# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2212

##############################################################################
#
# Manuscript B005768L
#
# On The Rational Synthesis And Properties Of Exchange-Coupled Heterotrinu...
#
# Claudio Verani, Eva Rentschler, Thomas Weyhermuller, Eckhard Bill,
# and Phalguni Chaudhuri
#
#
##############################################################################

data_2 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      '[C33 H45 Fe N10 Ni2 O6 S3], 2 MeCN' 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C37 H51 Fe N12 Ni2 O6 S3' 
_chemical_formula_weight          1029.35 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'P2(1)/c' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    14.095(2) 
_cell_length_b                    15.534(3) 
_cell_length_c                    21.134(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.38(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      4577.9(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     6370 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        'transparent parallelepiped' 
_exptl_crystal_colour             'dark red'
_exptl_crystal_size_max           0.36 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.03 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.493 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2140 
_exptl_absorpt_coefficient_mu     1.321 
_exptl_absorpt_correction_type    'not measured' 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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        'Nonius KappaCCD' 
_diffrn_measurement_method        ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             19035 
_diffrn_reflns_av_R_equivalents   0.1004 
_diffrn_reflns_av_sigmaI/netI     0.1277 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -26 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          1.46 
_diffrn_reflns_theta_max          24.00 
_reflns_number_total              7010 
_reflns_number_observed           3809 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 818 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
 are based on F, with F set to zero for negative F^2^. The observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6192 
_refine_ls_number_parameters      564 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1203 
_refine_ls_R_factor_obs           0.0529 
_refine_ls_wR_factor_all          0.1294 
_refine_ls_wR_factor_obs          0.1119 
_refine_ls_goodness_of_fit_all    0.997 
_refine_ls_goodness_of_fit_obs    1.199 
_refine_ls_restrained_S_all       0.987 
_refine_ls_restrained_S_obs       1.199 
_refine_ls_shift/esd_max          0.019 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Fe1 Fe 0.41190(6) 0.66355(5) 0.34281(4) 0.0415(3) Uani 1 d . . 
Ni1 Ni 0.22029(5) 0.53717(4) 0.23705(4) 0.0375(2) Uani 1 d . . 
Ni2 Ni 0.04278(5) 0.43350(4) 0.16880(4) 0.0399(2) Uani 1 d . . 
N50 N 0.2974(4) 0.5192(3) 0.1623(3) 0.050(2) Uani 1 d . . 
C50 C 0.3364(5) 0.5226(4) 0.1183(4) 0.055(2) Uani 1 d . . 
S50 S 0.3928(2) 0.52732(14) 0.05671(12) 0.1109(9) Uani 1 d . . 
N40 N 0.3336(4) 0.6468(3) 0.4171(3) 0.056(2) Uani 1 d . . 
C40 C 0.2777(5) 0.6089(4) 0.4393(3) 0.047(2) Uani 1 d . . 
S40 S 0.1957(2) 0.55881(13) 0.47176(11) 0.0879(7) Uani 1 d . . 
O50 O 0.1212(4) 0.5568(3) 0.3091(2) 0.0517(14) Uani 1 d . . 
H50 H 0.0801(48) 0.5287(41) 0.2957(35) 0.078 Uiso 1 d . . 
H51 H 0.1403(54) 0.5375(44) 0.3408(33) 0.078 Uiso 1 d . . 
N60 N -0.0487(4) 0.4684(3) 0.2354(3) 0.0528(15) Uani 1 d . . 
C60 C -0.1238(5) 0.4684(3) 0.2502(3) 0.048(2) Uani 1 d . . 
S60 S -0.23064(14) 0.46698(11) 0.27246(11) 0.0772(6) Uani 1 d . . 
O60 O 0.1383(3) 0.4033(3) 0.0971(2) 0.0537(14) Uani 1 d . . 
H60 H 0.1806(51) 0.4073(45) 0.1218(34) 0.081 Uiso 1 d . . 
H61 H 0.1478(46) 0.3464(38) 0.0984(30) 0.081 Uiso 1 d . . 
O1 O 0.4101(3) 0.5465(2) 0.3176(2) 0.0474(11) Uani 1 d . . 
O2 O 0.1616(3) 0.4161(2) 0.2349(2) 0.0402(10) Uani 1 d . . 
O3 O 0.1003(3) 0.5526(2) 0.1726(2) 0.0399(10) Uani 1 d . . 
O4 O 0.3091(3) 0.7067(2) 0.2850(2) 0.0537(12) Uani 1 d . . 
N1 N 0.5158(4) 0.6971(3) 0.2783(3) 0.0495(14) Uani 1 d . . 
N2 N 0.5506(3) 0.6380(3) 0.4058(2) 0.0470(13) Uani 1 d . . 
N4 N 0.3289(3) 0.4968(3) 0.3023(2) 0.0360(12) Uani 1 d . . 
N3 N 0.4533(3) 0.7966(3) 0.3774(3) 0.0458(13) Uani 1 d . . 
N5 N 0.0054(3) 0.3094(3) 0.1776(2) 0.0423(13) Uani 1 d . . 
N6 N -0.0554(3) 0.4657(3) 0.0929(2) 0.0401(12) Uani 1 d . . 
N7 N 0.2380(3) 0.6662(3) 0.2436(2) 0.0376(12) Uani 1 d . . 
C1 C 0.6161(5) 0.6739(4) 0.3061(3) 0.061(2) Uani 1 d . . 
H1A H 0.6508(5) 0.7251(4) 0.3223(3) 0.074 Uiso 1 calc R . 
H1B H 0.6490(5) 0.6487(4) 0.2733(3) 0.074 Uiso 1 calc R . 
C2 C 0.6134(5) 0.6096(4) 0.3603(3) 0.061(2) Uani 1 d . . 
H2A H 0.5910(5) 0.5545(4) 0.3424(3) 0.073 Uiso 1 calc R . 
H2B H 0.6778(5) 0.6016(4) 0.3828(3) 0.073 Uiso 1 calc R . 
C3 C 0.5876(4) 0.7177(4) 0.4409(3) 0.058(2) Uani 1 d . . 
H3A H 0.6386(4) 0.7422(4) 0.4204(3) 0.069 Uiso 1 calc R . 
H3B H 0.6141(4) 0.7029(4) 0.4845(3) 0.069 Uiso 1 calc R . 
C4 C 0.5090(5) 0.7832(4) 0.4415(3) 0.051(2) Uani 1 d . . 
H4A H 0.4661(5) 0.7642(4) 0.4707(3) 0.061 Uiso 1 calc R . 
H4B H 0.5371(5) 0.8375(4) 0.4573(3) 0.061 Uiso 1 calc R . 
C5 C 0.5126(5) 0.8389(4) 0.3332(3) 0.059(2) Uani 1 d . . 
H5A H 0.5793(5) 0.8393(4) 0.3528(3) 0.071 Uiso 1 calc R . 
H5B H 0.4921(5) 0.8982(4) 0.3260(3) 0.071 Uiso 1 calc R . 
C6 C 0.5033(5) 0.7921(4) 0.2702(3) 0.062(2) Uani 1 d . . 
H6A H 0.4405(5) 0.8038(4) 0.2463(3) 0.074 Uiso 1 calc R . 
H6B H 0.5511(5) 0.8140(4) 0.2456(3) 0.074 Uiso 1 calc R . 
C7 C 0.4882(5) 0.6535(4) 0.2159(3) 0.068(2) Uani 1 d . . 
H7A H 0.4964(5) 0.5925(4) 0.2214(3) 0.101 Uiso 1 calc R . 
H7B H 0.5281(5) 0.6739(4) 0.1859(3) 0.101 Uiso 1 calc R . 
H7C H 0.4223(5) 0.6659(4) 0.2001(3) 0.101 Uiso 1 calc R . 
C8 C 0.5420(5) 0.5675(4) 0.4523(3) 0.067(2) Uani 1 d . . 
H8A H 0.5010(5) 0.5857(4) 0.4822(3) 0.100 Uiso 1 calc R . 
H8B H 0.6044(5) 0.5539(4) 0.4749(3) 0.100 Uiso 1 calc R . 
H8C H 0.5152(5) 0.5174(4) 0.4298(3) 0.100 Uiso 1 calc R . 
C9 C 0.3686(5) 0.8494(4) 0.3830(3) 0.069(2) Uani 1 d . . 
H9A H 0.3324(5) 0.8581(4) 0.3414(3) 0.103 Uiso 1 calc R . 
H9B H 0.3886(5) 0.9041(4) 0.4015(3) 0.103 Uiso 1 calc R . 
H9C H 0.3293(5) 0.8205(4) 0.4099(3) 0.103 Uiso 1 calc R . 
C10 C 0.3387(4) 0.4209(3) 0.3262(3) 0.038(2) Uani 1 d . . 
H10 H 0.3946(4) 0.4110(3) 0.3545(3) 0.046 Uiso 1 calc R . 
C11 C 0.2741(4) 0.3492(3) 0.3148(3) 0.039(2) Uani 1 d . . 
C12 C 0.1916(4) 0.3476(3) 0.2683(3) 0.039(2) Uani 1 d . . 
C13 C 0.1377(4) 0.2689(3) 0.2607(3) 0.0357(15) Uani 1 d . . 
C14 C 0.1715(5) 0.1968(3) 0.2975(3) 0.046(2) Uani 1 d . . 
H14 H 0.1368(5) 0.1457(3) 0.2912(3) 0.055 Uiso 1 calc R . 
C15 C 0.2532(5) 0.1974(3) 0.3423(3) 0.048(2) Uani 1 d . . 
C16 C 0.3016(4) 0.2739(3) 0.3494(3) 0.043(2) Uani 1 d . . 
H16 H 0.3568(4) 0.2762(3) 0.3794(3) 0.052 Uiso 1 calc R . 
C17 C 0.2877(5) 0.1179(3) 0.3809(3) 0.067(2) Uani 1 d . . 
H17A H 0.2442(5) 0.0711(3) 0.3691(3) 0.100 Uiso 1 calc R . 
H17B H 0.2900(5) 0.1299(3) 0.4257(3) 0.100 Uiso 1 calc R . 
H17C H 0.3505(5) 0.1024(3) 0.3724(3) 0.100 Uiso 1 calc R . 
C18 C 0.0504(4) 0.2560(3) 0.2168(3) 0.041(2) Uani 1 d . . 
H18 H 0.0234(4) 0.2014(3) 0.2171(3) 0.049 Uiso 1 calc R . 
C19 C -0.0835(5) 0.2801(4) 0.1379(3) 0.059(2) Uani 1 d . . 
H19A H -0.1382(5) 0.3011(4) 0.1564(3) 0.071 Uiso 1 calc R . 
H19B H -0.0855(5) 0.2177(4) 0.1384(3) 0.071 Uiso 1 calc R . 
C20 C -0.0913(5) 0.3103(4) 0.0704(3) 0.070(2) Uani 1 d . . 
H20A H -0.0298(5) 0.3010(4) 0.0560(3) 0.084 Uiso 1 calc R . 
H20B H -0.1376(5) 0.2738(4) 0.0445(3) 0.084 Uiso 1 calc R . 
C21 C -0.1196(5) 0.4013(4) 0.0567(3) 0.068(2) Uani 1 d . . 
H21A H -0.1211(5) 0.4119(4) 0.0113(3) 0.082 Uiso 1 calc R . 
H21B H -0.1841(5) 0.4097(4) 0.0665(3) 0.082 Uiso 1 calc R . 
C22 C -0.0652(4) 0.5424(4) 0.0702(3) 0.043(2) Uani 1 d . . 
H22 H -0.1077(4) 0.5486(4) 0.0324(3) 0.052 Uiso 1 calc R . 
C23 C -0.0180(4) 0.6206(3) 0.0961(3) 0.041(2) Uani 1 d . . 
C24 C 0.0608(4) 0.6239(3) 0.1458(3) 0.038(2) Uani 1 d . . 
C25 C 0.0970(4) 0.7056(3) 0.1663(3) 0.041(2) Uani 1 d . . 
C26 C 0.0500(4) 0.7795(3) 0.1407(3) 0.045(2) Uani 1 d . . 
H26 H 0.0730(4) 0.8328(3) 0.1561(3) 0.054 Uiso 1 calc R . 
C27 C -0.0290(5) 0.7776(4) 0.0934(3) 0.046(2) Uani 1 d . . 
C28 C -0.0593(5) 0.6989(4) 0.0705(3) 0.052(2) Uani 1 d . . 
H28 H -0.1092(5) 0.6963(4) 0.0365(3) 0.063 Uiso 1 calc R . 
C29 C -0.0816(5) 0.8598(4) 0.0697(3) 0.072(2) Uani 1 d . . 
H29A H -0.0498(5) 0.9085(4) 0.0913(3) 0.108 Uiso 1 calc R . 
H29B H -0.1465(5) 0.8573(4) 0.0784(3) 0.108 Uiso 1 calc R . 
H29C H -0.0816(5) 0.8655(4) 0.0245(3) 0.108 Uiso 1 calc R . 
C30 C 0.1784(4) 0.7211(3) 0.2145(3) 0.041(2) Uani 1 d . . 
H30 H 0.1896(4) 0.7783(3) 0.2261(3) 0.049 Uiso 1 calc R . 
N80 N 0.1676(5) 0.2174(4) 0.0933(3) 0.088(2) Uani 1 d . . 
C80 C 0.1276(6) 0.1539(5) 0.0946(4) 0.073(2) Uani 1 d . . 
C81 C 0.0787(6) 0.0706(5) 0.0965(4) 0.108(3) Uani 1 d . . 
H81A H 0.0309(30) 0.0650(17) 0.0594(15) 0.162 Uiso 1 calc R . 
H81B H 0.0487(36) 0.0674(16) 0.1344(15) 0.162 Uiso 1 calc R . 
H81C H 0.1247(9) 0.0249(5) 0.0970(29) 0.162 Uiso 1 calc R . 
N90 N 0.4523(6) 0.6662(5) 0.5902(4) 0.126(3) Uani 1 d . . 
C90 C 0.3823(7) 0.6984(5) 0.5862(4) 0.077(2) Uani 1 d . . 
C91 C 0.2920(6) 0.7428(6) 0.5796(4) 0.116(3) Uani 1 d . . 
H91A H 0.2410(7) 0.7031(10) 0.5657(29) 0.173 Uiso 1 calc R . 
H91B H 0.2917(17) 0.7881(26) 0.5487(22) 0.173 Uiso 1 calc R . 
H91C H 0.2829(21) 0.7670(34) 0.6201(8) 0.173 Uiso 1 calc R . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe1 0.0376(6) 0.0355(5) 0.0501(7) 0.0005(4) 0.0017(5) -0.0064(4) 
Ni1 0.0364(5) 0.0294(4) 0.0448(6) 0.0004(4) -0.0011(4) -0.0011(3) 
Ni2 0.0403(5) 0.0319(4) 0.0453(6) -0.0008(4) -0.0010(4) -0.0018(3) 
N50 0.044(4) 0.052(3) 0.055(4) 0.000(3) 0.004(3) -0.002(3) 
C50 0.057(5) 0.040(4) 0.064(6) 0.001(4) -0.003(4) 0.004(3) 
S50 0.146(2) 0.112(2) 0.088(2) 0.0267(14) 0.064(2) 0.035(2) 
N40 0.047(4) 0.069(3) 0.055(4) 0.000(3) 0.016(3) -0.015(3) 
C40 0.051(5) 0.043(4) 0.044(5) -0.005(3) 0.002(4) -0.002(3) 
S40 0.082(2) 0.1016(15) 0.081(2) 0.0101(12) 0.0129(13) -0.0439(12) 
O50 0.052(4) 0.047(3) 0.056(4) -0.004(2) 0.006(3) -0.002(2) 
N60 0.051(4) 0.048(3) 0.061(4) -0.001(3) 0.013(3) 0.007(3) 
C60 0.063(5) 0.029(3) 0.052(5) 0.003(3) 0.007(4) 0.005(3) 
S60 0.0573(13) 0.0614(11) 0.117(2) -0.0030(11) 0.0257(13) 0.0067(9) 
O60 0.051(3) 0.054(2) 0.054(4) -0.008(2) 0.001(3) -0.001(2) 
O1 0.034(3) 0.036(2) 0.069(3) -0.007(2) -0.002(2) -0.002(2) 
O2 0.049(3) 0.025(2) 0.042(3) 0.005(2) -0.009(2) -0.001(2) 
O3 0.040(3) 0.028(2) 0.047(3) 0.001(2) -0.009(2) 0.001(2) 
O4 0.050(3) 0.036(2) 0.067(3) 0.002(2) -0.018(3) -0.003(2) 
N1 0.049(4) 0.051(3) 0.051(4) 0.000(3) 0.014(3) -0.008(3) 
N2 0.048(4) 0.045(3) 0.045(4) 0.003(3) -0.004(3) -0.005(2) 
N4 0.033(3) 0.025(2) 0.049(3) -0.001(2) 0.003(3) -0.005(2) 
N3 0.039(3) 0.042(3) 0.054(4) -0.005(3) -0.002(3) -0.001(2) 
N5 0.039(3) 0.041(3) 0.046(4) -0.002(3) 0.003(3) -0.002(2) 
N6 0.033(3) 0.036(3) 0.050(4) -0.002(3) 0.002(3) -0.004(2) 
N7 0.037(3) 0.034(3) 0.039(3) 0.001(2) -0.004(3) 0.000(2) 
C1 0.044(5) 0.071(5) 0.068(6) -0.016(4) 0.009(4) -0.009(3) 
C2 0.045(5) 0.054(4) 0.078(6) -0.012(4) -0.007(4) 0.008(3) 
C3 0.047(5) 0.063(4) 0.057(5) -0.008(4) -0.013(4) -0.008(3) 
C4 0.052(5) 0.053(4) 0.047(5) -0.013(3) 0.001(4) -0.004(3) 
C5 0.079(5) 0.041(4) 0.057(5) 0.004(3) 0.004(4) -0.017(3) 
C6 0.070(5) 0.058(4) 0.060(6) 0.010(4) 0.016(4) -0.022(4) 
C7 0.081(6) 0.084(5) 0.041(5) -0.013(4) 0.017(4) -0.018(4) 
C8 0.067(5) 0.054(4) 0.071(6) 0.015(4) -0.016(4) 0.003(3) 
C9 0.068(5) 0.049(4) 0.085(6) -0.009(4) -0.003(4) 0.002(4) 
C10 0.037(4) 0.038(4) 0.037(4) -0.001(3) -0.004(3) -0.002(3) 
C11 0.032(4) 0.029(3) 0.054(5) -0.002(3) 0.005(3) 0.005(3) 
C12 0.046(4) 0.031(3) 0.041(4) 0.001(3) 0.014(4) 0.007(3) 
C13 0.038(4) 0.027(3) 0.041(4) -0.005(3) 0.002(3) -0.003(3) 
C14 0.051(5) 0.029(3) 0.060(5) -0.003(3) 0.015(4) -0.006(3) 
C15 0.049(5) 0.030(3) 0.064(5) 0.009(3) 0.004(4) 0.003(3) 
C16 0.041(4) 0.043(4) 0.043(4) 0.006(3) -0.003(3) 0.005(3) 
C17 0.065(5) 0.050(4) 0.081(6) 0.020(4) 0.000(4) 0.007(3) 
C18 0.045(4) 0.026(3) 0.052(5) -0.001(3) 0.007(4) 0.002(3) 
C19 0.049(5) 0.052(4) 0.072(6) -0.009(4) -0.009(4) -0.013(3) 
C20 0.073(6) 0.055(4) 0.072(6) -0.016(4) -0.025(5) -0.013(4) 
C21 0.062(5) 0.052(4) 0.080(6) 0.007(4) -0.024(4) -0.011(4) 
C22 0.033(4) 0.059(4) 0.037(4) 0.000(3) 0.002(3) 0.007(3) 
C23 0.042(4) 0.037(4) 0.041(4) -0.005(3) 0.001(3) -0.002(3) 
C24 0.037(4) 0.036(4) 0.040(4) 0.003(3) 0.008(3) 0.003(3) 
C25 0.047(4) 0.035(4) 0.039(4) -0.004(3) 0.000(3) -0.005(3) 
C26 0.049(4) 0.040(4) 0.045(5) -0.003(3) 0.004(4) 0.004(3) 
C27 0.051(5) 0.044(4) 0.041(5) 0.006(3) -0.002(4) 0.002(3) 
C28 0.059(5) 0.052(4) 0.040(5) 0.003(3) -0.008(4) 0.004(3) 
C29 0.072(5) 0.055(4) 0.082(6) 0.012(4) -0.010(5) 0.021(4) 
C30 0.049(4) 0.028(3) 0.045(4) -0.001(3) 0.003(4) -0.008(3) 
N80 0.071(5) 0.095(5) 0.094(6) -0.017(5) -0.002(4) 0.023(4) 
C80 0.062(6) 0.090(6) 0.065(6) -0.004(5) 0.004(5) 0.016(5) 
C81 0.115(8) 0.113(7) 0.097(8) 0.023(6) 0.017(6) -0.021(6) 
N90 0.090(7) 0.148(7) 0.126(7) -0.035(5) -0.030(6) 0.040(5) 
C90 0.077(7) 0.088(6) 0.061(6) -0.021(5) -0.005(6) 0.000(5) 
C91 0.071(6) 0.150(8) 0.125(9) -0.066(6) 0.009(6) 0.026(6) 
 
_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 
Fe1 O4 1.878(4) . ? 
Fe1 O1 1.894(3) . ? 
Fe1 N40 2.064(5) . ? 
Fe1 N1 2.204(5) . ? 
Fe1 N2 2.235(5) . ? 
Fe1 N3 2.241(4) . ? 
Ni1 N4 2.006(5) . ? 
Ni1 N7 2.022(4) . ? 
Ni1 O3 2.026(4) . ? 
Ni1 O2 2.053(3) . ? 
Ni1 N50 2.062(6) . ? 
Ni1 O50 2.232(5) . ? 
Ni2 N5 2.014(4) . ? 
Ni2 O3 2.017(3) . ? 
Ni2 N6 2.023(5) . ? 
Ni2 O2 2.037(4) . ? 
Ni2 N60 2.113(6) . ? 
Ni2 O60 2.219(5) . ? 
N50 C50 1.148(7) . ? 
C50 S50 1.623(8) . ? 
N40 C40 1.138(7) . ? 
C40 S40 1.625(7) . ? 
N60 C60 1.147(7) . ? 
C60 S60 1.642(7) . ? 
O1 N4 1.379(5) . ? 
O2 C12 1.313(6) . ? 
O3 C24 1.329(6) . ? 
O4 N7 1.383(5) . ? 
N1 C7 1.483(7) . ? 
N1 C6 1.493(7) . ? 
N1 C1 1.494(7) . ? 
N2 C2 1.468(7) . ? 
N2 C8 1.487(7) . ? 
N2 C3 1.497(7) . ? 
N4 C10 1.283(6) . ? 
N3 C9 1.467(7) . ? 
N3 C4 1.480(7) . ? 
N3 C5 1.493(7) . ? 
N5 C18 1.274(6) . ? 
N5 C19 1.474(7) . ? 
N6 C22 1.284(6) . ? 
N6 C21 1.485(7) . ? 
N7 C30 1.288(6) . ? 
C1 C2 1.524(8) . ? 
C3 C4 1.506(8) . ? 
C5 C6 1.506(8) . ? 
C10 C11 1.436(7) . ? 
C11 C16 1.404(7) . ? 
C11 C12 1.409(7) . ? 
C12 C13 1.435(7) . ? 
C13 C14 1.406(7) . ? 
C13 C18 1.444(7) . ? 
C14 C15 1.381(8) . ? 
C15 C16 1.367(7) . ? 
C15 C17 1.521(7) . ? 
C19 C20 1.491(8) . ? 
C20 C21 1.486(8) . ? 
C22 C23 1.454(7) . ? 
C23 C24 1.414(7) . ? 
C23 C28 1.420(7) . ? 
C24 C25 1.412(7) . ? 
C25 C26 1.395(7) . ? 
C25 C30 1.439(7) . ? 
C26 C27 1.384(7) . ? 
C27 C28 1.360(7) . ? 
C27 C29 1.525(7) . ? 
N80 C80 1.139(8) . ? 
C80 C81 1.469(10) . ? 
N90 C90 1.098(9) . ? 
C90 C91 1.437(10) . ? 
 
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 
O4 Fe1 O1 100.5(2) . . ? 
O4 Fe1 N40 95.3(2) . . ? 
O1 Fe1 N40 96.1(2) . . ? 
O4 Fe1 N1 91.9(2) . . ? 
O1 Fe1 N1 92.1(2) . . ? 
N40 Fe1 N1 168.0(2) . . ? 
O4 Fe1 N2 167.5(2) . . ? 
O1 Fe1 N2 88.4(2) . . ? 
N40 Fe1 N2 92.4(2) . . ? 
N1 Fe1 N2 78.9(2) . . ? 
O4 Fe1 N3 91.3(2) . . ? 
O1 Fe1 N3 165.8(2) . . ? 
N40 Fe1 N3 90.6(2) . . ? 
N1 Fe1 N3 79.5(2) . . ? 
N2 Fe1 N3 78.8(2) . . ? 
N4 Ni1 N7 100.9(2) . . ? 
N4 Ni1 O3 168.06(15) . . ? 
N7 Ni1 O3 90.6(2) . . ? 
N4 Ni1 O2 89.6(2) . . ? 
N7 Ni1 O2 162.8(2) . . ? 
O3 Ni1 O2 78.42(14) . . ? 
N4 Ni1 N50 92.8(2) . . ? 
N7 Ni1 N50 96.5(2) . . ? 
O3 Ni1 N50 89.0(2) . . ? 
O2 Ni1 N50 96.6(2) . . ? 
N4 Ni1 O50 93.7(2) . . ? 
N7 Ni1 O50 84.3(2) . . ? 
O3 Ni1 O50 84.2(2) . . ? 
O2 Ni1 O50 81.41(15) . . ? 
N50 Ni1 O50 173.2(2) . . ? 
N5 Ni2 O3 169.5(2) . . ? 
N5 Ni2 N6 98.8(2) . . ? 
O3 Ni2 N6 91.7(2) . . ? 
N5 Ni2 O2 90.5(2) . . ? 
O3 Ni2 O2 79.00(13) . . ? 
N6 Ni2 O2 167.4(2) . . ? 
N5 Ni2 N60 89.5(2) . . ? 
O3 Ni2 N60 91.1(2) . . ? 
N6 Ni2 N60 92.9(2) . . ? 
O2 Ni2 N60 95.7(2) . . ? 
N5 Ni2 O60 93.1(2) . . ? 
O3 Ni2 O60 86.6(2) . . ? 
N6 Ni2 O60 85.6(2) . . ? 
O2 Ni2 O60 85.4(2) . . ? 
N60 Ni2 O60 177.2(2) . . ? 
C50 N50 Ni1 169.0(5) . . ? 
N50 C50 S50 179.2(7) . . ? 
C40 N40 Fe1 149.1(5) . . ? 
N40 C40 S40 177.4(6) . . ? 
C60 N60 Ni2 149.2(6) . . ? 
N60 C60 S60 178.9(6) . . ? 
N4 O1 Fe1 125.4(3) . . ? 
C12 O2 Ni2 130.2(3) . . ? 
C12 O2 Ni1 129.3(4) . . ? 
Ni2 O2 Ni1 100.48(15) . . ? 
C24 O3 Ni2 127.4(3) . . ? 
C24 O3 Ni1 130.0(3) . . ? 
Ni2 O3 Ni1 102.08(15) . . ? 
N7 O4 Fe1 132.0(3) . . ? 
C7 N1 C6 109.8(5) . . ? 
C7 N1 C1 110.5(5) . . ? 
C6 N1 C1 111.9(5) . . ? 
C7 N1 Fe1 109.2(4) . . ? 
C6 N1 Fe1 103.1(4) . . ? 
C1 N1 Fe1 112.1(4) . . ? 
C2 N2 C8 109.1(5) . . ? 
C2 N2 C3 111.9(5) . . ? 
C8 N2 C3 109.8(5) . . ? 
C2 N2 Fe1 102.8(4) . . ? 
C8 N2 Fe1 112.1(4) . . ? 
C3 N2 Fe1 111.1(3) . . ? 
C10 N4 O1 112.6(4) . . ? 
C10 N4 Ni1 125.8(4) . . ? 
O1 N4 Ni1 120.7(3) . . ? 
C9 N3 C4 109.5(5) . . ? 
C9 N3 C5 110.0(5) . . ? 
C4 N3 C5 111.3(5) . . ? 
C9 N3 Fe1 111.4(4) . . ? 
C4 N3 Fe1 104.3(3) . . ? 
C5 N3 Fe1 110.2(3) . . ? 
C18 N5 C19 118.1(5) . . ? 
C18 N5 Ni2 124.8(4) . . ? 
C19 N5 Ni2 117.1(4) . . ? 
C22 N6 C21 114.1(5) . . ? 
C22 N6 Ni2 123.4(4) . . ? 
C21 N6 Ni2 122.5(4) . . ? 
C30 N7 O4 111.3(4) . . ? 
C30 N7 Ni1 124.0(4) . . ? 
O4 N7 Ni1 124.4(3) . . ? 
N1 C1 C2 109.1(5) . . ? 
N2 C2 C1 112.3(5) . . ? 
N2 C3 C4 111.1(5) . . ? 
N3 C4 C3 112.3(5) . . ? 
N3 C5 C6 110.8(5) . . ? 
N1 C6 C5 112.4(5) . . ? 
N4 C10 C11 128.2(5) . . ? 
C16 C11 C12 119.0(5) . . ? 
C16 C11 C10 116.0(5) . . ? 
C12 C11 C10 124.8(5) . . ? 
O2 C12 C11 121.9(5) . . ? 
O2 C12 C13 120.4(5) . . ? 
C11 C12 C13 117.6(5) . . ? 
C14 C13 C12 119.1(5) . . ? 
C14 C13 C18 115.6(5) . . ? 
C12 C13 C18 125.3(5) . . ? 
C15 C14 C13 123.6(5) . . ? 
C16 C15 C14 115.8(5) . . ? 
C16 C15 C17 122.2(6) . . ? 
C14 C15 C17 122.1(5) . . ? 
C15 C16 C11 124.9(6) . . ? 
N5 C18 C13 128.7(5) . . ? 
N5 C19 C20 112.7(5) . . ? 
C21 C20 C19 117.8(6) . . ? 
N6 C21 C20 114.5(5) . . ? 
N6 C22 C23 128.0(6) . . ? 
C24 C23 C28 119.0(5) . . ? 
C24 C23 C22 125.2(5) . . ? 
C28 C23 C22 115.7(5) . . ? 
O3 C24 C25 120.5(5) . . ? 
O3 C24 C23 121.4(5) . . ? 
C25 C24 C23 118.1(5) . . ? 
C26 C25 C24 119.3(6) . . ? 
C26 C25 C30 115.0(5) . . ? 
C24 C25 C30 125.7(5) . . ? 
C27 C26 C25 123.4(5) . . ? 
C28 C27 C26 117.0(5) . . ? 
C28 C27 C29 121.6(6) . . ? 
C26 C27 C29 121.4(5) . . ? 
C27 C28 C23 123.0(6) . . ? 
N7 C30 C25 128.6(5) . . ? 
N80 C80 C81 178.3(9) . . ? 
N90 C90 C91 178.1(11) . . ? 
 
_refine_diff_density_max    0.534 
_refine_diff_density_min   -0.375 
_refine_diff_density_rms    0.081 

#===END