# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1350 loop_ _publ_author_name 'Jayanty, Subbalakshmi' 'Akutagawa, Tomoyuki' 'Nakamura, Takayoshi' _publ_contact_author_name 'Akutagawa, Tomoyuki' _publ_contact_author_email akuta@tagen.tohoku.ac.jp _publ_section_title ; Highly Polar 7,7-Bis(N,N-dimethylpiperazinium)-8, 8-dicyanoquinodimethane in [Ni(dmit)2]- Salt; Crystal Structure and Magnetic Properties ; # Attachment '- 1 100K.cif' data_2june _database_code_depnum_ccdc_archive 'CCDC 781841' #TrackingRef '- 1 100K.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C35 H36 N6 Ni2 O S20 ' _chemical_formula_moiety 'C35 H36 N6 Ni2 O S20 ' _chemical_formula_weight 1315.31 _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 11.965(3) _cell_length_b 13.810(4) _cell_length_c 17.296(4) _cell_angle_alpha 76.003(11) _cell_angle_beta 78.762(10) _cell_angle_gamma 71.809(10) _cell_volume 2612.2(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 31141 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.6 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.15 _exptl_crystal_density_diffrn 1.672 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1344.00 _exptl_absorpt_coefficient_mu 1.558 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.579 _exptl_absorpt_correction_T_max 0.792 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_ambient_temperature 100 _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 43531 _diffrn_reflns_av_R_equivalents 0.038 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.992 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 22 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 11876 _reflns_number_gt 8108 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0317 _refine_ls_wR_factor_ref 0.0510 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8142 _refine_ls_number_parameters 619 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979) 982.1980 1360.8700 403.3650 ; _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.49 _refine_diff_density_min -0.39 _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 C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 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) ; Ni Ni 0.339 1.112 ; 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) ; O O 0.011 0.006 ; 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 0.12690(3) 0.53938(3) 0.62461(2) 0.04149(8) Uani 1.00 1 d . . . Ni(2) Ni 0.0000 0.0000 0.0000 0.04003(11) Uani 1.00 2 d S . . Ni(3) Ni 0.0000 0.5000 0.0000 0.03266(10) Uani 1.00 2 d S . . S(1) S 0.22972(7) 0.46757(7) 0.52510(5) 0.0594(2) Uani 1.00 1 d . . . S(2) S 0.49041(7) 0.35390(8) 0.49553(6) 0.0717(2) Uani 1.00 1 d . . . S(3) S 0.73361(8) 0.26736(8) 0.53966(8) 0.0856(3) Uani 1.00 1 d . . . S(4) S 0.53052(8) 0.36643(8) 0.65151(6) 0.0741(2) Uani 1.00 1 d . . . S(5) S 0.27275(7) 0.48026(6) 0.69527(5) 0.0579(2) Uani 1.00 1 d . . . S(6) S 0.01723(6) 0.60556(6) 0.72514(4) 0.05003(19) Uani 1.00 1 d . . . S(7) S -0.24329(7) 0.72790(6) 0.74649(5) 0.0548(2) Uani 1.00 1 d . . . S(8) S -0.47101(7) 0.84474(8) 0.68095(6) 0.0695(2) Uani 1.00 1 d . . . S(9) S -0.26870(6) 0.72591(6) 0.58390(5) 0.0544(2) Uani 1.00 1 d . . . S(10) S -0.01418(6) 0.60088(6) 0.55133(4) 0.0531(2) Uani 1.00 1 d . . . S(11) S 0.17271(6) -0.08869(5) 0.03156(4) 0.04789(18) Uani 1.00 1 d . . . S(12) S 0.36715(7) -0.02473(6) 0.07913(5) 0.0576(2) Uani 1.00 1 d . . . S(13) S 0.46928(9) 0.13248(8) 0.10798(6) 0.0788(3) Uani 1.00 1 d . . . S(14) S 0.23182(7) 0.19181(6) 0.05648(5) 0.0552(2) Uani 1.00 1 d . . . S(15) S 0.02844(6) 0.14561(5) 0.00477(4) 0.04856(18) Uani 1.00 1 d . . . S(16) S 0.13990(5) 0.49984(6) 0.06217(4) 0.04589(18) Uani 1.00 1 d . . . S(17) S 0.40588(5) 0.42679(6) 0.02430(4) 0.04656(18) Uani 1.00 1 d . . . S(18) S 0.62873(6) 0.32772(7) -0.06930(5) 0.0646(2) Uani 1.00 1 d . . . S(19) S 0.39271(6) 0.35514(6) -0.11628(4) 0.04551(17) Uani 1.00 1 d . . . S(20) S 0.12313(5) 0.42406(5) -0.09125(4) 0.03945(16) Uani 1.00 1 d . . . O(1) O 0.2929(2) 0.1027(2) 0.7716(2) 0.1015(11) Uani 1.00 1 d . . . N(1) N 0.4733(3) -0.1070(2) 0.2950(2) 0.1004(11) Uani 1.00 1 d . . . N(2) N 0.1119(2) 0.0729(2) 0.23817(15) 0.0703(9) Uani 1.00 1 d . . . N(3) N 0.06811(18) 0.11734(16) 0.69356(11) 0.0394(5) Uani 1.00 1 d . . . N(4) N 0.15318(18) -0.06267(15) 0.71626(11) 0.0365(5) Uani 1.00 1 d . . . N(5) N -0.0935(2) 0.31325(16) 0.72720(13) 0.0466(6) Uani 1.00 1 d . . . N(6) N 0.2673(2) -0.26565(16) 0.80664(13) 0.0441(6) Uani 1.00 1 d . . . C(1) C 0.3672(2) 0.4158(2) 0.55571(19) 0.0540(8) Uani 1.00 1 d . . . C(2) C 0.5924(2) 0.3254(2) 0.5619(2) 0.0649(10) Uani 1.00 1 d . . . C(3) C 0.3857(2) 0.4217(2) 0.62910(19) 0.0533(8) Uani 1.00 1 d . . . C(4) C -0.1176(2) 0.6634(2) 0.68954(15) 0.0422(6) Uani 1.00 1 d . . . C(5) C -0.3342(2) 0.7693(2) 0.67188(18) 0.0498(7) Uani 1.00 1 d . . . C(6) C -0.1297(2) 0.6615(2) 0.61390(15) 0.0423(6) Uani 1.00 1 d . . . C(7) C 0.2290(2) 0.0041(2) 0.04853(14) 0.0445(7) Uani 1.00 1 d . . . C(8) C 0.3623(2) 0.1013(2) 0.08332(17) 0.0557(8) Uani 1.00 1 d . . . C(9) C 0.1652(2) 0.1057(2) 0.03765(14) 0.0442(7) Uani 1.00 1 d . . . C(10) C 0.26488(19) 0.44530(18) 0.00244(14) 0.0347(5) Uani 1.00 1 d . . . C(11) C 0.4833(2) 0.3677(2) -0.05436(16) 0.0441(6) Uani 1.00 1 d . . . C(12) C 0.2575(2) 0.41244(18) -0.06408(14) 0.0347(5) Uani 1.00 1 d . . . C(13) C 0.3787(3) -0.0586(2) 0.31187(18) 0.0657(10) Uani 1.00 1 d . . . C(14) C 0.1826(2) 0.0389(2) 0.28127(16) 0.0542(8) Uani 1.00 1 d . . . C(15) C 0.2646(2) -0.0003(2) 0.33694(16) 0.0510(7) Uani 1.00 1 d . . . C(16) C 0.2324(2) 0.0157(2) 0.41832(15) 0.0418(6) Uani 1.00 1 d . . . C(17) C 0.3139(2) -0.0272(2) 0.47430(15) 0.0481(7) Uani 1.00 1 d . . . C(18) C 0.2814(2) -0.0202(2) 0.55346(15) 0.0457(7) Uani 1.00 1 d . . . C(19) C 0.1660(2) 0.03327(19) 0.58076(14) 0.0378(6) Uani 1.00 1 d . . . C(20) C 0.0859(2) 0.08245(19) 0.52495(14) 0.0393(6) Uani 1.00 1 d . . . C(21) C 0.1186(2) 0.0735(2) 0.44595(14) 0.0415(6) Uani 1.00 1 d . . . C(22) C 0.1281(2) 0.02978(18) 0.66658(14) 0.0349(6) Uani 1.00 1 d . . . C(23) C 0.0955(2) 0.2170(2) 0.65711(16) 0.0478(7) Uani 1.00 1 d . . . C(24) C -0.0127(2) 0.3065(2) 0.64935(16) 0.0502(7) Uani 1.00 1 d . . . C(25) C -0.2051(3) 0.3983(2) 0.7094(2) 0.0789(11) Uani 1.00 1 d . . . C(26) C -0.0429(3) 0.3384(2) 0.78938(19) 0.0730(11) Uani 1.00 1 d . . . C(27) C -0.1232(2) 0.2111(2) 0.75524(16) 0.0477(7) Uani 1.00 1 d . . . C(28) C -0.0140(2) 0.1213(2) 0.76870(14) 0.0441(6) Uani 1.00 1 d . . . C(29) C 0.1576(2) -0.15966(19) 0.69197(15) 0.0402(6) Uani 1.00 1 d . . . C(30) C 0.2626(2) -0.2465(2) 0.71738(15) 0.0435(7) Uani 1.00 1 d . . . C(31) C 0.3809(2) -0.3444(2) 0.8261(2) 0.0682(10) Uani 1.00 1 d . . . C(32) C 0.1669(2) -0.3067(2) 0.85423(17) 0.0584(9) Uani 1.00 1 d . . . C(33) C 0.2643(2) -0.1649(2) 0.82752(15) 0.0452(7) Uani 1.00 1 d . . . C(34) C 0.1580(2) -0.07672(19) 0.80285(14) 0.0405(6) Uani 1.00 1 d . . . C(36) C 0.2957(3) 0.1416(4) 0.8369(2) 0.1050(17) Uani 1.00 1 d . . . H(1) H 0.3936 -0.0619 0.4568 0.052 Uiso 1.00 1 c R . . H(2) H 0.3378 -0.0519 0.5903 0.051 Uiso 1.00 1 c R . . H(3) H 0.0084 0.1224 0.5418 0.045 Uiso 1.00 1 c R . . H(4) H 0.0627 0.1071 0.4089 0.049 Uiso 1.00 1 c R . . H(5) H 0.1431 0.2288 0.6899 0.057 Uiso 1.00 1 c R . . H(6) H 0.1384 0.2122 0.6052 0.057 Uiso 1.00 1 c R . . H(7) H -0.0548 0.2994 0.6108 0.059 Uiso 1.00 1 c R . . H(8) H 0.0109 0.3687 0.6314 0.059 Uiso 1.00 1 c R . . H(9) H -0.1754 0.2130 0.8042 0.055 Uiso 1.00 1 c R . . H(10) H -0.1612 0.2012 0.7156 0.055 Uiso 1.00 1 c R . . H(11) H -0.0361 0.0583 0.7857 0.051 Uiso 1.00 1 c R . . H(12) H 0.0238 0.1300 0.8090 0.050 Uiso 1.00 1 c R . . H(13) H 0.0875 -0.1792 0.7161 0.050 Uiso 1.00 1 c R . . H(14) H 0.1617 -0.1473 0.6351 0.050 Uiso 1.00 1 c R . . H(15) H 0.3327 -0.2295 0.6894 0.053 Uiso 1.00 1 c R . . H(16) H 0.2586 -0.3081 0.7041 0.053 Uiso 1.00 1 c R . . H(17) H 0.2629 -0.1754 0.8840 0.056 Uiso 1.00 1 c R . . H(18) H 0.3341 -0.1462 0.8011 0.056 Uiso 1.00 1 c R . . H(19) H 0.1639 -0.0146 0.8141 0.049 Uiso 1.00 1 c R . . H(20) H 0.0878 -0.0921 0.8323 0.049 Uiso 1.00 1 c R . . H(21) H -0.1965 0.4624 0.7147 0.086 Uiso 1.00 1 c R . . H(22) H -0.2703 0.3830 0.7461 0.086 Uiso 1.00 1 c R . . H(23) H -0.2187 0.4032 0.6561 0.086 Uiso 1.00 1 c R . . H(24) H -0.0002 0.2759 0.8205 0.092 Uiso 1.00 1 c R . . H(25) H -0.1052 0.3756 0.8234 0.092 Uiso 1.00 1 c R . . H(26) H 0.0092 0.3798 0.7639 0.092 Uiso 1.00 1 c R . . H(27) H 0.3698 -0.4119 0.8381 0.079 Uiso 1.00 1 c R . . H(28) H 0.4047 -0.3321 0.8713 0.078 Uiso 1.00 1 c R . . H(29) H 0.4404 -0.3396 0.7813 0.079 Uiso 1.00 1 c R . . H(30) H 0.1005 -0.2502 0.8654 0.070 Uiso 1.00 1 c R . . H(31) H 0.1908 -0.3501 0.9033 0.070 Uiso 1.00 1 c R . . H(32) H 0.1456 -0.3458 0.8240 0.070 Uiso 1.00 1 c R . . H(33) H 0.3661 0.1623 0.8302 0.125 Uiso 1.00 1 c R . . H(34) H 0.2939 0.0891 0.8839 0.125 Uiso 1.00 1 c R . . H(35) H 0.2285 0.1997 0.8421 0.125 Uiso 1.00 1 c R . . H(36) H 0.365(3) 0.097(3) 0.741(2) 0.097(14) Uiso 1.00 1 c . . . 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) 0.04117(18) 0.04168(18) 0.04377(18) -0.01220(14) -0.01224(14) -0.00605(14) Ni(2) 0.0423(2) 0.0380(2) 0.0306(2) -0.0040(2) -0.00067(18) -0.00243(18) Ni(3) 0.0250(2) 0.0376(2) 0.0357(2) -0.00739(17) -0.00554(16) -0.00788(18) S(1) 0.0451(3) 0.0828(5) 0.0553(4) -0.0148(3) -0.0092(3) -0.0242(4) S(2) 0.0480(4) 0.0885(6) 0.0817(6) -0.0156(4) 0.0007(4) -0.0336(5) S(3) 0.0473(4) 0.0711(6) 0.1384(9) -0.0059(4) -0.0076(5) -0.0377(6) S(4) 0.0506(4) 0.0751(5) 0.0952(6) 0.0022(4) -0.0274(4) -0.0253(5) S(5) 0.0517(4) 0.0620(4) 0.0594(4) 0.0003(3) -0.0229(3) -0.0193(3) S(6) 0.0469(3) 0.0578(4) 0.0464(3) -0.0054(3) -0.0192(3) -0.0137(3) S(7) 0.0466(3) 0.0643(4) 0.0523(4) -0.0059(3) -0.0119(3) -0.0170(3) S(8) 0.0379(3) 0.0827(6) 0.0830(5) -0.0095(3) -0.0119(3) -0.0135(4) S(9) 0.0451(3) 0.0669(4) 0.0513(4) -0.0107(3) -0.0192(3) -0.0076(3) S(10) 0.0481(3) 0.0708(4) 0.0376(3) -0.0095(3) -0.0125(2) -0.0090(3) S(11) 0.0496(3) 0.0399(3) 0.0463(3) -0.0001(2) -0.0096(2) -0.0076(2) S(12) 0.0513(4) 0.0570(4) 0.0607(4) -0.0041(3) -0.0154(3) -0.0123(3) S(13) 0.0733(5) 0.0847(6) 0.0897(6) -0.0275(5) -0.0247(5) -0.0191(5) S(14) 0.0629(4) 0.0466(4) 0.0535(4) -0.0178(3) -0.0094(3) -0.0005(3) S(15) 0.0483(3) 0.0385(3) 0.0491(3) -0.0053(2) -0.0047(3) -0.0007(2) S(16) 0.0289(2) 0.0672(4) 0.0470(3) -0.0083(2) -0.0058(2) -0.0271(3) S(17) 0.0271(2) 0.0594(4) 0.0553(3) -0.0059(2) -0.0111(2) -0.0184(3) S(18) 0.0276(3) 0.0773(5) 0.0800(5) 0.0036(3) -0.0055(3) -0.0241(4) S(19) 0.0328(3) 0.0523(4) 0.0479(3) -0.0036(2) -0.0019(2) -0.0166(3) S(20) 0.0301(2) 0.0499(3) 0.0402(3) -0.0071(2) -0.0076(2) -0.0150(2) O(1) 0.0705(18) 0.152(2) 0.096(2) -0.0530(19) -0.0186(16) -0.014(2) N(1) 0.085(2) 0.095(2) 0.085(2) -0.0006(19) 0.0350(18) -0.0185(19) N(2) 0.0651(17) 0.115(2) 0.0438(14) -0.0394(16) 0.0002(12) -0.0266(15) N(3) 0.0479(12) 0.0362(11) 0.0307(9) -0.0150(9) 0.0024(8) -0.0019(8) N(4) 0.0448(11) 0.0352(10) 0.0300(9) -0.0116(8) -0.0068(8) -0.0053(8) N(5) 0.0607(14) 0.0357(11) 0.0385(11) -0.0101(10) -0.0018(10) -0.0065(9) N(6) 0.0511(12) 0.0378(11) 0.0413(11) -0.0109(9) -0.0132(9) 0.0001(9) C(1) 0.0427(15) 0.0574(18) 0.0663(18) -0.0170(13) -0.0053(13) -0.0173(14) C(2) 0.0509(17) 0.0503(18) 0.096(2) -0.0162(14) -0.0081(16) -0.0173(17) C(3) 0.0423(14) 0.0484(16) 0.0702(19) -0.0088(12) -0.0150(13) -0.0122(14) C(4) 0.0417(13) 0.0410(13) 0.0451(14) -0.0115(11) -0.0118(11) -0.0056(11) C(5) 0.0417(14) 0.0484(15) 0.0614(17) -0.0178(12) -0.0118(12) -0.0037(13) C(6) 0.0409(13) 0.0454(14) 0.0416(13) -0.0134(11) -0.0134(10) -0.0019(11) C(7) 0.0472(14) 0.0469(15) 0.0325(12) -0.0064(12) -0.0049(10) -0.0040(10) C(8) 0.0620(18) 0.0610(18) 0.0420(14) -0.0189(15) -0.0035(13) -0.0066(13) C(9) 0.0513(15) 0.0430(14) 0.0323(12) -0.0119(12) -0.0013(10) -0.0012(10) C(10) 0.0232(10) 0.0369(12) 0.0417(12) -0.0058(9) -0.0072(9) -0.0045(10) C(11) 0.0325(12) 0.0423(14) 0.0507(14) -0.0040(10) -0.0066(10) -0.0042(11) C(12) 0.0284(11) 0.0335(12) 0.0389(12) -0.0068(9) -0.0050(9) -0.0032(9) C(13) 0.079(2) 0.065(2) 0.0423(16) -0.0168(17) 0.0128(15) -0.0105(14) C(14) 0.0644(18) 0.072(2) 0.0352(13) -0.0363(16) 0.0110(13) -0.0174(13) C(15) 0.0573(17) 0.0538(17) 0.0381(13) -0.0168(13) 0.0048(12) -0.0087(12) C(16) 0.0476(14) 0.0394(13) 0.0342(12) -0.0134(11) 0.0012(10) -0.0029(10) C(17) 0.0401(13) 0.0492(15) 0.0407(13) -0.0018(11) 0.0031(11) -0.0029(11) C(18) 0.0399(13) 0.0483(15) 0.0394(13) -0.0050(11) -0.0065(10) 0.0002(11) C(19) 0.0419(13) 0.0372(13) 0.0308(11) -0.0100(10) -0.0039(9) -0.0019(9) C(20) 0.0363(12) 0.0415(13) 0.0355(12) -0.0070(10) -0.0032(9) -0.0055(10) C(21) 0.0423(13) 0.0444(14) 0.0350(12) -0.0107(11) -0.0076(10) -0.0019(10) C(22) 0.0338(11) 0.0359(12) 0.0331(11) -0.0094(9) -0.0043(9) -0.0035(9) C(23) 0.0569(16) 0.0396(14) 0.0451(14) -0.0204(12) 0.0042(12) -0.0043(11) C(24) 0.0674(18) 0.0391(14) 0.0411(14) -0.0197(13) -0.0015(12) -0.0004(11) C(25) 0.082(2) 0.0500(19) 0.082(2) 0.0018(17) -0.0050(19) -0.0019(17) C(26) 0.118(3) 0.057(2) 0.0543(18) -0.030(2) -0.0141(19) -0.0203(15) C(27) 0.0558(16) 0.0399(14) 0.0407(14) -0.0134(12) 0.0086(11) -0.0076(11) C(28) 0.0561(15) 0.0375(13) 0.0328(12) -0.0141(11) 0.0061(11) -0.0041(10) C(29) 0.0506(14) 0.0377(13) 0.0362(12) -0.0156(11) -0.0105(10) -0.0059(10) C(30) 0.0544(15) 0.0360(13) 0.0418(13) -0.0126(11) -0.0080(11) -0.0091(10) C(31) 0.069(2) 0.0550(19) 0.071(2) -0.0007(15) -0.0297(17) -0.0004(16) C(32) 0.077(2) 0.0479(17) 0.0497(16) -0.0262(15) -0.0066(14) 0.0022(13) C(33) 0.0564(16) 0.0450(14) 0.0384(13) -0.0180(12) -0.0131(11) -0.0051(11) C(34) 0.0539(15) 0.0388(13) 0.0294(11) -0.0146(11) -0.0083(10) -0.0034(9) C(36) 0.073(2) 0.156(4) 0.083(2) -0.022(2) 0.005(2) -0.043(3) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SHELXS97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _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) 2.1674(9) yes . . Ni(1) S(5) 2.1598(9) yes . . Ni(1) S(6) 2.1705(7) yes . . Ni(1) S(10) 2.1436(8) yes . . Ni(2) S(11) 2.1458(6) yes . . Ni(2) S(11) 2.1458(6) yes . 2_555 Ni(2) S(15) 2.1644(7) yes . . Ni(2) S(15) 2.1644(7) yes . 2_555 Ni(3) S(16) 2.1579(7) yes . . Ni(3) S(16) 2.1579(7) yes . 2_565 Ni(3) S(20) 2.1658(6) yes . . Ni(3) S(20) 2.1658(6) yes . 2_565 S(1) C(1) 1.709(3) yes . . S(2) C(1) 1.741(2) yes . . S(2) C(2) 1.729(3) yes . . S(3) C(2) 1.642(2) yes . . S(4) C(2) 1.728(3) yes . . S(4) C(3) 1.740(2) yes . . S(5) C(3) 1.718(2) yes . . S(6) C(4) 1.721(2) yes . . S(7) C(4) 1.742(2) yes . . S(7) C(5) 1.725(3) yes . . S(8) C(5) 1.645(2) yes . . S(9) C(5) 1.724(3) yes . . S(9) C(6) 1.737(2) yes . . S(10) C(6) 1.707(2) yes . . S(11) C(7) 1.726(3) yes . . S(12) C(7) 1.732(2) yes . . S(12) C(8) 1.741(3) yes . . S(13) C(8) 1.628(4) yes . . S(14) C(8) 1.732(2) yes . . S(14) C(9) 1.743(3) yes . . S(15) C(9) 1.718(2) yes . . S(16) C(10) 1.715(2) yes . . S(17) C(10) 1.728(2) yes . . S(17) C(11) 1.717(2) yes . . S(18) C(11) 1.641(2) yes . . S(19) C(11) 1.736(3) yes . . S(19) C(12) 1.742(2) yes . . S(20) C(12) 1.711(2) yes . . O(1) C(36) 1.372(6) yes . . N(1) C(13) 1.143(4) yes . . N(2) C(14) 1.149(4) yes . . N(3) C(22) 1.340(3) yes . . N(3) C(23) 1.476(3) yes . . N(3) C(28) 1.470(2) yes . . N(4) C(22) 1.337(2) yes . . N(4) C(29) 1.481(3) yes . . N(4) C(34) 1.473(3) yes . . N(5) C(24) 1.501(3) yes . . N(5) C(25) 1.504(3) yes . . N(5) C(26) 1.486(5) yes . . N(5) C(27) 1.505(3) yes . . N(6) C(30) 1.511(3) yes . . N(6) C(31) 1.490(3) yes . . N(6) C(32) 1.503(4) yes . . N(6) C(33) 1.508(3) yes . . C(1) C(3) 1.356(5) yes . . C(4) C(6) 1.352(3) yes . . C(7) C(9) 1.358(3) yes . . C(10) C(12) 1.362(3) yes . . C(13) C(15) 1.397(4) yes . . C(14) C(15) 1.403(4) yes . . C(15) C(16) 1.437(3) yes . . C(16) C(17) 1.403(3) yes . . C(16) C(21) 1.405(3) yes . . C(17) C(18) 1.367(3) yes . . C(18) C(19) 1.397(3) yes . . C(19) C(20) 1.396(3) yes . . C(19) C(22) 1.459(3) yes . . C(20) C(21) 1.371(3) yes . . C(23) C(24) 1.486(3) yes . . C(27) C(28) 1.506(3) yes . . C(29) C(30) 1.493(3) yes . . C(33) C(34) 1.509(3) yes . . O(1) H(36) 0.91(3) no . . C(17) H(1) 0.950 no . . C(18) H(2) 0.950 no . . C(20) H(3) 0.950 no . . C(21) H(4) 0.950 no . . C(23) H(5) 0.950 no . . C(23) H(6) 0.950 no . . C(24) H(7) 0.950 no . . C(24) H(8) 0.950 no . . C(25) H(21) 0.950 no . . C(25) H(22) 0.950 no . . C(25) H(23) 0.950 no . . C(26) H(24) 0.950 no . . C(26) H(25) 0.950 no . . C(26) H(26) 0.950 no . . C(27) H(9) 0.950 no . . C(27) H(10) 0.950 no . . C(28) H(11) 0.950 no . . C(28) H(12) 0.950 no . . C(29) H(13) 0.950 no . . C(29) H(14) 0.950 no . . C(30) H(15) 0.950 no . . C(30) H(16) 0.950 no . . C(31) H(27) 0.950 no . . C(31) H(28) 0.950 no . . C(31) H(29) 0.950 no . . C(32) H(30) 0.950 no . . C(32) H(31) 0.950 no . . C(32) H(32) 0.950 no . . C(33) H(17) 0.950 no . . C(33) H(18) 0.950 no . . C(34) H(19) 0.950 no . . C(34) H(20) 0.950 no . . C(36) H(33) 0.950 no . . C(36) H(34) 0.950 no . . C(36) H(35) 0.950 no . . 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(1) Ni(1) S(5) 93.01(3) yes . . . S(1) Ni(1) S(6) 176.68(4) yes . . . S(1) Ni(1) S(10) 86.00(3) yes . . . S(5) Ni(1) S(6) 88.45(3) yes . . . S(5) Ni(1) S(10) 178.01(3) yes . . . S(6) Ni(1) S(10) 92.62(2) yes . . . S(11) Ni(2) S(11) 180.00(3) yes . . 2_555 S(11) Ni(2) S(15) 92.92(2) yes . . . S(11) Ni(2) S(15) 87.08(2) yes . . 2_555 S(11) Ni(2) S(15) 87.08(2) yes 2_555 . . S(11) Ni(2) S(15) 92.92(2) yes 2_555 . 2_555 S(15) Ni(2) S(15) 180.00(3) yes . . 2_555 S(16) Ni(3) S(16) 180.00(3) yes . . 2_565 S(16) Ni(3) S(20) 93.13(2) yes . . . S(16) Ni(3) S(20) 86.87(2) yes . . 2_565 S(16) Ni(3) S(20) 86.87(2) yes 2_565 . . S(16) Ni(3) S(20) 93.13(2) yes 2_565 . 2_565 S(20) Ni(3) S(20) 180.00(3) yes . . 2_565 Ni(1) S(1) C(1) 102.22(12) yes . . . C(1) S(2) C(2) 97.20(16) yes . . . C(2) S(4) C(3) 97.59(16) yes . . . Ni(1) S(5) C(3) 101.74(11) yes . . . Ni(1) S(6) C(4) 102.36(9) yes . . . C(4) S(7) C(5) 96.32(13) yes . . . C(5) S(9) C(6) 96.84(13) yes . . . Ni(1) S(10) C(6) 102.88(9) yes . . . Ni(2) S(11) C(7) 102.84(8) yes . . . C(7) S(12) C(8) 97.39(14) yes . . . C(8) S(14) C(9) 97.31(15) yes . . . Ni(2) S(15) C(9) 102.31(10) yes . . . Ni(3) S(16) C(10) 102.17(10) yes . . . C(10) S(17) C(11) 97.44(13) yes . . . C(11) S(19) C(12) 97.08(12) yes . . . Ni(3) S(20) C(12) 102.11(8) yes . . . C(22) N(3) C(23) 121.66(19) yes . . . C(22) N(3) C(28) 124.3(2) yes . . . C(23) N(3) C(28) 113.2(2) yes . . . C(22) N(4) C(29) 122.2(2) yes . . . C(22) N(4) C(34) 124.1(2) yes . . . C(29) N(4) C(34) 112.89(18) yes . . . C(24) N(5) C(25) 107.4(2) yes . . . C(24) N(5) C(26) 113.9(2) yes . . . C(24) N(5) C(27) 106.6(2) yes . . . C(25) N(5) C(26) 108.0(2) yes . . . C(25) N(5) C(27) 109.0(2) yes . . . C(26) N(5) C(27) 111.8(2) yes . . . C(30) N(6) C(31) 109.1(2) yes . . . C(30) N(6) C(32) 111.3(2) yes . . . C(30) N(6) C(33) 108.02(18) yes . . . C(31) N(6) C(32) 108.1(2) yes . . . C(31) N(6) C(33) 108.9(2) yes . . . C(32) N(6) C(33) 111.4(2) yes . . . S(1) C(1) S(2) 122.7(2) yes . . . S(1) C(1) C(3) 120.9(2) yes . . . S(2) C(1) C(3) 116.4(2) yes . . . S(2) C(2) S(3) 122.4(2) yes . . . S(2) C(2) S(4) 113.11(16) yes . . . S(3) C(2) S(4) 124.4(2) yes . . . S(4) C(3) S(5) 122.5(2) yes . . . S(4) C(3) C(1) 115.7(2) yes . . . S(5) C(3) C(1) 121.8(2) yes . . . S(6) C(4) S(7) 123.06(16) yes . . . S(6) C(4) C(6) 120.33(18) yes . . . S(7) C(4) C(6) 116.60(18) yes . . . S(7) C(5) S(8) 124.40(19) yes . . . S(7) C(5) S(9) 114.10(14) yes . . . S(8) C(5) S(9) 121.50(19) yes . . . S(9) C(6) S(10) 122.21(16) yes . . . S(9) C(6) C(4) 116.03(17) yes . . . S(10) C(6) C(4) 121.75(19) yes . . . S(11) C(7) S(12) 123.15(14) yes . . . S(11) C(7) C(9) 120.5(2) yes . . . S(12) C(7) C(9) 116.3(2) yes . . . S(12) C(8) S(13) 124.23(16) yes . . . S(12) C(8) S(14) 112.8(2) yes . . . S(13) C(8) S(14) 122.9(2) yes . . . S(14) C(9) S(15) 122.67(14) yes . . . S(14) C(9) C(7) 116.1(2) yes . . . S(15) C(9) C(7) 121.2(2) yes . . . S(16) C(10) S(17) 122.08(16) yes . . . S(16) C(10) C(12) 121.29(18) yes . . . S(17) C(10) C(12) 116.62(16) yes . . . S(17) C(11) S(18) 123.04(19) yes . . . S(17) C(11) S(19) 113.39(13) yes . . . S(18) C(11) S(19) 123.58(17) yes . . . S(19) C(12) S(20) 123.27(16) yes . . . S(19) C(12) C(10) 115.47(18) yes . . . S(20) C(12) C(10) 121.23(16) yes . . . N(1) C(13) C(15) 176.7(3) yes . . . N(2) C(14) C(15) 177.0(3) yes . . . C(13) C(15) C(14) 118.1(2) yes . . . C(13) C(15) C(16) 120.3(2) yes . . . C(14) C(15) C(16) 121.6(2) yes . . . C(15) C(16) C(17) 121.0(2) yes . . . C(15) C(16) C(21) 122.1(2) yes . . . C(17) C(16) C(21) 116.9(2) yes . . . C(16) C(17) C(18) 121.5(2) yes . . . C(17) C(18) C(19) 120.7(2) yes . . . C(18) C(19) C(20) 118.5(2) yes . . . C(18) C(19) C(22) 120.2(2) yes . . . C(20) C(19) C(22) 121.0(2) yes . . . C(19) C(20) C(21) 120.3(2) yes . . . C(16) C(21) C(20) 121.8(2) yes . . . N(3) C(22) N(4) 121.8(2) yes . . . N(3) C(22) C(19) 120.06(19) yes . . . N(4) C(22) C(19) 118.1(2) yes . . . N(3) C(23) C(24) 112.7(2) yes . . . N(5) C(24) C(23) 112.7(2) yes . . . N(5) C(27) C(28) 111.9(2) yes . . . N(3) C(28) C(27) 109.71(18) yes . . . N(4) C(29) C(30) 111.9(2) yes . . . N(6) C(30) C(29) 112.09(19) yes . . . N(6) C(33) C(34) 113.2(2) yes . . . N(4) C(34) C(33) 110.13(19) yes . . . C(36) O(1) H(36) 107(3) no . . . C(16) C(17) H(1) 119.2 no . . . C(18) C(17) H(1) 119.2 no . . . C(17) C(18) H(2) 119.6 no . . . C(19) C(18) H(2) 119.6 no . . . C(19) C(20) H(3) 119.8 no . . . C(21) C(20) H(3) 119.8 no . . . C(16) C(21) H(4) 119.1 no . . . C(20) C(21) H(4) 119.1 no . . . N(3) C(23) H(5) 108.5 no . . . N(3) C(23) H(6) 108.7 no . . . C(24) C(23) H(5) 108.7 no . . . C(24) C(23) H(6) 108.7 no . . . H(5) C(23) H(6) 109.5 no . . . N(5) C(24) H(7) 108.8 no . . . N(5) C(24) H(8) 108.6 no . . . C(23) C(24) H(7) 108.7 no . . . C(23) C(24) H(8) 108.6 no . . . H(7) C(24) H(8) 109.5 no . . . N(5) C(25) H(21) 109.4 no . . . N(5) C(25) H(22) 109.6 no . . . N(5) C(25) H(23) 109.5 no . . . H(21) C(25) H(22) 109.5 no . . . H(21) C(25) H(23) 109.5 no . . . H(22) C(25) H(23) 109.5 no . . . N(5) C(26) H(24) 109.5 no . . . N(5) C(26) H(25) 109.5 no . . . N(5) C(26) H(26) 109.3 no . . . H(24) C(26) H(25) 109.5 no . . . H(24) C(26) H(26) 109.5 no . . . H(25) C(26) H(26) 109.5 no . . . N(5) C(27) H(9) 108.9 no . . . N(5) C(27) H(10) 108.8 no . . . C(28) C(27) H(9) 108.9 no . . . C(28) C(27) H(10) 108.8 no . . . H(9) C(27) H(10) 109.5 no . . . N(3) C(28) H(11) 109.4 no . . . N(3) C(28) H(12) 109.5 no . . . C(27) C(28) H(11) 109.4 no . . . C(27) C(28) H(12) 109.3 no . . . H(11) C(28) H(12) 109.5 no . . . N(4) C(29) H(13) 108.8 no . . . N(4) C(29) H(14) 108.9 no . . . C(30) C(29) H(13) 108.8 no . . . C(30) C(29) H(14) 108.9 no . . . H(13) C(29) H(14) 109.5 no . . . N(6) C(30) H(15) 108.8 no . . . N(6) C(30) H(16) 108.9 no . . . C(29) C(30) H(15) 108.8 no . . . C(29) C(30) H(16) 108.9 no . . . H(15) C(30) H(16) 109.5 no . . . N(6) C(31) H(27) 109.3 no . . . N(6) C(31) H(28) 109.6 no . . . N(6) C(31) H(29) 109.5 no . . . H(27) C(31) H(28) 109.5 no . . . H(27) C(31) H(29) 109.5 no . . . H(28) C(31) H(29) 109.5 no . . . N(6) C(32) H(30) 109.4 no . . . N(6) C(32) H(31) 109.6 no . . . N(6) C(32) H(32) 109.4 no . . . H(30) C(32) H(31) 109.5 no . . . H(30) C(32) H(32) 109.5 no . . . H(31) C(32) H(32) 109.5 no . . . N(6) C(33) H(17) 108.5 no . . . N(6) C(33) H(18) 108.5 no . . . C(34) C(33) H(17) 108.6 no . . . C(34) C(33) H(18) 108.5 no . . . H(17) C(33) H(18) 109.5 no . . . N(4) C(34) H(19) 109.3 no . . . N(4) C(34) H(20) 109.3 no . . . C(33) C(34) H(19) 109.3 no . . . C(33) C(34) H(20) 109.3 no . . . H(19) C(34) H(20) 109.5 no . . . O(1) C(36) H(33) 109.9 no . . . O(1) C(36) H(34) 109.0 no . . . O(1) C(36) H(35) 109.5 no . . . H(33) C(36) H(34) 109.5 no . . . H(33) C(36) H(35) 109.5 no . . . H(34) C(36) H(35) 109.5 no . . . 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(1) Ni(1) S(5) C(3) 4.83(11) ? . . . . S(5) Ni(1) S(1) C(1) -4.68(11) ? . . . . S(1) Ni(1) S(6) C(4) -63.4(5) ? . . . . S(6) Ni(1) S(1) C(1) -120.8(5) ? . . . . S(1) Ni(1) S(10) C(6) 175.22(10) ? . . . . S(10) Ni(1) S(1) C(1) 173.59(11) ? . . . . S(5) Ni(1) S(6) C(4) -179.59(10) ? . . . . S(6) Ni(1) S(5) C(3) -178.15(11) ? . . . . S(5) Ni(1) S(10) C(6) -124.4(10) ? . . . . S(10) Ni(1) S(5) C(3) -55.5(11) ? . . . . S(6) Ni(1) S(10) C(6) -1.75(10) ? . . . . S(10) Ni(1) S(6) C(4) 2.08(10) ? . . . . S(11) Ni(2) S(15) C(9) -4.25(8) ? . . . . S(15) Ni(2) S(11) C(7) 3.72(8) ? . . . . S(11) Ni(2) S(15) C(9) -175.75(8) ? . . 2_555 2_555 S(15) Ni(2) S(11) C(7) -176.28(8) ? 2_555 . . . S(11) Ni(2) S(15) C(9) 175.75(8) ? 2_555 . . . S(15) Ni(2) S(11) C(7) 176.28(8) ? . . 2_555 2_555 S(11) Ni(2) S(15) C(9) 4.25(8) ? 2_555 . 2_555 2_555 S(15) Ni(2) S(11) C(7) -3.72(8) ? 2_555 . 2_555 2_555 S(16) Ni(3) S(20) C(12) -2.13(8) ? . . . . S(20) Ni(3) S(16) C(10) 2.13(8) ? . . . . S(16) Ni(3) S(20) C(12) -177.87(8) ? . . 2_565 2_565 S(20) Ni(3) S(16) C(10) -177.87(8) ? 2_565 . . . S(16) Ni(3) S(20) C(12) 177.87(8) ? 2_565 . . . S(20) Ni(3) S(16) C(10) 177.87(8) ? . . 2_565 2_565 S(16) Ni(3) S(20) C(12) 2.13(8) ? 2_565 . 2_565 2_565 S(20) Ni(3) S(16) C(10) -2.13(8) ? 2_565 . 2_565 2_565 Ni(1) S(1) C(1) S(2) -176.10(17) ? . . . . Ni(1) S(1) C(1) C(3) 3.5(2) ? . . . . C(1) S(2) C(2) S(3) -178.0(2) ? . . . . C(1) S(2) C(2) S(4) 0.7(2) ? . . . . C(2) S(2) C(1) S(1) 179.1(2) ? . . . . C(2) S(2) C(1) C(3) -0.5(2) ? . . . . C(2) S(4) C(3) S(5) -179.6(2) ? . . . . C(2) S(4) C(3) C(1) 0.4(2) ? . . . . C(3) S(4) C(2) S(2) -0.7(2) ? . . . . C(3) S(4) C(2) S(3) 178.1(2) ? . . . . Ni(1) S(5) C(3) S(4) 175.81(16) ? . . . . Ni(1) S(5) C(3) C(1) -4.2(2) ? . . . . Ni(1) S(6) C(4) S(7) 178.62(15) ? . . . . Ni(1) S(6) C(4) C(6) -2.2(2) ? . . . . C(4) S(7) C(5) S(8) -175.9(2) ? . . . . C(4) S(7) C(5) S(9) 3.3(2) ? . . . . C(5) S(7) C(4) S(6) 176.51(19) ? . . . . C(5) S(7) C(4) C(6) -2.7(2) ? . . . . C(5) S(9) C(6) S(10) -177.96(19) ? . . . . C(5) S(9) C(6) C(4) 1.0(2) ? . . . . C(6) S(9) C(5) S(7) -2.9(2) ? . . . . C(6) S(9) C(5) S(8) 176.4(2) ? . . . . Ni(1) S(10) C(6) S(9) 179.84(15) ? . . . . Ni(1) S(10) C(6) C(4) 0.9(2) ? . . . . Ni(2) S(11) C(7) S(12) 178.17(12) ? . . . . Ni(2) S(11) C(7) C(9) -2.2(2) ? . . . . C(7) S(12) C(8) S(13) -179.18(18) ? . . . . C(7) S(12) C(8) S(14) -0.32(17) ? . . . . C(8) S(12) C(7) S(11) 179.93(14) ? . . . . C(8) S(12) C(7) C(9) 0.3(2) ? . . . . C(8) S(14) C(9) S(15) -178.43(16) ? . . . . C(8) S(14) C(9) C(7) -0.02(18) ? . . . . C(9) S(14) C(8) S(12) 0.23(17) ? . . . . C(9) S(14) C(8) S(13) 179.11(18) ? . . . . Ni(2) S(15) C(9) S(14) -177.50(12) ? . . . . Ni(2) S(15) C(9) C(7) 4.2(2) ? . . . . Ni(3) S(16) C(10) S(17) 179.59(12) ? . . . . Ni(3) S(16) C(10) C(12) -1.7(2) ? . . . . C(10) S(17) C(11) S(18) -179.66(17) ? . . . . C(10) S(17) C(11) S(19) 0.54(16) ? . . . . C(11) S(17) C(10) S(16) 177.98(15) ? . . . . C(11) S(17) C(10) C(12) -0.8(2) ? . . . . C(11) S(19) C(12) S(20) -178.30(15) ? . . . . C(11) S(19) C(12) C(10) -0.3(2) ? . . . . C(12) S(19) C(11) S(17) -0.24(16) ? . . . . C(12) S(19) C(11) S(18) 179.97(14) ? . . . . Ni(3) S(20) C(12) S(19) 179.60(12) ? . . . . Ni(3) S(20) C(12) C(10) 1.7(2) ? . . . . C(22) N(3) C(23) C(24) 139.7(2) ? . . . . C(23) N(3) C(22) N(4) 144.1(2) ? . . . . C(23) N(3) C(22) C(19) -37.1(3) ? . . . . C(22) N(3) C(28) C(27) -137.7(2) ? . . . . C(28) N(3) C(22) N(4) -24.7(4) ? . . . . C(28) N(3) C(22) C(19) 154.1(2) ? . . . . C(23) N(3) C(28) C(27) 52.6(3) ? . . . . C(28) N(3) C(23) C(24) -50.4(3) ? . . . . C(22) N(4) C(29) C(30) 135.9(2) ? . . . . C(29) N(4) C(22) N(3) 146.3(2) ? . . . . C(29) N(4) C(22) C(19) -32.5(3) ? . . . . C(22) N(4) C(34) C(33) -136.9(2) ? . . . . C(34) N(4) C(22) N(3) -22.5(3) ? . . . . C(34) N(4) C(22) C(19) 158.7(2) ? . . . . C(29) N(4) C(34) C(33) 53.4(2) ? . . . . C(34) N(4) C(29) C(30) -54.1(2) ? . . . . C(25) N(5) C(24) C(23) -173.4(2) ? . . . . C(26) N(5) C(24) C(23) 67.0(3) ? . . . . C(24) N(5) C(27) C(28) 60.4(2) ? . . . . C(27) N(5) C(24) C(23) -56.8(3) ? . . . . C(25) N(5) C(27) C(28) 176.0(2) ? . . . . C(26) N(5) C(27) C(28) -64.7(2) ? . . . . C(31) N(6) C(30) C(29) -173.5(2) ? . . . . C(32) N(6) C(30) C(29) 67.3(2) ? . . . . C(30) N(6) C(33) C(34) 56.2(2) ? . . . . C(33) N(6) C(30) C(29) -55.3(3) ? . . . . C(31) N(6) C(33) C(34) 174.5(2) ? . . . . C(32) N(6) C(33) C(34) -66.4(2) ? . . . . S(1) C(1) C(3) S(4) -179.50(17) ? . . . . S(1) C(1) C(3) S(5) 0.5(4) ? . . . . S(2) C(1) C(3) S(4) 0.1(2) ? . . . . S(2) C(1) C(3) S(5) -179.89(17) ? . . . . S(6) C(4) C(6) S(9) -178.09(15) ? . . . . S(6) C(4) C(6) S(10) 0.9(3) ? . . . . S(7) C(4) C(6) S(9) 1.2(3) ? . . . . S(7) C(4) C(6) S(10) -179.83(16) ? . . . . S(11) C(7) C(9) S(14) -179.83(12) ? . . . . S(11) C(7) C(9) S(15) -1.4(2) ? . . . . S(12) C(7) C(9) S(14) -0.2(2) ? . . . . S(12) C(7) C(9) S(15) 178.22(12) ? . . . . S(16) C(10) C(12) S(19) -178.04(12) ? . . . . S(16) C(10) C(12) S(20) 0.0(2) ? . . . . S(17) C(10) C(12) S(19) 0.7(2) ? . . . . S(17) C(10) C(12) S(20) 178.77(12) ? . . . . N(1) C(13) C(15) C(14) -177(7) ? . . . . N(1) C(13) C(15) C(16) 1(6) ? . . . . N(2) C(14) C(15) C(13) -179(5) ? . . . . N(2) C(14) C(15) C(16) 3(5) ? . . . . C(13) C(15) C(16) C(17) -0.5(4) ? . . . . C(13) C(15) C(16) C(21) -179.8(3) ? . . . . C(14) C(15) C(16) C(17) 177.6(3) ? . . . . C(14) C(15) C(16) C(21) -1.8(4) ? . . . . C(15) C(16) C(17) C(18) -174.3(3) ? . . . . C(15) C(16) C(21) C(20) 175.5(2) ? . . . . C(17) C(16) C(21) C(20) -3.9(4) ? . . . . C(21) C(16) C(17) C(18) 5.1(4) ? . . . . C(16) C(17) C(18) C(19) -2.1(4) ? . . . . C(17) C(18) C(19) C(20) -2.3(4) ? . . . . C(17) C(18) C(19) C(22) 172.6(2) ? . . . . C(18) C(19) C(20) C(21) 3.4(4) ? . . . . C(18) C(19) C(22) N(3) 134.2(2) ? . . . . C(18) C(19) C(22) N(4) -47.1(4) ? . . . . C(20) C(19) C(22) N(3) -51.1(4) ? . . . . C(20) C(19) C(22) N(4) 127.7(2) ? . . . . C(22) C(19) C(20) C(21) -171.4(2) ? . . . . C(19) C(20) C(21) C(16) -0.3(4) ? . . . . N(3) C(23) C(24) N(5) 53.0(3) ? . . . . N(5) C(27) C(28) N(3) -59.3(3) ? . . . . N(4) C(29) C(30) N(6) 55.3(2) ? . . . . N(6) C(33) C(34) N(4) -55.8(2) ? . . . . 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 S(1) S(9) 3.4966(14) ? . 2_566 S(1) S(10) 3.5704(13) ? . 2_566 S(4) N(1) 3.489(4) ? . 2_656 S(7) C(14) 3.422(3) ? . 2_566 S(8) C(13) 3.496(4) ? . 2_566 S(9) S(1) 3.4966(14) ? . 2_566 S(10) S(1) 3.5704(13) ? . 2_566 S(10) S(10) 3.5495(12) ? . 2_566 S(10) C(24) 3.385(2) ? . 2_566 S(11) S(18) 3.4106(9) ? . 2_655 S(14) N(2) 3.442(2) ? . . S(14) C(10) 3.524(2) ? . . S(14) C(12) 3.315(2) ? . . S(16) C(26) 3.595(3) ? . 2_566 S(17) S(17) 3.3394(11) ? . 2_665 S(17) S(18) 3.5418(13) ? . 2_665 S(18) S(11) 3.4106(9) ? . 2_655 S(18) S(17) 3.5418(13) ? . 2_665 O(1) N(1) 2.824(4) ? . 2_656 O(1) N(3) 3.169(4) ? . . O(1) C(22) 3.424(5) ? . . O(1) C(23) 3.159(4) ? . . O(1) C(34) 3.247(5) ? . . N(1) S(4) 3.489(4) ? . 2_656 N(1) O(1) 2.824(4) ? . 2_656 N(1) C(2) 3.598(4) ? . 2_656 N(1) C(36) 3.213(5) ? . 2_656 N(2) S(14) 3.442(2) ? . . N(2) N(4) 3.155(3) ? . 2_556 N(2) C(7) 3.537(3) ? . . N(2) C(9) 3.346(3) ? . . N(2) C(22) 3.542(4) ? . 2_556 N(2) C(28) 3.278(5) ? . 2_556 N(2) C(29) 3.173(3) ? . 2_556 N(2) C(34) 3.422(4) ? . 2_556 N(3) O(1) 3.169(4) ? . . N(4) N(2) 3.155(3) ? . 2_556 C(2) N(1) 3.598(4) ? . 2_656 C(5) C(15) 3.502(4) ? . 2_566 C(5) C(16) 3.466(4) ? . 2_566 C(6) C(21) 3.592(3) ? . 2_566 C(7) N(2) 3.537(3) ? . . C(9) N(2) 3.346(3) ? . . C(9) C(36) 3.504(4) ? . 1_554 C(10) S(14) 3.524(2) ? . . C(12) S(14) 3.315(2) ? . . C(13) S(8) 3.496(4) ? . 2_566 C(14) S(7) 3.422(3) ? . 2_566 C(15) C(5) 3.502(4) ? . 2_566 C(16) C(5) 3.466(4) ? . 2_566 C(21) C(6) 3.592(3) ? . 2_566 C(22) O(1) 3.424(5) ? . . C(22) N(2) 3.542(4) ? . 2_556 C(23) O(1) 3.159(4) ? . . C(24) S(10) 3.385(2) ? . 2_566 C(26) S(16) 3.595(3) ? . 2_566 C(28) N(2) 3.278(5) ? . 2_556 C(29) N(2) 3.173(3) ? . 2_556 C(34) O(1) 3.247(5) ? . . C(34) N(2) 3.422(4) ? . 2_556 C(36) N(1) 3.213(5) ? . 2_656 C(36) C(9) 3.504(4) ? . 1_556 Ni(1) H(8) 3.057 ? . . Ni(1) H(26) 3.270 ? . . Ni(2) H(12) 3.362 ? . 1_554 Ni(2) H(12) 3.362 ? . 2_556 Ni(2) H(19) 3.441 ? . 1_554 Ni(2) H(19) 3.441 ? . 2_556 Ni(2) H(20) 3.301 ? . 1_554 Ni(2) H(20) 3.301 ? . 2_556 Ni(3) H(31) 3.476 ? . 1_564 Ni(3) H(31) 3.476 ? . 2_556 S(1) H(8) 3.353 ? . . S(1) H(23) 3.215 ? . 2_566 S(3) H(1) 3.598 ? . 2_656 S(3) H(3) 3.274 ? . 1_655 S(3) H(7) 3.208 ? . 1_655 S(3) H(10) 3.333 ? . 1_655 S(3) H(23) 3.294 ? . 1_655 S(4) H(22) 3.233 ? . 1_655 S(4) H(23) 3.215 ? . 1_655 S(5) H(16) 2.914 ? . 1_565 S(5) H(32) 3.468 ? . 1_565 S(6) H(13) 3.294 ? . 1_565 S(6) H(16) 3.380 ? . 1_565 S(6) H(26) 3.055 ? . . S(6) H(32) 2.821 ? . 1_565 S(8) H(1) 3.598 ? . 2_566 S(8) H(2) 2.829 ? . 1_465 S(8) H(15) 2.809 ? . 1_465 S(8) H(18) 2.797 ? . 1_465 S(8) H(29) 3.074 ? . 1_465 S(9) H(6) 3.368 ? . 2_566 S(10) H(6) 3.463 ? . 2_566 S(10) H(7) 2.894 ? . 2_566 S(10) H(8) 3.115 ? . . S(10) H(8) 3.080 ? . 2_566 S(11) H(9) 2.943 ? . 2_556 S(11) H(11) 3.322 ? . 2_556 S(11) H(12) 3.318 ? . 2_556 S(11) H(17) 2.951 ? . 1_554 S(11) H(34) 3.522 ? . 1_554 S(12) H(34) 3.517 ? . 1_554 S(13) H(17) 3.470 ? . 2_656 S(13) H(18) 3.148 ? . 2_656 S(13) H(34) 3.456 ? . 2_656 S(14) H(34) 3.464 ? . 1_554 S(15) H(12) 3.457 ? . 1_554 S(15) H(17) 3.591 ? . 2_556 S(15) H(20) 2.920 ? . 2_556 S(15) H(24) 3.283 ? . 1_554 S(15) H(30) 2.888 ? . 2_556 S(15) H(34) 3.424 ? . 1_554 S(15) H(35) 3.417 ? . 1_554 S(16) H(25) 2.816 ? . 2_566 S(16) H(31) 3.098 ? . 1_564 S(17) H(27) 3.463 ? . 1_564 S(17) H(28) 2.951 ? . 2_656 S(18) H(9) 3.186 ? . 1_654 S(18) H(22) 3.182 ? . 1_654 S(18) H(25) 3.526 ? . 1_654 S(18) H(28) 3.383 ? . 2_656 S(19) H(27) 3.058 ? . 1_564 S(19) H(33) 3.144 ? . 1_554 S(19) H(35) 3.594 ? . 1_554 S(20) H(26) 3.332 ? . 1_554 S(20) H(31) 3.435 ? . 1_564 S(20) H(32) 3.233 ? . 1_564 S(20) H(35) 3.352 ? . 1_554 O(1) H(5) 2.468 ? . . O(1) H(6) 3.495 ? . . O(1) H(12) 3.078 ? . . O(1) H(18) 3.241 ? . . O(1) H(19) 2.467 ? . . N(1) H(33) 2.689 ? . 2_656 N(1) H(36) 1.96(4) ? . 2_656 N(2) H(10) 3.555 ? . 2_556 N(2) H(11) 2.410 ? . 2_556 N(2) H(13) 2.472 ? . 2_556 N(2) H(14) 3.574 ? . 2_556 N(2) H(20) 2.802 ? . 2_556 N(2) H(30) 3.382 ? . 2_556 C(2) H(23) 3.567 ? . 1_655 C(4) H(4) 3.409 ? . 2_566 C(4) H(21) 3.112 ? . . C(5) H(29) 3.505 ? . 1_465 C(6) H(4) 3.446 ? . 2_566 C(6) H(21) 3.122 ? . . C(7) H(9) 3.572 ? . 2_556 C(7) H(11) 3.429 ? . 2_556 C(7) H(34) 2.861 ? . 1_554 C(9) H(20) 3.428 ? . 2_556 C(9) H(30) 3.533 ? . 2_556 C(9) H(34) 2.825 ? . 1_554 C(9) H(35) 3.345 ? . 1_554 C(10) H(27) 3.314 ? . 1_564 C(10) H(31) 2.897 ? . 1_564 C(11) H(27) 3.198 ? . 1_564 C(11) H(28) 3.543 ? . 2_656 C(12) H(27) 3.116 ? . 1_564 C(12) H(31) 3.059 ? . 1_564 C(12) H(32) 3.432 ? . 1_564 C(13) H(36) 2.95(4) ? . 2_656 C(14) H(10) 3.391 ? . 2_556 C(14) H(11) 3.037 ? . 2_556 C(14) H(13) 3.206 ? . 2_556 C(20) H(4) 3.463 ? . 2_556 C(21) H(3) 3.440 ? . 2_556 C(23) H(36) 3.54(4) ? . . C(26) H(35) 3.387 ? . . C(29) H(4) 3.241 ? . 2_556 C(36) H(5) 3.194 ? . . C(36) H(12) 3.437 ? . . C(36) H(19) 3.173 ? . . C(36) H(24) 3.477 ? . . H(1) S(3) 3.598 ? . 2_656 H(1) S(8) 3.598 ? . 2_566 H(2) S(8) 2.829 ? . 1_645 H(3) S(3) 3.274 ? . 1_455 H(3) C(21) 3.440 ? . 2_556 H(3) H(4) 3.405 ? . 2_556 H(4) C(4) 3.409 ? . 2_566 H(4) C(6) 3.446 ? . 2_566 H(4) C(20) 3.463 ? . 2_556 H(4) C(29) 3.241 ? . 2_556 H(4) H(3) 3.405 ? . 2_556 H(4) H(13) 2.873 ? . 2_556 H(4) H(14) 2.786 ? . 2_556 H(5) O(1) 2.468 ? . . H(5) C(36) 3.194 ? . . H(5) H(35) 2.901 ? . . H(5) H(36) 2.871 ? . . H(6) S(9) 3.368 ? . 2_566 H(6) S(10) 3.463 ? . 2_566 H(6) O(1) 3.495 ? . . H(7) S(3) 3.208 ? . 1_455 H(7) S(10) 2.894 ? . 2_566 H(8) Ni(1) 3.057 ? . . H(8) S(1) 3.353 ? . . H(8) S(10) 3.115 ? . . H(8) S(10) 3.080 ? . 2_566 H(9) S(11) 2.943 ? . 2_556 H(9) S(18) 3.186 ? . 1_456 H(9) C(7) 3.572 ? . 2_556 H(10) S(3) 3.333 ? . 1_455 H(10) N(2) 3.555 ? . 2_556 H(10) C(14) 3.391 ? . 2_556 H(11) S(11) 3.322 ? . 2_556 H(11) N(2) 2.410 ? . 2_556 H(11) C(7) 3.429 ? . 2_556 H(11) C(14) 3.037 ? . 2_556 H(12) Ni(2) 3.362 ? . 1_556 H(12) S(11) 3.318 ? . 2_556 H(12) S(15) 3.457 ? . 1_556 H(12) O(1) 3.078 ? . . H(12) C(36) 3.437 ? . . H(12) H(34) 3.547 ? . . H(12) H(35) 3.089 ? . . H(13) S(6) 3.294 ? . 1_545 H(13) N(2) 2.472 ? . 2_556 H(13) C(14) 3.206 ? . 2_556 H(13) H(4) 2.873 ? . 2_556 H(14) N(2) 3.574 ? . 2_556 H(14) H(4) 2.786 ? . 2_556 H(15) S(8) 2.809 ? . 1_645 H(16) S(5) 2.914 ? . 1_545 H(16) S(6) 3.380 ? . 1_545 H(17) S(11) 2.951 ? . 1_556 H(17) S(13) 3.470 ? . 2_656 H(17) S(15) 3.591 ? . 2_556 H(18) S(8) 2.797 ? . 1_645 H(18) S(13) 3.148 ? . 2_656 H(18) O(1) 3.241 ? . . H(18) H(36) 3.380 ? . . H(19) Ni(2) 3.441 ? . 1_556 H(19) O(1) 2.467 ? . . H(19) C(36) 3.173 ? . . H(19) H(34) 2.982 ? . . H(19) H(35) 3.444 ? . . H(19) H(36) 3.151 ? . . H(20) Ni(2) 3.301 ? . 1_556 H(20) S(15) 2.920 ? . 2_556 H(20) N(2) 2.802 ? . 2_556 H(20) C(9) 3.428 ? . 2_556 H(21) C(4) 3.112 ? . . H(21) C(6) 3.122 ? . . H(22) S(4) 3.233 ? . 1_455 H(22) S(18) 3.182 ? . 1_456 H(23) S(1) 3.215 ? . 2_566 H(23) S(3) 3.294 ? . 1_455 H(23) S(4) 3.215 ? . 1_455 H(23) C(2) 3.567 ? . 1_455 H(24) S(15) 3.283 ? . 1_556 H(24) C(36) 3.477 ? . . H(24) H(35) 2.673 ? . . H(25) S(16) 2.816 ? . 2_566 H(25) S(18) 3.526 ? . 1_456 H(26) Ni(1) 3.270 ? . . H(26) S(6) 3.055 ? . . H(26) S(20) 3.332 ? . 1_556 H(26) H(35) 3.253 ? . . H(27) S(17) 3.463 ? . 1_546 H(27) S(19) 3.058 ? . 1_546 H(27) C(10) 3.314 ? . 1_546 H(27) C(11) 3.198 ? . 1_546 H(27) C(12) 3.116 ? . 1_546 H(28) S(17) 2.951 ? . 2_656 H(28) S(18) 3.383 ? . 2_656 H(28) C(11) 3.543 ? . 2_656 H(29) S(8) 3.074 ? . 1_645 H(29) C(5) 3.505 ? . 1_645 H(30) S(15) 2.888 ? . 2_556 H(30) N(2) 3.382 ? . 2_556 H(30) C(9) 3.533 ? . 2_556 H(31) Ni(3) 3.476 ? . 1_546 H(31) S(16) 3.098 ? . 1_546 H(31) S(20) 3.435 ? . 1_546 H(31) C(10) 2.897 ? . 1_546 H(31) C(12) 3.059 ? . 1_546 H(32) S(5) 3.468 ? . 1_545 H(32) S(6) 2.821 ? . 1_545 H(32) S(20) 3.233 ? . 1_546 H(32) C(12) 3.432 ? . 1_546 H(33) S(19) 3.144 ? . 1_556 H(33) N(1) 2.689 ? . 2_656 H(34) S(11) 3.522 ? . 1_556 H(34) S(12) 3.517 ? . 1_556 H(34) S(13) 3.456 ? . 2_656 H(34) S(14) 3.464 ? . 1_556 H(34) S(15) 3.424 ? . 1_556 H(34) C(7) 2.861 ? . 1_556 H(34) C(9) 2.825 ? . 1_556 H(34) H(12) 3.547 ? . . H(34) H(19) 2.982 ? . . H(35) S(15) 3.417 ? . 1_556 H(35) S(19) 3.594 ? . 1_556 H(35) S(20) 3.352 ? . 1_556 H(35) C(9) 3.345 ? . 1_556 H(35) C(26) 3.387 ? . . H(35) H(5) 2.901 ? . . H(35) H(12) 3.089 ? . . H(35) H(19) 3.444 ? . . H(35) H(24) 2.673 ? . . H(35) H(26) 3.253 ? . . H(36) N(1) 1.96(4) ? . 2_656 H(36) C(13) 2.95(4) ? . 2_656 H(36) C(23) 3.54(4) ? . . H(36) H(5) 2.871 ? . . H(36) H(18) 3.380 ? . . H(36) H(19) 3.151 ? . . #============================================================================== # 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 #==============================================================================