# CIF-file generated for shelxl #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Mon Dec 21 18:04:09 1998 ' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; ? ; _publ_contact_author_address # address of author for correspondence ; ? ; _publ_contact_author_email ? _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal 'Acta Crystallographica C' # Publication choise FI FM FO CI CM CO AD _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? Please consider this CIF submission for publication as a Regular Structural Paper in Acta Crystallographica C. ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address ? ; ? ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; # Insert blank lines between references _publ_section_references ; Allen, F.H., Kennard, O. & Taylor, R. (1983). Acc. Chem. Res. 16, 146-153. Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A. (1993) J. Appl. Cryst. 26, 343-350. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., Garc\'ia-Granda, S., Gould, R.O., Smits, J.M.M. & Smykalla, C. (1992) The DIRDIF96 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410. Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320. Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft, The Netherlands. Flack, H.D. (1983). Acta Cryst. A39, 876-881. LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. Mackay, A.L. (1984). Acta Cryst. A40, 165-166. Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018. North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968). Acta Cryst. A24, 351-359. Sheldrick, G.M. SHELXL93. Program for crystal structure refinement. University of G\"ottingen, Germany, 1993. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of G\"ottingen, Germany, 1997. Sheldrick, G.M. SHELXS86. Program for Crystal Structure solution. University of G\"ottingen, Germany, 1986. Sheldrick, G.M. SHELXS97. Program for Crystal Structure solution. University of G\"ottingen, Germany, 1997. Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1990). Acta Cryst. A46, C-34. Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht University, The Netherlands. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; View of the title compound with the atom numbering scheme Displacement ellipsoids for non-H atoms are drawn at the 50% probability level ; #=============================================================================== data_shelxl #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C13 H10 N, 3(C6 Ni S10)' _chemical_formula_structural ? # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_sum 'C31 H10 N Ni3 S30' _chemical_formula_weight 1534.57 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 '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' N N 0.0061 0.0033 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 39.124(2) _cell_length_b 6.4777(5) _cell_length_c 20.6206(11) _cell_angle_alpha 90 _cell_angle_beta 110.549(5) _cell_angle_gamma 90 _cell_volume 4893.4(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; ? ; _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.083 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 3068 _exptl_absorpt_coefficient_mu 2.46 _exptl_crystal_density_meas_temp ? _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature ? _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source ? _diffrn_radiation_monochromator ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 5638 _diffrn_reflns_av_R_equivalents 0.0507 _diffrn_reflns_av_sigmaI/netI 0.0598 _diffrn_reflns_limit_h_min -50 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.11 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_full ? _diffrn_measured_fraction_theta_max ? _diffrn_measured_fraction_theta_full ? _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 5474 # number of observed reflections (> n sig(I)) _reflns_number_gt 3628 _reflns_threshold_expression >2sigma(i) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material 'PLATON (Spek, 1990)' #=============================================================================== # 8. REFINEMENT DATA _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[S' _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment 'H-atom refinement: see text ' _refine_ls_extinction_method none _refine_ls_abs_structure_details none _refine_ls_abs_structure_Flack none _refine_ls_number_reflns 5472 _refine_ls_number_parameters 295 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0921 _refine_ls_R_factor_gt 0.0518 _refine_ls_wR_factor_ref 0.1338 _refine_ls_wR_factor_gt 0.1138 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.048 _refine_ls_shift/su_max -0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.685 _refine_diff_density_min -0.605 _refine_diff_density_rms 0.145 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N1 N Uani 0.01624(14) 0.6332(9) -0.0316(3) 0.500 0.0316(17) C10 C Uani 0.0177(2) 0.6773(10) 0.0336(3) 1.000 0.0307(19) C11 C Uani 0.0355(2) 0.8582(10) 0.0689(3) 1.000 0.0301(17) C12 C Uani 0.0368(2) 0.8953(12) 0.1345(3) 1.000 0.0381(19) C13 C Uani 0.0204(2) 0.7556(12) 0.1678(3) 1.000 0.040(3) C14 C Uani 0.0027(2) 0.5830(12) 0.1354(4) 1.000 0.041(2) C15 C Uani 0.0008(2) 0.5407(10) 0.0678(3) 1.000 0.031(2) C16 C Uani 0.01624(14) 0.6332(9) -0.0316(3) 0.500 0.0316(17) Ni1 Ni Uani 0.22816(2) 0.53435(11) 0.32583(3) 1.000 0.0152(2) S1 S Uani 0.04581(4) 0.2466(3) 0.27646(8) 1.000 0.0279(5) S2 S Uani 0.10230(4) 0.5688(2) 0.29286(8) 1.000 0.0228(4) S3 S Uani 0.12134(4) 0.1374(2) 0.28868(7) 1.000 0.0190(4) S4 S Uani 0.20012(4) 0.2428(2) 0.31082(7) 1.000 0.0172(4) S5 S Uani 0.17926(4) 0.7072(2) 0.31480(7) 1.000 0.0205(4) S6 S Uani 0.27717(4) 0.3674(2) 0.33330(7) 1.000 0.0165(3) S7 S Uani 0.25617(4) 0.8262(2) 0.34583(7) 1.000 0.0181(4) S8 S Uani 0.35479(4) 0.5130(2) 0.36273(7) 1.000 0.0180(4) S9 S Uani 0.33446(4) 0.9401(2) 0.37298(7) 1.000 0.0190(4) S10 S Uani 0.41126(4) 0.8448(3) 0.39326(8) 1.000 0.0283(4) C1 C Uani 0.08778(15) 0.3152(9) 0.2854(3) 1.000 0.0206(17) C2 C Uani 0.15655(14) 0.3134(9) 0.3008(3) 1.000 0.0162(16) C3 C Uani 0.14745(14) 0.5179(9) 0.3022(3) 1.000 0.0187(17) C4 C Uani 0.30924(14) 0.5561(9) 0.3508(3) 1.000 0.0178(14) C5 C Uani 0.29924(15) 0.7626(9) 0.3558(3) 1.000 0.0174(16) C6 C Uani 0.36947(14) 0.7694(8) 0.3774(3) 1.000 0.0171(16) Ni2 Ni Uani 0.25000 0.25000 0.50000 1.000 0.0187(3) S11 S Uani 0.06625(5) -0.0554(3) 0.42917(9) 1.000 0.0357(5) S12 S Uani 0.14364(4) -0.1537(2) 0.45601(7) 1.000 0.0244(4) S13 S Uani 0.12348(4) 0.2732(2) 0.46477(7) 1.000 0.0239(4) S14 S Uani 0.22226(4) -0.0421(2) 0.48337(7) 1.000 0.0221(4) S15 S Uani 0.20111(4) 0.4189(2) 0.49326(7) 1.000 0.0216(4) C7 C Uani 0.1088(2) 0.0182(10) 0.4495(3) 1.000 0.0244(17) C8 C Uani 0.1786(2) 0.0261(9) 0.4731(3) 1.000 0.0199(16) C9 C Uani 0.16931(15) 0.2283(9) 0.4772(3) 1.000 0.0196(17) H1 H Uiso 0.0275(2) 0.7262(10) -0.0536(3) 1.000 0.0380 H11 H Uiso 0.0465(2) 0.9521(10) 0.0467(3) 1.000 0.0360 H12 H Uiso 0.0488(2) 1.0154(12) 0.1582(3) 1.000 0.0450 H13 H Uiso 0.0218(2) 0.7834(12) 0.2139(3) 1.000 0.0480 H14 H Uiso -0.0083(2) 0.4921(12) 0.1585(4) 1.000 0.0490 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 N1 0.026(3) 0.029(3) 0.043(3) 0.026(3) 0.016(3) 0.009(2) C10 0.030(3) 0.030(3) 0.037(4) 0.020(3) 0.018(3) 0.013(3) C11 0.025(3) 0.034(3) 0.032(3) 0.010(3) 0.011(3) 0.005(3) C12 0.032(3) 0.052(4) 0.031(3) 0.007(3) 0.012(3) 0.006(3) C13 0.033(4) 0.060(5) 0.034(4) 0.011(4) 0.019(3) 0.012(4) C14 0.030(3) 0.051(4) 0.048(4) 0.024(4) 0.023(3) 0.016(3) C15 0.021(3) 0.033(4) 0.039(4) 0.021(3) 0.012(3) 0.010(3) C16 0.026(3) 0.029(3) 0.043(3) 0.026(3) 0.016(3) 0.009(2) Ni1 0.0158(3) 0.0153(3) 0.0142(3) -0.0013(3) 0.0048(3) 0.0002(3) S1 0.0185(7) 0.0347(9) 0.0323(8) -0.0026(7) 0.0110(6) -0.0016(6) S2 0.0178(7) 0.0227(7) 0.0280(8) -0.0028(6) 0.0080(6) 0.0034(6) S3 0.0173(6) 0.0202(7) 0.0197(7) -0.0013(6) 0.0068(5) 0.0005(6) S4 0.0165(6) 0.0159(6) 0.0191(7) -0.0009(5) 0.0062(5) 0.0010(5) S5 0.0186(6) 0.0157(6) 0.0267(7) -0.0021(6) 0.0075(6) 0.0014(5) S6 0.0171(6) 0.0141(6) 0.0184(6) -0.0011(5) 0.0063(5) 0.0009(5) S7 0.0186(6) 0.0162(7) 0.0195(7) -0.0026(6) 0.0067(5) -0.0002(5) S8 0.0173(6) 0.0177(6) 0.0190(7) 0.0003(6) 0.0062(5) 0.0018(6) S9 0.0186(6) 0.0162(6) 0.0211(7) -0.0016(6) 0.0055(5) -0.0016(5) S10 0.0179(7) 0.0307(8) 0.0345(8) -0.0021(7) 0.0071(6) -0.0035(6) C1 0.023(3) 0.024(3) 0.015(3) -0.001(2) 0.007(2) 0.001(2) C2 0.017(3) 0.020(3) 0.011(2) 0.002(2) 0.004(2) 0.001(2) C3 0.019(3) 0.019(3) 0.017(3) -0.002(2) 0.005(2) 0.001(2) C4 0.014(2) 0.030(3) 0.008(2) 0.000(2) 0.002(2) 0.000(2) C5 0.020(3) 0.021(3) 0.013(2) 0.003(2) 0.008(2) 0.001(2) C6 0.018(3) 0.018(3) 0.014(2) 0.004(2) 0.004(2) 0.005(2) Ni2 0.0229(5) 0.0188(5) 0.0148(5) -0.0032(4) 0.0071(4) -0.0029(4) S11 0.0294(8) 0.0475(10) 0.0312(8) -0.0091(8) 0.0119(7) -0.0149(8) S12 0.0307(8) 0.0224(7) 0.0197(7) -0.0023(6) 0.0082(6) -0.0071(6) S13 0.0240(7) 0.0269(8) 0.0213(7) -0.0028(6) 0.0085(6) -0.0013(6) S14 0.0258(7) 0.0180(7) 0.0237(7) -0.0022(6) 0.0100(6) -0.0011(6) S15 0.0253(7) 0.0186(7) 0.0203(7) -0.0045(6) 0.0073(6) -0.0017(6) C7 0.027(3) 0.029(3) 0.018(3) 0.000(3) 0.009(2) -0.002(3) C8 0.028(3) 0.024(3) 0.011(2) -0.004(2) 0.011(2) -0.005(2) C9 0.021(3) 0.026(3) 0.012(3) -0.004(2) 0.006(2) -0.001(2) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All esds are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 S4 2.1512(16) . . yes Ni1 S5 2.1587(18) . . yes Ni1 S6 2.1593(18) . . yes Ni1 S7 2.1512(16) . . yes Ni2 S14 2.1481(14) . . yes Ni2 S15 2.1653(16) . . yes S1 C1 1.648(6) . . yes S2 C1 1.727(6) . . yes S2 C3 1.740(6) . . yes S3 C2 1.737(6) . . yes S3 C1 1.730(6) . . yes S4 C2 1.706(6) . . yes S5 C3 1.701(6) . . yes S6 C4 1.697(6) . . yes S7 C5 1.676(6) . . yes S8 C6 1.749(5) . . yes S8 C4 1.734(6) . . yes S9 C6 1.738(6) . . yes S9 C5 1.733(6) . . yes S10 C6 1.626(6) . . yes S11 C7 1.638(8) . . yes S12 C8 1.736(7) . . yes S12 C7 1.728(8) . . yes S13 C7 1.741(7) . . yes S13 C9 1.744(6) . . yes S14 C8 1.704(8) . . yes S15 C9 1.701(6) . . yes N1 C10 1.356(8) . . yes N1 C15 1.386(9) . 3_565 yes N1 H1 0.950(9) . . no C10 C15 1.430(10) . . no C10 C11 1.426(9) . . no C10 C16 1.356(8) . . no C11 C12 1.357(9) . . no C12 C13 1.418(11) . . no C13 C14 1.361(11) . . no C14 C15 1.397(10) . . no C11 H11 0.950(10) . . no C12 H12 0.950(10) . . no C13 H13 0.950(9) . . no C14 H14 0.950(11) . . no C16 H1 0.950(9) . . no C2 C3 1.375(8) . . no C4 C5 1.408(8) . . no C8 C9 1.370(8) . . no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S6 Ni1 S7 92.67(6) . . . yes S5 Ni1 S7 86.41(6) . . . yes S4 Ni1 S6 88.04(6) . . . yes S4 Ni1 S7 177.25(6) . . . yes S4 Ni1 S5 92.97(6) . . . yes S5 Ni1 S6 177.77(6) . . . yes S15 Ni2 S15 180.00 . . 7_556 yes S14 Ni2 S15 87.17(6) 7_556 . . yes S14 Ni2 S15 92.83(6) 7_556 . 7_556 yes S14 Ni2 S14 180.00 . . 7_556 yes S14 Ni2 S15 87.17(6) . . 7_556 yes S14 Ni2 S15 92.83(6) . . . yes C1 S2 C3 96.8(3) . . . yes C1 S3 C2 97.0(3) . . . yes Ni1 S4 C2 102.7(2) . . . yes Ni1 S5 C3 102.5(2) . . . yes Ni1 S6 C4 103.1(2) . . . yes Ni1 S7 C5 103.3(2) . . . yes C4 S8 C6 97.5(3) . . . yes C5 S9 C6 98.3(3) . . . yes C7 S12 C8 97.3(3) . . . yes C7 S13 C9 97.2(3) . . . yes Ni2 S14 C8 102.7(2) . . . yes Ni2 S15 C9 102.4(2) . . . yes C10 N1 C15 123.4(6) . . 3_565 yes C15 N1 H1 118.3(7) 3_565 . . no C10 N1 H1 118.3(7) . . . no N1 C10 C11 121.5(6) . . . yes C15 C10 C16 119.5(6) . . . no C11 C10 C16 121.5(6) . . . no C11 C10 C15 119.0(6) . . . no N1 C10 C15 119.5(6) . . . yes C10 C11 C12 119.7(7) . . . no C11 C12 C13 120.3(7) . . . no C12 C13 C14 121.7(6) . . . no C13 C14 C15 119.4(7) . . . no N1 C15 C10 117.1(5) 3_565 . . yes N1 C15 C14 123.0(6) 3_565 . . yes C10 C15 C14 119.9(6) . . . no C10 C16 C15 123.4(6) . . 3_565 no C10 C11 H11 120.2(7) . . . no C12 C11 H11 120.1(8) . . . no C13 C12 H12 119.9(7) . . . no C11 C12 H12 119.8(8) . . . no C14 C13 H13 119.2(9) . . . no C12 C13 H13 119.1(9) . . . no C15 C14 H14 120.3(9) . . . no C13 C14 H14 120.3(9) . . . no C15 C16 H1 118.3(7) 3_565 . . no C10 C16 H1 118.3(7) . . . no S1 C1 S2 123.4(4) . . . yes S1 C1 S3 122.5(4) . . . yes S2 C1 S3 114.1(4) . . . yes S4 C2 C3 120.7(5) . . . yes S3 C2 S4 123.3(3) . . . yes S3 C2 C3 115.9(4) . . . yes S2 C3 S5 122.7(3) . . . yes S2 C3 C2 116.1(4) . . . yes S5 C3 C2 121.1(5) . . . yes S6 C4 S8 124.1(4) . . . yes S8 C4 C5 116.2(4) . . . yes S6 C4 C5 119.8(5) . . . yes S9 C5 C4 115.1(5) . . . yes S7 C5 C4 121.2(5) . . . yes S7 C5 S9 123.7(4) . . . yes S8 C6 S9 113.0(3) . . . yes S8 C6 S10 124.5(3) . . . yes S9 C6 S10 122.5(3) . . . yes S11 C7 S12 122.4(4) . . . yes S11 C7 S13 124.3(4) . . . yes S12 C7 S13 113.3(4) . . . yes S12 C8 S14 122.4(4) . . . yes S12 C8 C9 116.5(6) . . . yes S14 C8 C9 121.1(5) . . . yes S13 C9 S15 123.5(4) . . . yes S13 C9 C8 115.6(5) . . . yes S15 C9 C8 121.0(5) . . . yes 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 S5 Ni1 S7 C5 -178.0(2) . . . . no S6 Ni1 S7 C5 0.0(2) . . . . no S5 Ni1 S4 C2 -1.2(2) . . . . no S6 Ni1 S4 C2 -179.2(2) . . . . no S4 Ni1 S5 C3 0.9(2) . . . . no S7 Ni1 S5 C3 -176.4(2) . . . . no S4 Ni1 S6 C4 -177.0(2) . . . . no S7 Ni1 S6 C4 0.4(2) . . . . no S14 Ni2 S15 C9 -1.2(2) . . . . no S15 Ni2 S14 C8 1.0(2) . . . . no S15 Ni2 S14 C8 -179.0(2) 7_556 . . . no S14 Ni2 S15 C9 178.8(2) 7_556 . . . no C1 S2 C3 S5 -178.2(4) . . . . no C1 S2 C3 C2 0.1(5) . . . . no C3 S2 C1 S1 178.6(4) . . . . no C3 S2 C1 S3 -1.0(4) . . . . no C1 S3 C2 S4 178.5(4) . . . . no C2 S3 C1 S2 1.4(4) . . . . no C2 S3 C1 S1 -178.2(4) . . . . no C1 S3 C2 C3 -1.3(5) . . . . no Ni1 S4 C2 S3 -178.5(3) . . . . no Ni1 S4 C2 C3 1.3(5) . . . . no Ni1 S5 C3 S2 177.8(3) . . . . no Ni1 S5 C3 C2 -0.3(5) . . . . no Ni1 S6 C4 C5 -0.7(5) . . . . no Ni1 S6 C4 S8 179.8(3) . . . . no Ni1 S7 C5 C4 -0.4(5) . . . . no Ni1 S7 C5 S9 179.8(3) . . . . no C6 S8 C4 C5 0.2(5) . . . . no C4 S8 C6 S9 -0.5(4) . . . . no C6 S8 C4 S6 179.7(4) . . . . no C4 S8 C6 S10 179.7(4) . . . . no C5 S9 C6 S8 0.6(4) . . . . no C6 S9 C5 S7 179.3(4) . . . . no C5 S9 C6 S10 -179.7(4) . . . . no C6 S9 C5 C4 -0.5(5) . . . . no C7 S12 C8 S14 -178.2(4) . . . . no C8 S12 C7 S11 176.8(4) . . . . no C8 S12 C7 S13 -2.0(4) . . . . no C7 S12 C8 C9 1.1(5) . . . . no C9 S13 C7 S12 2.1(4) . . . . no C9 S13 C7 S11 -176.6(4) . . . . no C7 S13 C9 S15 178.5(4) . . . . no C7 S13 C9 C8 -1.4(5) . . . . no Ni2 S14 C8 C9 -0.6(5) . . . . no Ni2 S14 C8 S12 178.6(3) . . . . no Ni2 S15 C9 C8 1.2(5) . . . . no Ni2 S15 C9 S13 -178.7(3) . . . . no C15 N1 C10 C15 -0.4(11) 3_565 . . . no C15 N1 C10 C11 -179.9(7) 3_565 . . . no C10 N1 C15 C10 -0.4(10) 3_565 3_565 . . no C10 N1 C15 C14 -178.9(7) 3_565 3_565 . . no C15 C10 C11 C12 1.4(11) . . . . no N1 C10 C11 C12 -179.1(7) . . . . no C11 C10 C16 C15 -179.9(7) . . . 3_565 no C16 C10 C11 C12 -179.1(7) . . . . no N1 C10 C15 C14 178.9(7) . . . . no C15 C10 C16 C15 -0.4(11) . . . 3_565 no C16 C10 C15 C14 178.9(7) . . . . no C16 C10 C15 N1 0.4(10) . . . 3_565 no C11 C10 C15 N1 179.9(9) . . . 3_565 no N1 C10 C15 N1 0.4(10) . . . 3_565 no C11 C10 C15 C14 -1.6(11) . . . . no C10 C11 C12 C13 -0.3(11) . . . . no C11 C12 C13 C14 -0.7(12) . . . . no C12 C13 C14 C15 0.5(12) . . . . no C13 C14 C15 C10 0.6(12) . . . . no C13 C14 C15 N1 179.0(7) . . . 3_565 no S3 C2 C3 S2 0.9(7) . . . . no S4 C2 C3 S2 -178.9(3) . . . . no S4 C2 C3 S5 -0.7(7) . . . . no S3 C2 C3 S5 179.1(3) . . . . no S6 C4 C5 S7 0.8(7) . . . . no S8 C4 C5 S7 -179.7(3) . . . . no S8 C4 C5 S9 0.1(7) . . . . no S6 C4 C5 S9 -179.4(3) . . . . no S12 C8 C9 S13 0.2(7) . . . . no S12 C8 C9 S15 -179.7(3) . . . . no S14 C8 C9 S13 179.4(3) . . . . no S14 C8 C9 S15 -0.4(7) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag Ni1 S7 4.0308(16) . 6_545 no Ni1 S9 4.0163(15) . 6_545 no Ni1 C5 3.932(6) . 6_545 no Ni1 Ni2 3.8558(7) . . no Ni1 Ni2 3.8558(7) . . no Ni1 S15 4.0205(16) . . no Ni1 S6 3.8710(15) . 6_555 no Ni1 S14 3.7265(15) . 7_556 no Ni2 Ni1 3.8558(7) . . no Ni2 S6 4.0112(15) . . no Ni2 S7 4.2708(14) . 1_545 no Ni2 S4 3.6992(14) . . no Ni2 Ni1 3.8558(7) . 7_556 no Ni2 S4 3.6992(14) . 7_556 no Ni2 S6 4.0112(15) . 7_556 no Ni2 S7 4.2708(14) . 7_566 no S1 S11 3.552(2) . . no S1 C12 3.626(7) . 1_545 no S1 S1 3.361(2) . 2_555 no S1 C14 3.551(8) . . no S2 C13 3.547(7) . . no S2 S12 3.653(2) . 1_565 no S2 S3 3.7648(19) . 1_565 no S3 S13 3.708(2) . . no S3 S12 3.7562(19) . . no S3 S2 3.7648(19) . 1_545 no S3 S8 3.649(2) . 6_545 no S3 S10 3.761(2) . 6_545 no S3 C7 3.602(7) . . no S3 S5 3.512(2) . 1_545 no S3 C6 3.668(6) . 6_545 no S4 S7 3.391(2) . 1_545 no S4 S8 3.7737(19) . 6_545 no S4 S9 3.7721(19) . 6_545 no S4 C5 3.447(6) . 6_545 no S4 S5 3.5717(19) . 1_545 no S4 Ni2 3.6992(14) . . no S4 C4 3.442(6) . 6_545 no S4 Ni2 3.6992(14) . . no S5 S3 3.512(2) . 1_565 no S5 S14 3.6667(19) . 1_565 no S5 S4 3.5717(19) . 1_565 no S5 S12 3.753(2) . 1_565 no S6 Ni2 4.0112(15) . . no S6 S7 3.4690(19) . 6_545 no S6 Ni2 4.0112(15) . . no S6 Ni1 3.8710(15) . 6_545 no S6 S7 3.6306(19) . 1_545 no S6 S9 3.474(2) . 1_545 no S7 S4 3.391(2) . 1_565 no S7 S14 3.629(2) . 1_565 no S7 S15 3.5547(19) . 7_566 no S7 S6 3.6306(19) . 1_565 no S7 S6 3.4690(19) . 6_555 no S7 Ni2 4.2708(14) . 1_565 no S7 S14 3.7970(19) . 7_556 no S7 Ni1 4.0308(16) . 6_555 no S7 Ni2 4.2708(14) . 7_566 no S8 C7 3.632(6) . 7_556 no S8 S4 3.774(2) . 6_555 no S8 S3 3.649(2) . 6_555 no S9 S6 3.474(2) . 1_565 no S9 S15 3.616(2) . 7_566 no S9 S13 3.6723(19) . 7_566 no S9 S4 3.7721(19) . 6_555 no S9 Ni1 4.0163(15) . 6_555 no S10 C15 3.486(8) . 6_555 no S10 C10 3.420(7) . 6_555 no S10 S3 3.761(2) . 6_555 no S11 C13 3.497(8) . 2_545 no S11 C14 3.466(8) . 2_545 no S11 S1 3.552(2) . . no S11 C16 3.616(6) . 4_565 no S12 S15 3.478(2) . 1_545 no S12 S3 3.7562(19) . . no S12 S5 3.753(2) . 1_545 no S12 S2 3.653(2) . 1_545 no S13 S3 3.708(2) . . no S13 C1 3.475(6) . . no S13 S9 3.6723(19) . 7_566 no S14 Ni1 3.7265(15) . 7_556 no S14 S14 3.375(2) . 7_546 no S14 S7 3.7970(19) . 7_556 no S14 S15 3.6104(19) . 1_545 no S14 S7 3.629(2) . 1_545 no S14 S5 3.6667(19) . 1_545 no S15 S12 3.478(2) . 1_565 no S15 S7 3.5547(19) . 7_566 no S15 S14 3.6104(19) . 1_565 no S15 Ni1 4.0205(16) . . no S15 S9 3.616(2) . 7_566 no S1 H14 2.804(8) . 2_555 no S1 H12 2.899(7) . 1_545 no S1 H14 3.052(8) . . no S10 H11 3.049(7) . 6_545 no S10 H12 3.047(8) . 6_545 no S11 H11 2.869(7) . 4_565 no S11 H1 2.711(7) . 4_565 no C1 S13 3.475(6) . . no C2 C6 3.463(8) . 6_545 no C2 C9 3.537(8) . . no C4 S4 3.442(6) . 6_555 no C4 C8 3.533(8) . 7_556 no C5 Ni1 3.932(6) . 6_555 no C5 S4 3.447(6) . 6_555 no C6 C2 3.463(8) . 6_555 no C6 S3 3.668(6) . 6_555 no C7 S8 3.632(6) . 7_556 no C7 S3 3.602(7) . . no C8 C4 3.533(8) . 7_556 no C9 C2 3.537(8) . . no C10 S10 3.420(7) . 6_545 no C12 S1 3.626(7) . 1_565 no C13 S2 3.547(7) . . no C13 S11 3.497(8) . 2_565 no C14 S1 3.551(8) . . no C14 S11 3.466(8) . 2_565 no C15 S10 3.486(8) . 6_545 no C16 S11 3.616(6) . 4_564 no H1 H11 2.427(9) . . no H1 H14 2.470(10) . 3_565 no H1 S11 2.711(7) . 4_564 no H11 H1 2.427(9) . . no H11 S10 3.049(7) . 6_555 no H11 S11 2.869(7) . 4_564 no H12 S10 3.047(8) . 6_555 no H12 S1 2.899(7) . 1_565 no H14 H1 2.470(10) . 3_565 no H14 S1 3.052(8) . . no H14 S1 2.804(8) . 2_555 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # N1 H1 S11 0.950(9) 2.711(7) 3.616(6) 159.3(6) 4_564 yes C11 H11 S11 0.950(10) 2.869(7) 3.717(7) 149.1(6) 4_564 yes C14 H14 S1 0.950(11) 2.804(8) 3.752(8) 175.2(8) 2_555 yes # End of Crystallographic Information File