# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_General _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- 1 100K.cif' _audit_creation_date 2012-04-13 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Tomoyuki Akutagawa' _publ_contact_author_email akuta@tagen.tohoku.ac.jp _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Norihisa Hoshino' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; 'Kazuya Kubo' '' '' 'Takayoshi Nakamura' '' '' 'Tomoyuki Akutagawa' '' '' _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, R. Spagna (2005) SIR2004 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1995). ABSCOR. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_NH3PhNNPhN-18C6 _database_code_depnum_ccdc_archive 'CCDC 876551' #TrackingRef '- 1 100K.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C24 H31 N2 Ni O6 S10' _chemical_formula_moiety 'C24 H31 N2 Ni O6 S10' _chemical_formula_weight 822.82 _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 11.4382(6) _cell_length_b 12.4187(7) _cell_length_c 13.6457(8) _cell_angle_alpha 104.9355(19) _cell_angle_beta 108.6407(19) _cell_angle_gamma 100.4148(15) _cell_volume 1699.71(16) _cell_formula_units_Z 2 _cell_measurement_reflns_used 13290 _cell_measurement_theta_min 3.00 _cell_measurement_theta_max 27.45 _cell_measurement_temperature 103 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.608 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 850.00 _exptl_absorpt_coefficient_mu 1.226 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.592 _exptl_absorpt_correction_T_max 0.885 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 103 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 16582 _diffrn_reflns_av_R_equivalents 0.0333 _diffrn_reflns_theta_max 27.45 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measured_fraction_theta_full 0.982 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 7623 _reflns_number_gt 5910 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0359 _refine_ls_wR_factor_ref 0.0942 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 7623 _refine_ls_number_parameters 388 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0459P)^2^+0.3312P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.600 _refine_diff_density_min -0.700 _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 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.3393 1.1124 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; 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 0.65327(3) 0.07270(2) 0.48328(3) 0.01878(9) Uani 1.0 2 d . . . S(1) S 0.67518(5) -0.09023(5) 0.39543(5) 0.02085(13) Uani 1.0 2 d . . . S(2) S 0.89013(6) -0.20328(5) 0.45788(5) 0.02291(13) Uani 1.0 2 d . . . S(3) S 1.14091(6) -0.21144(6) 0.60945(6) 0.02926(15) Uani 1.0 2 d . . . S(4) S 1.02635(6) -0.02106(5) 0.67045(5) 0.02274(13) Uani 1.0 2 d . . . S(5) S 0.82543(6) 0.10773(5) 0.62628(5) 0.02164(13) Uani 1.0 2 d . . . S(6) S 0.64127(6) 0.24056(5) 0.56962(5) 0.02308(14) Uani 1.0 2 d . . . S(7) S 0.43699(6) 0.36365(5) 0.50967(5) 0.02522(14) Uani 1.0 2 d . . . S(8) S 0.19616(7) 0.38928(6) 0.36129(6) 0.03250(16) Uani 1.0 2 d . . . S(9) S 0.28363(6) 0.17728(5) 0.30446(5) 0.02252(13) Uani 1.0 2 d . . . S(10) S 0.47402(6) 0.03500(5) 0.34595(5) 0.02151(13) Uani 1.0 2 d . . . O(1) O 0.66134(17) 0.48930(15) 0.90313(15) 0.0284(4) Uani 1.0 2 d . . . O(2) O 0.46437(16) 0.30138(16) 0.88139(15) 0.0299(4) Uani 1.0 2 d . . . O(3) O 0.46596(17) 0.24375(16) 1.06784(15) 0.0328(5) Uani 1.0 2 d . . . O(4) O 0.68869(16) 0.35440(14) 1.25584(14) 0.0226(4) Uani 1.0 2 d . . . O(5) O 0.87488(15) 0.53950(14) 1.27030(14) 0.0220(4) Uani 1.0 2 d . . . O(6) O 0.89791(16) 0.55254(14) 1.07273(15) 0.0248(4) Uani 1.0 2 d . . . N(1) N 0.71185(18) 0.35306(15) 1.05458(16) 0.0185(4) Uani 1.0 2 d . . . N(2) N 0.96787(19) 0.01352(17) 0.96075(17) 0.0230(5) Uani 1.0 2 d . . . C(1) C 0.8178(3) -0.09289(19) 0.4865(2) 0.0197(5) Uani 1.0 2 d . . . C(2) C 1.0251(3) -0.1498(2) 0.5807(2) 0.0225(5) Uani 1.0 2 d . . . C(3) C 0.8835(3) -0.0069(2) 0.5864(2) 0.0202(5) Uani 1.0 2 d . . . C(4) C 0.4965(3) 0.2448(2) 0.4829(2) 0.0200(5) Uani 1.0 2 d . . . C(5) C 0.2990(3) 0.3141(2) 0.3899(2) 0.0234(5) Uani 1.0 2 d . . . C(6) C 0.4249(2) 0.15608(19) 0.3856(2) 0.0193(5) Uani 1.0 2 d . . . C(7) C 0.8796(3) 0.6033(3) 0.9878(3) 0.0287(6) Uani 1.0 2 d . . . C(8) C 0.7773(3) 0.5175(3) 0.8839(3) 0.0330(6) Uani 1.0 2 d . . . C(9) C 0.5523(3) 0.4294(3) 0.8034(3) 0.0356(7) Uani 1.0 2 d . . . C(10) C 0.4391(3) 0.3862(3) 0.8300(3) 0.0360(7) Uani 1.0 2 d . . . C(11) C 0.3514(3) 0.2397(3) 0.8893(3) 0.0424(8) Uani 1.0 2 d . . . C(12) C 0.3891(3) 0.1663(3) 0.9588(3) 0.0421(8) Uani 1.0 2 d . . . C(13) C 0.5090(3) 0.1878(3) 1.1455(3) 0.0312(6) Uani 1.0 2 d . . . C(14) C 0.5775(3) 0.2812(3) 1.2563(3) 0.0267(6) Uani 1.0 2 d . . . C(15) C 0.7568(3) 0.4501(2) 1.3572(2) 0.0235(5) Uani 1.0 2 d . . . C(16) C 0.8892(3) 0.5007(2) 1.3622(2) 0.0233(5) Uani 1.0 2 d . . . C(17) C 0.9966(3) 0.5812(2) 1.2648(3) 0.0257(6) Uani 1.0 2 d . . . C(18) C 0.9778(3) 0.6379(2) 1.1788(3) 0.0254(6) Uani 1.0 2 d . . . C(19) C 0.7759(2) 0.26239(19) 1.0314(2) 0.0189(5) Uani 1.0 2 d . . . C(20) C 0.7547(3) 0.2029(2) 0.9238(2) 0.0224(5) Uani 1.0 2 d . . . C(21) C 0.8210(3) 0.1213(2) 0.9037(2) 0.0231(5) Uani 1.0 2 d . . . C(22) C 0.9043(3) 0.09870(19) 0.9907(2) 0.0208(5) Uani 1.0 2 d . . . C(23) C 0.9234(3) 0.1591(2) 1.0990(2) 0.0245(5) Uani 1.0 2 d . . . C(24) C 0.8586(3) 0.2409(2) 1.1186(2) 0.0233(5) Uani 1.0 2 d . . . H(1) H 0.7626 0.4229 1.0627 0.0222 Uiso 1.0 2 calc R . . H(2) H 0.6985 0.3574 1.1176 0.0222 Uiso 1.0 2 calc R . . H(3) H 0.6349 0.3349 0.9978 0.0222 Uiso 1.0 2 calc R . . H(4) H 0.9611 0.6243 0.9769 0.0344 Uiso 1.0 2 calc R . . H(5) H 0.8538 0.6750 1.0090 0.0344 Uiso 1.0 2 calc R . . H(6) H 0.7630 0.5513 0.8242 0.0396 Uiso 1.0 2 calc R . . H(7) H 0.8037 0.4465 0.8615 0.0396 Uiso 1.0 2 calc R . . H(8) H 0.5699 0.3630 0.7581 0.0428 Uiso 1.0 2 calc R . . H(9) H 0.5335 0.4824 0.7612 0.0428 Uiso 1.0 2 calc R . . H(10) H 0.4255 0.4517 0.8801 0.0433 Uiso 1.0 2 calc R . . H(11) H 0.3602 0.3509 0.7619 0.0433 Uiso 1.0 2 calc R . . H(12) H 0.2878 0.1898 0.8152 0.0508 Uiso 1.0 2 calc R . . H(13) H 0.3116 0.2954 0.9230 0.0508 Uiso 1.0 2 calc R . . H(14) H 0.3114 0.1146 0.9576 0.0505 Uiso 1.0 2 calc R . . H(15) H 0.4387 0.1175 0.9308 0.0505 Uiso 1.0 2 calc R . . H(16) H 0.5682 0.1446 1.1273 0.0374 Uiso 1.0 2 calc R . . H(17) H 0.4348 0.1322 1.1451 0.0374 Uiso 1.0 2 calc R . . H(18) H 0.5196 0.3274 1.2721 0.0321 Uiso 1.0 2 calc R . . H(19) H 0.6033 0.2456 1.3140 0.0321 Uiso 1.0 2 calc R . . H(20) H 0.7632 0.4229 1.4203 0.0282 Uiso 1.0 2 calc R . . H(21) H 0.7103 0.5100 1.3605 0.0282 Uiso 1.0 2 calc R . . H(22) H 0.9388 0.5667 1.4317 0.0279 Uiso 1.0 2 calc R . . H(23) H 0.9360 0.4409 1.3593 0.0279 Uiso 1.0 2 calc R . . H(24) H 1.0327 0.5157 1.2459 0.0308 Uiso 1.0 2 calc R . . H(25) H 1.0577 0.6380 1.3370 0.0308 Uiso 1.0 2 calc R . . H(26) H 0.9366 0.7001 1.1954 0.0304 Uiso 1.0 2 calc R . . H(27) H 1.0624 0.6737 1.1786 0.0304 Uiso 1.0 2 calc R . . H(28) H 0.6961 0.2172 0.8647 0.0269 Uiso 1.0 2 calc R . . H(29) H 0.8094 0.0809 0.8304 0.0278 Uiso 1.0 2 calc R . . H(30) H 0.9803 0.1440 1.1585 0.0294 Uiso 1.0 2 calc R . . H(31) H 0.8708 0.2823 1.1919 0.0280 Uiso 1.0 2 calc R . . 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) 0.02077(16) 0.01798(15) 0.01987(17) 0.00830(12) 0.00733(12) 0.00881(12) S(1) 0.0217(3) 0.0195(3) 0.0215(3) 0.0084(3) 0.0064(3) 0.0077(3) S(2) 0.0258(3) 0.0190(3) 0.0266(4) 0.0109(3) 0.0087(3) 0.0106(3) S(3) 0.0275(4) 0.0297(4) 0.0380(4) 0.0164(3) 0.0113(3) 0.0195(3) S(4) 0.0232(3) 0.0245(3) 0.0225(3) 0.0096(3) 0.0065(3) 0.0121(3) S(5) 0.0251(3) 0.0214(3) 0.0192(3) 0.0103(3) 0.0069(3) 0.0076(3) S(6) 0.0242(3) 0.0216(3) 0.0224(4) 0.0107(3) 0.0059(3) 0.0069(3) S(7) 0.0319(4) 0.0255(3) 0.0227(4) 0.0169(3) 0.0099(3) 0.0101(3) S(8) 0.0413(4) 0.0423(4) 0.0262(4) 0.0301(4) 0.0138(3) 0.0177(3) S(9) 0.0210(3) 0.0247(3) 0.0240(4) 0.0097(3) 0.0073(3) 0.0111(3) S(10) 0.0216(3) 0.0187(3) 0.0233(3) 0.0078(3) 0.0057(3) 0.0080(3) O(1) 0.0323(10) 0.0343(10) 0.0198(10) 0.0130(9) 0.0078(8) 0.0117(8) O(2) 0.0237(9) 0.0401(10) 0.0249(10) 0.0106(9) 0.0068(8) 0.0117(9) O(3) 0.0328(10) 0.0335(10) 0.0252(11) 0.0022(9) 0.0070(9) 0.0093(8) O(4) 0.0260(9) 0.0234(8) 0.0210(9) 0.0060(8) 0.0115(7) 0.0094(7) O(5) 0.0209(8) 0.0245(8) 0.0225(9) 0.0074(7) 0.0063(7) 0.0129(7) O(6) 0.0284(9) 0.0222(8) 0.0257(10) 0.0058(8) 0.0109(8) 0.0115(8) N(1) 0.0221(10) 0.0183(9) 0.0169(10) 0.0086(9) 0.0075(8) 0.0070(8) N(2) 0.0263(11) 0.0240(10) 0.0209(11) 0.0137(9) 0.0080(9) 0.0082(8) C(1) 0.0233(12) 0.0161(10) 0.0247(13) 0.0083(10) 0.0099(10) 0.0123(10) C(2) 0.0228(12) 0.0221(11) 0.0252(13) 0.0068(10) 0.0073(10) 0.0141(10) C(3) 0.0206(11) 0.0219(11) 0.0238(13) 0.0085(10) 0.0096(10) 0.0136(10) C(4) 0.0237(12) 0.0226(11) 0.0235(13) 0.0132(10) 0.0135(10) 0.0133(10) C(5) 0.0287(13) 0.0287(12) 0.0216(13) 0.0139(11) 0.0132(11) 0.0144(11) C(6) 0.0182(11) 0.0214(11) 0.0234(13) 0.0080(10) 0.0087(10) 0.0134(10) C(7) 0.0373(15) 0.0279(12) 0.0313(15) 0.0107(12) 0.0196(12) 0.0179(11) C(8) 0.0430(16) 0.0373(14) 0.0307(16) 0.0158(13) 0.0215(13) 0.0183(13) C(9) 0.0443(16) 0.0388(15) 0.0214(14) 0.0168(14) 0.0035(12) 0.0144(12) C(10) 0.0327(15) 0.0388(15) 0.0273(15) 0.0177(13) -0.0009(12) 0.0070(12) C(11) 0.0220(13) 0.067(2) 0.0250(16) 0.0018(15) 0.0053(12) 0.0072(15) C(12) 0.0349(15) 0.0449(17) 0.0299(16) -0.0101(15) 0.0110(13) 0.0028(14) C(13) 0.0310(14) 0.0281(13) 0.0363(16) 0.0046(12) 0.0146(12) 0.0143(12) C(14) 0.0269(13) 0.0320(13) 0.0316(15) 0.0099(11) 0.0167(12) 0.0194(12) C(15) 0.0326(13) 0.0255(12) 0.0190(13) 0.0157(11) 0.0119(11) 0.0106(10) C(16) 0.0286(13) 0.0232(12) 0.0197(13) 0.0125(11) 0.0061(10) 0.0104(10) C(17) 0.0217(12) 0.0242(12) 0.0310(15) 0.0075(11) 0.0073(11) 0.0121(11) C(18) 0.0223(12) 0.0242(12) 0.0336(15) 0.0085(11) 0.0113(11) 0.0141(11) C(19) 0.0206(11) 0.0171(10) 0.0233(13) 0.0078(10) 0.0097(10) 0.0105(10) C(20) 0.0269(12) 0.0230(11) 0.0180(12) 0.0097(11) 0.0053(10) 0.0104(10) C(21) 0.0270(12) 0.0232(12) 0.0174(12) 0.0083(11) 0.0069(10) 0.0052(10) C(22) 0.0238(12) 0.0193(11) 0.0230(13) 0.0099(10) 0.0098(10) 0.0095(10) C(23) 0.0283(13) 0.0293(12) 0.0198(13) 0.0152(11) 0.0075(10) 0.0120(11) C(24) 0.0309(13) 0.0272(12) 0.0153(12) 0.0148(11) 0.0090(10) 0.0080(10) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # 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) 2.1723(7) yes . . Ni(1) S(5) 2.1612(7) yes . . Ni(1) S(6) 2.1664(7) yes . . Ni(1) S(10) 2.1631(7) yes . . S(1) C(1) 1.718(3) yes . . S(2) C(1) 1.749(3) yes . . S(2) C(2) 1.742(3) yes . . S(3) C(2) 1.638(3) yes . . S(4) C(2) 1.740(3) yes . . S(4) C(3) 1.740(3) yes . . S(5) C(3) 1.713(3) yes . . S(6) C(4) 1.719(3) yes . . S(7) C(4) 1.738(3) yes . . S(7) C(5) 1.738(3) yes . . S(8) C(5) 1.643(3) yes . . S(9) C(5) 1.737(3) yes . . S(9) C(6) 1.751(3) yes . . S(10) C(6) 1.718(3) yes . . O(1) C(8) 1.433(4) yes . . O(1) C(9) 1.421(3) yes . . O(2) C(10) 1.430(5) yes . . O(2) C(11) 1.430(4) yes . . O(3) C(12) 1.425(3) yes . . O(3) C(13) 1.420(4) yes . . O(4) C(14) 1.427(4) yes . . O(4) C(15) 1.436(3) yes . . O(5) C(16) 1.429(4) yes . . O(5) C(17) 1.428(4) yes . . O(6) C(7) 1.433(4) yes . . O(6) C(18) 1.438(3) yes . . N(1) C(19) 1.472(4) yes . . N(2) N(2) 1.254(4) yes . 2_757 N(2) C(22) 1.435(4) yes . . C(1) C(3) 1.367(3) yes . . C(4) C(6) 1.368(3) yes . . C(7) C(8) 1.492(3) yes . . C(9) C(10) 1.500(5) yes . . C(11) C(12) 1.498(6) yes . . C(13) C(14) 1.501(4) yes . . C(15) C(16) 1.503(4) yes . . C(17) C(18) 1.496(5) yes . . C(19) C(20) 1.382(4) yes . . C(19) C(24) 1.385(4) yes . . C(20) C(21) 1.395(4) yes . . C(21) C(22) 1.393(4) yes . . C(22) C(23) 1.399(4) yes . . C(23) C(24) 1.383(4) yes . . N(1) H(1) 0.910 no . . N(1) H(2) 0.910 no . . N(1) H(3) 0.910 no . . C(7) H(4) 0.990 no . . C(7) H(5) 0.990 no . . C(8) H(6) 0.990 no . . C(8) H(7) 0.990 no . . C(9) H(8) 0.990 no . . C(9) H(9) 0.990 no . . C(10) H(10) 0.990 no . . C(10) H(11) 0.990 no . . C(11) H(12) 0.990 no . . C(11) H(13) 0.990 no . . C(12) H(14) 0.990 no . . C(12) H(15) 0.990 no . . C(13) H(16) 0.990 no . . C(13) H(17) 0.990 no . . C(14) H(18) 0.990 no . . C(14) H(19) 0.990 no . . C(15) H(20) 0.990 no . . C(15) H(21) 0.990 no . . C(16) H(22) 0.990 no . . C(16) H(23) 0.990 no . . C(17) H(24) 0.990 no . . C(17) H(25) 0.990 no . . C(18) H(26) 0.990 no . . C(18) H(27) 0.990 no . . C(20) H(28) 0.950 no . . C(21) H(29) 0.950 no . . C(23) H(30) 0.950 no . . C(24) H(31) 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) 93.36(3) yes . . . S(1) Ni(1) S(6) 176.59(4) yes . . . S(1) Ni(1) S(10) 87.64(3) yes . . . S(5) Ni(1) S(6) 85.49(3) yes . . . S(5) Ni(1) S(10) 176.44(4) yes . . . S(6) Ni(1) S(10) 93.70(3) yes . . . Ni(1) S(1) C(1) 101.54(8) yes . . . C(1) S(2) C(2) 97.62(12) yes . . . C(2) S(4) C(3) 97.37(12) yes . . . Ni(1) S(5) C(3) 102.26(8) yes . . . Ni(1) S(6) C(4) 101.77(8) yes . . . C(4) S(7) C(5) 98.05(12) yes . . . C(5) S(9) C(6) 98.13(11) yes . . . Ni(1) S(10) C(6) 101.70(7) yes . . . C(8) O(1) C(9) 111.8(3) yes . . . C(10) O(2) C(11) 111.5(3) yes . . . C(12) O(3) C(13) 114.4(3) yes . . . C(14) O(4) C(15) 112.4(3) yes . . . C(16) O(5) C(17) 111.30(19) yes . . . C(7) O(6) C(18) 111.28(19) yes . . . N(2) N(2) C(22) 114.3(3) yes 2_757 . . S(1) C(1) S(2) 122.83(12) yes . . . S(1) C(1) C(3) 121.7(2) yes . . . S(2) C(1) C(3) 115.45(19) yes . . . S(2) C(2) S(3) 124.33(15) yes . . . S(2) C(2) S(4) 112.82(15) yes . . . S(3) C(2) S(4) 122.84(13) yes . . . S(4) C(3) S(5) 122.24(12) yes . . . S(4) C(3) C(1) 116.7(2) yes . . . S(5) C(3) C(1) 121.0(2) yes . . . S(6) C(4) S(7) 122.43(12) yes . . . S(6) C(4) C(6) 121.2(2) yes . . . S(7) C(4) C(6) 116.33(19) yes . . . S(7) C(5) S(8) 123.49(15) yes . . . S(7) C(5) S(9) 112.25(16) yes . . . S(8) C(5) S(9) 124.27(13) yes . . . S(9) C(6) S(10) 123.12(12) yes . . . S(9) C(6) C(4) 115.2(2) yes . . . S(10) C(6) C(4) 121.6(2) yes . . . O(6) C(7) C(8) 109.0(3) yes . . . O(1) C(8) C(7) 108.1(3) yes . . . O(1) C(9) C(10) 108.9(3) yes . . . O(2) C(10) C(9) 108.4(3) yes . . . O(2) C(11) C(12) 108.5(3) yes . . . O(3) C(12) C(11) 107.0(3) yes . . . O(3) C(13) C(14) 107.1(3) yes . . . O(4) C(14) C(13) 108.5(3) yes . . . O(4) C(15) C(16) 108.2(3) yes . . . O(5) C(16) C(15) 107.9(2) yes . . . O(5) C(17) C(18) 108.7(2) yes . . . O(6) C(18) C(17) 109.6(2) yes . . . N(1) C(19) C(20) 119.5(3) yes . . . N(1) C(19) C(24) 118.9(3) yes . . . C(20) C(19) C(24) 121.6(3) yes . . . C(19) C(20) C(21) 118.6(3) yes . . . C(20) C(21) C(22) 120.3(3) yes . . . N(2) C(22) C(21) 115.6(3) yes . . . N(2) C(22) C(23) 124.2(3) yes . . . C(21) C(22) C(23) 120.2(3) yes . . . C(22) C(23) C(24) 119.4(3) yes . . . C(19) C(24) C(23) 119.9(3) yes . . . C(19) N(1) H(1) 109.467 no . . . C(19) N(1) H(2) 109.473 no . . . C(19) N(1) H(3) 109.472 no . . . H(1) N(1) H(2) 109.471 no . . . H(1) N(1) H(3) 109.478 no . . . H(2) N(1) H(3) 109.466 no . . . O(6) C(7) H(4) 109.895 no . . . O(6) C(7) H(5) 109.893 no . . . C(8) C(7) H(4) 109.893 no . . . C(8) C(7) H(5) 109.893 no . . . H(4) C(7) H(5) 108.306 no . . . O(1) C(8) H(6) 110.075 no . . . O(1) C(8) H(7) 110.076 no . . . C(7) C(8) H(6) 110.078 no . . . C(7) C(8) H(7) 110.078 no . . . H(6) C(8) H(7) 108.410 no . . . O(1) C(9) H(8) 109.919 no . . . O(1) C(9) H(9) 109.914 no . . . C(10) C(9) H(8) 109.916 no . . . C(10) C(9) H(9) 109.917 no . . . H(8) C(9) H(9) 108.315 no . . . O(2) C(10) H(10) 110.011 no . . . O(2) C(10) H(11) 110.012 no . . . C(9) C(10) H(10) 110.008 no . . . C(9) C(10) H(11) 110.013 no . . . H(10) C(10) H(11) 108.373 no . . . O(2) C(11) H(12) 109.989 no . . . O(2) C(11) H(13) 109.989 no . . . C(12) C(11) H(12) 109.988 no . . . C(12) C(11) H(13) 109.988 no . . . H(12) C(11) H(13) 108.358 no . . . O(3) C(12) H(14) 110.313 no . . . O(3) C(12) H(15) 110.313 no . . . C(11) C(12) H(14) 110.316 no . . . C(11) C(12) H(15) 110.316 no . . . H(14) C(12) H(15) 108.559 no . . . O(3) C(13) H(16) 110.292 no . . . O(3) C(13) H(17) 110.288 no . . . C(14) C(13) H(16) 110.289 no . . . C(14) C(13) H(17) 110.290 no . . . H(16) C(13) H(17) 108.538 no . . . O(4) C(14) H(18) 109.986 no . . . O(4) C(14) H(19) 109.989 no . . . C(13) C(14) H(18) 109.988 no . . . C(13) C(14) H(19) 109.986 no . . . H(18) C(14) H(19) 108.365 no . . . O(4) C(15) H(20) 110.050 no . . . O(4) C(15) H(21) 110.051 no . . . C(16) C(15) H(20) 110.052 no . . . C(16) C(15) H(21) 110.049 no . . . H(20) C(15) H(21) 108.405 no . . . O(5) C(16) H(22) 110.120 no . . . O(5) C(16) H(23) 110.123 no . . . C(15) C(16) H(22) 110.121 no . . . C(15) C(16) H(23) 110.116 no . . . H(22) C(16) H(23) 108.441 no . . . O(5) C(17) H(24) 109.957 no . . . O(5) C(17) H(25) 109.959 no . . . C(18) C(17) H(24) 109.953 no . . . C(18) C(17) H(25) 109.954 no . . . H(24) C(17) H(25) 108.345 no . . . O(6) C(18) H(26) 109.746 no . . . O(6) C(18) H(27) 109.746 no . . . C(17) C(18) H(26) 109.745 no . . . C(17) C(18) H(27) 109.746 no . . . H(26) C(18) H(27) 108.213 no . . . C(19) C(20) H(28) 120.693 no . . . C(21) C(20) H(28) 120.693 no . . . C(20) C(21) H(29) 119.847 no . . . C(22) C(21) H(29) 119.850 no . . . C(22) C(23) H(30) 120.323 no . . . C(24) C(23) H(30) 120.320 no . . . C(19) C(24) H(31) 120.041 no . . . C(23) C(24) H(31) 120.039 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) 2.85(4) no . . . . S(5) Ni(1) S(1) C(1) -2.58(4) no . . . . S(1) Ni(1) S(10) C(6) -178.25(4) no . . . . S(10) Ni(1) S(1) C(1) -179.16(4) no . . . . S(5) Ni(1) S(6) C(4) -174.75(4) no . . . . S(6) Ni(1) S(5) C(3) -173.93(4) no . . . . S(6) Ni(1) S(10) C(6) -1.39(4) no . . . . S(10) Ni(1) S(6) C(4) 1.77(4) no . . . . Ni(1) S(1) C(1) S(2) -177.24(16) no . . . . Ni(1) S(1) C(1) C(3) 1.7(3) no . . . . C(1) S(2) C(2) S(3) -178.4(2) no . . . . C(1) S(2) C(2) S(4) 0.6(2) no . . . . C(2) S(2) C(1) S(1) 179.3(2) no . . . . C(2) S(2) C(1) C(3) 0.3(3) no . . . . C(2) S(4) C(3) S(5) -179.5(2) no . . . . C(2) S(4) C(3) C(1) 1.3(3) no . . . . C(3) S(4) C(2) S(2) -1.0(2) no . . . . C(3) S(4) C(2) S(3) 178.0(2) no . . . . Ni(1) S(5) C(3) S(4) 178.20(16) no . . . . Ni(1) S(5) C(3) C(1) -2.7(3) no . . . . Ni(1) S(6) C(4) S(7) -178.72(17) no . . . . Ni(1) S(6) C(4) C(6) -2.0(3) no . . . . C(4) S(7) C(5) S(8) -179.0(2) no . . . . C(4) S(7) C(5) S(9) 0.5(2) no . . . . C(5) S(7) C(4) S(6) 176.8(2) no . . . . C(5) S(7) C(4) C(6) -0.1(3) no . . . . C(5) S(9) C(6) S(10) -177.6(2) no . . . . C(5) S(9) C(6) C(4) 0.7(3) no . . . . C(6) S(9) C(5) S(7) -0.7(2) no . . . . C(6) S(9) C(5) S(8) 178.9(3) no . . . . Ni(1) S(10) C(6) S(9) 178.74(16) no . . . . Ni(1) S(10) C(6) C(4) 0.6(3) no . . . . C(8) O(1) C(9) C(10) 171.1(2) no . . . . C(9) O(1) C(8) C(7) 166.7(3) no . . . . C(10) O(2) C(11) C(12) -171.33(19) no . . . . C(11) O(2) C(10) C(9) -168.42(18) no . . . . C(12) O(3) C(13) C(14) -175.0(3) no . . . . C(13) O(3) C(12) C(11) 179.2(3) no . . . . C(14) O(4) C(15) C(16) 163.74(19) no . . . . C(15) O(4) C(14) C(13) 176.99(19) no . . . . C(16) O(5) C(17) C(18) -170.95(16) no . . . . C(17) O(5) C(16) C(15) -175.80(16) no . . . . C(7) O(6) C(18) C(17) -178.9(2) no . . . . C(18) O(6) C(7) C(8) -169.4(2) no . . . . N(2) N(2) C(22) C(21) -173.29(19) no 2_757 . . . N(2) N(2) C(22) C(23) 7.9(4) no 2_757 . . . C(22) N(2) N(2) C(22) 180(0) no . . 2_757 2_757 S(1) C(1) C(3) S(4) 179.85(17) no . . . . S(1) C(1) C(3) S(5) 0.7(4) no . . . . S(2) C(1) C(3) S(4) -1.1(4) no . . . . S(2) C(1) C(3) S(5) 179.69(17) no . . . . S(6) C(4) C(6) S(9) -177.30(17) no . . . . S(6) C(4) C(6) S(10) 1.0(4) no . . . . S(7) C(4) C(6) S(9) -0.4(4) no . . . . S(7) C(4) C(6) S(10) 177.96(17) no . . . . O(6) C(7) C(8) O(1) 59.4(3) no . . . . O(1) C(9) C(10) O(2) -65.2(3) no . . . . O(2) C(11) C(12) O(3) 67.6(3) no . . . . O(3) C(13) C(14) O(4) -64.1(3) no . . . . O(4) C(15) C(16) O(5) 60.2(3) no . . . . O(5) C(17) C(18) O(6) -64.6(3) no . . . . N(1) C(19) C(20) C(21) 176.92(19) no . . . . N(1) C(19) C(24) C(23) -177.68(19) no . . . . C(20) C(19) C(24) C(23) 0.8(4) no . . . . C(24) C(19) C(20) C(21) -1.5(4) no . . . . C(19) C(20) C(21) C(22) 1.6(4) no . . . . C(20) C(21) C(22) N(2) -179.8(2) no . . . . C(20) C(21) C(22) C(23) -1.0(4) no . . . . N(2) C(22) C(23) C(24) 178.9(2) no . . . . C(21) C(22) C(23) C(24) 0.2(4) no . . . . C(22) C(23) C(24) C(19) -0.1(4) no . . . . 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 O(1) O(2) 2.815(3) no . . O(1) O(6) 2.754(3) no . . O(2) O(3) 2.811(4) no . . O(3) O(4) 2.775(2) no . . O(4) O(5) 2.754(3) no . . O(5) O(6) 2.833(3) no . . N(2) C(21) 3.501(4) no . 2_757 N(2) C(23) 2.741(4) no . 2_757 C(19) C(22) 2.760(4) no . . C(20) C(23) 2.800(4) no . . C(21) C(24) 2.777(4) no . . C(22) C(22) 3.574(4) no . 2_757 Ni(1) S(3) 3.4167(10) no . 2_756 Ni(1) S(10) 3.5228(9) no . 2_656 S(1) C(4) 3.559(3) no . 2_656 S(2) O(5) 3.4763(18) no . 1_544 S(2) C(16) 3.567(3) no . 1_544 S(3) Ni(1) 3.4167(10) no . 2_756 S(3) O(4) 3.313(2) no . 2_757 S(3) C(14) 3.541(3) no . 2_757 S(3) C(15) 3.460(3) no . 2_757 S(4) C(1) 3.587(4) no . 2_756 S(5) C(18) 3.375(2) no . 2_767 S(7) S(7) 3.5433(10) no . 2_666 S(9) C(3) 3.511(3) no . 2_656 S(10) Ni(1) 3.5228(9) no . 2_656 O(1) N(1) 2.977(4) no . . O(2) N(1) 2.880(3) no . . O(3) N(1) 2.976(3) no . . O(4) S(3) 3.313(2) no . 2_757 O(4) N(1) 2.838(4) no . . O(4) C(19) 3.499(4) no . . O(4) C(24) 3.350(4) no . . O(5) S(2) 3.4763(18) no . 1_566 O(5) N(1) 2.987(2) no . . O(6) N(1) 2.858(3) no . . O(6) C(19) 3.447(3) no . . N(1) O(1) 2.977(4) no . . N(1) O(2) 2.880(3) no . . N(1) O(3) 2.976(3) no . . N(1) O(4) 2.838(4) no . . N(1) O(5) 2.987(2) no . . N(1) O(6) 2.858(3) no . . N(1) C(13) 3.545(4) no . . C(1) S(4) 3.587(4) no . 2_756 C(3) S(9) 3.511(3) no . 2_656 C(4) S(1) 3.559(3) no . 2_656 C(6) C(14) 3.313(5) no . 1_554 C(13) N(1) 3.545(4) no . . C(14) S(3) 3.541(3) no . 2_757 C(14) C(6) 3.313(5) no . 1_556 C(15) S(3) 3.460(3) no . 2_757 C(16) S(2) 3.567(3) no . 1_566 C(18) S(5) 3.375(2) no . 2_767 C(19) O(4) 3.499(4) no . . C(19) O(6) 3.447(3) no . . C(24) O(4) 3.350(4) no . . O(1) H(4) 3.2292 no . . O(1) H(5) 2.5817 no . . O(1) H(10) 2.5537 no . . O(1) H(11) 3.2311 no . . O(2) H(8) 2.5505 no . . O(2) H(9) 3.2337 no . . O(2) H(14) 3.2351 no . . O(2) H(15) 2.5370 no . . O(3) H(12) 3.2114 no . . O(3) H(13) 2.5035 no . . O(3) H(18) 2.5312 no . . O(3) H(19) 3.2134 no . . O(4) H(16) 2.5629 no . . O(4) H(17) 3.2371 no . . O(4) H(22) 3.2429 no . . O(4) H(23) 2.5913 no . . O(5) H(20) 3.2326 no . . O(5) H(21) 2.5809 no . . O(5) H(26) 2.5540 no . . O(5) H(27) 3.2315 no . . O(6) H(6) 3.2404 no . . O(6) H(7) 2.5983 no . . O(6) H(24) 2.5793 no . . O(6) H(25) 3.2529 no . . N(1) H(28) 2.6327 no . . N(1) H(31) 2.6141 no . . N(2) H(29) 2.5309 no . . N(2) H(30) 2.7099 no . . N(2) H(30) 2.4939 no . 2_757 C(7) H(26) 2.5848 no . . C(7) H(27) 2.5694 no . . C(8) H(8) 2.5115 no . . C(8) H(9) 2.6392 no . . C(9) H(6) 2.4901 no . . C(9) H(7) 2.6786 no . . C(10) H(12) 2.6411 no . . C(10) H(13) 2.5162 no . . C(11) H(10) 2.6638 no . . C(11) H(11) 2.4976 no . . C(12) H(16) 2.6573 no . . C(12) H(17) 2.5877 no . . C(13) H(14) 2.6184 no . . C(13) H(15) 2.6289 no . . C(14) H(20) 2.4893 no . . C(14) H(21) 2.7172 no . . C(15) H(18) 2.5712 no . . C(15) H(19) 2.6145 no . . C(16) H(24) 2.6375 no . . C(16) H(25) 2.5068 no . . C(17) H(22) 2.6045 no . . C(17) H(23) 2.5437 no . . C(18) H(4) 2.6590 no . . C(18) H(5) 2.5053 no . . C(19) H(29) 3.2478 no . . C(19) H(30) 3.2562 no . . C(20) H(1) 2.8628 no . . C(20) H(2) 3.1634 no . . C(20) H(3) 2.5359 no . . C(20) H(31) 3.2678 no . . C(21) H(30) 3.2780 no . . C(22) H(28) 3.2786 no . . C(22) H(31) 3.2625 no . . C(23) H(29) 3.2760 no . . C(24) H(1) 2.8536 no . . C(24) H(2) 2.5301 no . . C(24) H(3) 3.1629 no . . C(24) H(28) 3.2722 no . . H(1) H(28) 2.9712 no . . H(1) H(31) 2.9418 no . . H(2) H(28) 3.4301 no . . H(2) H(31) 2.3785 no . . H(3) H(28) 2.3962 no . . H(3) H(31) 3.4175 no . . H(4) H(6) 2.3588 no . . H(4) H(7) 2.3572 no . . H(4) H(26) 3.0073 no . . H(4) H(27) 2.4759 no . . H(5) H(6) 2.3552 no . . H(5) H(7) 2.8572 no . . H(5) H(26) 2.3258 no . . H(5) H(27) 2.7475 no . . H(6) H(8) 2.6325 no . . H(6) H(9) 2.3926 no . . H(7) H(8) 2.4589 no . . H(7) H(9) 3.1193 no . . H(8) H(10) 2.8620 no . . H(8) H(11) 2.3947 no . . H(9) H(10) 2.3957 no . . H(9) H(11) 2.3342 no . . H(10) H(12) 3.1000 no . . H(10) H(13) 2.4422 no . . H(11) H(12) 2.3976 no . . H(11) H(13) 2.6530 no . . H(12) H(14) 2.3274 no . . H(12) H(15) 2.4145 no . . H(13) H(14) 2.4107 no . . H(13) H(15) 2.8624 no . . H(14) H(16) 2.9895 no . . H(14) H(17) 2.4239 no . . H(15) H(16) 2.5115 no . . H(15) H(17) 2.8975 no . . H(16) H(18) 2.8668 no . . H(16) H(19) 2.3972 no . . H(17) H(18) 2.3938 no . . H(17) H(19) 2.3485 no . . H(18) H(20) 2.6882 no . . H(18) H(21) 2.5444 no . . H(19) H(20) 2.3445 no . . H(19) H(21) 3.1079 no . . H(20) H(22) 2.3689 no . . H(20) H(23) 2.3742 no . . H(21) H(22) 2.3735 no . . H(21) H(23) 2.8677 no . . H(22) H(24) 3.0227 no . . H(22) H(25) 2.3624 no . . H(23) H(24) 2.4381 no . . H(23) H(25) 2.7288 no . . H(24) H(26) 2.8580 no . . H(24) H(27) 2.3873 no . . H(25) H(26) 2.3849 no . . H(25) H(27) 2.3299 no . . H(28) H(29) 2.3530 no . . H(30) H(31) 2.3385 no . . Ni(1) H(19) 3.5255 no . 1_554 S(1) H(8) 3.5884 no . 2_656 S(1) H(11) 3.2617 no . 2_656 S(1) H(12) 3.0175 no . 2_656 S(2) H(11) 3.2147 no . 2_656 S(2) H(21) 3.4409 no . 1_544 S(2) H(22) 2.9624 no . 1_544 S(2) H(25) 3.4631 no . 1_544 S(3) H(19) 2.9252 no . 2_757 S(3) H(20) 3.0065 no . 2_757 S(3) H(22) 3.0802 no . 1_544 S(3) H(23) 3.0063 no . 2_757 S(3) H(25) 3.4260 no . 1_544 S(3) H(31) 3.0924 no . 2_757 S(4) H(12) 3.2293 no . 1_655 S(4) H(30) 3.1136 no . 2_757 S(5) H(25) 3.0392 no . 2_767 S(5) H(26) 3.0738 no . 2_767 S(5) H(27) 2.9887 no . 2_767 S(5) H(29) 2.9468 no . . S(6) H(8) 3.0598 no . . S(6) H(19) 3.3929 no . 1_554 S(6) H(25) 3.1747 no . 2_767 S(7) H(8) 3.2441 no . . S(7) H(9) 3.0904 no . . S(7) H(21) 3.1408 no . 2_667 S(8) H(6) 2.9609 no . 2_666 S(8) H(20) 3.1113 no . 2_667 S(8) H(21) 3.4044 no . 2_667 S(8) H(23) 3.1491 no . 1_454 S(8) H(24) 2.9821 no . 1_454 S(8) H(30) 3.4058 no . 1_454 S(8) H(31) 3.4773 no . 1_454 S(9) H(17) 3.1870 no . 1_554 S(9) H(18) 3.2131 no . 1_554 S(9) H(19) 3.5525 no . 1_554 S(9) H(29) 3.0449 no . 2_656 S(9) H(30) 3.2883 no . 1_454 S(10) H(17) 3.2071 no . 1_554 S(10) H(19) 2.9695 no . 1_554 S(10) H(28) 3.3820 no . 2_656 S(10) H(29) 3.1482 no . 2_656 O(1) H(1) 2.5345 no . . O(1) H(3) 2.5986 no . . O(1) H(10) 3.3605 no . 2_667 O(1) H(13) 2.9724 no . 2_667 O(1) H(28) 3.3995 no . . O(2) H(1) 3.2946 no . . O(2) H(2) 3.2700 no . . O(2) H(3) 1.9713 no . . O(2) H(10) 3.5241 no . 2_667 O(2) H(28) 3.0715 no . . O(3) H(2) 2.5535 no . . O(3) H(3) 2.6222 no . . O(3) H(9) 3.5925 no . 2_667 O(3) H(10) 3.5647 no . 2_667 O(4) H(1) 3.2716 no . . O(4) H(2) 1.9350 no . . O(4) H(3) 3.3100 no . . O(4) H(9) 3.5144 no . 2_667 O(4) H(10) 3.5835 no . 2_667 O(4) H(31) 2.7082 no . . O(5) H(1) 2.5805 no . . O(5) H(2) 2.6002 no . . O(5) H(10) 3.4314 no . 2_667 O(5) H(11) 3.1868 no . 2_667 O(5) H(31) 3.0823 no . . O(6) H(1) 1.9640 no . . O(6) H(2) 3.3328 no . . O(6) H(3) 3.3270 no . . O(6) H(4) 3.0153 no . 2_767 O(6) H(7) 3.2367 no . 2_767 O(6) H(13) 3.3135 no . 2_667 N(1) H(7) 3.5071 no . . N(1) H(10) 3.2095 no . 2_667 N(1) H(15) 3.4565 no . . N(1) H(16) 3.3490 no . . N(1) H(24) 3.5831 no . . C(2) H(22) 3.3580 no . 1_544 C(2) H(30) 3.5619 no . 2_757 C(4) H(8) 3.4141 no . . C(4) H(18) 3.3624 no . 1_554 C(4) H(19) 2.9336 no . 1_554 C(5) H(18) 3.3996 no . 1_554 C(5) H(21) 3.5858 no . 2_667 C(6) H(17) 3.2591 no . 1_554 C(6) H(18) 3.1691 no . 1_554 C(6) H(19) 2.7149 no . 1_554 C(6) H(29) 3.4867 no . 2_656 C(7) H(1) 2.9715 no . . C(7) H(13) 3.1233 no . 2_667 C(8) H(1) 3.0061 no . . C(8) H(3) 3.5092 no . . C(8) H(13) 3.5757 no . 2_667 C(8) H(24) 3.2308 no . 2_767 C(8) H(27) 3.3564 no . 2_767 C(8) H(28) 3.5961 no . . C(9) H(3) 3.1153 no . . C(9) H(18) 3.5805 no . 2_667 C(9) H(21) 3.4617 no . 2_667 C(9) H(28) 3.4881 no . . C(10) H(3) 2.9413 no . . C(10) H(10) 3.5980 no . 2_667 C(10) H(21) 3.3207 no . 2_667 C(11) H(3) 2.9579 no . . C(11) H(5) 3.2828 no . 2_667 C(11) H(26) 3.4124 no . 2_667 C(12) H(2) 3.5018 no . . C(12) H(3) 2.9862 no . . C(13) H(2) 2.9276 no . . C(13) H(3) 3.5036 no . . C(14) H(2) 2.9191 no . . C(14) H(9) 3.4361 no . 2_667 C(15) H(2) 2.9749 no . . C(15) H(9) 3.5516 no . 2_667 C(15) H(11) 3.5241 no . 2_667 C(15) H(31) 3.4017 no . . C(16) H(2) 3.1540 no . . C(16) H(22) 3.2790 no . 2_768 C(16) H(23) 3.4876 no . 2_768 C(16) H(31) 3.0053 no . . C(17) H(1) 3.0361 no . . C(17) H(2) 3.5643 no . . C(17) H(7) 3.2860 no . 2_767 C(17) H(31) 3.4766 no . . C(18) H(1) 2.9414 no . . C(18) H(7) 3.0289 no . 2_767 C(18) H(13) 3.4952 no . 2_667 C(19) H(4) 3.1318 no . 2_767 C(19) H(15) 3.5819 no . . C(19) H(16) 3.3488 no . . C(20) H(4) 3.1895 no . 2_767 C(20) H(7) 3.3480 no . . C(20) H(27) 3.2393 no . 2_767 C(21) H(4) 3.2790 no . 2_767 C(21) H(27) 3.2749 no . 2_767 C(22) H(4) 3.3562 no . 2_767 C(22) H(5) 3.5679 no . 2_767 C(23) H(4) 3.3286 no . 2_767 C(24) H(4) 3.2167 no . 2_767 C(24) H(16) 3.3711 no . . C(24) H(23) 3.2989 no . . C(24) H(24) 3.3020 no . . H(1) O(1) 2.5345 no . . H(1) O(2) 3.2946 no . . H(1) O(4) 3.2716 no . . H(1) O(5) 2.5805 no . . H(1) O(6) 1.9640 no . . H(1) C(7) 2.9715 no . . H(1) C(8) 3.0061 no . . H(1) C(17) 3.0361 no . . H(1) C(18) 2.9414 no . . H(1) H(4) 3.4950 no . 2_767 H(1) H(5) 3.4523 no . . H(1) H(7) 3.0064 no . . H(1) H(10) 3.0537 no . 2_667 H(1) H(24) 3.0676 no . . H(1) H(26) 3.3318 no . . H(2) O(2) 3.2700 no . . H(2) O(3) 2.5535 no . . H(2) O(4) 1.9350 no . . H(2) O(5) 2.6002 no . . H(2) O(6) 3.3328 no . . H(2) C(12) 3.5018 no . . H(2) C(13) 2.9276 no . . H(2) C(14) 2.9191 no . . H(2) C(15) 2.9749 no . . H(2) C(16) 3.1540 no . . H(2) C(17) 3.5643 no . . H(2) H(10) 2.9727 no . 2_667 H(2) H(15) 3.4992 no . . H(2) H(16) 2.8476 no . . H(2) H(18) 3.4143 no . . H(2) H(21) 3.3144 no . . H(2) H(23) 3.2906 no . . H(2) H(24) 3.5740 no . . H(3) O(1) 2.5986 no . . H(3) O(2) 1.9713 no . . H(3) O(3) 2.6222 no . . H(3) O(4) 3.3100 no . . H(3) O(6) 3.3270 no . . H(3) C(8) 3.5092 no . . H(3) C(9) 3.1153 no . . H(3) C(10) 2.9413 no . . H(3) C(11) 2.9579 no . . H(3) C(12) 2.9862 no . . H(3) C(13) 3.5036 no . . H(3) H(7) 3.4304 no . . H(3) H(8) 3.2411 no . . H(3) H(10) 3.2268 no . . H(3) H(10) 3.0651 no . 2_667 H(3) H(13) 3.4105 no . . H(3) H(15) 2.8964 no . . H(3) H(16) 3.4138 no . . H(4) O(6) 3.0153 no . 2_767 H(4) C(19) 3.1318 no . 2_767 H(4) C(20) 3.1895 no . 2_767 H(4) C(21) 3.2790 no . 2_767 H(4) C(22) 3.3562 no . 2_767 H(4) C(23) 3.3286 no . 2_767 H(4) C(24) 3.2167 no . 2_767 H(4) H(1) 3.4950 no . 2_767 H(4) H(4) 3.5155 no . 2_767 H(4) H(7) 3.3071 no . 2_767 H(4) H(24) 3.1183 no . 2_767 H(5) C(11) 3.2828 no . 2_667 H(5) C(22) 3.5679 no . 2_767 H(5) H(1) 3.4523 no . . H(5) H(12) 3.5478 no . 2_667 H(5) H(13) 2.4026 no . 2_667 H(5) H(14) 3.5117 no . 2_667 H(6) S(8) 2.9609 no . 2_666 H(6) H(24) 2.9656 no . 2_767 H(7) O(6) 3.2367 no . 2_767 H(7) N(1) 3.5071 no . . H(7) C(17) 3.2860 no . 2_767 H(7) C(18) 3.0289 no . 2_767 H(7) C(20) 3.3480 no . . H(7) H(1) 3.0064 no . . H(7) H(3) 3.4304 no . . H(7) H(4) 3.3071 no . 2_767 H(7) H(24) 2.7673 no . 2_767 H(7) H(25) 3.5812 no . 2_767 H(7) H(27) 2.4117 no . 2_767 H(7) H(28) 2.9081 no . . H(8) S(1) 3.5884 no . 2_656 H(8) S(6) 3.0598 no . . H(8) S(7) 3.2441 no . . H(8) C(4) 3.4141 no . . H(8) H(3) 3.2411 no . . H(8) H(28) 2.9046 no . . H(9) S(7) 3.0904 no . . H(9) O(3) 3.5925 no . 2_667 H(9) O(4) 3.5144 no . 2_667 H(9) C(14) 3.4361 no . 2_667 H(9) C(15) 3.5516 no . 2_667 H(9) H(18) 2.6547 no . 2_667 H(9) H(21) 2.7853 no . 2_667 H(10) O(1) 3.3605 no . 2_667 H(10) O(2) 3.5241 no . 2_667 H(10) O(3) 3.5647 no . 2_667 H(10) O(4) 3.5835 no . 2_667 H(10) O(5) 3.4314 no . 2_667 H(10) N(1) 3.2095 no . 2_667 H(10) C(10) 3.5980 no . 2_667 H(10) H(1) 3.0537 no . 2_667 H(10) H(2) 2.9727 no . 2_667 H(10) H(3) 3.2268 no . . H(10) H(3) 3.0651 no . 2_667 H(10) H(10) 2.9525 no . 2_667 H(10) H(21) 3.3521 no . 2_667 H(11) S(1) 3.2617 no . 2_656 H(11) S(2) 3.2147 no . 2_656 H(11) O(5) 3.1868 no . 2_667 H(11) C(15) 3.5241 no . 2_667 H(11) H(21) 2.7492 no . 2_667 H(11) H(26) 3.5973 no . 2_667 H(12) S(1) 3.0175 no . 2_656 H(12) S(4) 3.2293 no . 1_455 H(12) H(5) 3.5478 no . 2_667 H(12) H(26) 3.0994 no . 2_667 H(13) O(1) 2.9724 no . 2_667 H(13) O(6) 3.3135 no . 2_667 H(13) C(7) 3.1233 no . 2_667 H(13) C(8) 3.5757 no . 2_667 H(13) C(18) 3.4952 no . 2_667 H(13) H(3) 3.4105 no . . H(13) H(5) 2.4026 no . 2_667 H(13) H(26) 2.8006 no . 2_667 H(14) H(5) 3.5117 no . 2_667 H(15) N(1) 3.4565 no . . H(15) C(19) 3.5819 no . . H(15) H(2) 3.4992 no . . H(15) H(3) 2.8964 no . . H(15) H(16) 3.1241 no . 2_657 H(15) H(28) 3.4598 no . . H(16) N(1) 3.3490 no . . H(16) C(19) 3.3488 no . . H(16) C(24) 3.3711 no . . H(16) H(2) 2.8476 no . . H(16) H(3) 3.4138 no . . H(16) H(15) 3.1241 no . 2_657 H(16) H(31) 3.2884 no . . H(17) S(9) 3.1870 no . 1_556 H(17) S(10) 3.2071 no . 1_556 H(17) C(6) 3.2591 no . 1_556 H(18) S(9) 3.2131 no . 1_556 H(18) C(4) 3.3624 no . 1_556 H(18) C(5) 3.3996 no . 1_556 H(18) C(6) 3.1691 no . 1_556 H(18) C(9) 3.5805 no . 2_667 H(18) H(2) 3.4143 no . . H(18) H(9) 2.6547 no . 2_667 H(19) Ni(1) 3.5255 no . 1_556 H(19) S(3) 2.9252 no . 2_757 H(19) S(6) 3.3929 no . 1_556 H(19) S(9) 3.5525 no . 1_556 H(19) S(10) 2.9695 no . 1_556 H(19) C(4) 2.9336 no . 1_556 H(19) C(6) 2.7149 no . 1_556 H(20) S(3) 3.0065 no . 2_757 H(20) S(8) 3.1113 no . 2_667 H(20) H(22) 3.3195 no . 2_768 H(20) H(23) 3.5222 no . 2_768 H(21) S(2) 3.4409 no . 1_566 H(21) S(7) 3.1408 no . 2_667 H(21) S(8) 3.4044 no . 2_667 H(21) C(5) 3.5858 no . 2_667 H(21) C(9) 3.4617 no . 2_667 H(21) C(10) 3.3207 no . 2_667 H(21) H(2) 3.3144 no . . H(21) H(9) 2.7853 no . 2_667 H(21) H(10) 3.3521 no . 2_667 H(21) H(11) 2.7492 no . 2_667 H(22) S(2) 2.9624 no . 1_566 H(22) S(3) 3.0802 no . 1_566 H(22) C(2) 3.3580 no . 1_566 H(22) C(16) 3.2790 no . 2_768 H(22) H(20) 3.3195 no . 2_768 H(22) H(22) 2.9903 no . 2_768 H(22) H(23) 2.7880 no . 2_768 H(23) S(3) 3.0063 no . 2_757 H(23) S(8) 3.1491 no . 1_656 H(23) C(16) 3.4876 no . 2_768 H(23) C(24) 3.2989 no . . H(23) H(2) 3.2906 no . . H(23) H(20) 3.5222 no . 2_768 H(23) H(22) 2.7880 no . 2_768 H(23) H(23) 3.4300 no . 2_768 H(23) H(31) 2.3911 no . . H(24) S(8) 2.9821 no . 1_656 H(24) N(1) 3.5831 no . . H(24) C(8) 3.2308 no . 2_767 H(24) C(24) 3.3020 no . . H(24) H(1) 3.0676 no . . H(24) H(2) 3.5740 no . . H(24) H(4) 3.1183 no . 2_767 H(24) H(6) 2.9656 no . 2_767 H(24) H(7) 2.7673 no . 2_767 H(24) H(31) 2.9082 no . . H(25) S(2) 3.4631 no . 1_566 H(25) S(3) 3.4260 no . 1_566 H(25) S(5) 3.0392 no . 2_767 H(25) S(6) 3.1747 no . 2_767 H(25) H(7) 3.5812 no . 2_767 H(26) S(5) 3.0738 no . 2_767 H(26) C(11) 3.4124 no . 2_667 H(26) H(1) 3.3318 no . . H(26) H(11) 3.5973 no . 2_667 H(26) H(12) 3.0994 no . 2_667 H(26) H(13) 2.8006 no . 2_667 H(27) S(5) 2.9887 no . 2_767 H(27) C(8) 3.3564 no . 2_767 H(27) C(20) 3.2393 no . 2_767 H(27) C(21) 3.2749 no . 2_767 H(27) H(7) 2.4117 no . 2_767 H(27) H(28) 3.1495 no . 2_767 H(27) H(29) 3.1846 no . 2_767 H(28) S(10) 3.3820 no . 2_656 H(28) O(1) 3.3995 no . . H(28) O(2) 3.0715 no . . H(28) C(8) 3.5961 no . . H(28) C(9) 3.4881 no . . H(28) H(7) 2.9081 no . . H(28) H(8) 2.9046 no . . H(28) H(15) 3.4598 no . . H(28) H(27) 3.1495 no . 2_767 H(29) S(5) 2.9468 no . . H(29) S(9) 3.0449 no . 2_656 H(29) S(10) 3.1482 no . 2_656 H(29) C(6) 3.4867 no . 2_656 H(29) H(27) 3.1846 no . 2_767 H(30) S(4) 3.1136 no . 2_757 H(30) S(8) 3.4058 no . 1_656 H(30) S(9) 3.2883 no . 1_656 H(30) C(2) 3.5619 no . 2_757 H(31) S(3) 3.0924 no . 2_757 H(31) S(8) 3.4773 no . 1_656 H(31) O(4) 2.7082 no . . H(31) O(5) 3.0823 no . . H(31) C(15) 3.4017 no . . H(31) C(16) 3.0053 no . . H(31) C(17) 3.4766 no . . H(31) H(16) 3.2884 no . . H(31) H(23) 2.3911 no . . H(31) H(24) 2.9082 no . . #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N(1) H(1) O(1) . . . 2.977(4) 0.910 2.534 110.4 no N(1) H(1) O(5) . . . 2.987(2) 0.910 2.581 107.8 no N(1) H(1) O(6) . . . 2.858(3) 0.910 1.964 167.0 no N(1) H(2) O(3) . . . 2.976(3) 0.910 2.554 108.9 no N(1) H(2) O(4) . . . 2.838(4) 0.910 1.935 171.6 no N(1) H(2) O(5) . . . 2.987(2) 0.910 2.600 106.3 no N(1) H(3) O(1) . . . 2.977(4) 0.910 2.599 105.7 no N(1) H(3) O(2) . . . 2.880(3) 0.910 1.971 176.4 no #============================================================================== data_TA _database_code_depnum_ccdc_archive 'CCDC 876552' #TrackingRef '- 2 100K.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C32 H43 N2 Ni O6 S10' _chemical_formula_moiety 'C32 H43 N2 Ni O6 S10' _chemical_formula_weight 931.00 _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 11.4101(5) _cell_length_b 13.2811(5) _cell_length_c 14.8208(6) _cell_angle_alpha 75.0247(13) _cell_angle_beta 84.8429(15) _cell_angle_gamma 72.0153(16) _cell_volume 2063.49(15) _cell_formula_units_Z 2 _cell_measurement_reflns_used 17382 _cell_measurement_theta_min 3.01 _cell_measurement_theta_max 27.45 _cell_measurement_temperature 100 #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour black _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.498 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 970.00 _exptl_absorpt_coefficient_mu 1.019 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)' _exptl_absorpt_correction_T_min 0.573 _exptl_absorpt_correction_T_max 0.903 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 100 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 20328 _diffrn_reflns_av_R_equivalents 0.0269 _diffrn_reflns_theta_max 27.45 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measured_fraction_theta_full 0.990 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. 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 9326 _reflns_number_gt 7985 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.1193 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 9326 _refine_ls_number_parameters 463 _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0535P)^2^+3.1417P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 0.800 _refine_diff_density_min -0.620 _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 0.0033 0.0016 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.3393 1.1124 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; S S 0.1246 0.1234 ; 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 0.0000 0.5000 0.5000 0.02269(12) Uani 1.0 0.5 d . . . Ni(2) Ni 0.5000 0.5000 0.5000 0.02582(12) Uani 1.0 0.5 d . . . S(1) S -0.02437(6) 0.45738(6) 0.37252(5) 0.02592(15) Uani 1.0 2 d . . . S(2) S -0.17860(7) 0.59259(6) 0.20194(5) 0.02916(16) Uani 1.0 2 d . . . S(3) S -0.35130(7) 0.79342(6) 0.09076(6) 0.03141(17) Uani 1.0 2 d . . . S(4) S -0.24765(7) 0.78741(6) 0.27119(5) 0.02817(16) Uani 1.0 2 d . . . S(5) S -0.10077(7) 0.66947(6) 0.44941(5) 0.02775(16) Uani 1.0 2 d . . . S(6) S 0.30381(7) 0.56048(6) 0.47498(5) 0.03132(17) Uani 1.0 2 d . . . S(7) S 0.15113(7) 0.76358(7) 0.33972(6) 0.03506(18) Uani 1.0 2 d . . . S(8) S 0.11886(9) 0.97008(7) 0.19318(6) 0.0418(2) Uani 1.0 2 d . . . S(9) S 0.36647(8) 0.83234(6) 0.26912(6) 0.03359(17) Uani 1.0 2 d . . . S(10) S 0.53848(7) 0.63524(6) 0.39721(5) 0.02939(16) Uani 1.0 2 d . . . O(1) O 0.39347(16) 0.34386(15) 0.31060(13) 0.0226(4) Uani 1.0 2 d . . . O(2) O 0.46621(16) 0.49446(15) 0.15753(13) 0.0209(4) Uani 1.0 2 d . . . O(3) O 0.72064(17) 0.42133(16) 0.10742(13) 0.0246(4) Uani 1.0 2 d . . . O(4) O 0.76462(17) 0.23061(16) 0.04383(13) 0.0246(4) Uani 1.0 2 d . . . O(5) O 0.57431(18) 0.13621(16) 0.09665(14) 0.0278(5) Uani 1.0 2 d . . . O(6) O 0.40315(17) 0.16247(16) 0.24713(13) 0.0245(4) Uani 1.0 2 d . . . N(1) N 0.61245(18) 0.26031(18) 0.21676(15) 0.0185(5) Uani 1.0 2 d . . . N(2) N 0.9833(2) 0.05155(18) 0.48876(15) 0.0202(5) Uani 1.0 2 d . . . C(1) C -0.1183(3) 0.5795(3) 0.3091(2) 0.0263(6) Uani 1.0 2 d . . . C(2) C -0.2641(3) 0.7295(2) 0.1824(2) 0.0243(6) Uani 1.0 2 d . . . C(3) C -0.1524(3) 0.6720(3) 0.34339(19) 0.0235(6) Uani 1.0 2 d . . . C(4) C 0.2919(3) 0.6792(3) 0.3902(2) 0.0281(6) Uani 1.0 2 d . . . C(5) C 0.2077(3) 0.8609(3) 0.2635(3) 0.0343(7) Uani 1.0 2 d . . . C(6) C 0.3937(3) 0.7110(3) 0.3574(2) 0.0279(6) Uani 1.0 2 d . . . C(7) C 0.7083(3) 0.2036(2) 0.28785(17) 0.0185(5) Uani 1.0 2 d . . . C(8) C 0.7433(3) 0.2631(3) 0.33828(19) 0.0240(6) Uani 1.0 2 d . . . C(9) C 0.8356(3) 0.2099(3) 0.40420(19) 0.0231(6) Uani 1.0 2 d . . . C(10) C 0.8910(3) 0.0975(2) 0.41839(18) 0.0205(5) Uani 1.0 2 d . . . C(11) C 0.8553(3) 0.0386(2) 0.36693(19) 0.0237(6) Uani 1.0 2 d . . . C(12) C 0.7624(3) 0.0926(3) 0.30053(19) 0.0236(6) Uani 1.0 2 d . . . C(13) C 0.3119(3) 0.4474(2) 0.26455(18) 0.0214(5) Uani 1.0 2 d . . . C(14) C 0.3871(3) 0.5252(2) 0.23183(18) 0.0211(5) Uani 1.0 2 d . . . C(15) C 0.5410(3) 0.5652(3) 0.1250(3) 0.0308(7) Uani 1.0 2 d . . . C(16) C 0.6384(3) 0.5223(3) 0.0583(2) 0.0267(6) Uani 1.0 2 d . . . C(17) C 0.8284(3) 0.3816(3) 0.0539(2) 0.0255(6) Uani 1.0 2 d . . . C(18) C 0.9321(3) 0.3095(3) 0.1208(3) 0.0356(7) Uani 1.0 2 d . . . C(19) C 1.0487(3) 0.2672(4) 0.0643(3) 0.0450(9) Uani 1.0 2 d . . . C(20) C 1.0242(3) 0.2104(3) -0.0049(3) 0.0396(8) Uani 1.0 2 d . . . C(21) C 0.9185(3) 0.2856(3) -0.0713(3) 0.0405(8) Uani 1.0 2 d . . . C(22) C 0.8025(3) 0.3210(3) -0.0130(2) 0.0308(7) Uani 1.0 2 d . . . C(23) C 0.7403(3) 0.1646(3) -0.0090(2) 0.0331(7) Uani 1.0 2 d . . . C(24) C 0.6855(3) 0.0832(3) 0.0530(2) 0.0280(6) Uani 1.0 2 d . . . C(25) C 0.4982(3) 0.0672(3) 0.1313(2) 0.0248(6) Uani 1.0 2 d . . . C(26) C 0.3788(3) 0.1335(3) 0.1655(2) 0.0251(6) Uani 1.0 2 d . . . C(27) C 0.2930(3) 0.2125(3) 0.2927(2) 0.0265(6) Uani 1.0 2 d . . . C(28) C 0.2282(3) 0.1291(3) 0.3478(3) 0.0361(7) Uani 1.0 2 d . . . C(29) C 0.3149(4) 0.0438(3) 0.4228(3) 0.0378(8) Uani 1.0 2 d . . . C(30) C 0.3531(4) 0.0987(3) 0.4900(3) 0.0364(8) Uani 1.0 2 d . . . C(31) C 0.4151(3) 0.1847(3) 0.4356(2) 0.0299(6) Uani 1.0 2 d . . . C(32) C 0.3304(3) 0.2666(3) 0.3596(2) 0.0274(6) Uani 1.0 2 d . . . H(1) H 0.5371 0.2619 0.2435 0.0222 Uiso 1.0 2 calc R . . H(2) H 0.6255 0.2243 0.1705 0.0222 Uiso 1.0 2 calc R . . H(3) H 0.6154 0.3298 0.1923 0.0222 Uiso 1.0 2 calc R . . H(4) H 0.7048 0.3394 0.3282 0.0288 Uiso 1.0 2 calc R . . H(5) H 0.8609 0.2498 0.4395 0.0277 Uiso 1.0 2 calc R . . H(6) H 0.8936 -0.0378 0.3766 0.0284 Uiso 1.0 2 calc R . . H(7) H 0.7369 0.0534 0.2647 0.0283 Uiso 1.0 2 calc R . . H(8) H 0.2463 0.4748 0.3083 0.0257 Uiso 1.0 2 calc R . . H(9) H 0.2727 0.4398 0.2107 0.0257 Uiso 1.0 2 calc R . . H(10) H 0.3319 0.6004 0.2101 0.0253 Uiso 1.0 2 calc R . . H(11) H 0.4366 0.5234 0.2840 0.0253 Uiso 1.0 2 calc R . . H(12) H 0.5804 0.5724 0.1788 0.0370 Uiso 1.0 2 calc R . . H(13) H 0.4885 0.6385 0.0935 0.0370 Uiso 1.0 2 calc R . . H(14) H 0.6001 0.5106 0.0060 0.0321 Uiso 1.0 2 calc R . . H(15) H 0.6844 0.5757 0.0321 0.0321 Uiso 1.0 2 calc R . . H(16) H 0.8540 0.4456 0.0161 0.0306 Uiso 1.0 2 calc R . . H(17) H 0.9074 0.2471 0.1611 0.0427 Uiso 1.0 2 calc R . . H(18) H 0.9491 0.3519 0.1613 0.0427 Uiso 1.0 2 calc R . . H(19) H 1.0788 0.3293 0.0303 0.0540 Uiso 1.0 2 calc R . . H(20) H 1.1140 0.2157 0.1076 0.0540 Uiso 1.0 2 calc R . . H(21) H 1.0023 0.1439 0.0293 0.0475 Uiso 1.0 2 calc R . . H(22) H 1.1000 0.1876 -0.0420 0.0475 Uiso 1.0 2 calc R . . H(23) H 0.9414 0.3506 -0.1082 0.0486 Uiso 1.0 2 calc R . . H(24) H 0.9031 0.2463 -0.1152 0.0486 Uiso 1.0 2 calc R . . H(25) H 0.7337 0.3707 -0.0553 0.0370 Uiso 1.0 2 calc R . . H(26) H 0.8178 0.1267 -0.0374 0.0398 Uiso 1.0 2 calc R . . H(27) H 0.6826 0.2107 -0.0599 0.0398 Uiso 1.0 2 calc R . . H(28) H 0.6671 0.0378 0.0159 0.0336 Uiso 1.0 2 calc R . . H(29) H 0.7455 0.0346 0.1016 0.0336 Uiso 1.0 2 calc R . . H(30) H 0.5399 0.0060 0.1831 0.0298 Uiso 1.0 2 calc R . . H(31) H 0.4824 0.0364 0.0811 0.0298 Uiso 1.0 2 calc R . . H(32) H 0.3427 0.2003 0.1163 0.0301 Uiso 1.0 2 calc R . . H(33) H 0.3194 0.0906 0.1808 0.0301 Uiso 1.0 2 calc R . . H(34) H 0.2353 0.2692 0.2452 0.0317 Uiso 1.0 2 calc R . . H(35) H 0.1521 0.1671 0.3777 0.0434 Uiso 1.0 2 calc R . . H(36) H 0.2049 0.0927 0.3048 0.0434 Uiso 1.0 2 calc R . . H(37) H 0.3892 0.0038 0.3925 0.0453 Uiso 1.0 2 calc R . . H(38) H 0.2729 -0.0095 0.4583 0.0453 Uiso 1.0 2 calc R . . H(39) H 0.4111 0.0427 0.5366 0.0437 Uiso 1.0 2 calc R . . H(40) H 0.2795 0.1341 0.5239 0.0437 Uiso 1.0 2 calc R . . H(41) H 0.4341 0.2230 0.4789 0.0359 Uiso 1.0 2 calc R . . H(42) H 0.4935 0.1482 0.4073 0.0359 Uiso 1.0 2 calc R . . H(43) H 0.2543 0.3064 0.3896 0.0329 Uiso 1.0 2 calc R . . 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) 0.0180(3) 0.0209(3) 0.0291(3) -0.00438(19) 0.00590(19) -0.0098(2) Ni(2) 0.0295(3) 0.0292(3) 0.0244(3) -0.0153(3) 0.0100(2) -0.0115(2) S(1) 0.0188(3) 0.0231(4) 0.0363(4) -0.0014(3) -0.0006(3) -0.0138(3) S(2) 0.0239(4) 0.0261(4) 0.0378(4) -0.0023(3) -0.0039(3) -0.0134(3) S(3) 0.0306(4) 0.0256(4) 0.0356(4) -0.0084(3) -0.0016(3) -0.0026(3) S(4) 0.0316(4) 0.0197(4) 0.0316(4) -0.0067(3) 0.0029(3) -0.0056(3) S(5) 0.0334(4) 0.0207(4) 0.0281(4) -0.0057(3) 0.0058(3) -0.0091(3) S(6) 0.0318(4) 0.0345(4) 0.0307(4) -0.0164(4) 0.0117(3) -0.0093(3) S(7) 0.0331(4) 0.0367(5) 0.0334(4) -0.0100(4) 0.0119(3) -0.0099(4) S(8) 0.0466(5) 0.0349(5) 0.0405(5) -0.0062(4) 0.0007(4) -0.0108(4) S(9) 0.0378(4) 0.0289(4) 0.0359(4) -0.0138(4) 0.0076(4) -0.0090(3) S(10) 0.0342(4) 0.0316(4) 0.0279(4) -0.0184(3) 0.0076(3) -0.0090(3) O(1) 0.0166(9) 0.0205(9) 0.0250(10) 0.0005(8) 0.0026(7) -0.0040(8) O(2) 0.0182(9) 0.0213(9) 0.0229(9) -0.0058(8) -0.0003(7) -0.0048(8) O(3) 0.0183(9) 0.0237(10) 0.0277(10) -0.0028(8) -0.0019(8) -0.0028(8) O(4) 0.0211(9) 0.0257(10) 0.0243(10) -0.0053(8) 0.0040(8) -0.0048(8) O(5) 0.0279(10) 0.0286(11) 0.0314(11) -0.0129(9) 0.0072(9) -0.0119(9) O(6) 0.0221(9) 0.0307(11) 0.0235(10) -0.0097(8) 0.0037(8) -0.0104(8) N(1) 0.0117(9) 0.0226(11) 0.0192(10) -0.0034(8) -0.0010(8) -0.0034(9) N(2) 0.0178(10) 0.0194(10) 0.0185(10) 0.0006(9) -0.0046(8) -0.0022(9) C(1) 0.0201(13) 0.0280(14) 0.0306(15) -0.0042(11) 0.0007(11) -0.0104(12) C(2) 0.0179(12) 0.0178(12) 0.0365(15) -0.0041(10) 0.0049(11) -0.0086(11) C(3) 0.0210(13) 0.0223(13) 0.0281(14) -0.0065(11) 0.0061(11) -0.0099(11) C(4) 0.0309(15) 0.0265(14) 0.0256(14) -0.0099(12) 0.0102(12) -0.0062(12) C(5) 0.0357(17) 0.0368(17) 0.0295(15) -0.0081(14) 0.0028(13) -0.0107(14) C(6) 0.0367(16) 0.0275(15) 0.0241(14) -0.0145(13) 0.0081(12) -0.0111(12) C(7) 0.0140(11) 0.0205(12) 0.0191(12) -0.0025(10) -0.0005(9) -0.0043(10) C(8) 0.0227(13) 0.0209(13) 0.0252(13) -0.0001(11) -0.0049(11) -0.0063(11) C(9) 0.0241(13) 0.0225(13) 0.0230(13) -0.0072(11) -0.0070(11) -0.0035(11) C(10) 0.0136(11) 0.0220(13) 0.0209(12) -0.0004(10) -0.0015(9) -0.0020(10) C(11) 0.0250(13) 0.0159(12) 0.0261(13) -0.0010(11) -0.0032(11) -0.0032(11) C(12) 0.0213(13) 0.0227(13) 0.0268(14) -0.0039(11) -0.0045(11) -0.0078(11) C(13) 0.0181(12) 0.0202(13) 0.0217(13) -0.0011(10) -0.0016(10) -0.0029(10) C(14) 0.0222(13) 0.0141(12) 0.0235(13) -0.0024(10) -0.0027(10) -0.0014(10) C(15) 0.0207(13) 0.0224(14) 0.0446(18) -0.0042(11) -0.0028(12) -0.0017(13) C(16) 0.0233(13) 0.0214(13) 0.0287(14) -0.0050(11) -0.0032(11) 0.0046(11) C(17) 0.0171(12) 0.0265(14) 0.0306(14) -0.0067(11) -0.0021(11) -0.0020(12) C(18) 0.0213(14) 0.0404(18) 0.0430(18) -0.0071(13) -0.0025(13) -0.0085(15) C(19) 0.0167(14) 0.052(3) 0.060(3) -0.0051(14) 0.0022(14) -0.0108(18) C(20) 0.0306(16) 0.0378(18) 0.0458(19) -0.0072(14) 0.0013(14) -0.0064(15) C(21) 0.0387(18) 0.046(2) 0.0365(18) -0.0177(16) 0.0099(14) -0.0061(15) C(22) 0.0257(14) 0.0392(17) 0.0238(14) -0.0084(13) 0.0024(11) -0.0037(13) C(23) 0.0328(16) 0.0388(17) 0.0278(15) -0.0088(14) 0.0054(12) -0.0123(13) C(24) 0.0277(14) 0.0243(14) 0.0326(15) -0.0047(12) 0.0061(12) -0.0136(12) C(25) 0.0212(13) 0.0268(14) 0.0296(14) -0.0079(11) 0.0058(11) -0.0133(12) C(26) 0.0244(13) 0.0254(14) 0.0283(14) -0.0099(11) 0.0016(11) -0.0092(12) C(27) 0.0161(12) 0.0294(15) 0.0288(14) -0.0046(11) 0.0041(11) -0.0024(12) C(28) 0.0317(16) 0.0373(17) 0.0430(18) -0.0167(14) 0.0127(14) -0.0125(15) C(29) 0.0455(19) 0.0304(16) 0.0398(18) -0.0152(15) 0.0236(15) -0.0159(14) C(30) 0.0496(19) 0.0240(15) 0.0291(16) -0.0074(14) 0.0161(14) -0.0050(12) C(31) 0.0358(16) 0.0265(15) 0.0238(14) -0.0032(13) -0.0012(12) -0.0068(12) C(32) 0.0277(14) 0.0262(14) 0.0259(14) -0.0057(12) 0.0123(11) -0.0091(12) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR2002 (Burla, et al., 2003)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # 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) 2.1706(9) yes . . Ni(1) S(1) 2.1706(9) yes . 2_566 Ni(1) S(5) 2.1529(7) yes . . Ni(1) S(5) 2.1529(7) yes . 2_566 Ni(2) S(6) 2.1630(8) yes . . Ni(2) S(6) 2.1630(8) yes . 2_666 Ni(2) S(10) 2.1662(8) yes . . Ni(2) S(10) 2.1662(8) yes . 2_666 S(1) C(1) 1.727(3) yes . . S(2) C(1) 1.734(4) yes . . S(2) C(2) 1.740(3) yes . . S(3) C(2) 1.637(3) yes . . S(4) C(2) 1.736(4) yes . . S(4) C(3) 1.734(3) yes . . S(5) C(3) 1.716(4) yes . . S(6) C(4) 1.720(3) yes . . S(7) C(4) 1.751(3) yes . . S(7) C(5) 1.730(4) yes . . S(8) C(5) 1.649(3) yes . . S(9) C(5) 1.738(4) yes . . S(9) C(6) 1.754(3) yes . . S(10) C(6) 1.712(3) yes . . O(1) C(13) 1.435(3) yes . . O(1) C(32) 1.441(4) yes . . O(2) C(14) 1.421(4) yes . . O(2) C(15) 1.424(4) yes . . O(3) C(16) 1.432(3) yes . . O(3) C(17) 1.435(4) yes . . O(4) C(22) 1.438(4) yes . . O(4) C(23) 1.415(5) yes . . O(5) C(24) 1.435(4) yes . . O(5) C(25) 1.424(4) yes . . O(6) C(26) 1.434(4) yes . . O(6) C(27) 1.428(4) yes . . N(1) C(7) 1.470(3) yes . . N(2) N(2) 1.263(4) yes . 2_756 N(2) C(10) 1.429(4) yes . . C(1) C(3) 1.383(5) yes . . C(4) C(6) 1.364(5) yes . . C(7) C(8) 1.376(5) yes . . C(7) C(12) 1.380(4) yes . . C(8) C(9) 1.390(4) yes . . C(9) C(10) 1.397(4) yes . . C(10) C(11) 1.385(5) yes . . C(11) C(12) 1.400(4) yes . . C(13) C(14) 1.501(5) yes . . C(15) C(16) 1.497(5) yes . . C(17) C(18) 1.523(4) yes . . C(17) C(22) 1.527(6) yes . . C(18) C(19) 1.539(5) yes . . C(19) C(20) 1.510(7) yes . . C(20) C(21) 1.543(5) yes . . C(21) C(22) 1.531(5) yes . . C(23) C(24) 1.485(5) yes . . C(25) C(26) 1.501(4) yes . . C(27) C(28) 1.539(5) yes . . C(27) C(32) 1.521(5) yes . . C(28) C(29) 1.533(5) yes . . C(29) C(30) 1.537(6) yes . . C(30) C(31) 1.542(5) yes . . C(31) C(32) 1.516(4) yes . . N(1) H(1) 0.910 no . . N(1) H(2) 0.910 no . . N(1) H(3) 0.910 no . . C(8) H(4) 0.950 no . . C(9) H(5) 0.950 no . . C(11) H(6) 0.950 no . . C(12) H(7) 0.950 no . . C(13) H(8) 0.990 no . . C(13) H(9) 0.990 no . . C(14) H(10) 0.990 no . . C(14) H(11) 0.990 no . . C(15) H(12) 0.990 no . . C(15) H(13) 0.990 no . . C(16) H(14) 0.990 no . . C(16) H(15) 0.990 no . . C(17) H(16) 1.000 no . . C(18) H(17) 0.990 no . . C(18) H(18) 0.990 no . . C(19) H(19) 0.990 no . . C(19) H(20) 0.990 no . . C(20) H(21) 0.990 no . . C(20) H(22) 0.990 no . . C(21) H(23) 0.990 no . . C(21) H(24) 0.990 no . . C(22) H(25) 1.000 no . . C(23) H(26) 0.990 no . . C(23) H(27) 0.990 no . . C(24) H(28) 0.990 no . . C(24) H(29) 0.990 no . . C(25) H(30) 0.990 no . . C(25) H(31) 0.990 no . . C(26) H(32) 0.990 no . . C(26) H(33) 0.990 no . . C(27) H(34) 1.000 no . . C(28) H(35) 0.990 no . . C(28) H(36) 0.990 no . . C(29) H(37) 0.990 no . . C(29) H(38) 0.990 no . . C(30) H(39) 0.990 no . . C(30) H(40) 0.990 no . . C(31) H(41) 0.990 no . . C(31) H(42) 0.990 no . . C(32) H(43) 1.000 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(1) 180.00(4) yes . . 2_566 S(1) Ni(1) S(5) 93.74(3) yes . . . S(1) Ni(1) S(5) 86.26(3) yes . . 2_566 S(1) Ni(1) S(5) 86.26(3) yes 2_566 . . S(1) Ni(1) S(5) 93.74(3) yes 2_566 . 2_566 S(5) Ni(1) S(5) 180.00(5) yes . . 2_566 S(6) Ni(2) S(6) 180.00(5) yes . . 2_666 S(6) Ni(2) S(10) 93.72(3) yes . . . S(6) Ni(2) S(10) 86.28(3) yes . . 2_666 S(6) Ni(2) S(10) 86.28(3) yes 2_666 . . S(6) Ni(2) S(10) 93.72(3) yes 2_666 . 2_666 S(10) Ni(2) S(10) 180.00(5) yes . . 2_666 Ni(1) S(1) C(1) 101.63(12) yes . . . C(1) S(2) C(2) 97.75(16) yes . . . C(2) S(4) C(3) 98.43(14) yes . . . Ni(1) S(5) C(3) 102.38(10) yes . . . Ni(2) S(6) C(4) 101.77(11) yes . . . C(4) S(7) C(5) 97.25(15) yes . . . C(5) S(9) C(6) 97.51(16) yes . . . Ni(2) S(10) C(6) 101.44(11) yes . . . C(13) O(1) C(32) 113.5(2) yes . . . C(14) O(2) C(15) 111.2(3) yes . . . C(16) O(3) C(17) 113.23(19) yes . . . C(22) O(4) C(23) 113.0(3) yes . . . C(24) O(5) C(25) 112.7(3) yes . . . C(26) O(6) C(27) 112.6(3) yes . . . N(2) N(2) C(10) 113.2(3) yes 2_756 . . S(1) C(1) S(2) 122.6(2) yes . . . S(1) C(1) C(3) 121.0(3) yes . . . S(2) C(1) C(3) 116.36(19) yes . . . S(2) C(2) S(3) 122.6(2) yes . . . S(2) C(2) S(4) 112.35(16) yes . . . S(3) C(2) S(4) 125.02(16) yes . . . S(4) C(3) S(5) 123.95(19) yes . . . S(4) C(3) C(1) 115.0(3) yes . . . S(5) C(3) C(1) 120.99(19) yes . . . S(6) C(4) S(7) 122.5(2) yes . . . S(6) C(4) C(6) 121.0(2) yes . . . S(7) C(4) C(6) 116.5(2) yes . . . S(7) C(5) S(8) 123.0(2) yes . . . S(7) C(5) S(9) 113.36(16) yes . . . S(8) C(5) S(9) 123.6(3) yes . . . S(9) C(6) S(10) 122.5(2) yes . . . S(9) C(6) C(4) 115.4(2) yes . . . S(10) C(6) C(4) 122.1(2) yes . . . N(1) C(7) C(8) 119.1(3) yes . . . N(1) C(7) C(12) 118.9(3) yes . . . C(8) C(7) C(12) 122.0(3) yes . . . C(7) C(8) C(9) 119.1(3) yes . . . C(8) C(9) C(10) 119.7(3) yes . . . N(2) C(10) C(9) 114.7(3) yes . . . N(2) C(10) C(11) 124.7(3) yes . . . C(9) C(10) C(11) 120.6(3) yes . . . C(10) C(11) C(12) 119.4(3) yes . . . C(7) C(12) C(11) 119.1(3) yes . . . O(1) C(13) C(14) 107.7(2) yes . . . O(2) C(14) C(13) 109.2(3) yes . . . O(2) C(15) C(16) 111.2(3) yes . . . O(3) C(16) C(15) 108.6(3) yes . . . O(3) C(17) C(18) 108.8(3) yes . . . O(3) C(17) C(22) 111.5(3) yes . . . C(18) C(17) C(22) 111.7(3) yes . . . C(17) C(18) C(19) 109.3(3) yes . . . C(18) C(19) C(20) 111.7(3) yes . . . C(19) C(20) C(21) 111.4(3) yes . . . C(20) C(21) C(22) 108.7(3) yes . . . O(4) C(22) C(17) 106.5(3) yes . . . O(4) C(22) C(21) 113.2(3) yes . . . C(17) C(22) C(21) 109.0(3) yes . . . O(4) C(23) C(24) 109.3(3) yes . . . O(5) C(24) C(23) 110.9(3) yes . . . O(5) C(25) C(26) 108.5(3) yes . . . O(6) C(26) C(25) 108.3(3) yes . . . O(6) C(27) C(28) 112.3(3) yes . . . O(6) C(27) C(32) 106.8(3) yes . . . C(28) C(27) C(32) 109.4(3) yes . . . C(27) C(28) C(29) 109.6(3) yes . . . C(28) C(29) C(30) 110.7(3) yes . . . C(29) C(30) C(31) 110.3(3) yes . . . C(30) C(31) C(32) 110.1(3) yes . . . O(1) C(32) C(27) 111.0(3) yes . . . O(1) C(32) C(31) 107.6(3) yes . . . C(27) C(32) C(31) 112.4(3) yes . . . C(7) N(1) H(1) 109.476 no . . . C(7) N(1) H(2) 109.474 no . . . C(7) N(1) H(3) 109.470 no . . . H(1) N(1) H(2) 109.465 no . . . H(1) N(1) H(3) 109.472 no . . . H(2) N(1) H(3) 109.470 no . . . C(7) C(8) H(4) 120.436 no . . . C(9) C(8) H(4) 120.434 no . . . C(8) C(9) H(5) 120.131 no . . . C(10) C(9) H(5) 120.133 no . . . C(10) C(11) H(6) 120.277 no . . . C(12) C(11) H(6) 120.279 no . . . C(7) C(12) H(7) 120.455 no . . . C(11) C(12) H(7) 120.452 no . . . O(1) C(13) H(8) 110.170 no . . . O(1) C(13) H(9) 110.170 no . . . C(14) C(13) H(8) 110.173 no . . . C(14) C(13) H(9) 110.177 no . . . H(8) C(13) H(9) 108.471 no . . . O(2) C(14) H(10) 109.851 no . . . O(2) C(14) H(11) 109.851 no . . . C(13) C(14) H(10) 109.851 no . . . C(13) C(14) H(11) 109.848 no . . . H(10) C(14) H(11) 108.275 no . . . O(2) C(15) H(12) 109.388 no . . . O(2) C(15) H(13) 109.392 no . . . C(16) C(15) H(12) 109.389 no . . . C(16) C(15) H(13) 109.387 no . . . H(12) C(15) H(13) 108.010 no . . . O(3) C(16) H(14) 109.959 no . . . O(3) C(16) H(15) 109.963 no . . . C(15) C(16) H(14) 109.964 no . . . C(15) C(16) H(15) 109.958 no . . . H(14) C(16) H(15) 108.348 no . . . O(3) C(17) H(16) 108.248 no . . . C(18) C(17) H(16) 108.248 no . . . C(22) C(17) H(16) 108.251 no . . . C(17) C(18) H(17) 109.809 no . . . C(17) C(18) H(18) 109.806 no . . . C(19) C(18) H(17) 109.807 no . . . C(19) C(18) H(18) 109.807 no . . . H(17) C(18) H(18) 108.255 no . . . C(18) C(19) H(19) 109.277 no . . . C(18) C(19) H(20) 109.276 no . . . C(20) C(19) H(19) 109.276 no . . . C(20) C(19) H(20) 109.277 no . . . H(19) C(19) H(20) 107.945 no . . . C(19) C(20) H(21) 109.354 no . . . C(19) C(20) H(22) 109.352 no . . . C(21) C(20) H(21) 109.359 no . . . C(21) C(20) H(22) 109.357 no . . . H(21) C(20) H(22) 107.992 no . . . C(20) C(21) H(23) 109.947 no . . . C(20) C(21) H(24) 109.950 no . . . C(22) C(21) H(23) 109.949 no . . . C(22) C(21) H(24) 109.944 no . . . H(23) C(21) H(24) 108.337 no . . . O(4) C(22) H(25) 109.341 no . . . C(17) C(22) H(25) 109.343 no . . . C(21) C(22) H(25) 109.345 no . . . O(4) C(23) H(26) 109.804 no . . . O(4) C(23) H(27) 109.807 no . . . C(24) C(23) H(26) 109.810 no . . . C(24) C(23) H(27) 109.806 no . . . H(26) C(23) H(27) 108.251 no . . . O(5) C(24) H(28) 109.465 no . . . O(5) C(24) H(29) 109.467 no . . . C(23) C(24) H(28) 109.465 no . . . C(23) C(24) H(29) 109.467 no . . . H(28) C(24) H(29) 108.050 no . . . O(5) C(25) H(30) 109.985 no . . . O(5) C(25) H(31) 109.991 no . . . C(26) C(25) H(30) 109.990 no . . . C(26) C(25) H(31) 109.990 no . . . H(30) C(25) H(31) 108.365 no . . . O(6) C(26) H(32) 110.025 no . . . O(6) C(26) H(33) 110.034 no . . . C(25) C(26) H(32) 110.034 no . . . C(25) C(26) H(33) 110.029 no . . . H(32) C(26) H(33) 108.388 no . . . O(6) C(27) H(34) 109.430 no . . . C(28) C(27) H(34) 109.424 no . . . C(32) C(27) H(34) 109.430 no . . . C(27) C(28) H(35) 109.741 no . . . C(27) C(28) H(36) 109.746 no . . . C(29) C(28) H(35) 109.740 no . . . C(29) C(28) H(36) 109.744 no . . . H(35) C(28) H(36) 108.218 no . . . C(28) C(29) H(37) 109.506 no . . . C(28) C(29) H(38) 109.505 no . . . C(30) C(29) H(37) 109.510 no . . . C(30) C(29) H(38) 109.508 no . . . H(37) C(29) H(38) 108.076 no . . . C(29) C(30) H(39) 109.584 no . . . C(29) C(30) H(40) 109.581 no . . . C(31) C(30) H(39) 109.585 no . . . C(31) C(30) H(40) 109.589 no . . . H(39) C(30) H(40) 108.124 no . . . C(30) C(31) H(41) 109.640 no . . . C(30) C(31) H(42) 109.635 no . . . C(32) C(31) H(41) 109.635 no . . . C(32) C(31) H(42) 109.634 no . . . H(41) C(31) H(42) 108.155 no . . . O(1) C(32) H(43) 108.584 no . . . C(27) C(32) H(43) 108.585 no . . . C(31) C(32) H(43) 108.588 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) 4.61(4) no . . . . S(5) Ni(1) S(1) C(1) -4.18(4) no . . . . S(1) Ni(1) S(5) C(3) 175.39(4) no . . 2_566 2_566 S(5) Ni(1) S(1) C(1) 175.82(4) no 2_566 . . . S(1) Ni(1) S(5) C(3) -175.39(4) no 2_566 . . . S(5) Ni(1) S(1) C(1) -175.82(4) no . . 2_566 2_566 S(1) Ni(1) S(5) C(3) -4.61(4) no 2_566 . 2_566 2_566 S(5) Ni(1) S(1) C(1) 4.18(4) no 2_566 . 2_566 2_566 S(6) Ni(2) S(10) C(6) 0.64(5) no . . . . S(10) Ni(2) S(6) C(4) -0.42(5) no . . . . S(6) Ni(2) S(10) C(6) 179.36(5) no . . 2_666 2_666 S(10) Ni(2) S(6) C(4) 179.58(5) no 2_666 . . . S(6) Ni(2) S(10) C(6) -179.36(5) no 2_666 . . . S(10) Ni(2) S(6) C(4) -179.58(5) no . . 2_666 2_666 S(6) Ni(2) S(10) C(6) -0.64(5) no 2_666 . 2_666 2_666 S(10) Ni(2) S(6) C(4) 0.42(5) no 2_666 . 2_666 2_666 Ni(1) S(1) C(1) S(2) -175.19(16) no . . . . Ni(1) S(1) C(1) C(3) 2.8(3) no . . . . C(1) S(2) C(2) S(3) -177.3(2) no . . . . C(1) S(2) C(2) S(4) 1.61(19) no . . . . C(2) S(2) C(1) S(1) 178.0(2) no . . . . C(2) S(2) C(1) C(3) -0.0(3) no . . . . C(2) S(4) C(3) S(5) -178.34(19) no . . . . C(2) S(4) C(3) C(1) 2.4(3) no . . . . C(3) S(4) C(2) S(2) -2.31(19) no . . . . C(3) S(4) C(2) S(3) 176.6(2) no . . . . Ni(1) S(5) C(3) S(4) 176.49(16) no . . . . Ni(1) S(5) C(3) C(1) -4.3(3) no . . . . Ni(2) S(6) C(4) S(7) 178.57(18) no . . . . Ni(2) S(6) C(4) C(6) 0.0(3) no . . . . C(4) S(7) C(5) S(8) -178.6(3) no . . . . C(4) S(7) C(5) S(9) 1.1(3) no . . . . C(5) S(7) C(4) S(6) -179.2(3) no . . . . C(5) S(7) C(4) C(6) -0.6(3) no . . . . C(5) S(9) C(6) S(10) 178.7(3) no . . . . C(5) S(9) C(6) C(4) 0.7(3) no . . . . C(6) S(9) C(5) S(7) -1.1(3) no . . . . C(6) S(9) C(5) S(8) 178.6(3) no . . . . Ni(2) S(10) C(6) S(9) -178.67(19) no . . . . Ni(2) S(10) C(6) C(4) -0.8(3) no . . . . C(13) O(1) C(32) C(27) 80.6(3) no . . . . C(13) O(1) C(32) C(31) -156.1(2) no . . . . C(32) O(1) C(13) C(14) 169.9(2) no . . . . C(14) O(2) C(15) C(16) 170.52(18) no . . . . C(15) O(2) C(14) C(13) -179.11(17) no . . . . C(16) O(3) C(17) C(18) 154.3(3) no . . . . C(16) O(3) C(17) C(22) -82.1(3) no . . . . C(17) O(3) C(16) C(15) -170.9(3) no . . . . C(22) O(4) C(23) C(24) -172.17(18) no . . . . C(23) O(4) C(22) C(17) -178.44(18) no . . . . C(23) O(4) C(22) C(21) -58.6(3) no . . . . C(24) O(5) C(25) C(26) -173.6(2) no . . . . C(25) O(5) C(24) C(23) 160.8(3) no . . . . C(26) O(6) C(27) C(28) 75.5(3) no . . . . C(26) O(6) C(27) C(32) -164.55(18) no . . . . C(27) O(6) C(26) C(25) -171.62(19) no . . . . N(2) N(2) C(10) C(9) 168.63(19) no 2_756 . . . N(2) N(2) C(10) C(11) -10.9(4) no 2_756 . . . C(10) N(2) N(2) C(10) 180(0) no . . 2_756 2_756 S(1) C(1) C(3) S(4) -179.63(17) no . . . . S(1) C(1) C(3) S(5) 1.0(4) no . . . . S(2) C(1) C(3) S(4) -1.6(4) no . . . . S(2) C(1) C(3) S(5) 179.11(16) no . . . . S(6) C(4) C(6) S(9) 178.56(19) no . . . . S(6) C(4) C(6) S(10) 0.6(5) no . . . . S(7) C(4) C(6) S(9) -0.1(4) no . . . . S(7) C(4) C(6) S(10) -178.05(19) no . . . . N(1) C(7) C(8) C(9) -178.8(2) no . . . . N(1) C(7) C(12) C(11) 178.82(19) no . . . . C(8) C(7) C(12) C(11) 0.2(4) no . . . . C(12) C(7) C(8) C(9) -0.2(4) no . . . . C(7) C(8) C(9) C(10) -0.1(4) no . . . . C(8) C(9) C(10) N(2) -179.2(3) no . . . . C(8) C(9) C(10) C(11) 0.4(4) no . . . . N(2) C(10) C(11) C(12) 179.2(2) no . . . . C(9) C(10) C(11) C(12) -0.3(4) no . . . . C(10) C(11) C(12) C(7) 0.0(4) no . . . . O(1) C(13) C(14) O(2) 69.8(3) no . . . . O(2) C(15) C(16) O(3) -64.7(3) no . . . . O(3) C(17) C(18) C(19) -179.4(3) no . . . . O(3) C(17) C(22) O(4) -60.4(3) no . . . . O(3) C(17) C(22) C(21) 177.20(17) no . . . . C(18) C(17) C(22) O(4) 61.6(3) no . . . . C(18) C(17) C(22) C(21) -60.8(3) no . . . . C(22) C(17) C(18) C(19) 57.1(4) no . . . . C(17) C(18) C(19) C(20) -54.5(4) no . . . . C(18) C(19) C(20) C(21) 56.3(4) no . . . . C(19) C(20) C(21) C(22) -58.5(4) no . . . . C(20) C(21) C(22) O(4) -58.7(4) no . . . . C(20) C(21) C(22) C(17) 59.7(4) no . . . . O(4) C(23) C(24) O(5) 58.2(3) no . . . . O(5) C(25) C(26) O(6) -68.4(3) no . . . . O(6) C(27) C(28) C(29) 60.0(4) no . . . . O(6) C(27) C(32) O(1) 57.2(3) no . . . . O(6) C(27) C(32) C(31) -63.4(3) no . . . . C(28) C(27) C(32) O(1) 178.96(19) no . . . . C(28) C(27) C(32) C(31) 58.4(3) no . . . . C(32) C(27) C(28) C(29) -58.4(3) no . . . . C(27) C(28) C(29) C(30) 58.9(4) no . . . . C(28) C(29) C(30) C(31) -57.4(4) no . . . . C(29) C(30) C(31) C(32) 55.4(3) no . . . . C(30) C(31) C(32) O(1) -179.3(3) no . . . . C(30) C(31) C(32) C(27) -56.9(3) no . . . . 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) C(1) 3.034(3) no . 2_566 Ni(1) C(3) 3.027(3) no . 2_566 Ni(2) C(4) 3.025(3) no . 2_666 Ni(2) C(6) 3.016(3) no . 2_666 O(1) O(2) 2.860(3) no . . O(1) O(6) 2.773(4) no . . O(2) O(3) 2.858(3) no . . O(3) O(4) 2.814(4) no . . O(4) O(5) 2.787(4) no . . O(4) C(18) 2.880(5) no . . O(4) C(19) 3.472(5) no . . O(4) C(20) 2.931(4) no . . O(5) O(6) 2.847(3) no . . O(6) C(29) 2.943(4) no . . O(6) C(30) 3.515(4) no . . O(6) C(31) 2.903(4) no . . N(2) C(9) 3.486(3) no . 2_756 N(2) C(11) 2.724(4) no . 2_756 C(7) C(10) 2.752(4) no . . C(8) C(11) 2.791(4) no . . C(9) C(12) 2.785(5) no . . C(10) C(10) 3.551(4) no . 2_756 C(13) C(27) 3.111(5) no . . C(16) C(22) 3.128(5) no . . C(17) C(20) 2.909(5) no . . C(18) C(21) 2.968(6) no . . C(19) C(22) 2.938(5) no . . C(20) C(23) 3.483(6) no . . C(21) C(23) 2.913(6) no . . C(26) C(28) 3.067(5) no . . C(27) C(30) 2.957(4) no . . C(28) C(31) 2.958(6) no . . C(29) C(32) 2.919(5) no . . S(2) O(3) 3.465(3) no . 1_455 S(2) C(16) 3.577(4) no . 1_455 S(3) C(15) 3.515(4) no . 1_455 S(5) S(7) 3.5769(12) no . . S(7) S(5) 3.5769(12) no . . O(1) N(1) 2.805(3) no . . O(1) C(7) 3.530(3) no . . O(2) N(1) 2.979(3) no . . O(2) C(16) 3.595(4) no . 2_665 O(3) S(2) 3.465(3) no . 1_655 O(3) N(1) 2.864(3) no . . O(3) C(7) 3.423(3) no . . O(3) C(8) 3.507(3) no . . O(4) N(1) 3.006(3) no . . O(4) C(7) 3.560(4) no . . O(5) N(1) 2.859(4) no . . O(6) N(1) 3.002(4) no . . N(1) O(1) 2.805(3) no . . N(1) O(2) 2.979(3) no . . N(1) O(3) 2.864(3) no . . N(1) O(4) 3.006(3) no . . N(1) O(5) 2.859(4) no . . N(1) O(6) 3.002(4) no . . N(2) C(28) 3.584(5) no . 1_655 C(4) C(14) 3.395(5) no . . C(6) C(14) 3.476(5) no . . C(7) O(1) 3.530(3) no . . C(7) O(3) 3.423(3) no . . C(7) O(4) 3.560(4) no . . C(8) O(3) 3.507(3) no . . C(14) C(4) 3.395(5) no . . C(14) C(6) 3.476(5) no . . C(15) S(3) 3.515(4) no . 1_655 C(16) S(2) 3.577(4) no . 1_655 C(16) O(2) 3.595(4) no . 2_665 C(28) N(2) 3.584(5) no . 1_455 C(30) C(30) 3.542(5) no . 2_656 O(1) H(10) 3.2262 no . . O(1) H(11) 2.5080 no . . O(1) H(34) 2.6630 no . . O(1) H(41) 2.5875 no . . O(1) H(42) 2.5778 no . . O(2) H(8) 3.2332 no . . O(2) H(9) 2.5307 no . . O(2) H(14) 2.5993 no . . O(2) H(15) 3.2574 no . . O(3) H(12) 2.5528 no . . O(3) H(13) 3.2326 no . . O(3) H(17) 2.6148 no . . O(3) H(18) 2.6066 no . . O(3) H(25) 2.6468 no . . O(4) H(14) 3.5308 no . . O(4) H(16) 3.2369 no . . O(4) H(17) 2.5788 no . . O(4) H(21) 2.6115 no . . O(4) H(23) 3.3163 no . . O(4) H(24) 2.7152 no . . O(4) H(28) 3.2187 no . . O(4) H(29) 2.5932 no . . O(5) H(26) 3.2559 no . . O(5) H(27) 2.6351 no . . O(5) H(32) 2.5286 no . . O(5) H(33) 3.2291 no . . O(6) H(9) 3.4354 no . . O(6) H(30) 2.5306 no . . O(6) H(31) 3.2357 no . . O(6) H(35) 3.3035 no . . O(6) H(36) 2.6910 no . . O(6) H(37) 2.6279 no . . O(6) H(42) 2.6121 no . . O(6) H(43) 3.2298 no . . N(1) H(4) 2.6146 no . . N(1) H(7) 2.6145 no . . N(2) H(5) 2.5171 no . . N(2) H(6) 2.7005 no . . N(2) H(6) 2.4785 no . 2_756 C(7) H(5) 3.2449 no . . C(7) H(6) 3.2577 no . . C(8) H(1) 2.8527 no . . C(8) H(2) 3.1536 no . . C(8) H(3) 2.5241 no . . C(8) H(7) 3.2649 no . . C(9) H(6) 3.2747 no . . C(10) H(4) 3.2713 no . . C(10) H(7) 3.2665 no . . C(11) H(5) 3.2720 no . . C(12) H(1) 2.8665 no . . C(12) H(2) 2.5151 no . . C(12) H(3) 3.1490 no . . C(12) H(4) 3.2653 no . . C(13) H(34) 2.8483 no . . C(13) H(43) 2.4743 no . . C(14) H(12) 2.4829 no . . C(14) H(13) 2.6201 no . . C(15) H(10) 2.5644 no . . C(15) H(11) 2.5516 no . . C(16) H(16) 2.4462 no . . C(16) H(25) 2.8539 no . . C(17) H(14) 2.6783 no . . C(17) H(15) 2.5498 no . . C(17) H(19) 2.7365 no . . C(17) H(20) 3.3518 no . . C(17) H(21) 3.2603 no . . C(17) H(23) 2.6896 no . . C(17) H(24) 3.3518 no . . C(18) H(21) 2.7514 no . . C(18) H(22) 3.3733 no . . C(18) H(23) 3.2927 no . . C(18) H(25) 3.3805 no . . C(19) H(16) 2.6870 no . . C(19) H(23) 2.7425 no . . C(19) H(24) 3.3722 no . . C(20) H(16) 3.2059 no . . C(20) H(17) 2.7739 no . . C(20) H(18) 3.3702 no . . C(20) H(25) 3.3677 no . . C(20) H(26) 3.0178 no . . C(21) H(16) 2.6497 no . . C(21) H(17) 3.3458 no . . C(21) H(19) 2.7477 no . . C(21) H(20) 3.3732 no . . C(21) H(26) 2.6225 no . . C(21) H(27) 3.1228 no . . C(22) H(14) 2.9005 no . . C(22) H(15) 3.4499 no . . C(22) H(17) 2.7519 no . . C(22) H(18) 3.3754 no . . C(22) H(19) 3.3137 no . . C(22) H(21) 2.7025 no . . C(22) H(22) 3.3563 no . . C(22) H(26) 2.6479 no . . C(22) H(27) 2.5362 no . . C(23) H(21) 3.0084 no . . C(23) H(24) 2.6341 no . . C(23) H(25) 2.6226 no . . C(24) H(30) 2.6431 no . . C(24) H(31) 2.5523 no . . C(25) H(28) 2.4656 no . . C(25) H(29) 2.7318 no . . C(26) H(34) 2.5012 no . . C(26) H(36) 2.8006 no . . C(26) H(37) 3.3545 no . . C(27) H(8) 3.4239 no . . C(27) H(9) 2.8927 no . . C(27) H(32) 2.6601 no . . C(27) H(33) 2.5416 no . . C(27) H(37) 2.7140 no . . C(27) H(38) 3.3684 no . . C(27) H(40) 3.3175 no . . C(27) H(41) 3.3715 no . . C(27) H(42) 2.7550 no . . C(28) H(32) 3.5572 no . . C(28) H(33) 2.7091 no . . C(28) H(39) 3.3784 no . . C(28) H(40) 2.7457 no . . C(28) H(42) 3.3277 no . . C(28) H(43) 2.6891 no . . C(29) H(33) 3.4770 no . . C(29) H(34) 3.3754 no . . C(29) H(41) 3.3812 no . . C(29) H(42) 2.7616 no . . C(29) H(43) 3.2501 no . . C(30) H(35) 2.7341 no . . C(30) H(36) 3.3805 no . . C(30) H(43) 2.7120 no . . C(31) H(34) 3.3781 no . . C(31) H(35) 3.2859 no . . C(31) H(37) 2.7446 no . . C(31) H(38) 3.3818 no . . C(32) H(8) 2.5594 no . . C(32) H(9) 2.7010 no . . C(32) H(35) 2.7088 no . . C(32) H(36) 3.3555 no . . C(32) H(37) 3.2557 no . . C(32) H(39) 3.3592 no . . C(32) H(40) 2.7432 no . . H(1) H(4) 2.9355 no . . H(1) H(7) 2.9571 no . . H(2) H(4) 3.4207 no . . H(2) H(7) 2.3702 no . . H(3) H(4) 2.3861 no . . H(3) H(7) 3.4114 no . . H(4) H(5) 2.3477 no . . H(6) H(7) 2.3608 no . . H(8) H(10) 2.3134 no . . H(8) H(11) 2.4223 no . . H(8) H(34) 3.1452 no . . H(8) H(43) 2.2281 no . . H(9) H(10) 2.4261 no . . H(9) H(11) 2.8608 no . . H(9) H(34) 2.3518 no . . H(9) H(43) 2.8133 no . . H(10) H(12) 2.7557 no . . H(10) H(13) 2.4472 no . . H(11) H(12) 2.2849 no . . H(11) H(13) 2.9480 no . . H(12) H(14) 2.8552 no . . H(12) H(15) 2.3792 no . . H(13) H(14) 2.3856 no . . H(13) H(15) 2.3225 no . . H(14) H(16) 2.7618 no . . H(14) H(25) 2.3409 no . . H(15) H(16) 2.2025 no . . H(15) H(25) 3.1873 no . . H(16) H(17) 2.8730 no . . H(16) H(18) 2.3586 no . . H(16) H(19) 2.5482 no . . H(16) H(20) 3.5993 no . . H(16) H(23) 2.4653 no . . H(16) H(24) 3.5578 no . . H(16) H(25) 2.3756 no . . H(17) H(19) 2.8830 no . . H(17) H(20) 2.3633 no . . H(17) H(21) 2.6364 no . . H(18) H(19) 2.3581 no . . H(18) H(20) 2.4126 no . . H(19) H(21) 2.8583 no . . H(19) H(22) 2.3372 no . . H(19) H(23) 2.5997 no . . H(20) H(21) 2.3380 no . . H(20) H(22) 2.3677 no . . H(21) H(23) 2.8905 no . . H(21) H(24) 2.3867 no . . H(21) H(26) 2.4997 no . . H(22) H(23) 2.3928 no . . H(22) H(24) 2.3985 no . . H(22) H(26) 3.5447 no . . H(23) H(25) 2.3846 no . . H(23) H(26) 3.5558 no . . H(24) H(25) 2.3933 no . . H(24) H(26) 2.1459 no . . H(24) H(27) 2.7173 no . . H(25) H(26) 3.0286 no . . H(25) H(27) 2.3883 no . . H(26) H(28) 2.3458 no . . H(26) H(29) 2.3314 no . . H(27) H(28) 2.3349 no . . H(27) H(29) 2.8455 no . . H(28) H(30) 2.7596 no . . H(28) H(31) 2.2416 no . . H(29) H(30) 2.6287 no . . H(29) H(31) 3.0365 no . . H(30) H(32) 2.8624 no . . H(30) H(33) 2.4170 no . . H(30) H(37) 3.4075 no . . H(31) H(32) 2.4174 no . . H(31) H(33) 2.3208 no . . H(32) H(34) 2.4040 no . . H(32) H(36) 3.2939 no . . H(33) H(34) 2.6578 no . . H(33) H(35) 3.5397 no . . H(33) H(36) 2.1585 no . . H(33) H(37) 3.1340 no . . H(34) H(35) 2.3844 no . . H(34) H(36) 2.4034 no . . H(34) H(43) 2.3587 no . . H(35) H(37) 2.8823 no . . H(35) H(38) 2.3830 no . . H(35) H(40) 2.5844 no . . H(35) H(43) 2.5202 no . . H(36) H(37) 2.3805 no . . H(36) H(38) 2.3855 no . . H(36) H(43) 3.5923 no . . H(37) H(39) 2.3751 no . . H(37) H(40) 2.8838 no . . H(37) H(42) 2.6111 no . . H(38) H(39) 2.3952 no . . H(38) H(40) 2.3757 no . . H(39) H(41) 2.4127 no . . H(39) H(42) 2.3709 no . . H(40) H(41) 2.3704 no . . H(40) H(42) 2.8873 no . . H(40) H(43) 2.5732 no . . H(41) H(43) 2.3485 no . . H(42) H(43) 2.8689 no . . Ni(2) H(11) 3.2599 no . . Ni(2) H(11) 3.2599 no . 2_666 S(1) H(5) 3.2989 no . 1_455 S(1) H(8) 3.2087 no . . S(1) H(43) 3.1844 no . . S(2) H(12) 2.9024 no . 1_455 S(2) H(15) 3.1698 no . 1_455 S(2) H(18) 3.2657 no . 1_455 S(2) H(19) 3.5217 no . 2_665 S(2) H(22) 3.5508 no . 2_665 S(2) H(23) 3.1413 no . 2_665 S(3) H(12) 3.1903 no . 1_455 S(3) H(13) 3.1372 no . 1_455 S(3) H(15) 3.1287 no . 1_455 S(3) H(19) 3.5948 no . 2_665 S(3) H(22) 2.9648 no . 2_665 S(3) H(28) 3.2130 no . 1_465 S(3) H(30) 3.3033 no . 1_465 S(3) H(31) 3.1723 no . 1_465 S(3) H(31) 3.0750 no . 2_565 S(3) H(32) 3.0421 no . 2_565 S(4) H(7) 3.4583 no . 1_465 S(4) H(29) 3.5653 no . 1_465 S(4) H(30) 3.2053 no . 1_465 S(4) H(40) 3.4134 no . 2_566 S(5) H(40) 2.8682 no . 2_566 S(5) H(43) 2.8568 no . 2_566 S(6) H(4) 3.4871 no . 2_666 S(6) H(5) 3.1283 no . 2_666 S(6) H(8) 3.1676 no . . S(6) H(11) 3.1676 no . . S(7) H(5) 3.2240 no . 2_666 S(7) H(6) 3.4005 no . 1_465 S(7) H(10) 3.3644 no . . S(7) H(24) 3.4812 no . 2_665 S(8) H(6) 3.5736 no . 1_465 S(8) H(20) 3.1646 no . 1_465 S(8) H(21) 2.9640 no . 1_465 S(8) H(24) 3.4449 no . 2_665 S(8) H(26) 2.8576 no . 2_665 S(8) H(33) 3.1407 no . 1_565 S(8) H(36) 3.0043 no . 1_565 S(9) H(10) 3.5515 no . . S(9) H(27) 3.4174 no . 2_665 S(9) H(30) 3.4210 no . 1_565 S(9) H(33) 3.2302 no . 1_565 S(9) H(36) 3.5308 no . 1_565 S(9) H(37) 3.3463 no . 1_565 S(10) H(11) 3.0122 no . . S(10) H(12) 3.5031 no . . S(10) H(41) 3.0439 no . 2_666 O(1) H(1) 2.0064 no . . O(1) H(2) 3.4586 no . . O(1) H(3) 2.9326 no . . O(1) H(4) 3.5670 no . . O(2) H(1) 2.9026 no . . O(2) H(2) 3.4485 no . . O(2) H(3) 2.2855 no . . O(2) H(14) 2.6264 no . 2_665 O(2) H(25) 2.7206 no . 2_665 O(3) H(1) 3.5646 no . . O(3) H(2) 3.0342 no . . O(3) H(3) 2.0837 no . . O(3) H(4) 3.1772 no . . O(4) H(2) 2.3485 no . . O(4) H(3) 2.9861 no . . O(4) H(7) 3.5564 no . . O(4) H(13) 3.4106 no . 2_665 O(5) H(1) 2.9958 no . . O(5) H(2) 2.0264 no . . O(5) H(3) 3.4043 no . . O(5) H(7) 3.0013 no . . O(5) H(13) 3.4767 no . 2_665 O(6) H(1) 2.2973 no . . O(6) H(2) 2.9475 no . . N(1) H(17) 3.3544 no . . N(1) H(42) 3.2284 no . . N(2) H(35) 2.9526 no . 1_655 N(2) H(38) 3.1689 no . 1_655 N(2) H(38) 3.1371 no . 2_656 C(1) H(23) 3.5278 no . 2_665 C(2) H(12) 3.1412 no . 1_455 C(2) H(15) 3.5792 no . 1_455 C(2) H(22) 2.9052 no . 2_665 C(3) H(40) 3.5222 no . 2_566 C(4) H(5) 3.1183 no . 2_666 C(4) H(8) 3.4358 no . . C(4) H(10) 3.0590 no . . C(4) H(11) 2.9304 no . . C(5) H(10) 3.5765 no . . C(5) H(24) 3.4182 no . 2_665 C(5) H(26) 3.3477 no . 2_665 C(5) H(27) 3.4128 no . 2_665 C(5) H(33) 3.5526 no . 1_565 C(5) H(36) 3.2804 no . 1_565 C(6) H(10) 3.1618 no . . C(6) H(11) 2.8603 no . . C(7) H(17) 2.9169 no . . C(7) H(42) 3.0573 no . . C(8) H(17) 3.0997 no . . C(8) H(18) 3.5762 no . . C(8) H(42) 3.5850 no . . C(9) H(17) 3.5635 no . . C(9) H(35) 3.4801 no . 1_655 C(9) H(38) 3.3971 no . 2_656 C(10) H(35) 3.3437 no . 1_655 C(10) H(38) 2.7982 no . 2_656 C(11) H(38) 2.8542 no . 2_656 C(11) H(39) 3.5915 no . 2_656 C(11) H(40) 3.1712 no . 2_656 C(12) H(17) 3.2424 no . . C(12) H(29) 3.2697 no . . C(12) H(38) 3.4827 no . 2_656 C(12) H(39) 3.4739 no . 2_656 C(12) H(40) 3.5608 no . 2_656 C(12) H(42) 3.2861 no . . C(13) H(1) 3.0184 no . . C(13) H(3) 3.5263 no . . C(13) H(25) 3.3716 no . 2_665 C(14) H(1) 3.3512 no . . C(14) H(3) 3.1940 no . . C(14) H(25) 2.8732 no . 2_665 C(15) H(3) 2.8964 no . . C(15) H(14) 3.1529 no . 2_665 C(15) H(25) 3.1764 no . 2_665 C(15) H(27) 3.2507 no . 2_665 C(16) H(3) 2.8725 no . . C(16) H(14) 3.1493 no . 2_665 C(17) H(3) 3.1611 no . . C(19) H(32) 3.3030 no . 1_655 C(19) H(33) 3.5237 no . 1_655 C(19) H(34) 3.5818 no . 1_655 C(21) H(10) 3.3857 no . 2_665 C(22) H(2) 3.4533 no . . C(22) H(3) 3.5619 no . . C(22) H(10) 3.1965 no . 2_665 C(22) H(13) 3.4657 no . 2_665 C(23) H(2) 3.0402 no . . C(23) H(13) 3.1467 no . 2_665 C(24) H(2) 2.7739 no . . C(24) H(7) 3.1452 no . . C(25) H(1) 3.5656 no . . C(25) H(2) 3.0746 no . . C(25) H(7) 3.4396 no . . C(26) H(1) 3.2867 no . . C(26) H(2) 3.4004 no . . C(26) H(20) 3.0002 no . 1_455 C(27) H(1) 3.0393 no . . C(27) H(20) 3.5488 no . 1_455 C(29) H(39) 3.0369 no . 2_656 C(29) H(42) 3.4432 no . 2_656 C(30) H(6) 3.4730 no . 2_656 C(30) H(37) 3.2795 no . 2_656 C(30) H(39) 2.8275 no . 2_656 C(30) H(42) 3.2384 no . 2_656 C(31) H(1) 3.1243 no . . C(31) H(37) 3.4671 no . 2_656 C(31) H(39) 3.0054 no . 2_656 C(32) H(1) 2.7863 no . . H(1) O(1) 2.0064 no . . H(1) O(2) 2.9026 no . . H(1) O(3) 3.5646 no . . H(1) O(5) 2.9958 no . . H(1) O(6) 2.2973 no . . H(1) C(13) 3.0184 no . . H(1) C(14) 3.3512 no . . H(1) C(25) 3.5656 no . . H(1) C(26) 3.2867 no . . H(1) C(27) 3.0393 no . . H(1) C(31) 3.1243 no . . H(1) C(32) 2.7863 no . . H(1) H(9) 3.1915 no . . H(1) H(11) 3.4982 no . . H(1) H(32) 3.4367 no . . H(1) H(34) 3.4122 no . . H(1) H(41) 3.5406 no . . H(1) H(42) 2.6034 no . . H(2) O(1) 3.4586 no . . H(2) O(2) 3.4485 no . . H(2) O(3) 3.0342 no . . H(2) O(4) 2.3485 no . . H(2) O(5) 2.0264 no . . H(2) O(6) 2.9475 no . . H(2) C(22) 3.4533 no . . H(2) C(23) 3.0402 no . . H(2) C(24) 2.7739 no . . H(2) C(25) 3.0746 no . . H(2) C(26) 3.4004 no . . H(2) H(17) 3.3106 no . . H(2) H(27) 3.4590 no . . H(2) H(29) 2.8660 no . . H(2) H(30) 3.2914 no . . H(2) H(32) 3.5203 no . . H(3) O(1) 2.9326 no . . H(3) O(2) 2.2855 no . . H(3) O(3) 2.0837 no . . H(3) O(4) 2.9861 no . . H(3) O(5) 3.4043 no . . H(3) C(13) 3.5263 no . . H(3) C(14) 3.1940 no . . H(3) C(15) 2.8964 no . . H(3) C(16) 2.8725 no . . H(3) C(17) 3.1611 no . . H(3) C(22) 3.5619 no . . H(3) H(11) 3.2700 no . . H(3) H(12) 3.0769 no . . H(3) H(14) 3.1337 no . . H(3) H(17) 3.2012 no . . H(4) S(6) 3.4871 no . 2_666 H(4) O(1) 3.5670 no . . H(4) O(3) 3.1772 no . . H(4) H(11) 3.2685 no . . H(4) H(12) 3.2863 no . . H(4) H(17) 3.4305 no . . H(4) H(18) 3.5697 no . . H(5) S(1) 3.2989 no . 1_655 H(5) S(6) 3.1283 no . 2_666 H(5) S(7) 3.2240 no . 2_666 H(5) C(4) 3.1183 no . 2_666 H(5) H(35) 3.2870 no . 1_655 H(6) S(7) 3.4005 no . 1_645 H(6) S(8) 3.5736 no . 1_645 H(6) C(30) 3.4730 no . 2_656 H(6) H(38) 3.0346 no . 2_656 H(6) H(40) 2.7879 no . 2_656 H(7) S(4) 3.4583 no . 1_645 H(7) O(4) 3.5564 no . . H(7) O(5) 3.0013 no . . H(7) C(24) 3.1452 no . . H(7) C(25) 3.4396 no . . H(7) H(29) 2.4836 no . . H(7) H(30) 2.9439 no . . H(7) H(39) 3.4121 no . 2_656 H(7) H(40) 3.4931 no . 2_656 H(7) H(42) 3.4540 no . . H(8) S(1) 3.2087 no . . H(8) S(6) 3.1676 no . . H(8) C(4) 3.4358 no . . H(9) H(1) 3.1915 no . . H(9) H(14) 3.3942 no . 2_665 H(9) H(16) 3.5464 no . 2_665 H(9) H(23) 3.2110 no . 2_665 H(9) H(25) 2.9271 no . 2_665 H(10) S(7) 3.3644 no . . H(10) S(9) 3.5515 no . . H(10) C(4) 3.0590 no . . H(10) C(5) 3.5765 no . . H(10) C(6) 3.1618 no . . H(10) C(21) 3.3857 no . 2_665 H(10) C(22) 3.1965 no . 2_665 H(10) H(23) 3.3930 no . 2_665 H(10) H(24) 3.0230 no . 2_665 H(10) H(25) 2.3760 no . 2_665 H(10) H(27) 2.8633 no . 2_665 H(11) Ni(2) 3.2599 no . . H(11) S(6) 3.1676 no . . H(11) S(10) 3.0122 no . . H(11) C(4) 2.9304 no . . H(11) C(6) 2.8603 no . . H(11) H(1) 3.4982 no . . H(11) H(3) 3.2700 no . . H(11) H(4) 3.2685 no . . H(12) S(2) 2.9024 no . 1_655 H(12) S(3) 3.1903 no . 1_655 H(12) S(10) 3.5031 no . . H(12) C(2) 3.1412 no . 1_655 H(12) H(3) 3.0769 no . . H(12) H(4) 3.2863 no . . H(13) S(3) 3.1372 no . 1_655 H(13) O(4) 3.4106 no . 2_665 H(13) O(5) 3.4767 no . 2_665 H(13) C(22) 3.4657 no . 2_665 H(13) C(23) 3.1467 no . 2_665 H(13) H(14) 3.1826 no . 2_665 H(13) H(25) 2.6919 no . 2_665 H(13) H(27) 2.3054 no . 2_665 H(14) O(2) 2.6264 no . 2_665 H(14) C(15) 3.1529 no . 2_665 H(14) C(16) 3.1493 no . 2_665 H(14) H(3) 3.1337 no . . H(14) H(9) 3.3942 no . 2_665 H(14) H(13) 3.1826 no . 2_665 H(14) H(14) 2.4126 no . 2_665 H(15) S(2) 3.1698 no . 1_655 H(15) S(3) 3.1287 no . 1_655 H(15) C(2) 3.5792 no . 1_655 H(15) H(19) 3.2864 no . 2_765 H(15) H(32) 3.1553 no . 2_665 H(16) H(9) 3.5464 no . 2_665 H(16) H(19) 3.2031 no . 2_765 H(17) N(1) 3.3544 no . . H(17) C(7) 2.9169 no . . H(17) C(8) 3.0997 no . . H(17) C(9) 3.5635 no . . H(17) C(12) 3.2424 no . . H(17) H(2) 3.3106 no . . H(17) H(3) 3.2012 no . . H(17) H(4) 3.4305 no . . H(18) S(2) 3.2657 no . 1_655 H(18) C(8) 3.5762 no . . H(18) H(4) 3.5697 no . . H(18) H(34) 3.3505 no . 1_655 H(19) S(2) 3.5217 no . 2_665 H(19) S(3) 3.5948 no . 2_665 H(19) H(15) 3.2864 no . 2_765 H(19) H(16) 3.2031 no . 2_765 H(19) H(32) 3.1628 no . 1_655 H(19) H(34) 3.5777 no . 1_655 H(20) S(8) 3.1646 no . 1_645 H(20) C(26) 3.0002 no . 1_655 H(20) C(27) 3.5488 no . 1_655 H(20) H(32) 2.5661 no . 1_655 H(20) H(33) 2.5594 no . 1_655 H(20) H(34) 2.9067 no . 1_655 H(20) H(36) 3.0531 no . 1_655 H(21) S(8) 2.9640 no . 1_645 H(21) H(26) 3.5229 no . 2_755 H(22) S(2) 3.5508 no . 2_665 H(22) S(3) 2.9648 no . 2_665 H(22) C(2) 2.9052 no . 2_665 H(22) H(28) 3.2931 no . 2_755 H(22) H(29) 3.2327 no . 2_755 H(23) S(2) 3.1413 no . 2_665 H(23) C(1) 3.5278 no . 2_665 H(23) H(9) 3.2110 no . 2_665 H(23) H(10) 3.3930 no . 2_665 H(24) S(7) 3.4812 no . 2_665 H(24) S(8) 3.4449 no . 2_665 H(24) C(5) 3.4182 no . 2_665 H(24) H(10) 3.0230 no . 2_665 H(25) O(2) 2.7206 no . 2_665 H(25) C(13) 3.3716 no . 2_665 H(25) C(14) 2.8732 no . 2_665 H(25) C(15) 3.1764 no . 2_665 H(25) H(9) 2.9271 no . 2_665 H(25) H(10) 2.3760 no . 2_665 H(25) H(13) 2.6919 no . 2_665 H(26) S(8) 2.8576 no . 2_665 H(26) C(5) 3.3477 no . 2_665 H(26) H(21) 3.5229 no . 2_755 H(27) S(9) 3.4174 no . 2_665 H(27) C(5) 3.4128 no . 2_665 H(27) C(15) 3.2507 no . 2_665 H(27) H(2) 3.4590 no . . H(27) H(10) 2.8633 no . 2_665 H(27) H(13) 2.3054 no . 2_665 H(28) S(3) 3.2130 no . 1_645 H(28) H(22) 3.2931 no . 2_755 H(28) H(31) 2.8559 no . 2_655 H(29) S(4) 3.5653 no . 1_645 H(29) C(12) 3.2697 no . . H(29) H(2) 2.8660 no . . H(29) H(7) 2.4836 no . . H(29) H(22) 3.2327 no . 2_755 H(30) S(3) 3.3033 no . 1_645 H(30) S(4) 3.2053 no . 1_645 H(30) S(9) 3.4210 no . 1_545 H(30) H(2) 3.2914 no . . H(30) H(7) 2.9439 no . . H(31) S(3) 3.1723 no . 1_645 H(31) S(3) 3.0750 no . 2_565 H(31) H(28) 2.8559 no . 2_655 H(31) H(31) 2.7683 no . 2_655 H(32) S(3) 3.0421 no . 2_565 H(32) C(19) 3.3030 no . 1_455 H(32) H(1) 3.4367 no . . H(32) H(2) 3.5203 no . . H(32) H(15) 3.1553 no . 2_665 H(32) H(19) 3.1628 no . 1_455 H(32) H(20) 2.5661 no . 1_455 H(33) S(8) 3.1407 no . 1_545 H(33) S(9) 3.2302 no . 1_545 H(33) C(5) 3.5526 no . 1_545 H(33) C(19) 3.5237 no . 1_455 H(33) H(20) 2.5594 no . 1_455 H(34) C(19) 3.5818 no . 1_455 H(34) H(1) 3.4122 no . . H(34) H(18) 3.3505 no . 1_455 H(34) H(19) 3.5777 no . 1_455 H(34) H(20) 2.9067 no . 1_455 H(35) N(2) 2.9526 no . 1_455 H(35) C(9) 3.4801 no . 1_455 H(35) C(10) 3.3437 no . 1_455 H(35) H(5) 3.2870 no . 1_455 H(36) S(8) 3.0043 no . 1_545 H(36) S(9) 3.5308 no . 1_545 H(36) C(5) 3.2804 no . 1_545 H(36) H(20) 3.0531 no . 1_455 H(37) S(9) 3.3463 no . 1_545 H(37) C(30) 3.2795 no . 2_656 H(37) C(31) 3.4671 no . 2_656 H(37) H(39) 2.4296 no . 2_656 H(37) H(41) 3.2779 no . 2_656 H(37) H(42) 3.2590 no . 2_656 H(38) N(2) 3.1689 no . 1_455 H(38) N(2) 3.1371 no . 2_656 H(38) C(9) 3.3971 no . 2_656 H(38) C(10) 2.7982 no . 2_656 H(38) C(11) 2.8542 no . 2_656 H(38) C(12) 3.4827 no . 2_656 H(38) H(6) 3.0346 no . 2_656 H(38) H(39) 3.5004 no . 2_656 H(38) H(42) 3.2392 no . 2_656 H(39) C(11) 3.5915 no . 2_656 H(39) C(12) 3.4739 no . 2_656 H(39) C(29) 3.0369 no . 2_656 H(39) C(30) 2.8275 no . 2_656 H(39) C(31) 3.0054 no . 2_656 H(39) H(7) 3.4121 no . 2_656 H(39) H(37) 2.4296 no . 2_656 H(39) H(38) 3.5004 no . 2_656 H(39) H(39) 2.3245 no . 2_656 H(39) H(41) 3.4825 no . 2_656 H(39) H(42) 2.3827 no . 2_656 H(40) S(4) 3.4134 no . 2_566 H(40) S(5) 2.8682 no . 2_566 H(40) C(3) 3.5222 no . 2_566 H(40) C(11) 3.1712 no . 2_656 H(40) C(12) 3.5608 no . 2_656 H(40) H(6) 2.7879 no . 2_656 H(40) H(7) 3.4931 no . 2_656 H(41) S(10) 3.0439 no . 2_666 H(41) H(1) 3.5406 no . . H(41) H(37) 3.2779 no . 2_656 H(41) H(39) 3.4825 no . 2_656 H(42) N(1) 3.2284 no . . H(42) C(7) 3.0573 no . . H(42) C(8) 3.5850 no . . H(42) C(12) 3.2861 no . . H(42) C(29) 3.4432 no . 2_656 H(42) C(30) 3.2384 no . 2_656 H(42) H(1) 2.6034 no . . H(42) H(7) 3.4540 no . . H(42) H(37) 3.2590 no . 2_656 H(42) H(38) 3.2392 no . 2_656 H(42) H(39) 2.3827 no . 2_656 H(43) S(1) 3.1844 no . . H(43) S(5) 2.8568 no . 2_566 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N(1) H(1) O(1) . . . 2.805(3) 0.910 2.006 145.7 no N(1) H(1) O(6) . . . 3.002(4) 0.910 2.297 134.1 no N(1) H(2) O(4) . . . 3.006(3) 0.910 2.349 129.1 no N(1) H(2) O(5) . . . 2.859(4) 0.910 2.026 151.4 no N(1) H(3) O(2) . . . 2.979(3) 0.910 2.285 132.7 no N(1) H(3) O(3) . . . 2.864(3) 0.910 2.084 143.1 no #============================================================================== # 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 #==============================================================================