Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_C26H56Cr2N26Ni3S12 _database_code_CSD 178388 _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Wrzeszcz, Grzegorz' 'Dobrzanska, Liliana' 'Grodzicki, Antoni' 'Wotjtezak, Andrzej' _publ_contact_author_name 'Dr Grzegorz Wrzeszcz' _publ_contact_author_address ; Faculty of chemistry Nicholas Copernicus University, Faculty of Chemistry Gagarina 7 Toruń 87-100 POLAND ; _publ_contact_author_email 'WRZESZCZ@CHEM.UNI.TORUN.PL' _publ_section_title ; Magnetostructural characterisation of the first bimetallic assemblies derived from the anionic building block [Cr(NCS)6]3- [M(en)3]n[{M(en)2-m-SCN-Cr(NCS)4-m-NCS}2n] with M=Ni(II), Zn(II) ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety '[Ni(en)3][{(Ni(en)2)2(Cr(NCS)6)2}]' _chemical_formula_sum 'C26 H56 Cr2 N26 Ni3 S12' _chemical_formula_weight 1397.82 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cr' 'Cr' 0.3209 0.6236 '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 28.330(3) _cell_length_b 14.256(1) _cell_length_c 16.013(1) _cell_angle_alpha 90.00 _cell_angle_beta 117.26(1) _cell_angle_gamma 90.00 _cell_volume 5748.9(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8790 _cell_measurement_theta_min 2.61 _cell_measurement_theta_max 31.45 _exptl_crystal_description prismatic _exptl_crystal_colour 'dark red' _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.615 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2872 _exptl_absorpt_coefficient_mu 1.816 _exptl_absorpt_correction_type 'geometry/experimental' _exptl_absorpt_correction_T_min 0.72939 _exptl_absorpt_correction_T_max 0.83443 _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 CCD _diffrn_measurement_method 'omega-2theta' _diffrn_detector_area_resol_mean ? _diffrn_standards_number '1 frame' _diffrn_standards_interval_count '50 frames' _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25691 _diffrn_reflns_av_R_equivalents 0.0999 _diffrn_reflns_av_sigmaI/netI 0.1236 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 31.45 _reflns_number_total 8790 _reflns_number_gt 4065 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Kuma CCD' _computing_cell_refinement 'Kuma CCD' _computing_data_reduction 'Kuma RED' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'CIFTAB (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0832P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef N/A _refine_ls_number_reflns 8790 _refine_ls_number_parameters 312 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1819 _refine_ls_R_factor_gt 0.0808 _refine_ls_wR_factor_ref 0.2222 _refine_ls_wR_factor_gt 0.1721 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.104 _refine_ls_shift/su_mean 0.004 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.0000 0.41580(7) 0.2500 0.0394(3) Uani 1 d S . . Ni2 Ni 0.13605(3) 0.10124(5) 0.72134(5) 0.0390(2) Uani 1 d . . . Cr3 Cr 0.11414(4) -0.23968(7) 0.55469(7) 0.0389(3) Uani 1 d . . . N1 N 0.1864(2) 0.1050(4) 0.8669(4) 0.0513(14) Uani 1 d . . . H1A H 0.2205 0.1095 0.8782 0.080 Uiso 1 calc R . . H1B H 0.1787 0.1549 0.8928 0.080 Uiso 1 calc R . . C1 C 0.1780(4) 0.0171(5) 0.9070(6) 0.075(2) Uani 1 d . . . H1C H 0.2007 -0.0316 0.9029 0.080 Uiso 1 calc R . . H1D H 0.1877 0.0268 0.9729 0.080 Uiso 1 calc R . . C2 C 0.1225(4) -0.0133(5) 0.8572(6) 0.077(3) Uani 1 d . . . H2C H 0.1187 -0.0750 0.8791 0.080 Uiso 1 calc R . . H2D H 0.1000 0.0301 0.8697 0.080 Uiso 1 calc R . . N2 N 0.1063(2) -0.0164(4) 0.7577(4) 0.0559(15) Uani 1 d . . . H2A H 0.0706 -0.0172 0.7252 0.080 Uiso 1 calc R . . H2B H 0.1189 -0.0688 0.7435 0.080 Uiso 1 calc R . . N3 N 0.1942(2) 0.0339(4) 0.6947(4) 0.0516(14) Uani 1 d . . . H3A H 0.2188 0.0070 0.7475 0.080 Uiso 1 calc R . . H3B H 0.1791 -0.0109 0.6508 0.080 Uiso 1 calc R . . C3 C 0.2181(5) 0.1035(7) 0.6622(10) 0.128(5) Uani 1 d . . . H3C H 0.2563 0.0963 0.6980 0.080 Uiso 1 calc R . . H3D H 0.2088 0.0888 0.5974 0.080 Uiso 1 calc R . . C4 C 0.2069(5) 0.1947(6) 0.6656(10) 0.135(6) Uani 1 d . . . H4C H 0.1998 0.2225 0.6058 0.080 Uiso 1 calc R . . H4D H 0.2386 0.2243 0.7131 0.080 Uiso 1 calc R . . N4 N 0.1638(2) 0.2193(3) 0.6848(4) 0.0467(13) Uani 1 d . . . H4A H 0.1375 0.2457 0.6336 0.080 Uiso 1 calc R . . H4B H 0.1749 0.2612 0.7320 0.080 Uiso 1 calc R . . N5 N 0.0587(2) 0.4277(3) 0.2033(4) 0.0478(13) Uani 1 d . . . H5A H 0.0705 0.3705 0.1983 0.080 Uiso 1 calc R . . H5B H 0.0448 0.4554 0.1465 0.080 Uiso 1 calc R . . C5 C 0.1024(3) 0.4839(6) 0.2714(6) 0.080(3) Uani 1 d . . . H5C H 0.1306 0.4419 0.3118 0.080 Uiso 1 calc R . . H5D H 0.1162 0.5226 0.2378 0.080 Uiso 1 calc R . . C6 C 0.0898(4) 0.5395(9) 0.3253(9) 0.135(5) Uani 1 d . . . H6C H 0.0813 0.6004 0.2950 0.080 Uiso 1 calc R . . H6D H 0.1219 0.5476 0.3840 0.080 Uiso 1 calc R . . N6 N 0.0491(2) 0.5178(4) 0.3490(4) 0.0525(14) Uani 1 d . . . H6A H 0.0301 0.5695 0.3460 0.080 Uiso 1 calc R . . H6B H 0.0628 0.4945 0.4077 0.080 Uiso 1 calc R . . N7 N 0.0407(2) 0.3025(4) 0.3405(4) 0.0530(14) Uani 1 d . . . H7A H 0.0733 0.2965 0.3445 0.080 Uiso 1 calc R . . H7B H 0.0443 0.3135 0.3984 0.080 Uiso 1 calc R . . C7 C 0.0098(4) 0.2143(6) 0.3020(6) 0.083(3) Uani 1 d . . . H7C H 0.0321 0.1601 0.3299 0.080 Uiso 1 calc R . . H7D H -0.0200 0.2118 0.3162 0.080 Uiso 1 calc R . . N21 N 0.1857(2) -0.1905(4) 0.5866(4) 0.0509(14) Uani 1 d . . . C21 C 0.2278(2) -0.1722(4) 0.5970(4) 0.0421(14) Uani 1 d . . . S21 S 0.28626(7) -0.14644(15) 0.61037(16) 0.0716(6) Uani 1 d . . . N22 N 0.1411(2) -0.3690(4) 0.5672(4) 0.0544(14) Uani 1 d . . . C22 C 0.1623(3) -0.4425(5) 0.5811(5) 0.0531(17) Uani 1 d . . . S22 S 0.19008(10) -0.54204(15) 0.5979(2) 0.1019(10) Uani 1 d . . . N23 N 0.0424(2) -0.2909(4) 0.5187(4) 0.0484(14) Uani 1 d . . . C23 C 0.0015(3) -0.3297(4) 0.4887(4) 0.0432(15) Uani 1 d . . . S23 S -0.05522(7) -0.38355(13) 0.44886(13) 0.0566(5) Uani 1 d . . . N24 N 0.1333(2) -0.2412(4) 0.6916(4) 0.0545(14) Uani 1 d . . . C24 C 0.1519(3) -0.2458(5) 0.7723(5) 0.0469(15) Uani 1 d . . . S24 S 0.17706(9) -0.25273(17) 0.88471(14) 0.0754(6) Uani 1 d . . . N25 N 0.0878(2) -0.1082(4) 0.5444(4) 0.0470(13) Uani 1 d . . . C25 C 0.0775(2) -0.0303(5) 0.5425(4) 0.0418(14) Uani 1 d . . . S25 S 0.06440(7) 0.08195(12) 0.54487(13) 0.0556(5) Uani 1 d . . . N26 N 0.0956(2) 0.2340(4) 0.9185(4) 0.0465(13) Uani 1 d . . . C26 C 0.0814(2) 0.2197(4) 0.8403(5) 0.0411(14) Uani 1 d . . . S26 S 0.06116(7) 0.19929(15) 0.72809(13) 0.0616(5) 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 Ni1 0.0365(6) 0.0389(6) 0.0423(6) 0.000 0.0177(5) 0.000 Ni2 0.0375(4) 0.0407(4) 0.0393(4) -0.0039(3) 0.0180(4) -0.0023(3) Cr3 0.0303(5) 0.0470(6) 0.0398(5) -0.0009(4) 0.0163(4) -0.0045(4) N1 0.052(3) 0.044(3) 0.047(3) -0.004(2) 0.014(3) 0.000(3) C1 0.093(7) 0.060(5) 0.063(5) 0.014(4) 0.029(5) -0.012(5) C2 0.116(8) 0.054(5) 0.079(6) -0.004(4) 0.060(6) -0.017(5) N2 0.062(4) 0.053(3) 0.058(4) -0.009(3) 0.032(3) -0.012(3) N3 0.042(3) 0.049(3) 0.061(4) -0.004(3) 0.020(3) 0.000(3) C3 0.139(10) 0.093(8) 0.235(15) 0.032(8) 0.157(11) 0.034(7) C4 0.164(11) 0.062(6) 0.283(17) -0.013(8) 0.193(13) -0.005(6) N4 0.045(3) 0.046(3) 0.050(3) -0.007(2) 0.022(3) -0.002(2) N5 0.047(3) 0.043(3) 0.054(3) -0.005(2) 0.024(3) -0.002(2) C5 0.060(5) 0.105(7) 0.085(6) -0.038(5) 0.043(5) -0.040(5) C6 0.104(8) 0.159(10) 0.190(12) -0.125(10) 0.108(9) -0.092(8) N6 0.054(3) 0.061(4) 0.046(3) -0.010(3) 0.025(3) -0.013(3) N7 0.053(4) 0.052(3) 0.057(4) 0.006(3) 0.028(3) 0.010(3) C7 0.094(7) 0.062(5) 0.102(7) 0.013(4) 0.053(7) 0.007(5) N21 0.038(3) 0.065(4) 0.050(3) -0.003(3) 0.021(3) -0.010(3) C21 0.038(3) 0.037(3) 0.042(4) 0.002(3) 0.010(3) -0.008(3) S21 0.0313(9) 0.0815(14) 0.0901(16) 0.0240(12) 0.0177(10) -0.0076(9) N22 0.043(3) 0.057(4) 0.057(4) -0.003(3) 0.017(3) -0.001(3) C22 0.033(3) 0.051(4) 0.066(5) -0.003(3) 0.015(3) -0.008(3) S22 0.0619(15) 0.0500(12) 0.174(3) -0.0061(14) 0.0365(17) 0.0027(11) N23 0.030(3) 0.055(3) 0.052(3) 0.004(3) 0.011(2) -0.010(2) C23 0.045(4) 0.045(4) 0.039(3) 0.009(3) 0.019(3) 0.008(3) S23 0.0423(10) 0.0662(12) 0.0552(11) 0.0032(9) 0.0170(8) -0.0145(8) N24 0.047(3) 0.069(4) 0.051(4) 0.000(3) 0.025(3) -0.010(3) C24 0.038(3) 0.056(4) 0.055(4) -0.002(3) 0.029(3) -0.003(3) S24 0.0656(13) 0.1156(18) 0.0422(10) 0.0028(11) 0.0223(10) 0.0046(12) N25 0.035(3) 0.052(3) 0.052(3) -0.007(3) 0.019(3) -0.002(3) C25 0.031(3) 0.063(4) 0.032(3) 0.000(3) 0.015(3) -0.001(3) S25 0.0493(10) 0.0507(10) 0.0540(11) -0.0062(8) 0.0127(8) 0.0026(8) N26 0.042(3) 0.054(3) 0.047(3) 0.008(3) 0.024(3) 0.013(2) C26 0.037(3) 0.046(4) 0.046(4) 0.008(3) 0.024(3) 0.008(3) S26 0.0509(11) 0.0951(15) 0.0421(10) 0.0066(9) 0.0242(9) 0.0203(10) _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 N5 2.119(5) 2 ? Ni1 N5 2.119(5) . ? Ni1 N7 2.123(5) 2 ? Ni1 N7 2.123(5) . ? Ni1 N6 2.131(5) . ? Ni1 N6 2.131(5) 2 ? Ni2 N4 2.052(5) . ? Ni2 N2 2.076(5) . ? Ni2 N1 2.103(5) . ? Ni2 N3 2.112(5) . ? Ni2 S26 2.5839(19) . ? Ni2 S25 2.632(2) . ? Cr3 N22 1.971(6) . ? Cr3 N21 1.978(5) . ? Cr3 N23 1.980(5) . ? Cr3 N25 1.996(6) . ? Cr3 N26 1.997(6) 6 ? Cr3 N24 2.003(6) . ? N1 C1 1.477(8) . ? C1 C2 1.466(12) . ? C2 N2 1.444(9) . ? N3 C3 1.426(10) . ? C3 C4 1.345(11) . ? C4 N4 1.432(9) . ? N5 C5 1.458(8) . ? C5 C6 1.335(10) . ? C6 N6 1.404(10) . ? N7 C7 1.495(9) . ? C7 C7 1.495(17) 2 ? N21 C21 1.156(8) . ? C21 S21 1.613(6) . ? N22 C22 1.175(8) . ? C22 S22 1.586(7) . ? N23 C23 1.170(8) . ? C23 S23 1.626(7) . ? N24 C24 1.152(8) . ? C24 S24 1.608(7) . ? N25 C25 1.145(8) . ? C25 S25 1.647(7) . ? N26 C26 1.145(7) . ? N26 Cr3 1.997(6) 6_556 ? C26 S26 1.643(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 N5 Ni1 N5 170.8(3) 2 . ? N5 Ni1 N7 91.9(2) 2 2 ? N5 Ni1 N7 95.1(2) . 2 ? N5 Ni1 N7 95.1(2) 2 . ? N5 Ni1 N7 91.9(2) . . ? N7 Ni1 N7 80.9(3) 2 . ? N5 Ni1 N6 91.9(2) 2 . ? N5 Ni1 N6 81.8(2) . . ? N7 Ni1 N6 172.8(2) 2 . ? N7 Ni1 N6 92.6(2) . . ? N5 Ni1 N6 81.8(2) 2 2 ? N5 Ni1 N6 91.9(2) . 2 ? N7 Ni1 N6 92.6(2) 2 2 ? N7 Ni1 N6 172.8(2) . 2 ? N6 Ni1 N6 94.0(3) . 2 ? N4 Ni2 N2 178.6(2) . . ? N4 Ni2 N1 98.1(2) . . ? N2 Ni2 N1 82.3(2) . . ? N4 Ni2 N3 83.1(2) . . ? N2 Ni2 N3 98.3(2) . . ? N1 Ni2 N3 92.3(2) . . ? N4 Ni2 S26 89.83(15) . . ? N2 Ni2 S26 88.79(17) . . ? N1 Ni2 S26 95.36(16) . . ? N3 Ni2 S26 170.25(16) . . ? N4 Ni2 S25 89.26(16) . . ? N2 Ni2 S25 90.23(17) . . ? N1 Ni2 S25 172.12(16) . . ? N3 Ni2 S25 91.42(16) . . ? S26 Ni2 S25 81.79(6) . . ? N22 Cr3 N21 90.1(2) . . ? N22 Cr3 N23 89.1(2) . . ? N21 Cr3 N23 178.0(2) . . ? N22 Cr3 N25 179.0(3) . . ? N21 Cr3 N25 89.3(2) . . ? N23 Cr3 N25 91.6(2) . . ? N22 Cr3 N26 92.5(2) . 6 ? N21 Cr3 N26 89.7(2) . 6 ? N23 Cr3 N26 88.6(2) . 6 ? N25 Cr3 N26 88.3(2) . 6 ? N22 Cr3 N24 88.9(2) . . ? N21 Cr3 N24 89.4(2) . . ? N23 Cr3 N24 92.4(2) . . ? N25 Cr3 N24 90.2(2) . . ? N26 Cr3 N24 178.3(2) 6 . ? C1 N1 Ni2 107.3(4) . . ? C2 C1 N1 111.2(7) . . ? N2 C2 C1 109.1(7) . . ? C2 N2 Ni2 108.7(4) . . ? C3 N3 Ni2 107.6(5) . . ? C4 C3 N3 119.8(8) . . ? C3 C4 N4 119.1(8) . . ? C4 N4 Ni2 109.6(5) . . ? C5 N5 Ni1 108.4(4) . . ? C6 C5 N5 115.0(7) . . ? C5 C6 N6 122.7(8) . . ? C6 N6 Ni1 106.6(5) . . ? C7 N7 Ni1 109.0(5) . . ? C7 C7 N7 107.9(5) 2 . ? C21 N21 Cr3 170.0(6) . . ? N21 C21 S21 179.4(6) . . ? C22 N22 Cr3 173.1(5) . . ? N22 C22 S22 179.0(7) . . ? C23 N23 Cr3 170.0(6) . . ? N23 C23 S23 178.9(6) . . ? C24 N24 Cr3 169.4(6) . . ? N24 C24 S24 179.1(6) . . ? C25 N25 Cr3 173.8(5) . . ? N25 C25 S25 177.4(5) . . ? C25 S25 Ni2 93.2(2) . . ? C26 N26 Cr3 170.7(5) . 6_556 ? N26 C26 S26 179.8(6) . . ? C26 S26 Ni2 105.1(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N4 Ni2 N1 C1 -172.6(5) . . . . ? N2 Ni2 N1 C1 8.8(5) . . . . ? N3 Ni2 N1 C1 -89.3(5) . . . . ? S26 Ni2 N1 C1 96.8(5) . . . . ? S25 Ni2 N1 C1 28.4(14) . . . . ? Ni2 N1 C1 C2 -34.6(8) . . . . ? N1 C1 C2 N2 52.1(9) . . . . ? C1 C2 N2 Ni2 -42.1(8) . . . . ? N4 Ni2 N2 C2 -90(9) . . . . ? N1 Ni2 N2 C2 18.1(5) . . . . ? N3 Ni2 N2 C2 109.3(5) . . . . ? S26 Ni2 N2 C2 -77.5(5) . . . . ? S25 Ni2 N2 C2 -159.3(5) . . . . ? N4 Ni2 N3 C3 -3.0(7) . . . . ? N2 Ni2 N3 C3 176.6(7) . . . . ? N1 Ni2 N3 C3 -100.9(7) . . . . ? S26 Ni2 N3 C3 40.5(13) . . . . ? S25 Ni2 N3 C3 86.1(7) . . . . ? Ni2 N3 C3 C4 8.7(15) . . . . ? N3 C3 C4 N4 -12(2) . . . . ? C3 C4 N4 Ni2 8.0(15) . . . . ? N2 Ni2 N4 C4 -163(8) . . . . ? N1 Ni2 N4 C4 89.0(7) . . . . ? N3 Ni2 N4 C4 -2.3(7) . . . . ? S26 Ni2 N4 C4 -175.6(7) . . . . ? S25 Ni2 N4 C4 -93.8(7) . . . . ? N5 Ni1 N5 C5 56.4(5) 2 . . . ? N7 Ni1 N5 C5 -164.2(5) 2 . . . ? N7 Ni1 N5 C5 -83.2(5) . . . . ? N6 Ni1 N5 C5 9.2(5) . . . . ? N6 Ni1 N5 C5 102.9(5) 2 . . . ? Ni1 N5 C5 C6 -21.8(12) . . . . ? N5 C5 C6 N6 28.8(18) . . . . ? C5 C6 N6 Ni1 -18.7(16) . . . . ? N5 Ni1 N6 C6 -169.9(8) 2 . . . ? N5 Ni1 N6 C6 3.4(8) . . . . ? N7 Ni1 N6 C6 68.8(19) 2 . . . ? N7 Ni1 N6 C6 94.9(8) . . . . ? N6 Ni1 N6 C6 -87.9(8) 2 . . . ? N5 Ni1 N7 C7 76.3(5) 2 . . . ? N5 Ni1 N7 C7 -109.7(5) . . . . ? N7 Ni1 N7 C7 -14.8(4) 2 . . . ? N6 Ni1 N7 C7 168.4(5) . . . . ? N6 Ni1 N7 C7 11.7(19) 2 . . . ? Ni1 N7 C7 C7 42.1(10) . . . 2 ? N22 Cr3 N21 C21 41(3) . . . . ? N23 Cr3 N21 C21 -23(9) . . . . ? N25 Cr3 N21 C21 -140(3) . . . . ? N26 Cr3 N21 C21 -52(3) 6 . . . ? N24 Cr3 N21 C21 130(3) . . . . ? Cr3 N21 C21 S21 60(63) . . . . ? N21 Cr3 N22 C22 28(5) . . . . ? N23 Cr3 N22 C22 -154(5) . . . . ? N25 Cr3 N22 C22 -27(16) . . . . ? N26 Cr3 N22 C22 117(5) 6 . . . ? N24 Cr3 N22 C22 -62(5) . . . . ? Cr3 N22 C22 S22 -144(29) . . . . ? N22 Cr3 N23 C23 -47(3) . . . . ? N21 Cr3 N23 C23 17(9) . . . . ? N25 Cr3 N23 C23 134(3) . . . . ? N26 Cr3 N23 C23 46(3) 6 . . . ? N24 Cr3 N23 C23 -136(3) . . . . ? Cr3 N23 C23 S23 141(28) . . . . ? N22 Cr3 N24 C24 54(3) . . . . ? N21 Cr3 N24 C24 -36(3) . . . . ? N23 Cr3 N24 C24 143(3) . . . . ? N25 Cr3 N24 C24 -125(3) . . . . ? N26 Cr3 N24 C24 -94(8) 6 . . . ? Cr3 N24 C24 S24 -150(36) . . . . ? N22 Cr3 N25 C25 41(15) . . . . ? N21 Cr3 N25 C25 -14(5) . . . . ? N23 Cr3 N25 C25 168(5) . . . . ? N26 Cr3 N25 C25 -104(5) 6 . . . ? N24 Cr3 N25 C25 75(5) . . . . ? Cr3 N25 C25 S25 -49(17) . . . . ? N25 C25 S25 Ni2 4(13) . . . . ? N4 Ni2 S25 C25 132.3(3) . . . . ? N2 Ni2 S25 C25 -49.0(3) . . . . ? N1 Ni2 S25 C25 -68.5(12) . . . . ? N3 Ni2 S25 C25 49.3(3) . . . . ? S26 Ni2 S25 C25 -137.8(2) . . . . ? Cr3 N26 C26 S26 -134(100) 6_556 . . . ? N26 C26 S26 Ni2 44(100) . . . . ? N4 Ni2 S26 C26 -100.7(3) . . . . ? N2 Ni2 S26 C26 79.6(3) . . . . ? N1 Ni2 S26 C26 -2.6(3) . . . . ? N3 Ni2 S26 C26 -143.8(9) . . . . ? S25 Ni2 S26 C26 170.0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.445 _diffrn_reflns_theta_full 31.45 _diffrn_measured_fraction_theta_full 0.445 _refine_diff_density_max 1.194 _refine_diff_density_min -0.612 _refine_diff_density_rms 0.118