# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001
# CCDC Number: 440/243

data_c2c 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H68 Fe N18 Ni2 O8' 
_chemical_formula_weight          982.29 
 
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' 
 '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    C2/c 
 
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' 
 
_cell_length_a                    24.684(4) 
_cell_length_b                    15.202(2) 
_cell_length_c                    25.368(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  97.780(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      9432(2) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     CCD
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.384 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4160 
_exptl_absorpt_coefficient_mu     1.156 
_exptl_absorpt_correction_type    SADABS 
_exptl_absorpt_correction_T_min   0.684 
_exptl_absorpt_correction_T_max   1.000 
_exptl_absorpt_process_details    ? 
 
_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_type   'Smart CCD '
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8215 
_diffrn_reflns_av_R_equivalents   0.0578 
_diffrn_reflns_av_sigmaI/netI     0.0591 
_diffrn_reflns_limit_h_min        -29 
_diffrn_reflns_limit_h_max        29 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        30 
_diffrn_reflns_theta_min          1.67 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              8215 
_reflns_number_gt                 5224 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness 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 threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+158.8493P] 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     geom 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.000058(19) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          8215 
_refine_ls_number_parameters      511 
_refine_ls_number_restraints      74 
_refine_ls_R_factor_all           0.1235 
_refine_ls_R_factor_gt            0.0789 
_refine_ls_wR_factor_ref          0.2047 
_refine_ls_wR_factor_gt           0.1783 
_refine_ls_goodness_of_fit_ref    1.035 
_refine_ls_restrained_S_all       1.036 
_refine_ls_shift/su_max           0.028 
_refine_ls_shift/su_mean          0.002 
 
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 
Fe1 Fe 0.153004(18) 0.17319(3) 0.152000(17) 0.03028(12) Uani 1 1 d . . . 
Ni1 Ni 0.271102(19) -0.08495(3) 0.220358(19) 0.04577(13) Uani 1 1 d . . . 
Ni2 Ni 0.2500 0.2500 0.0000 0.03942(17) Uani 1 2 d S . . 
Ni3 Ni 0.0000 0.09533(6) 0.2500 0.0564(2) Uani 1 2 d S . . 
N1 N 0.10977(16) 0.0533(3) 0.05856(13) 0.0738(12) Uani 1 1 d . . . 
N2 N 0.06121(15) 0.3066(3) 0.11999(16) 0.0829(14) Uani 1 1 d . . . 
N3 N 0.22748(13) 0.2518(2) 0.07716(11) 0.0491(9) Uani 1 1 d . . . 
N4 N 0.30367(14) -0.1995(2) 0.25901(13) 0.0584(10) Uani 1 1 d . . . 
N5 N 0.07801(13) 0.0941(3) 0.22508(12) 0.0616(11) Uani 1 1 d . . . 
N6 N 0.23849(14) 0.0318(2) 0.18426(13) 0.0577(10) Uani 1 1 d . . . 
N8 N 0.29728(14) 0.1401(2) 0.01731(13) 0.0569(10) Uani 1 1 d . . . 
H8A H 0.3165 0.1315 -0.0099 0.080 Uiso 1 1 d R . . 
N9 N 0.31305(13) 0.3372(2) 0.02189(12) 0.0550(10) Uani 1 1 d . . . 
H9C H 0.3332 0.3408 -0.0051 0.080 Uiso 1 1 d R . . 
N10 N 0.2463(2) -0.1505(3) 0.1485(2) 0.116(2) Uani 1 1 d . . . 
H10C H 0.2224 -0.1153 0.1286 0.080 Uiso 1 1 d R . . 
N11 N 0.3020(2) -0.0158(3) 0.2910(3) 0.127(2) Uani 1 1 d . . . 
H11C H 0.3266 -0.0506 0.3104 0.080 Uiso 1 1 d R . . 
N12 N 0.34217(15) -0.0693(3) 0.18810(17) 0.0935(14) Uani 1 1 d . . . 
H12C H 0.3641 -0.1124 0.2030 0.080 Uiso 1 1 d R . . 
N13 N 0.20064(16) -0.0959(3) 0.25583(19) 0.0982(15) Uani 1 1 d . . . 
H13C H 0.1768 -0.0542 0.2424 0.080 Uiso 1 1 d R . . 
C1 C 0.18042(13) 0.2516(2) 0.20786(13) 0.0382(9) Uani 1 1 d . . . 
C2 C 0.12481(14) 0.0992(3) 0.09407(13) 0.0442(10) Uani 1 1 d . . . 
C3 C 0.10707(13) 0.1201(3) 0.19732(13) 0.0410(10) Uani 1 1 d . . . 
C4 C 0.09601(15) 0.2567(3) 0.13175(15) 0.0516(12) Uani 1 1 d . . . 
C5 C 0.19912(13) 0.2256(2) 0.10672(12) 0.0342(9) Uani 1 1 d . . . 
C6 C 0.20742(13) 0.0875(2) 0.17252(12) 0.0358(9) Uani 1 1 d . . . 
C7 C 0.2862(2) 0.4225(3) 0.02710(17) 0.0665(14) Uani 1 1 d . . . 
H7A H 0.3121 0.4693 0.0257 0.080 Uiso 1 1 d R . . 
H7B H 0.2723 0.4258 0.0606 0.080 Uiso 1 1 d R . . 
C8 C 0.2428(2) 0.4341(3) -0.01820(17) 0.0676(14) Uani 1 1 d . . . 
H8B H 0.2572 0.4351 -0.0515 0.080 Uiso 1 1 d R . . 
H8C H 0.2239 0.4885 -0.0146 0.080 Uiso 1 1 d R . . 
C9 C 0.35130(18) 0.3065(3) 0.06933(16) 0.0713(15) Uani 1 1 d . . . 
H9A H 0.3305 0.3049 0.0986 0.080 Uiso 1 1 d R . . 
H9B H 0.3799 0.3490 0.0777 0.080 Uiso 1 1 d R . . 
C10 C 0.33816(19) 0.1476(3) 0.06539(17) 0.0682(15) Uani 1 1 d . . . 
H10A H 0.3591 0.0943 0.0700 0.080 Uiso 1 1 d R . . 
H10B H 0.3184 0.1535 0.0953 0.080 Uiso 1 1 d R . . 
C11 C 0.3329(3) 0.0658(6) 0.2789(4) 0.166(3) Uiso 1 1 d . . . 
H11A H 0.3436 0.0950 0.3122 0.080 Uiso 1 1 d R . . 
H11B H 0.3083 0.1034 0.2566 0.080 Uiso 1 1 d R . . 
C12 C 0.2502(3) -0.0016(5) 0.3217(3) 0.132(3) Uani 1 1 d . . . 
H12A H 0.2301 0.0499 0.3088 0.080 Uiso 1 1 d R . . 
H12B H 0.2634 0.0060 0.3588 0.080 Uiso 1 1 d R . . 
C13 C 0.2198(2) -0.0749(3) 0.31556(18) 0.0857(16) Uani 1 1 d . . . 
H13A H 0.2401 -0.1244 0.3313 0.080 Uiso 1 1 d R . . 
H13B H 0.1880 -0.0679 0.3332 0.080 Uiso 1 1 d R . . 
C14 C 0.1756(2) -0.1764(5) 0.2457(2) 0.113(3) Uani 1 1 d . C . 
H14A H 0.1425 -0.1784 0.2617 0.080 Uiso 1 1 d R . . 
H14C H 0.2000 -0.2190 0.2640 0.080 Uiso 1 1 d R . . 
C15 C 0.2153(3) -0.2077(7) 0.1666(3) 0.197(5) Uani 1 1 d . C . 
H15A H 0.2405 -0.2358 0.1936 0.080 Uiso 1 1 d R . . 
H15B H 0.2087 -0.2492 0.1379 0.080 Uiso 1 1 d R . . 
C16 C 0.2927(2) -0.1649(5) 0.1230(3) 0.122(3) Uani 1 1 d . . . 
H16A H 0.2811 -0.1682 0.0854 0.080 Uiso 1 1 d R . . 
H16B H 0.3109 -0.2190 0.1339 0.080 Uiso 1 1 d R . . 
C17 C 0.3262(3) -0.0978(4) 0.1294(2) 0.1302(19) Uani 1 1 d U . . 
H17A H 0.3592 -0.1138 0.1157 0.080 Uiso 1 1 d R . . 
H17B H 0.3112 -0.0478 0.1095 0.080 Uiso 1 1 d R . . 
C18 C 0.3711(3) 0.0006(8) 0.2003(3) 0.204(4) Uani 1 1 d U . . 
H18A H 0.3545 0.0456 0.1770 0.080 Uiso 1 1 d R . . 
H18B H 0.4071 -0.0092 0.1910 0.080 Uiso 1 1 d R . . 
N14 N 0.02200(13) 0.2015(3) 0.30167(13) 0.0758(14) Uani 1 1 d D . . 
H14B H -0.0051 0.2089 0.3217 0.080 Uiso 1 1 d R . . 
C21 C 0.0236(2) 0.2789(3) 0.2696(2) 0.098(2) Uani 1 1 d D . . 
H21A H 0.0567 0.2798 0.2535 0.080 Uiso 1 1 d R . . 
H21B H 0.0232 0.3295 0.2921 0.080 Uiso 1 1 d R . . 
N7 N 0.02444(18) 0.0030(3) 0.30694(18) 0.1272(14) Uani 1 1 d D . . 
H7C H -0.0034 -0.0017 0.3263 0.080 Uiso 1 1 d R . . 
C19 C 0.0207(4) -0.0742(4) 0.2763(3) 0.250(3) Uani 1 1 d DU . . 
H19A H 0.0127 -0.1230 0.2980 0.080 Uiso 1 1 d R . . 
H19B H 0.0562 -0.0842 0.2661 0.080 Uiso 1 1 d R . . 
C20 C 0.0742(2) 0.0333(4) 0.3475(2) 0.107(2) Uani 1 1 d . . . 
H20A H 0.1061 0.0288 0.3299 0.080 Uiso 1 1 d R . . 
H20B H 0.0784 -0.0082 0.3763 0.080 Uiso 1 1 d R . . 
C22 C 0.0735(2) 0.1888(5) 0.3383(2) 0.099(2) Uani 1 1 d . . . 
H22A H 0.0794 0.2402 0.3602 0.080 Uiso 1 1 d R . . 
H22B H 0.1035 0.1843 0.3179 0.080 Uiso 1 1 d R . . 
N15 N 0.07301(16) 0.1172(3) 0.36957(17) 0.0896(15) Uani 1 1 d D . . 
C23 C 0.0328(2) 0.1166(5) 0.40901(17) 0.123(3) Uani 1 1 d DU A . 
H23A H -0.0018 0.0983 0.3904 0.080 Uiso 1 1 d R . . 
H23B H 0.0288 0.1769 0.4191 0.080 Uiso 1 1 d R . . 
C24 C 0.0474(2) 0.0722(4) 0.4577(2) 0.114(2) Uani 1 1 d D . . 
O1 O 0.0996(2) 0.0748(5) 0.4790(2) 0.083(2) Uani 0.50 1 d PD A 1 
O1' O 0.0566(4) -0.0084(6) 0.4582(3) 0.115(3) Uani 0.50 1 d P A 2 
N18 N 0.37447(14) 0.2209(3) 0.06445(14) 0.0729(13) Uani 1 1 d D . . 
C25 C 0.40930(19) 0.2166(5) 0.0222(2) 0.108(2) Uani 1 1 d D B . 
H25A H 0.3884 0.2342 -0.0108 0.080 Uiso 1 1 d R . . 
H25B H 0.4186 0.1557 0.0188 0.080 Uiso 1 1 d R . . 
C26 C 0.4590(4) 0.2683(9) 0.0323(4) 0.300 Uiso 1 1 d D . . 
O2 O 0.4863(6) 0.2545(14) 0.0821(5) 0.297(9) Uiso 0.50 1 d PD B 1 
O2' O 0.5544(6) 0.2424(10) 0.1168(6) 0.213(6) Uiso 0.50 1 d P . 2 
N17 N 0.37938(19) 0.0374(5) 0.2586(3) 0.214(4) Uani 1 1 d DU . . 
C29 C 0.4230(3) -0.0108(6) 0.2907(2) 0.228(5) Uiso 1 1 d D . . 
C30 C 0.4554(4) -0.0122(3) 0.3473(3) 0.300 Uiso 1 1 d D . . 
O4 O 0.4641(4) 0.0813(4) 0.3465(4) 0.300 Uiso 1 1 d D . . 
N16 N 0.16508(15) -0.1971(3) 0.1874(3) 0.200(4) Uani 1 1 d DU . . 
C27 C 0.1338(3) -0.1154(4) 0.1777(3) 0.197(9) Uiso 0.50 1 d PD C 1 
C27' C 0.1086(2) -0.2028(4) 0.1605(4) 0.185(8) Uiso 0.50 1 d PD . 2 
C28 C 0.0881(2) -0.1194(4) 0.1296(3) 0.300 Uiso 1 1 d D . . 
O3 O 0.03742(19) -0.0825(5) 0.1031(2) 0.194(3) Uani 1 1 d D C . 
O1W O 0.4297(4) 0.2079(6) 0.1776(3) 0.264(4) Uani 1 1 d U . . 
O2W O 0.2823(15) 0.154(2) 0.4668(14) 0.385(17) Uiso 0.40 1 d P D 1 
O2W' O 0.1976(7) 0.1401(11) 0.4181(7) 0.276(7) Uiso 0.60 1 d P E 2 
O3W O 0.1426(5) 0.4502(8) 0.0787(5) 0.340(6) Uiso 1 1 d . . . 
O4W O 0.1826(5) -0.3093(9) 0.2810(6) 0.207(7) Uani 0.50 1 d PU . . 
O4W' O 0.5287(4) -0.0856(8) 0.3988(6) 0.336(5) Uani 0.50 1 d PU . . 
 
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 0.0287(2) 0.0377(2) 0.0265(2) -0.0013(2) 0.01140(16) -0.0014(2) 
Ni1 0.0502(2) 0.0430(3) 0.0483(2) 0.0145(2) 0.0223(2) 0.0125(2) 
Ni2 0.0477(3) 0.0430(3) 0.0305(3) 0.0062(3) 0.0160(3) -0.0075(3) 
Ni3 0.0452(3) 0.0864(5) 0.0443(3) 0.000 0.0298(3) 0.000 
N1 0.086(2) 0.096(3) 0.0413(18) -0.0167(19) 0.0149(17) -0.035(2) 
N2 0.061(2) 0.105(3) 0.084(3) 0.020(2) 0.016(2) 0.036(2) 
N3 0.0568(17) 0.0544(19) 0.0385(15) 0.0075(15) 0.0149(14) -0.0070(16) 
N4 0.0622(19) 0.0548(19) 0.0608(19) 0.0215(16) 0.0176(16) 0.0137(17) 
N5 0.0473(16) 0.094(3) 0.0490(17) 0.0057(18) 0.0267(14) -0.0073(18) 
N6 0.0626(19) 0.0495(19) 0.0658(19) 0.0212(16) 0.0265(16) 0.0123(16) 
N8 0.0662(19) 0.062(2) 0.0466(17) 0.0100(16) 0.0221(15) 0.0074(17) 
N9 0.0664(18) 0.064(2) 0.0393(15) 0.0017(15) 0.0236(14) -0.0206(17) 
N10 0.118(4) 0.068(3) 0.166(5) 0.018(3) 0.032(4) 0.021(3) 
N11 0.148(4) 0.041(2) 0.193(5) -0.012(3) 0.028(4) 0.023(3) 
N12 0.062(2) 0.110(3) 0.117(3) 0.068(2) 0.041(2) 0.031(2) 
N13 0.058(2) 0.091(3) 0.147(3) 0.075(2) 0.020(2) 0.011(2) 
C1 0.0370(16) 0.0369(18) 0.0436(18) 0.0019(16) 0.0155(14) 0.0023(15) 
C2 0.0427(18) 0.063(2) 0.0277(16) 0.0011(17) 0.0092(14) -0.0175(17) 
C3 0.0330(16) 0.063(2) 0.0288(16) -0.0005(16) 0.0125(13) 0.0028(17) 
C4 0.0442(19) 0.061(2) 0.051(2) 0.003(2) 0.0120(17) 0.0026(19) 
C5 0.0372(16) 0.0383(18) 0.0280(15) 0.0016(14) 0.0069(14) 0.0031(15) 
C6 0.0430(16) 0.0338(17) 0.0347(16) 0.0062(15) 0.0200(13) -0.0030(15) 
C7 0.094(3) 0.053(2) 0.057(2) -0.005(2) 0.025(2) -0.019(2) 
C8 0.100(3) 0.044(2) 0.066(2) 0.013(2) 0.034(2) 0.004(2) 
C9 0.063(2) 0.107(4) 0.044(2) -0.006(2) 0.0095(19) -0.035(2) 
C10 0.070(3) 0.077(3) 0.058(2) 0.015(2) 0.011(2) 0.015(2) 
C12 0.121(5) 0.133(5) 0.149(5) -0.058(4) 0.041(4) 0.014(4) 
C13 0.134(4) 0.064(3) 0.072(3) 0.003(2) 0.059(2) 0.023(3) 
C14 0.085(4) 0.161(6) 0.098(4) -0.019(4) 0.028(3) -0.011(4) 
C15 0.133(5) 0.384(13) 0.065(4) 0.011(6) -0.015(4) 0.096(7) 
C16 0.097(4) 0.121(5) 0.161(5) -0.013(4) 0.061(4) 0.020(4) 
C17 0.209(4) 0.085(4) 0.130(3) 0.018(3) 0.142(2) 0.023(4) 
C18 0.085(4) 0.371(12) 0.168(6) 0.020(8) 0.058(4) -0.040(6) 
N14 0.0382(17) 0.142(4) 0.0486(18) -0.019(2) 0.0112(15) 0.011(2) 
C21 0.099(4) 0.091(4) 0.115(4) 0.000(3) 0.051(3) -0.009(3) 
N7 0.153(2) 0.097(3) 0.164(3) 0.061(2) 0.1382(19) 0.049(2) 
C19 0.343(5) 0.106(4) 0.373(6) 0.116(4) 0.312(4) 0.084(5) 
C20 0.073(3) 0.130(4) 0.117(4) 0.059(3) 0.010(3) 0.044(3) 
C22 0.064(3) 0.168(6) 0.069(3) -0.001(4) 0.020(2) -0.010(4) 
N15 0.067(2) 0.114(3) 0.091(3) 0.023(3) 0.023(2) 0.028(2) 
C23 0.080(3) 0.245(8) 0.049(3) 0.011(4) 0.023(2) 0.040(4) 
C24 0.176(5) 0.103(4) 0.076(3) 0.030(3) 0.057(3) 0.029(4) 
O1 0.060(3) 0.136(5) 0.052(3) 0.047(3) 0.003(3) 0.011(4) 
O1' 0.158(7) 0.129(7) 0.068(4) 0.017(5) 0.048(4) 0.033(6) 
N18 0.055(2) 0.105(3) 0.060(2) 0.005(2) 0.0096(17) 0.007(2) 
C25 0.065(3) 0.157(6) 0.104(4) 0.012(4) 0.020(3) 0.008(4) 
N17 0.069(3) 0.402(11) 0.174(6) -0.034(7) 0.025(4) -0.002(6) 
N16 0.064(3) 0.300(9) 0.244(7) -0.115(6) 0.047(4) -0.032(5) 
O3 0.163(5) 0.270(8) 0.152(5) 0.024(5) 0.039(4) 0.006(5) 
O1W 0.298(9) 0.216(7) 0.244(7) -0.055(6) -0.080(7) -0.002(7) 
O4W 0.159(10) 0.165(10) 0.283(15) 0.042(11) -0.024(11) -0.014(9) 
O4W' 0.153(5) 0.371(8) 0.529(13) -0.358(8) 0.214(6) -0.206(5) 
 
_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 C6 1.893(3) . ? 
Fe1 C5 1.898(3) . ? 
Fe1 C3 1.901(4) . ? 
Fe1 C1 1.905(3) . ? 
Fe1 C2 1.906(4) . ? 
Fe1 C4 1.913(4) . ? 
Ni1 N12 2.047(4) . ? 
Ni1 N13 2.070(4) . ? 
Ni1 N10 2.095(6) . ? 
Ni1 N4 2.104(3) . ? 
Ni1 N6 2.107(3) . ? 
Ni1 N11 2.127(6) . ? 
Ni2 N8 2.051(3) . ? 
Ni2 N8 2.051(3) 7 ? 
Ni2 N9 2.062(3) . ? 
Ni2 N9 2.062(3) 7 ? 
Ni2 N3 2.106(3) . ? 
Ni2 N3 2.106(3) 7 ? 
Ni3 N7 2.046(4) . ? 
Ni3 N7 2.046(4) 2 ? 
Ni3 N14 2.104(4) . ? 
Ni3 N14 2.104(4) 2 ? 
Ni3 N5 2.107(3) 2 ? 
Ni3 N5 2.107(3) . ? 
N1 C2 1.159(5) . ? 
N2 C4 1.155(5) . ? 
N3 C5 1.163(4) . ? 
N4 C1 1.150(5) 4_545 ? 
N5 C3 1.141(5) . ? 
N6 C6 1.154(5) . ? 
N8 C10 1.479(5) . ? 
N8 C8 1.502(6) 7 ? 
N9 C7 1.472(6) . ? 
N9 C9 1.500(5) . ? 
N10 C15 1.284(11) . ? 
N10 C16 1.405(8) . ? 
N11 C11 1.508(10) . ? 
N11 C12 1.599(9) . ? 
N12 C18 1.296(11) . ? 
N12 C17 1.549(7) . ? 
N13 C14 1.380(8) . ? 
N13 C13 1.558(7) . ? 
C1 N4 1.150(5) 4 ? 
C7 C8 1.471(6) . ? 
C8 N8 1.502(6) 7 ? 
C9 N18 1.433(7) . ? 
C10 N18 1.432(6) . ? 
C11 N17 1.390(10) . ? 
C12 C13 1.340(8) . ? 
C14 N16 1.500(9) . ? 
C15 N16 1.421(9) . ? 
C16 C17 1.310(9) . ? 
C18 N17 1.568(11) . ? 
N14 C21 1.434(6) . ? 
N14 C22 1.482(6) . ? 
C21 C21 1.425(10) 2 ? 
N7 C19 1.404(7) . ? 
N7 C20 1.562(7) . ? 
C19 C19 1.564(16) 2 ? 
C20 N15 1.394(8) . ? 
C22 N15 1.348(8) . ? 
N15 C23 1.501(6) . ? 
C23 C24 1.411(7) . ? 
C24 O1' 1.245(11) . ? 
C24 O1 1.329(8) . ? 
N18 C25 1.464(6) . ? 
C25 C26 1.450(11) . ? 
C26 O2 1.364(13) . ? 
N17 C29 1.456(7) . ? 
C29 C30 1.547(7) . ? 
C30 O4 1.437(7) . ? 
N16 C27 1.466(7) . ? 
N16 C27' 1.469(6) . ? 
C27 C28 1.547(7) . ? 
C27' C28 1.540(7) . ? 
C28 O3 1.451(6) . ? 
 
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 
C6 Fe1 C5 89.65(14) . . ? 
C6 Fe1 C3 90.02(15) . . ? 
C5 Fe1 C3 179.65(16) . . ? 
C6 Fe1 C1 93.37(14) . . ? 
C5 Fe1 C1 90.33(14) . . ? 
C3 Fe1 C1 89.83(15) . . ? 
C6 Fe1 C2 88.69(15) . . ? 
C5 Fe1 C2 88.14(14) . . ? 
C3 Fe1 C2 91.72(15) . . ? 
C1 Fe1 C2 177.43(16) . . ? 
C6 Fe1 C4 177.88(16) . . ? 
C5 Fe1 C4 92.21(16) . . ? 
C3 Fe1 C4 88.12(16) . . ? 
C1 Fe1 C4 87.64(16) . . ? 
C2 Fe1 C4 90.35(16) . . ? 
N12 Ni1 N13 177.09(18) . . ? 
N12 Ni1 N10 82.7(2) . . ? 
N13 Ni1 N10 100.2(2) . . ? 
N12 Ni1 N4 89.32(15) . . ? 
N13 Ni1 N4 91.21(15) . . ? 
N10 Ni1 N4 93.45(16) . . ? 
N12 Ni1 N6 91.51(15) . . ? 
N13 Ni1 N6 87.87(15) . . ? 
N10 Ni1 N6 88.44(16) . . ? 
N4 Ni1 N6 178.01(14) . . ? 
N12 Ni1 N11 92.9(2) . . ? 
N13 Ni1 N11 84.3(2) . . ? 
N10 Ni1 N11 175.5(2) . . ? 
N4 Ni1 N11 86.90(16) . . ? 
N6 Ni1 N11 91.25(16) . . ? 
N8 Ni2 N8 180.0(2) . 7 ? 
N8 Ni2 N9 94.52(13) . . ? 
N8 Ni2 N9 85.48(13) 7 . ? 
N8 Ni2 N9 85.48(13) . 7 ? 
N8 Ni2 N9 94.52(13) 7 7 ? 
N9 Ni2 N9 180.00(13) . 7 ? 
N8 Ni2 N3 91.48(13) . . ? 
N8 Ni2 N3 88.52(13) 7 . ? 
N9 Ni2 N3 91.48(12) . . ? 
N9 Ni2 N3 88.52(12) 7 . ? 
N8 Ni2 N3 88.52(13) . 7 ? 
N8 Ni2 N3 91.48(13) 7 7 ? 
N9 Ni2 N3 88.52(12) . 7 ? 
N9 Ni2 N3 91.48(12) 7 7 ? 
N3 Ni2 N3 180.0(2) . 7 ? 
N7 Ni3 N7 93.4(3) . 2 ? 
N7 Ni3 N14 93.44(16) . . ? 
N7 Ni3 N14 173.20(16) 2 . ? 
N7 Ni3 N14 173.20(16) . 2 ? 
N7 Ni3 N14 93.44(16) 2 2 ? 
N14 Ni3 N14 79.8(2) . 2 ? 
N7 Ni3 N5 88.63(16) . 2 ? 
N7 Ni3 N5 90.67(16) 2 2 ? 
N14 Ni3 N5 89.38(14) . 2 ? 
N14 Ni3 N5 91.40(14) 2 2 ? 
N7 Ni3 N5 90.67(16) . . ? 
N7 Ni3 N5 88.63(16) 2 . ? 
N14 Ni3 N5 91.40(14) . . ? 
N14 Ni3 N5 89.38(14) 2 . ? 
N5 Ni3 N5 179.0(2) 2 . ? 
C5 N3 Ni2 148.4(3) . . ? 
C1 N4 Ni1 161.1(3) 4_545 . ? 
C3 N5 Ni3 149.1(3) . . ? 
C6 N6 Ni1 158.7(3) . . ? 
C10 N8 C8 115.0(3) . 7 ? 
C10 N8 Ni2 114.8(3) . . ? 
C8 N8 Ni2 105.0(2) 7 . ? 
C7 N9 C9 116.4(3) . . ? 
C7 N9 Ni2 104.9(3) . . ? 
C9 N9 Ni2 112.7(3) . . ? 
C15 N10 C16 128.4(6) . . ? 
C15 N10 Ni1 97.3(5) . . ? 
C16 N10 Ni1 108.3(4) . . ? 
C11 N11 C12 116.5(5) . . ? 
C11 N11 Ni1 111.7(5) . . ? 
C12 N11 Ni1 104.9(4) . . ? 
C18 N12 C17 121.3(5) . . ? 
C18 N12 Ni1 118.3(5) . . ? 
C17 N12 Ni1 103.4(3) . . ? 
C14 N13 C13 115.7(4) . . ? 
C14 N13 Ni1 111.9(4) . . ? 
C13 N13 Ni1 104.1(3) . . ? 
N4 C1 Fe1 178.5(3) 4 . ? 
N1 C2 Fe1 177.3(4) . . ? 
N5 C3 Fe1 175.0(4) . . ? 
N2 C4 Fe1 179.1(4) . . ? 
N3 C5 Fe1 175.0(3) . . ? 
N6 C6 Fe1 176.3(3) . . ? 
C8 C7 N9 108.9(3) . . ? 
C7 C8 N8 108.0(3) . 7 ? 
N18 C9 N9 115.4(3) . . ? 
N18 C10 N8 113.9(4) . . ? 
N17 C11 N11 106.5(7) . . ? 
C13 C12 N11 107.7(5) . . ? 
C12 C13 N13 112.0(5) . . ? 
N13 C14 N16 112.5(5) . . ? 
N10 C15 N16 130.4(9) . . ? 
C17 C16 N10 111.2(6) . . ? 
C16 C17 N12 114.3(5) . . ? 
N12 C18 N17 121.0(7) . . ? 
C21 N14 C22 112.0(4) . . ? 
C21 N14 Ni3 107.5(3) . . ? 
C22 N14 Ni3 114.7(4) . . ? 
C21 C21 N14 108.2(4) 2 . ? 
C19 N7 C20 126.8(5) . . ? 
C19 N7 Ni3 101.0(4) . . ? 
C20 N7 Ni3 113.2(3) . . ? 
N7 C19 C19 117.3(5) . 2 ? 
N15 C20 N7 118.5(4) . . ? 
N15 C22 N14 113.5(5) . . ? 
C22 N15 C20 120.0(5) . . ? 
C22 N15 C23 117.2(5) . . ? 
C20 N15 C23 108.3(5) . . ? 
C24 C23 N15 118.2(5) . . ? 
O1' C24 O1 81.9(6) . . ? 
O1' C24 C23 120.3(6) . . ? 
O1 C24 C23 117.4(6) . . ? 
C10 N18 C9 116.5(4) . . ? 
C10 N18 C25 114.1(4) . . ? 
C9 N18 C25 112.6(4) . . ? 
C26 C25 N18 114.3(6) . . ? 
O2 C26 C25 112.4(11) . . ? 
C11 N17 C29 122.4(7) . . ? 
C11 N17 C18 116.9(6) . . ? 
C29 N17 C18 109.8(6) . . ? 
N17 C29 C30 140.8(7) . . ? 
O4 C30 C29 91.9(6) . . ? 
C15 N16 C27 120.0(7) . . ? 
C15 N16 C27' 130.0(7) . . ? 
C15 N16 C14 110.2(5) . . ? 
C27 N16 C14 90.3(5) . . ? 
C27' N16 C14 119.7(6) . . ? 
N16 C27 C28 114.2(6) . . ? 
N16 C27' C28 114.5(5) . . ? 
O3 C28 C27' 139.3(6) . . ? 
O3 C28 C27 147.3(7) . . ? 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    0.895 
_refine_diff_density_min   -0.831 
_refine_diff_density_rms    0.116