data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Dr Neil Robertson' _publ_contact_author_address ; Department of Chemistry Edinburgh University Joseph Black Building West Mains Road Edinburgh EH9 3JJ UNITED KINGDOM ; _publ_contact_author_email NEIL.ROBERTSON@ED.AC.UK _publ_section_title ; A unique new multiband molecular conductor: [BDTA][Ni(dmit)2]2 ; _audit_creation_date 2005-04-12 _audit_creation_method 'by CrystalStructure 3.6.0' _audit_update_record ? _publ_section_references ; Rigaku/MSC and Rigaku Corporation. (2004). CrystalStructure 3.6.0. Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; loop_ _publ_author_name 'Neil Robertson' A.Kuni 'Stewart J. Clark' 'Hengbo Cui.' 'Wataru Fujita' 'Hayao Kobayahi' ; S.S.Staniland ; 'Yoshikatsu Umezono' #============================================================================== data___BDTAnidmit2 _database_code_depnum_ccdc_archive 'CCDC 265314' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C9 H4 N0.50 Ni S11 ' _chemical_formula_moiety 'C9 H4 N0.50 Ni S11 ' _chemical_formula_weight 530.49 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 6.454(4) _cell_length_b 7.448(4) _cell_length_c 19.603(10) _cell_angle_alpha 99.707(5) _cell_angle_beta 91.077(5) _cell_angle_gamma 115.569(6) _cell_volume 833.5(8) _cell_formula_units_Z 2 _cell_measurement_reflns_used 2214 _cell_measurement_theta_min 3.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 293.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _exptl_crystal_density_diffrn 2.114 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 531.00 _exptl_absorpt_coefficient_mu 2.528 _exptl_absorpt_correction_type psi-scans _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.699 _exptl_absorpt_correction_T_max 0.951 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\/Ya' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \/Yw _diffrn_detector_area_resol_mean 14.71 _diffrn_reflns_number 4560 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_theta_max 27.46 _diffrn_measured_fraction_theta_max 0.4709 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_full 0.4709 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 1803 _reflns_number_gt 848 _reflns_threshold_expression F^2^>2.0\/Ys(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0270 _refine_ls_wR_factor_ref 0.0320 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 848 _refine_ls_number_parameters 184 _refine_ls_goodness_of_fit_ref 0.532 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/\/Ys^2^(Fo)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.35 _refine_diff_density_min -0.26 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ni Ni 0.339 1.112 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.125 0.123 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 Ni(1) Ni 0.2017(4) 0.2731(4) 0.06086(12) 0.0263(4) Uani 1.00 1 d . . . S(1) S 0.0083(5) 0.2525(6) -0.0335(2) 0.0339(12) Uani 1.00 1 d . . . S(2) S 0.4623(6) 0.2255(6) 0.0045(2) 0.0308(11) Uani 1.00 1 d . . . S(3) S 0.0991(5) 0.1985(6) -0.1834(2) 0.0341(11) Uani 1.00 1 d . . . S(4) S 0.5196(6) 0.1677(6) -0.1487(2) 0.0377(12) Uani 1.00 1 d . . . S(5) S 0.3707(7) 0.1337(7) -0.2964(2) 0.0557(13) Uani 1.00 1 d . . . S(6) S -0.0549(5) 0.3343(6) 0.1163(2) 0.0341(11) Uani 1.00 1 d . . . S(7) S 0.3900(5) 0.2853(5) 0.1553(2) 0.0304(11) Uani 1.00 1 d . . . S(8) S -0.1094(6) 0.4039(6) 0.2704(2) 0.0408(12) Uani 1.00 1 d . . . S(9) S 0.2852(6) 0.3400(6) 0.3056(2) 0.0427(12) Uani 1.00 1 d . . . S(10) S 0.0161(9) 0.4230(8) 0.4180(2) 0.071(2) Uani 1.00 1 d . . . S(11) S 0.311(2) 0.218(2) 0.5361(5) 0.064(3) Uiso 0.50 1 d P . . S(12) S 0.163(2) -0.046(2) 0.4202(5) 0.062(3) Uiso 0.50 1 d P . . N(1) N 0.378(5) 0.149(5) 0.470(2) 0.073(9) Uiso 0.50 1 d P . . C(1) C 0.173(2) 0.219(2) -0.0956(7) 0.030(5) Uani 1.00 1 d . . . C(2) C 0.371(2) 0.208(2) -0.0788(8) 0.034(4) Uani 1.00 1 d . . . C(3) C 0.333(2) 0.164(2) -0.2156(8) 0.040(5) Uani 1.00 1 d . . . C(4) C 0.036(2) 0.355(2) 0.2014(6) 0.022(4) Uani 1.00 1 d . . . C(5) C 0.227(2) 0.331(2) 0.2167(6) 0.028(4) Uani 1.00 1 d . . . C(6) C 0.063(2) 0.390(2) 0.3365(7) 0.037(5) Uani 1.00 1 d . . . C(7) C -0.066(5) -0.088(7) 0.468(3) 0.0471 Uiso 0.50 1 d P . . C(8) C -0.283(5) -0.265(5) 0.451(2) 0.0380 Uiso 0.50 1 d P . . C(9) C -0.422(6) -0.219(6) 0.509(2) 0.0699 Uiso 0.50 1 d P . . C(10) C -0.349(4) -0.075(4) 0.570(1) 0.0380 Uiso 0.50 1 d P . . C(11) C -0.089(5) 0.103(5) 0.593(2) 0.0380 Uiso 0.50 1 d P . . C(12) C 0.019(5) 0.064(7) 0.532(2) 0.0380 Uiso 0.50 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni(1) 0.0271(7) 0.0290(10) 0.0225(8) 0.0122(7) 0.0040(6) 0.0045(6) S(1) 0.033(2) 0.049(3) 0.026(2) 0.023(2) 0.006(2) 0.010(2) S(2) 0.031(2) 0.038(3) 0.029(3) 0.020(2) 0.006(2) 0.006(2) S(3) 0.040(2) 0.042(3) 0.021(2) 0.018(2) 0.003(2) 0.006(2) S(4) 0.041(2) 0.048(3) 0.028(2) 0.023(2) 0.014(2) 0.009(2) S(5) 0.073(3) 0.066(3) 0.023(2) 0.026(2) 0.014(2) 0.005(2) S(6) 0.031(2) 0.052(3) 0.024(2) 0.023(2) 0.002(2) 0.008(2) S(7) 0.030(2) 0.039(3) 0.025(2) 0.019(2) 0.000(2) 0.005(2) S(8) 0.046(2) 0.054(3) 0.030(2) 0.029(2) 0.011(2) 0.007(2) S(9) 0.051(2) 0.060(3) 0.026(2) 0.031(2) 0.002(2) 0.013(2) S(10) 0.108(4) 0.106(5) 0.021(2) 0.064(4) 0.025(2) 0.018(3) C(1) 0.047(9) 0.010(8) 0.041(10) 0.018(7) 0.025(8) 0.005(7) C(2) 0.042(8) 0.032(9) 0.028(9) 0.013(7) 0.004(7) 0.013(7) C(3) 0.042(8) 0.034(10) 0.036(9) 0.005(7) 0.009(7) 0.014(8) C(4) 0.030(7) 0.020(8) 0.017(7) 0.011(6) 0.009(6) 0.004(6) C(5) 0.026(7) 0.029(9) 0.011(7) -0.004(6) -0.010(6) 0.002(6) C(6) 0.056(9) 0.034(10) 0.031(10) 0.030(8) 0.006(7) 0.003(7) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.6.0' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ni(1) S(1) 2.157(4) ? . . Ni(1) S(2) 2.151(5) ? . . Ni(1) S(6) 2.164(5) ? . . Ni(1) S(7) 2.163(4) ? . . S(1) C(1) 1.69(1) ? . . S(2) C(2) 1.69(2) ? . . S(3) C(1) 1.74(1) ? . . S(3) C(3) 1.75(2) ? . . S(4) C(2) 1.75(2) ? . . S(4) C(3) 1.75(2) ? . . S(5) C(3) 1.60(2) ? . . S(6) C(4) 1.72(1) ? . . S(7) C(5) 1.70(1) ? . . S(8) C(4) 1.74(1) ? . . S(8) C(6) 1.74(2) ? . . S(9) C(5) 1.76(1) ? . . S(9) C(6) 1.72(2) ? . . S(10) C(6) 1.63(1) ? . . S(11) N(1) 1.46(3) ? . . S(11) C(7) 1.44(3) ? . 55602 S(11) C(8) 0.49(4) ? . 55602 S(11) C(9) 1.15(4) ? . 55602 S(11) C(12) 1.72(3) ? . . S(12) N(1) 1.65(3) ? . . S(12) C(7) 1.71(4) ? . . S(12) C(10) 1.14(2) ? . 55602 S(12) C(11) 0.51(2) ? . 55602 S(12) C(12) 1.50(4) ? . 55602 N(1) C(9) 0.57(5) ? . 55602 N(1) C(10) 0.84(4) ? . 55602 C(1) C(2) 1.35(2) ? . . C(4) C(5) 1.36(2) ? . . C(7) S(11) 1.44(3) ? . 55602 C(7) C(7) 1.56(6) ? . 55602 C(7) C(8) 1.43(4) ? . . C(7) C(11) 1.60(6) ? . 55602 C(7) C(12) 1.45(6) ? . . C(7) C(12) 0.28(4) ? . 55602 C(8) S(11) 0.49(4) ? . 55602 C(8) C(9) 1.54(5) ? . . C(8) C(12) 1.69(4) ? . 55602 C(9) S(11) 1.15(4) ? . 55602 C(9) N(1) 0.57(4) ? . 55602 C(9) C(10) 1.38(4) ? . . C(10) S(12) 1.14(2) ? . 55602 C(10) N(1) 0.84(4) ? . 55602 C(10) C(11) 1.62(3) ? . . C(11) S(12) 0.51(3) ? . 55602 C(11) C(7) 1.60(6) ? . 55602 C(11) C(12) 1.45(5) ? . . C(12) S(11) 1.72(3) ? . . C(12) S(12) 1.50(4) ? . 55602 C(12) C(7) 1.45(6) ? . . C(12) C(7) 0.28(4) ? . 55602 C(12) C(8) 1.69(4) ? . 55602 C(12) C(11) 1.45(5) ? . . C(12) C(12) 1.38(6) ? . 55602 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 S(2) Ni(1) S(1) 92.3(2) ? . . . S(6) Ni(1) S(1) 86.7(2) ? . . . S(7) Ni(1) S(1) 178.5(2) ? . . . Ni(1) S(1) C(1) 102.6(5) ? . . . S(6) Ni(1) S(2) 177.4(2) ? . . . S(7) Ni(1) S(2) 87.8(2) ? . . . Ni(1) S(2) C(2) 102.4(6) ? . . . S(7) Ni(1) S(6) 93.2(2) ? . . . Ni(1) S(6) C(4) 102.3(5) ? . . . Ni(1) S(7) C(5) 101.4(5) ? . . . S(1) C(1) C(2) 120(1) ? . . . S(1) C(1) S(3) 122.1(9) ? . . . S(2) C(2) C(1) 121(1) ? . . . S(2) C(2) S(4) 122.5(9) ? . . . S(3) C(1) C(2) 117(1) ? . . . C(3) S(3) C(1) 97.5(7) ? . . . S(3) C(3) S(4) 111.7(8) ? . . . S(3) C(3) S(5) 123(1) ? . . . S(4) C(2) C(1) 115(1) ? . . . C(3) S(4) C(2) 98.0(7) ? . . . S(4) C(3) S(5) 124(1) ? . . . S(6) C(4) C(5) 119(1) ? . . . S(6) C(4) S(8) 122.6(8) ? . . . S(7) C(5) C(4) 123(1) ? . . . S(7) C(5) S(9) 122.6(9) ? . . . S(8) C(4) C(5) 117(1) ? . . . C(6) S(8) C(4) 97.4(7) ? . . . S(8) C(6) S(9) 112.4(7) ? . . . S(8) C(6) S(10) 122(1) ? . . . S(9) C(5) C(4) 114(1) ? . . . C(6) S(9) C(5) 98.5(7) ? . . . S(9) C(6) S(10) 125(1) ? . . . S(11) N(1) S(12) 113(1) ? . . . S(11) N(1) C(10) 152(3) ? . . 55602 C(7) S(11) N(1) 103(2) ? 55602 . . C(8) S(11) N(1) 145(4) ? 55602 . . C(12) S(11) N(1) 104(1) ? . . . S(11) N(1) C(9) 46(4) ? . . 55602 C(9) S(11) N(1) 21(2) ? 55602 . . S(11) C(7) C(8) 19(1) ? . 55602 55602 C(8) S(11) C(7) 78(3) ? 55602 . 55602 S(11) C(7) C(12) 175(14) ? . 55602 . C(12) S(11) C(7) 0(2) ? . . 55602 S(11) C(7) S(12) 140(3) ? . 55602 55602 S(11) C(7) C(7) 122(3) ? . 55602 . C(9) S(11) C(7) 123(2) ? 55602 . 55602 S(11) C(7) C(11) 122(2) ? . 55602 . S(11) C(7) C(12) 112(3) ? . 55602 55602 S(11) C(8) C(7) 81(3) ? . 55602 55602 S(11) C(8) C(12) 85(3) ? . 55602 . C(12) S(11) C(8) 78(3) ? . . 55602 S(11) C(8) C(9) 31(3) ? . 55602 55602 C(9) S(11) C(8) 136(4) ? 55602 . 55602 S(11) C(9) C(10) 124(2) ? . 55602 55602 S(11) C(9) C(8) 12(1) ? . 55602 55602 C(12) S(11) C(9) 124(2) ? . . 55602 S(11) C(9) N(1) 112(5) ? . 55602 . S(11) C(12) C(7) 3(12) ? . . 55602 S(11) C(12) C(8) 16(1) ? . . 55602 S(11) C(12) S(12) 134(2) ? . . 55602 S(11) C(12) C(7) 112(2) ? . . . S(11) C(12) C(11) 114(2) ? . . . S(11) C(12) C(12) 101(2) ? . . 55602 S(12) N(1) C(10) 39(2) ? . . 55602 C(10) S(12) N(1) 28(1) ? 55602 . . C(7) S(12) N(1) 103(1) ? . . . S(12) N(1) C(9) 157(6) ? . . 55602 C(11) S(12) N(1) 171(4) ? 55602 . . C(12) S(12) N(1) 96(1) ? 55602 . . C(10) S(12) C(7) 131(2) ? 55602 . . S(12) C(7) C(7) 97(2) ? . . 55602 S(12) C(7) C(12) 106(2) ? . . . S(12) C(7) C(11) 17(1) ? . . 55602 C(11) S(12) C(7) 69(4) ? 55602 . . S(12) C(7) C(12) 36(12) ? . . 55602 C(12) S(12) C(7) 6(1) ? 55602 . . S(12) C(7) S(11) 140(3) ? . . 55602 S(12) C(7) C(8) 123(3) ? . . . S(12) C(10) N(1) 112(3) ? . 55602 . S(12) C(10) C(9) 120(2) ? . 55602 55602 S(12) C(10) C(11) 6(1) ? . 55602 55602 C(11) S(12) C(10) 159(4) ? 55602 . 55602 C(12) S(12) C(10) 124(2) ? 55602 . 55602 S(12) C(11) C(10) 14(2) ? . 55602 55602 S(12) C(11) C(7) 93(4) ? . 55602 . S(12) C(11) C(12) 84(4) ? . 55602 55602 C(12) S(12) C(11) 75(4) ? 55602 . 55602 S(12) C(12) C(7) 113(2) ? . 55602 55602 S(12) C(12) C(12) 124(2) ? . 55602 . S(12) C(12) C(7) 137(14) ? . 55602 . S(12) C(12) C(11) 19(1) ? . 55602 55602 S(12) C(12) S(11) 134(2) ? . 55602 55602 S(12) C(12) C(8) 120(2) ? . 55602 . N(1) C(9) C(10) 12(4) ? . 55602 55602 C(10) N(1) C(9) 158(6) ? 55602 . 55602 N(1) C(9) C(8) 119(5) ? . 55602 55602 N(1) C(10) C(9) 8(2) ? . 55602 55602 N(1) C(10) C(11) 118(3) ? . 55602 55602 C(7) C(7) S(11) 122(3) ? 55602 . 55602 C(12) C(7) S(11) 112(3) ? . . 55602 C(11) C(7) S(11) 122(3) ? 55602 . 55602 C(7) S(11) C(12) 0(2) ? . 55602 55602 C(12) C(7) S(11) 175(16) ? 55602 . 55602 C(7) S(11) C(8) 78(3) ? . 55602 . C(8) C(7) S(11) 19(1) ? . . 55602 C(7) S(11) N(1) 103(2) ? . 55602 55602 C(7) S(11) C(9) 123(2) ? . 55602 . C(7) C(7) C(8) 138(3) ? . 55602 55602 C(7) C(7) C(12) 61(12) ? . 55602 . C(12) C(7) C(7) 9(1) ? . . 55602 C(7) C(7) S(12) 97(2) ? . 55602 55602 C(7) C(7) C(11) 114(2) ? . 55602 . C(11) C(7) C(7) 114(2) ? 55602 . 55602 C(7) C(7) C(12) 9(1) ? . 55602 55602 C(12) C(7) C(7) 61(12) ? 55602 . 55602 C(8) C(7) C(7) 138(3) ? . . 55602 C(12) C(7) C(8) 128(3) ? . . . C(11) C(7) C(8) 106(3) ? 55602 . . C(7) C(8) C(12) 3(2) ? . . 55602 C(12) C(7) C(8) 158(15) ? 55602 . . C(7) C(8) S(11) 81(3) ? . . 55602 C(7) C(8) C(9) 101(2) ? . . . C(7) C(11) C(10) 107(2) ? . 55602 55602 C(12) C(7) C(11) 124(2) ? . . 55602 C(7) C(11) C(12) 8(1) ? . 55602 55602 C(12) C(7) C(11) 53(12) ? 55602 . 55602 C(7) C(12) C(7) 109(14) ? . . 55602 C(7) C(12) C(8) 125(3) ? . . 55602 C(7) C(12) S(12) 113(2) ? . . 55602 C(7) C(12) C(11) 133(2) ? . . . C(7) C(12) C(12) 10(1) ? . . 55602 C(12) C(7) C(12) 70(12) ? 55602 . . C(7) C(12) C(7) 109(13) ? . 55602 55602 C(7) C(12) C(12) 98(13) ? . 55602 . C(7) C(12) C(11) 117(13) ? . 55602 55602 C(7) C(12) S(11) 3(13) ? . 55602 55602 C(7) C(12) C(8) 18(13) ? . 55602 . C(8) S(11) C(12) 78(3) ? . 55602 55602 C(12) C(8) S(11) 85(3) ? 55602 . 55602 C(8) S(11) N(1) 145(4) ? . 55602 55602 C(8) S(11) C(9) 136(4) ? . 55602 . C(9) C(8) S(11) 31(3) ? . . 55602 C(12) C(8) C(9) 104(2) ? 55602 . . C(8) C(9) S(11) 12(1) ? . . 55602 C(8) C(9) N(1) 119(5) ? . . 55602 C(8) C(9) C(10) 130(2) ? . . . C(8) C(12) C(7) 125(3) ? . 55602 55602 C(8) C(12) C(12) 114(2) ? . 55602 . C(8) C(12) C(11) 100(2) ? . 55602 55602 C(8) C(12) S(11) 16(1) ? . 55602 55602 C(9) S(11) C(12) 124(2) ? . 55602 55602 C(9) S(11) N(1) 21(1) ? . 55602 55602 N(1) C(9) S(11) 112(5) ? 55602 . 55602 C(10) C(9) S(11) 124(2) ? . . 55602 C(9) N(1) S(12) 157(6) ? . 55602 55602 C(9) N(1) S(11) 46(4) ? . 55602 55602 C(9) N(1) C(10) 158(7) ? . 55602 . C(10) C(9) N(1) 12(4) ? . . 55602 C(9) C(10) S(12) 120(2) ? . . 55602 C(9) C(10) C(11) 126(2) ? . . . C(9) C(10) N(1) 8(2) ? . . 55602 C(10) S(12) C(7) 131(2) ? . 55602 55602 C(10) S(12) C(12) 124(2) ? . 55602 . C(10) S(12) C(11) 159(3) ? . 55602 . C(11) C(10) S(12) 6(1) ? . . 55602 C(10) S(12) N(1) 28(1) ? . 55602 55602 N(1) C(10) S(12) 112(3) ? 55602 . 55602 C(10) N(1) S(12) 39(2) ? . 55602 55602 C(11) C(10) N(1) 118(3) ? . . 55602 C(10) N(1) S(11) 152(3) ? . 55602 55602 C(10) C(11) C(7) 107(2) ? . . 55602 C(10) C(11) C(12) 98(2) ? . . . C(10) C(11) S(12) 14(2) ? . . 55602 C(11) S(12) C(7) 69(3) ? . 55602 55602 C(7) C(11) S(12) 93(4) ? 55602 . 55602 C(11) S(12) C(12) 75(3) ? . 55602 . C(12) C(11) S(12) 84(3) ? . . 55602 C(11) S(12) N(1) 171(4) ? . 55602 55602 C(11) C(7) C(8) 106(3) ? . 55602 55602 C(11) C(7) C(12) 53(12) ? . 55602 . C(12) C(11) C(7) 8(1) ? . . 55602 C(11) C(7) S(12) 17(1) ? . 55602 55602 C(11) C(7) C(12) 124(2) ? . 55602 55602 C(11) C(12) C(7) 117(13) ? . . 55602 C(11) C(12) C(8) 100(2) ? . . 55602 C(11) C(12) S(12) 19(1) ? . . 55602 C(11) C(12) C(12) 143(2) ? . . 55602 C(12) S(12) C(7) 6(1) ? . 55602 55602 C(7) C(12) S(12) 137(13) ? 55602 . 55602 C(8) C(12) S(12) 120(2) ? 55602 . 55602 C(12) C(12) S(12) 124(2) ? 55602 . 55602 C(12) S(12) N(1) 96(1) ? . 55602 55602 C(12) C(7) C(8) 158(13) ? . 55602 55602 C(8) C(12) C(7) 18(11) ? 55602 . 55602 C(12) C(7) S(12) 36(12) ? . 55602 55602 C(12) C(7) C(12) 70(12) ? . 55602 55602 C(12) C(12) C(7) 98(13) ? 55602 . 55602 C(12) C(8) C(7) 3(2) ? . 55602 55602 C(12) C(8) C(9) 104(2) ? . 55602 55602 C(12) C(12) C(8) 114(2) ? 55602 . 55602 C(12) C(12) C(7) 10(1) ? . 55602 55602 C(12) C(12) C(11) 143(2) ? . 55602 55602 C(12) C(12) S(11) 101(2) ? . 55602 55602 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 S(2) Ni(1) S(1) C(1) -1.5(5) ? . . . . S(6) Ni(1) S(1) C(1) 176.0(5) ? . . . . S(1) Ni(1) S(2) C(2) 1.7(5) ? . . . . S(7) Ni(1) S(2) C(2) -179.8(5) ? . . . . S(1) Ni(1) S(6) C(4) 178.2(4) ? . . . . S(7) Ni(1) S(6) C(4) -0.3(3) ? . . . . S(2) Ni(1) S(7) C(5) 178.5(4) ? . . . . S(6) Ni(1) S(7) C(5) 1.0(4) ? . . . . Ni(1) S(1) C(1) S(3) -178.4(6) ? . . . . Ni(1) S(1) C(1) C(2) 0(1) ? . . . . Ni(1) S(2) C(2) S(4) -179.9(7) ? . . . . Ni(1) S(2) C(2) C(1) -1(1) ? . . . . C(3) S(3) C(1) S(1) -179.2(7) ? . . . . C(3) S(3) C(1) C(2) 1(1) ? . . . . C(1) S(3) C(3) S(4) -0.5(5) ? . . . . C(1) S(3) C(3) S(5) 179.9(8) ? . . . . C(3) S(4) C(2) S(2) 179.5(8) ? . . . . C(3) S(4) C(2) C(1) 1(1) ? . . . . C(2) S(4) C(3) S(3) -0.2(7) ? . . . . C(2) S(4) C(3) S(5) 179.4(5) ? . . . . Ni(1) S(6) C(4) S(8) -179.6(6) ? . . . . Ni(1) S(6) C(4) C(5) 0(1) ? . . . . Ni(1) S(7) C(5) S(9) 175.7(6) ? . . . . Ni(1) S(7) C(5) C(4) -1(1) ? . . . . C(6) S(8) C(4) S(6) 176.7(7) ? . . . . C(6) S(8) C(4) C(5) -2(1) ? . . . . C(4) S(8) C(6) S(9) 0.5(4) ? . . . . C(4) S(8) C(6) S(10) 180.0(7) ? . . . . C(6) S(9) C(5) S(7) -180.0(6) ? . . . . C(6) S(9) C(5) C(4) -2.4(9) ? . . . . C(5) S(9) C(6) S(8) 0.9(7) ? . . . . C(5) S(9) C(6) S(10) -178.6(8) ? . . . . C(12) S(11) N(1) S(12) -2(2) ? . . . . N(1) S(11) C(12) C(7) 3(4) ? . . . . N(1) S(11) C(12) C(11) 179(2) ? . . . . C(7) S(12) N(1) S(11) 1(2) ? . . . . N(1) S(12) C(7) C(8) -169(3) ? . . . . N(1) S(12) C(7) C(12) 0(3) ? . . . . S(1) C(1) C(2) S(2) 0(1) ? . . . . S(1) C(1) C(2) S(4) 178.9(8) ? . . . . S(3) C(1) C(2) S(2) 179.9(7) ? . . . . S(3) C(1) C(2) S(4) -1(1) ? . . . . S(6) C(4) C(5) S(7) 1(1) ? . . . . S(6) C(4) C(5) S(9) -175.9(8) ? . . . . S(8) C(4) C(5) S(7) -179.3(8) ? . . . . S(8) C(4) C(5) S(9) 3(1) ? . . . . S(12) C(7) C(8) C(9) -177(4) ? . . . . C(12) C(7) C(8) C(9) 13(6) ? . . . . S(12) C(7) C(12) S(11) -2(4) ? . . . . S(12) C(7) C(12) C(11) -177(5) ? . . . . C(8) C(7) C(12) S(11) 167(4) ? . . . . C(8) C(7) C(12) C(11) -7(10) ? . . . . C(7) C(8) C(9) C(10) -13(6) ? . . . . C(8) C(9) C(10) C(11) 5(7) ? . . . . C(9) C(10) C(11) C(12) 2(4) ? . . . . C(10) C(11) C(12) S(11) -177(3) ? . . . . C(10) C(11) C(12) C(7) -1(5) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Ni(1) S(1) 3.484(5) ? . 55502 Ni(1) C(1) 3.02(1) ? . . Ni(1) C(1) 3.60(1) ? . 55502 Ni(1) C(2) 3.01(1) ? . . Ni(1) C(2) 3.60(1) ? . 66502 Ni(1) C(4) 3.04(1) ? . . Ni(1) C(5) 3.00(1) ? . . S(1) Ni(1) 3.484(5) ? . 55502 S(1) S(1) 3.746(6) ? . 56502 S(1) S(2) 3.542(5) ? . 45501 S(1) S(2) 3.108(6) ? . . S(1) S(2) 3.693(5) ? . 55502 S(1) S(3) 3.002(5) ? . . S(1) S(4) 3.602(5) ? . 45501 S(1) S(6) 2.968(5) ? . . S(1) S(6) 3.619(6) ? . 56502 S(1) C(2) 2.65(2) ? . . S(2) S(1) 3.542(5) ? . 65501 S(2) S(1) 3.693(5) ? . 55502 S(2) S(2) 3.574(7) ? . 65502 S(2) S(4) 3.012(5) ? . . S(2) S(6) 3.484(5) ? . 65501 S(2) S(7) 2.992(5) ? . . S(2) C(1) 2.66(2) ? . . S(3) S(4) 3.730(5) ? . 45501 S(3) S(4) 2.899(6) ? . . S(3) S(5) 2.954(6) ? . . S(3) S(6) 3.640(6) ? . 56502 S(3) S(7) 3.764(4) ? . 55502 S(3) S(7) 3.773(4) ? . 66502 S(3) S(8) 3.636(6) ? . 56502 S(3) C(2) 2.64(2) ? . . S(3) C(4) 3.78(1) ? . 55502 S(3) C(5) 3.51(1) ? . 55502 S(4) S(1) 3.602(5) ? . 65501 S(4) S(3) 3.730(5) ? . 65501 S(4) S(5) 2.968(5) ? . . S(4) S(6) 3.763(4) ? . 66502 S(4) S(7) 3.646(6) ? . 65502 S(4) C(1) 2.63(2) ? . . S(5) S(8) 3.745(6) ? . 55502 S(5) S(9) 3.616(6) ? . 66502 S(5) S(11) 3.49(1) ? . 55401 S(5) C(5) 3.73(1) ? . 66502 S(5) C(6) 3.62(1) ? . 55502 S(5) C(7) 3.76(5) ? . 55502 S(5) C(8) 3.45(3) ? . 55502 S(5) C(10) 3.72(3) ? . 65401 S(5) C(11) 3.54(3) ? . 55401 S(6) S(1) 3.619(6) ? . 56502 S(6) S(2) 3.484(5) ? . 45501 S(6) S(3) 3.640(6) ? . 56502 S(6) S(4) 3.763(4) ? . 66502 S(6) S(7) 3.553(5) ? . 45501 S(6) S(7) 3.144(6) ? . . S(6) S(8) 3.031(5) ? . . S(6) C(1) 3.80(1) ? . 55502 S(6) C(2) 3.58(1) ? . 55502 S(6) C(5) 2.67(1) ? . . S(7) S(3) 3.764(4) ? . 55502 S(7) S(3) 3.773(4) ? . 66502 S(7) S(4) 3.646(6) ? . 65502 S(7) S(6) 3.553(5) ? . 65501 S(7) S(8) 3.591(5) ? . 65501 S(7) S(9) 3.035(5) ? . . S(7) C(3) 3.66(1) ? . 66502 S(7) C(4) 2.69(1) ? . . S(8) S(3) 3.636(6) ? . 56502 S(8) S(5) 3.745(6) ? . 55502 S(8) S(7) 3.591(5) ? . 45501 S(8) S(9) 2.878(6) ? . . S(8) S(10) 2.954(6) ? . . S(8) C(3) 3.77(1) ? . 55502 S(8) C(5) 2.65(1) ? . . S(9) S(5) 3.616(6) ? . 66502 S(9) S(10) 2.977(7) ? . . S(9) S(12) 3.77(1) ? . . S(9) C(4) 2.62(1) ? . . S(9) C(8) 3.79(2) ? . 66501 S(9) C(10) 3.51(3) ? . 55602 S(10) S(10) 3.269(6) ? . 56602 S(10) S(12) 3.64(1) ? . 56501 S(10) C(7) 3.71(6) ? . 55602 S(10) C(8) 3.61(4) ? . 56501 S(10) C(8) 3.68(4) ? . 55602 S(10) C(9) 3.64(3) ? . 66501 S(10) C(11) 3.40(4) ? . 56602 S(10) C(12) 3.77(5) ? . . S(11) S(5) 3.49(1) ? . 55601 S(11) S(12) 2.60(1) ? . . S(11) S(12) 2.97(1) ? . 55602 S(11) C(7) 2.63(3) ? . . S(11) C(10) 2.24(3) ? . 55602 S(11) C(11) 2.68(3) ? . . S(11) C(11) 3.01(3) ? . 55602 S(11) C(12) 2.41(3) ? . 55602 S(12) S(10) 3.64(1) ? . 54501 S(12) S(11) 2.97(1) ? . 55602 S(12) C(7) 2.46(5) ? . 55602 S(12) C(8) 2.77(3) ? . . S(12) C(8) 2.95(3) ? . 55602 S(12) C(9) 2.18(3) ? . 55602 S(12) C(12) 2.54(4) ? . . N(1) N(1) 3.56(6) ? . 65602 N(1) C(7) 2.63(4) ? . . N(1) C(7) 2.28(5) ? . 55602 N(1) C(8) 1.88(5) ? . 55602 N(1) C(9) 3.67(7) ? . 65501 N(1) C(10) 3.64(5) ? . 65501 N(1) C(11) 2.15(3) ? . 55602 N(1) C(12) 2.52(5) ? . . N(1) C(12) 2.36(4) ? . 55602 C(1) Ni(1) 3.60(1) ? . 55502 C(1) S(6) 3.80(1) ? . 55502 C(1) C(3) 2.63(2) ? . . C(2) Ni(1) 3.60(1) ? . 66502 C(2) S(6) 3.58(1) ? . 55502 C(2) C(3) 2.64(2) ? . . C(3) S(7) 3.66(1) ? . 66502 C(3) S(8) 3.77(1) ? . 55502 C(3) C(4) 3.63(2) ? . 55502 C(3) C(5) 3.61(2) ? . 66502 C(4) S(3) 3.78(1) ? . 55502 C(4) C(3) 3.63(2) ? . 55502 C(4) C(6) 2.61(2) ? . . C(5) S(3) 3.51(1) ? . 55502 C(5) S(5) 3.73(1) ? . 66502 C(5) C(3) 3.61(2) ? . 66502 C(5) C(6) 2.64(2) ? . . C(6) S(5) 3.62(1) ? . 55502 C(6) C(11) 3.73(4) ? . 56602 C(7) S(5) 3.76(5) ? . 55502 C(7) S(10) 3.71(6) ? . 55602 C(7) S(12) 2.46(5) ? . 55602 C(7) N(1) 2.28(5) ? . 55602 C(7) C(8) 2.80(4) ? . 55602 C(7) C(9) 2.29(5) ? . . C(7) C(9) 2.95(4) ? . 55602 C(7) C(10) 2.74(5) ? . . C(7) C(10) 2.60(4) ? . 55602 C(7) C(11) 2.66(6) ? . . C(8) S(5) 3.45(3) ? . 55502 C(8) S(9) 3.79(2) ? . 44501 C(8) S(10) 3.61(4) ? . 54501 C(8) S(10) 3.68(4) ? . 55602 C(8) S(12) 2.95(3) ? . 55602 C(8) N(1) 1.88(5) ? . 55602 C(8) C(7) 2.80(4) ? . 55602 C(8) C(9) 3.71(5) ? . 44602 C(8) C(10) 2.65(4) ? . . C(8) C(11) 3.34(4) ? . . C(8) C(11) 2.43(4) ? . 55602 C(8) C(12) 2.60(4) ? . . C(9) S(10) 3.64(3) ? . 44501 C(9) S(12) 2.18(3) ? . 55602 C(9) N(1) 3.67(7) ? . 45501 C(9) C(7) 2.95(4) ? . 55602 C(9) C(8) 3.71(5) ? . 44602 C(9) C(10) 3.63(6) ? . 45602 C(9) C(11) 2.68(4) ? . . C(9) C(11) 3.74(5) ? . 55602 C(9) C(12) 2.68(4) ? . . C(9) C(12) 2.56(5) ? . 55602 C(10) S(5) 3.72(3) ? . 45601 C(10) S(9) 3.51(3) ? . 55602 C(10) S(11) 2.24(3) ? . 55602 C(10) N(1) 3.64(5) ? . 45501 C(10) C(7) 2.60(4) ? . 55602 C(10) C(9) 3.63(6) ? . 45602 C(10) C(12) 2.34(4) ? . . C(10) C(12) 2.93(5) ? . 55602 C(11) S(5) 3.54(3) ? . 55601 C(11) S(10) 3.40(4) ? . 56602 C(11) S(11) 3.01(3) ? . 55602 C(11) N(1) 2.15(3) ? . 55602 C(11) C(6) 3.73(4) ? . 56602 C(11) C(8) 2.43(4) ? . 55602 C(11) C(9) 3.74(5) ? . 55602 C(11) C(12) 2.69(5) ? . 55602 C(12) S(10) 3.77(5) ? . . C(12) S(11) 2.41(3) ? . 55602 C(12) S(12) 2.54(4) ? . . C(12) N(1) 2.52(5) ? . . C(12) N(1) 2.36(4) ? . 55602 C(12) C(8) 2.60(4) ? . . C(12) C(9) 2.68(4) ? . . C(12) C(9) 2.56(5) ? . 55602 C(12) C(10) 2.34(4) ? . . C(12) C(10) 2.93(5) ? . 55602 C(12) C(11) 2.69(5) ? . 55602 #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================