 C3 1.433(11) . ?
C3 C4 1.363(12) . ?
C5 C7 1.370(9) . ?
C5 C8A 1.495(18) . ?
C5 S6 1.735(10) . ?
C6 C8 1.46(4) . ?
C6 S6A 1.481(15) . ?
C6 C8A 1.422(18) . ?
C6 S6 1.583(11) . ?
C7 C8 1.44(3) . ?
C7 S6A 1.687(14) . ?
C10 C11 1.403(10) . ?
C10 C15 1.449(9) . ?
C11 C12 1.359(10) . ?
C12 C13 1.397(10) . ?
C13 C14 1.358(10) . ?
C14 C15 1.415(9) . ?
C15 C16 1.427(9) . ?
C17 C18 1.378(9) . ?
C17 C25 1.404(9) . ?
C18 C19 1.408(10) . ?
C19 C20 1.373(10) . ?
C20 C21 1.404(10) . ?
C21 C25 1.414(9) . ?
C21 C22 1.414(10) . ?
C22 C23 1.373(10) . ?
C23 C24 1.419(10) . ?
C26 C27 1.383(9) . ?
C26 C31 1.427(9) . ?
C27 C28 1.398(9) . ?
C28 C29 1.390(10) . ?
C29 C30 1.364(9) . ?
C30 C31 1.406(9) . ?
C31 C32 1.431(9) . ?
C33 C34 1.351(9) . ?
C33 C41 1.422(9) . ?
C34 C35 1.406(9) . ?
C35 C36 1.352(10) . ?
C36 C37 1.418(10) . ?
C37 C38 1.406(9) . ?
C37 C41 1.424(9) . ?
C38 C39 1.362(9) . ?
C39 C40 1.406(9) . ?
N5 C42 1.079(12) . ?
C42 C43 1.513(14) . ?

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 S1 180.00(12) 2_665 . ?
S1 Ni1 S2 93.74(8) 2_665 2_665 ?
S1 Ni1 S2 86.26(8) . 2_665 ?
S1 Ni1 S2 86.26(8) 2_665 . ?
S1 Ni1 S2 93.74(8) . . ?
S2 Ni1 S2 180.0 2_665 . ?
S4 Ni2 S4 180.00(5) 2_755 . ?
S4 Ni2 S5 87.12(7) 2_755 . ?
S4 Ni2 S5 92.88(7) . . ?
S4 Ni2 S5 92.88(7) 2_755 2_755 ?
S4 Ni2 S5 87.12(7) . 2_755 ?
S5 Ni2 S5 180.00(10) . 2_755 ?
O2 Fe1 O1 93.9(2) . . ?
O2 Fe1 N1 87.7(2) . . ?
O1 Fe1 N1 94.4(2) . . ?
O2 Fe1 N3 94.8(2) . . ?
O1 Fe1 N3 87.5(2) . . ?
N1 Fe1 N3 176.7(2) . . ?
O2 Fe1 N4 176.3(2) . . ?
O1 Fe1 N4 88.8(2) . . ?
N1 Fe1 N4 94.6(2) . . ?
N3 Fe1 N4 82.8(2) . . ?
O2 Fe1 N2 89.8(2) . . ?
O1 Fe1 N2 175.5(2) . . ?
N1 Fe1 N2 83.2(2) . . ?
N3 Fe1 N2 94.7(2) . . ?
N4 Fe1 N2 87.6(2) . . ?
C1 S1 Ni1 101.5(3) . . ?
C2 S2 Ni1 102.0(3) . . ?
C4 S3 C1 91.8(5) . . ?
C5 S4 Ni2 102.4(2) . . ?
C7 S5 Ni2 103.3(2) . . ?
C10 O1 Fe1 126.3(4) . . ?
C26 O2 Fe1 126.5(4) . . ?
C16 N1 C17 120.6(6) . . ?
C16 N1 Fe1 125.6(5) . . ?
C17 N1 Fe1 113.7(4) . . ?
C24 N2 C25 118.9(6) . . ?
C24 N2 Fe1 128.7(5) . . ?
C25 N2 Fe1 112.4(4) . . ?
C32 N3 C33 120.7(6) . . ?
C32 N3 Fe1 124.9(4) . . ?
C33 N3 Fe1 114.4(4) . . ?
C40 N4 C41 119.8(6) . . ?
C40 N4 Fe1 127.7(5) . . ?
C41 N4 Fe1 112.5(4) . . ?
C2 C1 S1 124.0(7) . . ?
C2 C1 S3 109.5(6) . . ?
S1 C1 S3 126.5(5) . . ?
C1 C2 C3 115.2(8) . . ?
C1 C2 S2 118.6(6) . . ?
C3 C2 S2 126.2(7) . . ?
C4 C3 C2 109.6(8) . . ?
C3 C4 S3 113.9(7) . . ?
C7 C5 C8A 105.4(10) . . ?
C7 C5 S4 122.3(5) . . ?
C8A C5 S4 132.3(9) . . ?
C7 C5 S6 112.9(6) . . ?
C8A C5 S6 7.7(10) . . ?
S4 C5 S6 124.9(4) . . ?
C8 C6 S6A 12.1(17) . . ?
C8 C6 C8A 105.0(18) . . ?
S6A C6 C8A 114.6(12) . . ?
C8 C6 S6 115.4(16) . . ?
S6A C6 S6 125.3(8) . . ?
C8A C6 S6 10.7(10) . . ?
C5 C7 C8 110.9(17) . . ?
C5 C7 S6A 113.5(6) . . ?
C8 C7 S6A 6.9(19) . . ?
C5 C7 S5 119.2(5) . . ?
C8 C7 S5 129.8(17) . . ?
S6A C7 S5 127.1(5) . . ?
C6 S6 C5 92.2(5) . . ?
C7 C8 C6 108(3) . . ?
C5 C8A C6 110.2(15) . . ?
C6 S6A C7 95.6(8) . . ?
O1 C10 C11 118.9(7) . . ?
O1 C10 C15 124.6(6) . . ?
C11 C10 C15 116.5(7) . . ?
C12 C11 C10 123.6(7) . . ?
C11 C12 C13 118.9(7) . . ?
C14 C13 C12 121.2(7) . . ?
C14 C13 Cl1 119.0(6) . . ?
C12 C13 Cl1 119.8(6) . . ?
C13 C14 C15 120.8(7) . . ?
C14 C15 C16 117.4(6) . . ?
C14 C15 C10 119.0(7) . . ?
C16 C15 C10 123.6(6) . . ?
N1 C16 C15 124.6(6) . . ?
C18 C17 C25 119.4(7) . . ?
C18 C17 N1 127.0(7) . . ?
C25 C17 N1 113.5(6) . . ?
C17 C18 C19 119.5(7) . . ?
C20 C19 C18 121.6(8) . . ?
C19 C20 C21 120.0(8) . . ?
C20 C21 C25 118.3(7) . . ?
C20 C21 C22 124.1(7) . . ?
C25 C21 C22 117.6(7) . . ?
C23 C22 C21 119.9(7) . . ?
C22 C23 C24 118.7(7) . . ?
N2 C24 C23 123.1(7) . . ?
N2 C25 C17 117.1(6) . . ?
N2 C25 C21 121.8(6) . . ?
C17 C25 C21 121.1(6) . . ?
O2 C26 C27 117.9(6) . . ?
O2 C26 C31 124.7(6) . . ?
C27 C26 C31 117.5(6) . . ?
C26 C27 C28 123.0(7) . . ?
C29 C28 C27 118.2(7) . . ?
C30 C29 C28 121.1(7) . . ?
C30 C29 Cl2 120.2(6) . . ?
C28 C29 Cl2 118.7(6) . . ?
C29 C30 C31 120.8(7) . . ?
C30 C31 C26 119.4(6) . . ?
C30 C31 C32 117.3(6) . . ?
C26 C31 C32 123.2(6) . . ?
N3 C32 C31 125.6(6) . . ?
C34 C33 N3 128.8(6) . . ?
C34 C33 C41 119.5(6) . . ?
N3 C33 C41 111.7(6) . . ?
C33 C34 C35 120.7(7) . . ?
C36 C35 C34 121.3(7) . . ?
C35 C36 C37 120.6(6) . . ?
C38 C37 C36 125.3(6) . . ?
C38 C37 C41 117.1(7) . . ?
C36 C37 C41 117.6(6) . . ?
C39 C38 C37 120.9(6) . . ?
C38 C39 C40 119.1(7) . . ?
N4 C40 C39 121.7(7) . . ?
N4 C41 C33 118.4(6) . . ?
N4 C41 C37 121.3(6) . . ?
C33 C41 C37 120.3(6) . . ?
N5 C42 C43 177.7(13) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.115


# Attachment 'XtalStr_1_LT_VGama_et_al.cif'

data_feni-LT
_database_code_depnum_ccdc_archive 'CCDC 725675'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H20 Cl2 Fe N4 O2, C8 H4 Ni S6, C2 H3 N'
_chemical_formula_sum            'C42 H27 Cl2 Fe N5 Ni O2 S6'
_chemical_formula_weight         1011.51

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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7394(13)
_cell_length_b                   13.1194(10)
_cell_length_c                   13.7931(14)
_cell_angle_alpha                108.043(3)
_cell_angle_beta                 92.324(3)
_cell_angle_gamma                109.564(3)
_cell_volume                     2038.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7994
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-AXS APEX- CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9942
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.03
_reflns_number_total             6560
_reflns_number_gt                3898
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART, (Bruker, 2004)'
_computing_cell_refinement       'Bruker SMART, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT, (Bruker, 2004)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The crystals obtained were of poor quality, which results in a weak data set
and too Low (0.91) Ratio Unique / Expected Reflections.
Due to slight anisotropy, restraints to anisotropic parameters for
C8a atom were used (ISOR instruction in SHELX97 (Sheldrick,1997).

One of the Ni complexes (Ni2) presents cis-trans disorder with the thiophenic
sulfur and Carbon atoms (S6-C8 :S6a-C8a) modelled over two positions
with sof of 57:43.

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0652P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6560
_refine_ls_number_parameters     555
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1140
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.930
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.5000 0.5000 0.0000 0.0371(3) Uani 1 2 d S . .
Ni2 Ni 1.0000 0.0000 0.0000 0.0228(3) Uani 1 2 d S . .
Fe1 Fe 0.71480(7) 0.91370(7) 0.39500(7) 0.0218(2) Uani 1 1 d . . .
Cl1 Cl 1.17068(14) 1.46823(14) 0.56449(15) 0.0449(5) Uani 1 1 d . . .
Cl2 Cl 0.47250(15) 0.76868(15) 0.82105(13) 0.0450(5) Uani 1 1 d . . .
S1 S 0.42100(15) 0.62421(15) 0.06152(16) 0.0439(5) Uani 1 1 d . . .
S2 S 0.35391(15) 0.35444(15) -0.00133(16) 0.0441(5) Uani 1 1 d . . .
S3 S 0.1786(2) 0.5793(2) 0.1057(2) 0.0797(8) Uani 1 1 d . . .
S4 S 1.01083(13) 0.09133(14) 0.16261(12) 0.0293(4) Uani 1 1 d . B .
S5 S 0.89548(13) 0.08306(14) -0.04742(12) 0.0287(4) Uani 1 1 d . . .
O1 O 0.7423(3) 1.0718(3) 0.4568(3) 0.0260(10) Uani 1 1 d . . .
O2 O 0.7552(3) 0.8971(3) 0.5206(3) 0.0282(10) Uani 1 1 d . . .
N1 N 0.8695(4) 0.9379(4) 0.3719(4) 0.0207(11) Uani 1 1 d . . .
N2 N 0.6903(4) 0.7509(4) 0.3216(4) 0.0254(12) Uani 1 1 d . . .
N3 N 0.5574(4) 0.8849(4) 0.4118(4) 0.0209(11) Uani 1 1 d . . .
N4 N 0.6648(4) 0.9214(4) 0.2617(4) 0.0220(11) Uani 1 1 d . . .
C1 C 0.2896(6) 0.5368(6) 0.0692(6) 0.0465(19) Uani 1 1 d . . .
C2 C 0.2570(6) 0.4197(6) 0.0405(6) 0.0473(19) Uani 1 1 d . . .
C3 C 0.1431(6) 0.3632(7) 0.0527(7) 0.065(3) Uani 1 1 d . . .
H3 H 0.1086 0.2829 0.0400 0.078 Uiso 1 1 calc R . .
C4 C 0.0911(7) 0.4405(8) 0.0851(9) 0.088(3) Uani 1 1 d . . .
H4 H 0.0145 0.4195 0.0952 0.105 Uiso 1 1 calc R . .
C5 C 0.9299(5) 0.1742(5) 0.1607(5) 0.0261(14) Uani 1 1 d . . .
C6 C 0.8297(6) 0.3015(6) 0.2000(6) 0.053(2) Uani 1 1 d . . .
H6 H 0.7885 0.3486 0.2298 0.064 Uiso 1 1 calc R A 1
C7 C 0.8811(5) 0.1715(5) 0.0685(5) 0.0256(14) Uani 1 1 d . B .
S6 S 0.9049(8) 0.2657(9) 0.2678(8) 0.0352(18) Uani 0.567(9) 1 d P B 1
C8 C 0.828(3) 0.257(3) 0.087(4) 0.057(16) Uani 0.567(9) 1 d P B 1
H8 H 0.7979 0.2791 0.0364 0.068 Uiso 0.567(9) 1 calc PR B 1
C8A C 0.898(4) 0.261(4) 0.250(4) 0.037(15) Uani 0.433(9) 1 d PU B 2
H8A H 0.9197 0.2812 0.3221 0.045 Uiso 0.433(9) 1 calc PR B 2
S6A S 0.7980(14) 0.2507(9) 0.0872(13) 0.036(2) Uani 0.433(9) 1 d P B 2
C10 C 0.8420(5) 1.1580(5) 0.4819(5) 0.0248(14) Uani 1 1 d . . .
C11 C 0.8455(5) 1.2699(5) 0.5300(5) 0.0329(16) Uani 1 1 d . . .
H11 H 0.7774 1.2816 0.5448 0.040 Uiso 1 1 calc R . .
C12 C 0.9445(5) 1.3635(6) 0.5564(5) 0.0352(16) Uani 1 1 d . . .
H12 H 0.9447 1.4389 0.5889 0.042 Uiso 1 1 calc R . .
C13 C 1.0435(5) 1.3474(5) 0.5356(5) 0.0323(16) Uani 1 1 d . . .
C14 C 1.0462(5) 1.2412(5) 0.4901(5) 0.0297(15) Uani 1 1 d . . .
H14 H 1.1161 1.2331 0.4769 0.036 Uiso 1 1 calc R . .
C15 C 0.9461(5) 1.1421(5) 0.4621(5) 0.0251(14) Uani 1 1 d . . .
C16 C 0.9539(5) 1.0343(5) 0.4083(5) 0.0273(15) Uani 1 1 d . . .
H16 H 1.0269 1.0331 0.3984 0.033 Uiso 1 1 calc R . .
C17 C 0.8834(5) 0.8359(5) 0.3128(5) 0.0275(15) Uani 1 1 d . . .
C18 C 0.9803(5) 0.8259(5) 0.2753(5) 0.0364(17) Uani 1 1 d . . .
H18 H 1.0460 0.8929 0.2886 0.044 Uiso 1 1 calc R . .
C19 C 0.9817(6) 0.7184(6) 0.2184(6) 0.050(2) Uani 1 1 d . . .
H19 H 1.0498 0.7132 0.1958 0.060 Uiso 1 1 calc R . .
C20 C 0.8881(6) 0.6202(6) 0.1940(6) 0.0462(19) Uani 1 1 d . . .
H20 H 0.8908 0.5482 0.1535 0.055 Uiso 1 1 calc R . .
C21 C 0.7866(5) 0.6264(5) 0.2296(5) 0.0332(16) Uani 1 1 d . . .
C22 C 0.6848(6) 0.5327(6) 0.2096(6) 0.0380(17) Uani 1 1 d . . .
H22 H 0.6813 0.4573 0.1714 0.046 Uiso 1 1 calc R . .
C23 C 0.5919(5) 0.5484(5) 0.2439(5) 0.0388(18) Uani 1 1 d . . .
H23 H 0.5234 0.4842 0.2304 0.047 Uiso 1 1 calc R . .
C24 C 0.5967(5) 0.6593(5) 0.2993(5) 0.0317(16) Uani 1 1 d . . .
H24 H 0.5301 0.6691 0.3219 0.038 Uiso 1 1 calc R . .
C25 C 0.7858(5) 0.7360(5) 0.2875(5) 0.0268(15) Uani 1 1 d . . .
C26 C 0.6863(5) 0.8687(5) 0.5851(5) 0.0259(14) Uani 1 1 d . . .
C27 C 0.7322(5) 0.8565(6) 0.6734(5) 0.0359(17) Uani 1 1 d . . .
H27 H 0.8105 0.8699 0.6842 0.043 Uiso 1 1 calc R . .
C28 C 0.6680(6) 0.8261(5) 0.7445(5) 0.0368(17) Uani 1 1 d . . .
H28 H 0.7016 0.8188 0.8035 0.044 Uiso 1 1 calc R . .
C29 C 0.5523(5) 0.8058(5) 0.7295(5) 0.0316(16) Uani 1 1 d . . .
C30 C 0.5046(5) 0.8174(5) 0.6452(5) 0.0269(14) Uani 1 1 d . . .
H30 H 0.4262 0.8037 0.6357 0.032 Uiso 1 1 calc R . .
C31 C 0.5693(5) 0.8490(5) 0.5724(4) 0.0226(14) Uani 1 1 d . . .
C32 C 0.5129(5) 0.8622(5) 0.4883(4) 0.0218(14) Uani 1 1 d . . .
H32 H 0.4359 0.8534 0.4888 0.026 Uiso 1 1 calc R . .
C33 C 0.4923(5) 0.8913(5) 0.3293(4) 0.0240(14) Uani 1 1 d . . .
C34 C 0.3798(5) 0.8782(5) 0.3186(5) 0.0309(16) Uani 1 1 d . . .
H34 H 0.3364 0.8622 0.3702 0.037 Uiso 1 1 calc R . .
C35 C 0.3294(5) 0.8886(5) 0.2310(5) 0.0338(16) Uani 1 1 d . . .
H35 H 0.2522 0.8806 0.2248 0.041 Uiso 1 1 calc R . .
C36 C 0.3885(5) 0.9096(5) 0.1559(5) 0.0311(16) Uani 1 1 d . . .
H36 H 0.3523 0.9168 0.0981 0.037 Uiso 1 1 calc R . .
C37 C 0.5029(5) 0.9212(5) 0.1612(5) 0.0272(15) Uani 1 1 d . . .
C38 C 0.5686(6) 0.9362(5) 0.0835(5) 0.0343(17) Uani 1 1 d . . .
H38 H 0.5372 0.9411 0.0223 0.041 Uiso 1 1 calc R . .
C39 C 0.6778(5) 0.9437(5) 0.0970(5) 0.0329(16) Uani 1 1 d . . .
H39 H 0.7234 0.9553 0.0457 0.039 Uiso 1 1 calc R . .
C40 C 0.7223(5) 0.9342(5) 0.1866(5) 0.0288(15) Uani 1 1 d . . .
H40 H 0.7979 0.9370 0.1935 0.035 Uiso 1 1 calc R . .
C41 C 0.5533(5) 0.9113(5) 0.2498(4) 0.0212(13) Uani 1 1 d . . .
N5 N 0.3485(6) 0.6097(7) 0.3839(8) 0.106(4) Uani 1 1 d . . .
C42 C 0.2984(8) 0.5210(10) 0.3431(8) 0.075(3) Uani 1 1 d . . .
C43 C 0.2275(11) 0.3947(8) 0.2958(9) 0.132(5) Uani 1 1 d . . .
H43A H 0.2556 0.3514 0.3299 0.198 Uiso 1 1 calc R . .
H43B H 0.2321 0.3678 0.2219 0.198 Uiso 1 1 calc R . .
H43C H 0.1489 0.3826 0.3047 0.198 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.1678(18) . ?
Ni1 S1 2.1678(18) 2_665 ?
Ni1 S2 2.1694(17) . ?
Ni1 S2 2.1694(17) 2_665 ?
Ni2 S4 2.1644(16) 2_755 ?
Ni2 S4 2.1644(16) . ?
Ni2 S5 2.1751(15) . ?
Ni2 S5 2.1751(15) 2_755 ?
Fe1 O1 1.883(4) . ?
Fe1 O2 1.883(4) . ?
Fe1 N1 1.944(5) . ?
Fe1 N3 1.950(5) . ?
Fe1 N4 1.964(5) . ?
Fe1 N2 1.968(5) . ?
Cl1 C13 1.770(6) . ?
Cl2 C29 1.738(6) . ?
S1 C1 1.712(7) . ?
S2 C2 1.746(8) . ?
S3 C4 1.713(8) . ?
S3 C1 1.726(7) . ?
S4 C5 1.736(6) . ?
S5 C7 1.719(7) . ?
O1 C10 1.331(6) . ?
O2 C26 1.324(7) . ?
N1 C16 1.289(7) . ?
N1 C17 1.407(8) . ?
N2 C24 1.320(7) . ?
N2 C25 1.373(7) . ?
N3 C32 1.285(7) . ?
N3 C33 1.421(7) . ?
N4 C40 1.314(7) . ?
N4 C41 1.380(7) . ?
C1 C2 1.369(9) . ?
C2 C3 1.436(9) . ?
C3 C4 1.363(11) . ?
C5 C7 1.378(8) . ?
C5 C8A 1.56(5) . ?
C5 S6 1.708(12) . ?
C6 C8A 1.42(5) . ?
C6 S6A 1.468(19) . ?
C6 C8 1.48(5) . ?
C6 S6 1.585(14) . ?
C7 C8 1.45(4) . ?
C7 S6A 1.690(15) . ?
C10 C11 1.396(8) . ?
C10 C15 1.434(8) . ?
C11 C12 1.371(8) . ?
C12 C13 1.374(9) . ?
C13 C14 1.352(9) . ?
C14 C15 1.416(8) . ?
C15 C16 1.417(8) . ?
C17 C18 1.388(8) . ?
C17 C25 1.406(8) . ?
C18 C19 1.393(9) . ?
C19 C20 1.366(9) . ?
C20 C21 1.420(9) . ?
C21 C22 1.400(9) . ?
C21 C25 1.416(9) . ?
C22 C23 1.347(9) . ?
C23 C24 1.398(9) . ?
C26 C27 1.406(8) . ?
C26 C31 1.418(8) . ?
C27 C28 1.371(9) . ?
C28 C29 1.401(9) . ?
C29 C30 1.363(8) . ?
C30 C31 1.398(8) . ?
C31 C32 1.425(8) . ?
C33 C34 1.382(8) . ?
C33 C41 1.410(8) . ?
C34 C35 1.410(8) . ?
C35 C36 1.348(9) . ?
C36 C37 1.410(8) . ?
C37 C38 1.408(9) . ?
C37 C41 1.419(8) . ?
C38 C39 1.362(9) . ?
C39 C40 1.397(8) . ?
N5 C42 1.071(11) . ?
C42 C43 1.506(13) . ?

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 S1 180.00(11) . 2_665 ?
S1 Ni1 S2 93.75(7) . . ?
S1 Ni1 S2 86.25(7) 2_665 . ?
S1 Ni1 S2 86.25(7) . 2_665 ?
S1 Ni1 S2 93.75(7) 2_665 2_665 ?
S2 Ni1 S2 180.00(11) . 2_665 ?
S4 Ni2 S4 180.00(10) 2_755 . ?
S4 Ni2 S5 86.95(6) 2_755 . ?
S4 Ni2 S5 93.05(6) . . ?
S4 Ni2 S5 93.05(6) 2_755 2_755 ?
S4 Ni2 S5 86.95(6) . 2_755 ?
S5 Ni2 S5 180.00(9) . 2_755 ?
O1 Fe1 O2 93.63(18) . . ?
O1 Fe1 N1 94.24(18) . . ?
O2 Fe1 N1 87.52(18) . . ?
O1 Fe1 N3 87.42(18) . . ?
O2 Fe1 N3 94.27(18) . . ?
N1 Fe1 N3 177.5(2) . . ?
O1 Fe1 N4 89.18(18) . . ?
O2 Fe1 N4 176.34(19) . . ?
N1 Fe1 N4 94.6(2) . . ?
N3 Fe1 N4 83.5(2) . . ?
O1 Fe1 N2 175.82(19) . . ?
O2 Fe1 N2 89.74(18) . . ?
N1 Fe1 N2 83.43(19) . . ?
N3 Fe1 N2 94.8(2) . . ?
N4 Fe1 N2 87.56(19) . . ?
C1 S1 Ni1 101.5(3) . . ?
C2 S2 Ni1 102.0(2) . . ?
C4 S3 C1 92.0(4) . . ?
C5 S4 Ni2 102.5(2) . . ?
C7 S5 Ni2 102.7(2) . . ?
C10 O1 Fe1 126.8(4) . . ?
C26 O2 Fe1 126.3(4) . . ?
C16 N1 C17 121.4(5) . . ?
C16 N1 Fe1 125.7(4) . . ?
C17 N1 Fe1 112.9(4) . . ?
C24 N2 C25 118.3(6) . . ?
C24 N2 Fe1 129.1(4) . . ?
C25 N2 Fe1 112.5(4) . . ?
C32 N3 C33 121.2(5) . . ?
C32 N3 Fe1 125.6(4) . . ?
C33 N3 Fe1 113.3(4) . . ?
C40 N4 C41 118.6(5) . . ?
C40 N4 Fe1 128.9(4) . . ?
C41 N4 Fe1 112.4(4) . . ?
C2 C1 S1 123.1(6) . . ?
C2 C1 S3 110.5(5) . . ?
S1 C1 S3 126.3(4) . . ?
C1 C2 C3 113.8(7) . . ?
C1 C2 S2 119.5(6) . . ?
C3 C2 S2 126.6(6) . . ?
C4 C3 C2 110.8(7) . . ?
C3 C4 S3 112.9(6) . . ?
C7 C5 C8A 107.5(19) . . ?
C7 C5 S6 114.2(6) . . ?
C8A C5 S6 7(2) . . ?
C7 C5 S4 120.8(5) . . ?
C8A C5 S4 131.7(19) . . ?
S6 C5 S4 125.0(5) . . ?
C8A C6 S6A 118(2) . . ?
C8A C6 C8 109(3) . . ?
S6A C6 C8 14(2) . . ?
C8A C6 S6 7(2) . . ?
S6A C6 S6 125.0(8) . . ?
C8 C6 S6 115.5(16) . . ?
C5 C7 C8 110(2) . . ?
C5 C7 S6A 111.7(7) . . ?
C8 C7 S6A 10.1(19) . . ?
C5 C7 S5 120.9(5) . . ?
C8 C7 S5 129(2) . . ?
S6A C7 S5 127.0(7) . . ?
C6 S6 C5 92.2(6) . . ?
C7 C8 C6 107(3) . . ?
C6 C8A C5 105(3) . . ?
C6 S6A C7 96.3(9) . . ?
O1 C10 C11 118.3(5) . . ?
O1 C10 C15 123.5(5) . . ?
C11 C10 C15 118.2(5) . . ?
C12 C11 C10 121.9(6) . . ?
C11 C12 C13 119.4(6) . . ?
C14 C13 C12 121.7(6) . . ?
C14 C13 Cl1 118.5(5) . . ?
C12 C13 Cl1 119.7(5) . . ?
C13 C14 C15 120.8(6) . . ?
C14 C15 C16 117.8(6) . . ?
C14 C15 C10 118.0(6) . . ?
C16 C15 C10 124.0(5) . . ?
N1 C16 C15 125.0(6) . . ?
C18 C17 C25 118.4(6) . . ?
C18 C17 N1 126.9(5) . . ?
C25 C17 N1 114.6(5) . . ?
C17 C18 C19 120.5(6) . . ?
C20 C19 C18 121.9(7) . . ?
C19 C20 C21 119.6(7) . . ?
C22 C21 C25 116.5(6) . . ?
C22 C21 C20 125.3(6) . . ?
C25 C21 C20 118.1(6) . . ?
C23 C22 C21 120.7(6) . . ?
C22 C23 C24 119.8(6) . . ?
N2 C24 C23 122.5(6) . . ?
N2 C25 C17 116.4(6) . . ?
N2 C25 C21 122.2(5) . . ?
C17 C25 C21 121.4(6) . . ?
O2 C26 C27 117.7(5) . . ?
O2 C26 C31 125.3(5) . . ?
C27 C26 C31 117.1(6) . . ?
C28 C27 C26 122.3(6) . . ?
C27 C28 C29 119.5(6) . . ?
C30 C29 C28 120.0(6) . . ?
C30 C29 Cl2 121.1(5) . . ?
C28 C29 Cl2 118.9(5) . . ?
C29 C30 C31 121.0(6) . . ?
C30 C31 C26 120.1(5) . . ?
C30 C31 C32 117.1(5) . . ?
C26 C31 C32 122.8(5) . . ?
N3 C32 C31 125.6(5) . . ?
C34 C33 C41 118.6(5) . . ?
C34 C33 N3 127.9(5) . . ?
C41 C33 N3 113.4(5) . . ?
C33 C34 C35 119.9(6) . . ?
C36 C35 C34 121.3(6) . . ?
C35 C36 C37 121.5(6) . . ?
C38 C37 C36 125.1(6) . . ?
C38 C37 C41 117.9(6) . . ?
C36 C37 C41 117.0(6) . . ?
C39 C38 C37 119.4(6) . . ?
C38 C39 C40 119.7(6) . . ?
N4 C40 C39 123.2(6) . . ?
N4 C41 C33 117.2(5) . . ?
N4 C41 C37 121.2(5) . . ?
C33 C41 C37 121.7(5) . . ?
N5 C42 C43 174.4(13) . . ?

_diffrn_measured_fraction_theta_max 0.911
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.911
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.102

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 63 11

_vrf_PLAT029_feni-LT             
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.91
RESPONSE:The crystals obtained were of poor quality, which results in a weak data set.
;

