# Copyright The Royal Society of Chemistry, 1998
# CCDC Number: 186/1212

data_crystal 

_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C18 H44 Fe N15 Ni2 O5' 
_chemical_formula_weight          723.95 
_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' 
 '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    P1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
  
_cell_length_a                    8.9298(8) 
_cell_length_b                    9.9353(9) 
_cell_length_c                    10.1319(7) 
_cell_angle_alpha                 85.907(10) 
_cell_angle_beta                  65.122(8) 
_cell_angle_gamma                 81.738(9) 
_cell_volume                      806.97(12) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     19 
_cell_measurement_theta_min       4.45 
_cell_measurement_theta_max       12.46 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             brown 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.26 
_exptl_crystal_size_min           0.23 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.490 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              379 
_exptl_absorpt_coefficient_mu     1.651 
_exptl_absorpt_correction_type    'Semi-empirical from psi-scan' 
_exptl_absorpt_correction_T_min   0.412 
_exptl_absorpt_correction_T_max   0.857 
  
_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        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3440 
_diffrn_reflns_av_R_equivalents   0.062
_diffrn_reflns_av_sigmaI/netI     0.0845 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.07 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              3440 
_reflns_number_observed           2311 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 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^)+(0.0433P)^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_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.04(7) 
_refine_ls_number_reflns          3440 
_refine_ls_number_parameters      370 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0527 
_refine_ls_R_factor_obs           0.0466 
_refine_ls_wR_factor_all          0.0612 
_refine_ls_wR_factor_obs          0.0530 
_refine_ls_goodness_of_fit_all    1.018 
_refine_ls_goodness_of_fit_obs    1.068 
_refine_ls_restrained_S_all       1.017 
_refine_ls_restrained_S_obs       1.067 
_refine_ls_shift/esd_max          0.014 
_refine_ls_shift/esd_mean         0.008 
  
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 
Fe Fe 0.8507(7) 0.1395(5) 0.0082(6) 0.0197(3) Uani 1 d . . 
C1 C 0.8076(7) 0.1788(10) 0.2107(12) 0.039(7) Uani 1 d . . 
N1 N 0.8015(7) 0.1833(9) 0.3237(11) 0.035(5) Uani 1 d . . 
C2 C 0.8990(4) 0.1088(8) -0.1918(9) 0.015(4) Uani 1 d . . 
N2 N 0.9156(6) 0.0838(9) -0.3078(6) 0.032(5) Uani 1 d . . 
C3 C 1.0595(5) 0.0544(11) -0.0012(10) 0.016(4) Uani 1 d . . 
N3 N 1.1916(5) 0.0051(9) -0.0134(9) 0.047(6) Uani 1 d . . 
C4 C 0.6195(9) 0.2226(12) 0.0355(12) 0.029(6) Uani 1 d . . 
N4 N 0.5099(4) 0.2837(12) 0.0233(12) 0.050(6) Uani 1 d . . 
C5 C 0.7847(9) -0.0387(10) 0.0603(10) 0.022(5) Uani 1 d . . 
N5 N 0.7696(8) -0.1513(6) 0.0685(8) 0.036(5) Uani 1 d . . 
C6 C 0.9193(8) 0.3255(8) -0.0386(8) 0.037(6) Uani 1 d . . 
N6 N 0.9449(9) 0.4346(6) -0.0630(6) 0.030(5) Uani 1 d . . 
Ni1 Ni 0.8528(7) 0.1391(5) 0.5089(5) 0.0245(3) Uani 1 d . . 
Ni2 Ni 0.8522(7) -0.3596(5) 0.0071(6) 0.0264(3) Uani 1 d . . 
N7 N 0.6584(6) 0.0222(10) 0.5943(14) 0.043(5) Uani 1 d . . 
H7A H 0.6899(17) -0.0535(19) 0.5405(14) 0.051 Uiso 1 calc R . 
H7B H 0.6476(21) -0.0043(19) 0.6843(14) 0.051 Uiso 1 calc R . 
N8 N 0.6769(7) 0.2978(8) 0.6356(7) 0.032(5) Uani 1 d . . 
H8A H 0.6584(23) 0.2795(18) 0.7291(17) 0.039 Uiso 1 calc R . 
H8B H 0.7254(23) 0.3747(18) 0.6105(17) 0.039 Uiso 1 calc R . 
N9 N 1.0190(5) -0.0252(10) 0.3869(11) 0.042(6) Uani 1 d . . 
H9A H 0.9755(23) -0.1030(19) 0.4240(19) 0.050 Uiso 1 calc R . 
H9B H 1.0282(23) -0.0164(19) 0.2949(19) 0.050 Uiso 1 calc R . 
N10 N 1.0479(7) 0.2669(10) 0.4197(11) 0.039(5) Uani 1 d . . 
H10A H 1.0583(20) 0.2932(17) 0.3297(18) 0.046 Uiso 1 calc R . 
H10B H 1.0153(20) 0.3423(17) 0.4740(18) 0.046 Uiso 1 calc R . 
N11 N 1.0840(6) -0.3232(10) 0.0056(12) 0.042(5) Uani 1 d . . 
H11A H 1.0746(23) -0.2351(20) 0.0267(22) 0.050 Uiso 1 calc R . 
H11B H 1.0976(23) -0.3727(20) 0.0787(22) 0.050 Uiso 1 calc R . 
N12 N 0.9383(5) -0.2968(12) -0.2045(11) 0.038(5) Uani 1 d . . 
H12A H 0.8795(24) -0.3318(20) -0.2443(19) 0.046 Uiso 1 calc R . 
H12B H 0.9121(24) -0.2058(20) -0.2045(19) 0.046 Uiso 1 calc R . 
N13 N 0.6254(5) -0.3856(12) 0.0052(12) 0.036(5) Uani 1 d . . 
H13A H 0.6083(23) -0.3220(19) -0.0566(20) 0.043 Uiso 1 calc R . 
H13B H 0.6413(23) -0.4665(19) -0.0365(20) 0.043 Uiso 1 calc R . 
N14 N 0.7768(8) -0.4303(12) 0.2300(11) 0.042(5) Uani 1 d . . 
H14A H 0.7970(28) -0.5217(20) 0.2306(19) 0.050 Uiso 1 calc R . 
H14B H 0.8401(28) -0.3983(20) 0.2672(19) 0.050 Uiso 1 calc R . 
C7 C 0.4865(7) 0.0806(12) 0.6059(12) 0.055(8) Uani 1 d . . 
H7C H 0.4109(17) 0.0127(28) 0.6485(28) 0.066 Uiso 1 calc R . 
H7D H 0.4920(27) 0.1028(28) 0.5092(28) 0.066 Uiso 1 calc R . 
C8 C 0.4199(5) 0.2067(11) 0.6979(13) 0.073(10) Uani 1 d . . 
H8C H 0.4191(33) 0.1849(31) 0.7931(32) 0.087 Uiso 1 calc R . 
H8D H 0.3060(33) 0.2353(31) 0.7113(32) 0.087 Uiso 1 calc R . 
C9 C 0.5234(7) 0.3259(15) 0.6301(12) 0.052(7) Uani 1 d . . 
H9C H 0.5386(27) 0.3399(15) 0.5297(22) 0.063 Uiso 1 calc R . 
H9D H 0.4644(27) 0.4087(15) 0.6828(22) 0.063 Uiso 1 calc R . 
C10 C 1.2088(6) 0.2106(12) 0.4099(14) 0.051(7) Uani 1 d . . 
H10C H 1.2013(32) 0.1907(22) 0.5074(24) 0.061 Uiso 1 calc R . 
H10D H 1.2843(32) 0.2786(22) 0.3674(24) 0.061 Uiso 1 calc R . 
C11 C 1.2008(9) -0.0375(13) 0.3840(13) 0.066(8) Uani 1 d . . 
H11C H 1.1927(29) -0.0523(23) 0.4824(19) 0.080 Uiso 1 calc R . 
H11D H 1.2690(29) -0.1155(23) 0.3267(19) 0.080 Uiso 1 calc R . 
C12 C 1.2808(7) 0.0848(15) 0.3225(12) 0.047(7) Uani 1 d . . 
H12C H 1.2778(21) 0.1031(25) 0.2282(28) 0.056 Uiso 1 calc R . 
H12D H 1.3968(31) 0.0652(25) 0.3061(28) 0.056 Uiso 1 calc R . 
C13 C 0.5920(4) -0.3876(10) 0.3299(12) 0.035(5) Uani 1 d . . 
H13C H 0.5665(22) -0.4237(20) 0.4274(22) 0.042 Uiso 1 calc R . 
H13D H 0.5685(22) -0.2893(20) 0.3349(22) 0.042 Uiso 1 calc R . 
C14 C 0.4736(7) -0.3821(12) 0.1298(12) 0.055(7) Uani 1 d . . 
H14C H 0.3995(31) -0.4319(22) 0.1102(27) 0.066 Uiso 1 calc R . 
H14D H 0.4225(31) -0.2884(22) 0.1482(27) 0.066 Uiso 1 calc R . 
C15 C 0.4907(6) -0.4424(17) 0.2678(15) 0.068(8) Uani 1 d . . 
H15A H 0.3789(24) -0.4391(27) 0.3441(25) 0.081 Uiso 1 calc R . 
H15B H 0.5331(24) -0.5379(27) 0.2488(25) 0.081 Uiso 1 calc R . 
C16 C 1.1077(8) -0.3254(12) -0.2997(15) 0.093(11) Uani 1 d . . 
H16A H 1.1210(38) -0.2902(28) -0.3953(25) 0.112 Uiso 1 calc R . 
H16B H 1.1347(38) -0.4235(28) -0.3074(25) 0.112 Uiso 1 calc R . 
C17 C 1.2457(8) -0.3544(12) -0.1351(12) 0.059(7) Uani 1 d . . 
H17A H 1.3403(28) -0.3352(27) -0.1192(28) 0.070 Uiso 1 calc R . 
H17B H 1.2620(28) -0.4502(27) -0.1574(28) 0.070 Uiso 1 calc R . 
C18 C 1.2373(9) -0.2706(14) -0.2621(12) 0.060(7) Uani 1 d . . 
H18A H 1.3450(29) -0.2795(24) -0.3445(22) 0.072 Uiso 1 calc R . 
H18B H 1.2040(29) -0.1754(24) -0.2363(22) 0.072 Uiso 1 calc R . 
OW1 O 1.1719(9) -0.6187(18) 0.1056(19) 0.053(5) Uani 1 d . . 
OW2 O 0.5314(10) -0.0946(19) 0.9042(18) 0.065(6) Uani 1 d . . 
N N 0.8524(9) -0.3594(18) 0.5148(16) 0.106(7) Uani 1 d . . 
O1 O 0.8627(14) -0.4492(15) 0.5839(14) 0.136(10) Uani 1 d . . 
O2 O 0.8083(16) -0.2578(12) 0.5091(14) 0.171(12) Uani 1 d . . 
O3 O 1.0099(13) -0.3730(18) 0.3814(18) 0.152(7) Uani 1 d . . 
  
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 
Fe 0.0261(7) 0.0172(5) 0.0177(5) 0.0006(4) -0.0110(5) -0.0030(5) 
C1 0.036(15) 0.023(12) 0.048(15) 0.013(11) -0.011(13) 0.001(10) 
N1 0.040(12) 0.028(8) 0.039(11) -0.006(7) -0.020(9) -0.001(8) 
C2 0.032(11) 0.025(9) 0.036(9) -0.009(7) -0.013(8) -0.008(8) 
N2 0.049(11) 0.039(9) 0.006(7) 0.003(6) -0.012(8) -0.001(8) 
C3 0.009(7) 0.027(9) 0.048(6) -0.001(5) -0.007(5) 0.004(6) 
N3 0.040(13) 0.037(10) 0.059(12) -0.013(8) -0.025(10) 0.028(9) 
C4 0.036(13) 0.023(10) 0.033(11) 0.002(7) -0.014(10) -0.022(9) 
N4 0.027(11) 0.073(13) 0.061(13) 0.019(10) -0.028(10) -0.019(10) 
C5 0.027(9) 0.027(10) 0.042(10) -0.017(7) -0.007(7) 0.024(7) 
N5 0.026(10) 0.026(9) 0.035(10) -0.015(7) -0.015(8) 0.025(7) 
C6 0.052(13) 0.032(11) 0.015(9) -0.010(8) -0.016(8) 0.034(9) 
N6 0.053(11) 0.023(9) 0.024(7) 0.021(6) -0.023(7) -0.029(8) 
Ni1 0.0326(6) 0.0250(5) 0.0172(5) -0.0003(4) -0.0116(5) -0.0036(5) 
Ni2 0.0355(6) 0.0185(5) 0.0260(5) 0.0020(4) -0.0130(5) -0.0064(5) 
N7 0.041(12) 0.051(11) 0.012(7) 0.011(7) 0.012(7) -0.008(9) 
N8 0.061(13) 0.022(9) 0.026(9) 0.005(7) -0.030(9) -0.007(8) 
N9 0.037(11) 0.032(10) 0.034(10) -0.013(8) 0.008(8) 0.000(8) 
N10 0.044(11) 0.021(8) 0.077(12) 0.002(7) -0.048(10) -0.011(8) 
N11 0.039(13) 0.039(10) 0.059(12) 0.012(9) -0.029(11) -0.024(9) 
N12 0.039(11) 0.034(10) 0.041(11) -0.003(8) -0.018(9) -0.001(8) 
N13 0.044(13) 0.027(9) 0.035(10) -0.006(7) -0.019(9) 0.010(8) 
N14 0.073(15) 0.039(10) 0.029(9) 0.015(8) -0.031(10) -0.027(10) 
C7 0.025(12) 0.090(19) 0.072(17) 0.026(14) -0.041(12) -0.021(12) 
C8 0.029(15) 0.108(24) 0.052(16) 0.006(15) 0.001(13) 0.024(14) 
C9 0.055(14) 0.009(7) 0.026(14) 0.005(8) -0.030(11) -0.007(8) 
C10 0.074(19) 0.038(11) 0.037(12) 0.005(9) -0.013(12) -0.031(12) 
C11 0.050(14) 0.115(19) 0.029(10) -0.041(10) -0.022(10) 0.043(13) 
C12 0.037(16) 0.056(15) 0.051(16) 0.011(11) -0.019(13) -0.020(12) 
C13 0.036(10) 0.032(10) 0.034(10) -0.013(7) -0.007(8) -0.015(8) 
C14 0.050(14) 0.024(8) 0.076(15) -0.007(9) -0.019(12) 0.022(9) 
C15 0.050(8) 0.075(16) 0.072(13) 0.026(11) -0.041(8) -0.021(9) 
C16 0.137(26) 0.061(17) 0.020(10) 0.009(10) 0.024(13) -0.009(17) 
C17 0.019(10) 0.098(17) 0.048(11) -0.021(10) 0.003(8) -0.016(11) 
C18 0.094(18) 0.061(13) 0.045(11) -0.003(10) -0.035(12) -0.050(13) 
OW1 0.028(10) 0.066(12) 0.068(11) 0.005(9) -0.031(9) 0.017(8) 
OW2 0.072(14) 0.064(12) 0.059(11) 0.024(9) -0.027(10) -0.025(10) 
N 0.254(23) 0.042(8) 0.084(12) 0.032(8) -0.120(15) -0.073(11) 
O1 0.255(31) 0.085(15) 0.122(13) 0.009(11) -0.114(18) -0.079(16) 
O2 0.182(21) 0.021(9) 0.307(35) -0.025(13) -0.106(24) 0.026(10) 
O3 0.157(18) 0.191(20) 0.124(15) -0.017(14) -0.065(13) -0.044(17) 
  
_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 
Fe C3 1.901(2) . ? 
Fe C5 1.914(2) . ? 
Fe C2 1.925(2) . ? 
Fe C1 1.982(3) . ? 
Fe C6 1.996(2) . ? 
Fe C4 2.023(3) . ? 
C1 N1 1.132(3) . ? 
N1 Ni1 2.127(2) . ? 
C2 N2 1.163(2) . ? 
N2 Ni1 2.174(2) 1_554 ? 
C3 N3 1.177(3) . ? 
C4 N4 1.122(3) . ? 
C5 N5 1.141(2) . ? 
N5 Ni2 2.146(2) . ? 
C6 N6 1.132(2) . ? 
N6 Ni2 2.143(2) 1_565 ? 
Ni1 N7 2.072(2) . ? 
Ni1 N9 2.116(2) . ? 
Ni1 N8 2.124(2) . ? 
Ni1 N10 2.155(2) . ? 
Ni1 N2 2.177(2) 1_556 ? 
Ni2 N12 2.031(2) . ? 
Ni2 N13 2.094(2) . ? 
Ni2 N11 2.1561(2) . ? 
Ni2 N14 2.165(2) . ? 
Ni2 N6 2.144(2) 1_545 ? 
N7 C7 1.522(3) . ? 
N8 C9 1.387(3) . ? 
N9 C11 1.605(3) . ? 
N10 C10 1.433(3) . ? 
N11 C17 1.552(3) . ? 
N12 C16 1.412(3) . ? 
N13 C14 1.416(3) . ? 
N14 C13 1.547(3) . ? 
C7 C8 1.511(4) . ? 
C8 C9 1.554(3) . ? 
C10 C12 1.419(3) . ? 
C11 C12 1.464(3) . ? 
C13 C15 1.485(3) . ? 
C14 C15 1.546(4) . ? 
C16 C18 1.541(4) . ? 
C17 C18 1.504(4) . ? 
N O2 1.046(5) . ? 
N O1 1.116(4) . ? 
N O3 1.487(7) . ? 
  
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 
C3 Fe C5 84.3(8) . . ? 
C3 Fe C2 95.7(8) . . ? 
C5 Fe C2 90.4(7) . . ? 
C3 Fe C1 83.8(9) . . ? 
C5 Fe C1 92.3(8) . . ? 
C2 Fe C1 177.2(8) . . ? 
C3 Fe C6 95.1(8) . . ? 
C5 Fe C6 177.8(9) . . ? 
C2 Fe C6 91.8(7) . . ? 
C1 Fe C6 85.5(8) . . ? 
C3 Fe C4 175.0(7) . . ? 
C5 Fe C4 92.6(8) . . ? 
C2 Fe C4 88.2(9) . . ? 
C1 Fe C4 92.5(9) . . ? 
C6 Fe C4 88.0(8) . . ? 
N1 C1 Fe 168.8(7) . . ? 
C1 N1 Ni1 161.3(7) . . ? 
N2 C2 Fe 173.7(9) . . ? 
C2 N2 Ni1 148.3(9) . 1_554 ? 
N3 C3 Fe 176.8(9) . . ? 
N4 C4 Fe 164.7(8) . . ? 
N5 C5 Fe 167.7(7) . . ? 
C5 N5 Ni2 153.7(6) . . ? 
N6 C6 Fe 174.3(8) . . ? 
C6 N6 Ni2 144.2(6) . 1_565 ? 
N7 Ni1 N9 91.9(8) . . ? 
N7 Ni1 N8 85.3(8) . . ? 
N9 Ni1 N8 177.3(7) . . ? 
N7 Ni1 N1 89.8(8) . . ? 
N9 Ni1 N1 85.3(8) . . ? 
N8 Ni1 N1 94.8(7) . . ? 
N7 Ni1 N10 177.8(8) . . ? 
N9 Ni1 N10 89.8(7) . . ? 
N8 Ni1 N10 92.9(7) . . ? 
N1 Ni1 N10 89.0(8) . . ? 
N7 Ni1 N2 90.3(7) . 1_556 ? 
N9 Ni1 N2 91.4(8) . 1_556 ? 
N8 Ni1 N2 88.5(7) . 1_556 ? 
N1 Ni1 N2 176.7(8) . 1_556 ? 
N10 Ni1 N2 91.0(7) . 1_556 ? 
N12 Ni2 N13 90.4(8) . . ? 
N12 Ni2 N5 88.3(7) . . ? 
N13 Ni2 N5 92.1(7) . . ? 
N12 Ni2 N11 88.1(8) . . ? 
N13 Ni2 N11 177.3(6) . . ? 
N5 Ni2 N11 85.6(8) . . ? 
N12 Ni2 N14 176.4(6) . . ? 
N13 Ni2 N14 92.9(8) . . ? 
N5 Ni2 N14 93.1(7) . . ? 
N11 Ni2 N14 88.7(8) . . ? 
N12 Ni2 N6 89.6(7) . 1_545 ? 
N13 Ni2 N6 89.4(8) . 1_545 ? 
N5 Ni2 N6 177.3(9) . 1_545 ? 
N11 Ni2 N6 92.7(7) . 1_545 ? 
N14 Ni2 N6 89.0(7) . 1_545 ? 
C7 N7 Ni1 120.3(8) . . ? 
C9 N8 Ni1 120.0(8) . . ? 
C11 N9 Ni1 114.4(9) . . ? 
C10 N10 Ni1 117.4(8) . . ? 
C17 N11 Ni2 118.5(8) . . ? 
C16 N12 Ni2 121.1(7) . . ? 
C14 N13 Ni2 124.5(7) . . ? 
C13 N14 Ni2 114.6(8) . . ? 
N7 C7 C8 111.5(9) . . ? 
C7 C8 C9 113.0(8) . . ? 
N8 C9 C8 110.2(6) . . ? 
N10 C10 C12 114.5(9) . . ? 
C12 C11 N9 111.8(8) . . ? 
C11 C12 C10 116.8(7) . . ? 
C15 C13 N14 107.7(8) . . ? 
N13 C14 C15 114.2(8) . . ? 
C13 C15 C14 122.6(7) . . ? 
N12 C16 C18 118.3(8) . . ? 
C18 C17 N11 111.3(8) . . ? 
C17 C18 C16 106.5(9) . . ? 
O2 N O1 148.0(6) . . ? 
O2 N O3 101.5(8) . . ? 
O1 N O3 105.4(6) . . ? 
  
_refine_diff_density_max    0.415 
_refine_diff_density_min   -0.388 
_refine_diff_density_rms    0.091