Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Takayuki Ishida' _publ_contact_author_address ; Dept. of Applied Physics and Chemistry The Univ. of Electro-Communications Chofugaoka 1-5-1 Chofu Tokyo 182-8585 JAPAN ; _publ_contact_author_email ISHI@PC.UEC.AC.JP _publ_section_title ; Self-assembled meso-helicates of linear trinuclear nickel(II)-radical complexes with triple pyrazolate bridges ; _publ_section_references ; Rigaku/MSC and Rigaku Corporation. (2003). CrystalStructure. Single Crystal Structure Analysis Software. Version 3.5.1. Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381-5209. Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan. Watkin, D.J., Prout, C.K. Carruthers, J.R. & Betteridge, P.W. (1996) CRYSTALS Issue 10, Chemical Crystallography Laboratory, Oxford, UK. ; loop_ _publ_author_name 'Takayuki Ishida' 'Takashi Nogami' 'Susumu Tamada' 'Masanori Yasui' #============================================================================== data_[Ni3(pzNN)6]_4(AN) _database_code_depnum_ccdc_archive 'CCDC 284741' _audit_creation_date 2004-11-02 _audit_creation_method 'by CrystalStructure v3.5.1' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C68 H96 N28 Ni3 O12 ' _chemical_formula_moiety 'C60 H84 N24 Ni3 O12, 4(C2 H3 N1) ' _chemical_formula_weight 1673.79 #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 12.058(5) _cell_length_b 19.73(1) _cell_length_c 17.872(9) _cell_angle_alpha 90 _cell_angle_beta 106.07(4) _cell_angle_gamma 90 _cell_volume 4084(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 32025 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 85. #------------------------------------------------------------------------------ _exptl_crystal_description platelet _exptl_crystal_colour blue _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.07 _exptl_crystal_density_diffrn 1.361 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1760.00 _exptl_absorpt_coefficient_mu 0.759 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.782 _exptl_absorpt_correction_T_max 0.947 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 58112 _diffrn_reflns_av_R_equivalents 0.067 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 1.0 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.9216 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 21 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using all reflections. The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8913 _reflns_number_gt 5739 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.069 _refine_ls_wR_factor_ref 0.119 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8681 _refine_ls_number_parameters 551 _refine_ls_goodness_of_fit_ref 1.470 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0004Fo^2^ + 3.0000\s(Fo^2^) + 2.0000]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 2.09 _refine_diff_density_min -1.43 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 4020(177) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.339 1.112 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # 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 0.0000 0.0000 0.0208(3) Uani 1.00 1 d . . . Ni(2) Ni 0.17981(7) 0.09433(5) 0.16579(5) 0.0203(2) Uani 1.00 1 d . . . O(1) O 0.3079(4) 0.0534(3) 0.2626(3) 0.027(1) Uani 1.00 1 d . . . O(2) O 0.6077(5) 0.0130(4) 0.1509(4) 0.054(2) Uani 1.00 1 d . . . O(3) O 0.2953(4) 0.1768(2) 0.1660(3) 0.025(1) Uani 1.00 1 d . . . O(4) O 0.0483(5) 0.3537(3) 0.0568(4) 0.045(2) Uani 1.00 1 d . . . O(5) O 0.1257(4) 0.1555(3) 0.2455(3) 0.026(1) Uani 1.00 1 d . . . O(6) O -0.0252(4) 0.0024(3) 0.3896(3) 0.032(2) Uani 1.00 1 d . . . N(1) N 0.1831(5) 0.0029(3) 0.0328(4) 0.024(2) Uani 1.00 1 d . . . N(2) N 0.2436(5) 0.0273(3) 0.1034(3) 0.023(2) Uani 1.00 1 d . . . N(3) N 0.4116(5) 0.0456(3) 0.2534(4) 0.026(2) Uani 1.00 1 d . . . N(13) N 0.2512(7) 0.2518(5) -0.0888(6) 0.072(3) Uani 1.00 1 d . . . N(14) N 0.6371(8) 0.2119(5) 0.0660(6) 0.069(3) Uani 1.00 1 d . . . N(4) N 0.5538(5) 0.0275(4) 0.2008(4) 0.036(2) Uani 1.00 1 d . . . N(5) N -0.0039(5) 0.1055(3) 0.0140(3) 0.022(2) Uani 1.00 1 d . . . N(6) N 0.0784(4) 0.1389(3) 0.0689(3) 0.019(2) Uani 1.00 1 d . . . N(7) N 0.2515(5) 0.2375(3) 0.1501(3) 0.022(2) Uani 1.00 1 d . . . N(8) N 0.1358(5) 0.3214(3) 0.0976(4) 0.030(2) Uani 1.00 1 d . . . N(9) N 0.0016(5) -0.0144(3) 0.1176(3) 0.023(2) Uani 1.00 1 d . . . N(10) N 0.0509(5) 0.0312(3) 0.1731(3) 0.022(2) Uani 1.00 1 d . . . N(11) N 0.0967(5) 0.1265(3) 0.3028(3) 0.023(2) Uani 1.00 1 d . . . N(12) N 0.0243(5) 0.0550(3) 0.3715(3) 0.025(2) Uani 1.00 1 d . . . C(1) C 0.3548(6) 0.0097(4) 0.1150(4) 0.025(2) Uani 1.00 1 d . . . C(2) C 0.3688(7) -0.0264(4) 0.0508(5) 0.035(2) Uani 1.00 1 d . . . C(34) C 0.8425(8) 0.1751(6) 0.1424(6) 0.059(3) Uani 1.00 1 d . . . C(3) C 0.2587(6) -0.0293(4) 0.0019(5) 0.031(2) Uani 1.00 1 d . . . C(4) C 0.4374(6) 0.0276(4) 0.1881(5) 0.029(2) Uani 1.00 1 d . . . C(5) C 0.5175(6) 0.0637(4) 0.3180(4) 0.029(2) Uani 1.00 1 d . . . C(6) C 0.6142(8) 0.0403(7) 0.2823(6) 0.071(4) Uani 1.00 1 d . . . C(7) C 0.5176(8) 0.0289(7) 0.3908(6) 0.074(4) Uani 1.00 1 d . . . C(8) C 0.515(1) 0.1392(6) 0.327(1) 0.139(6) Uani 1.00 1 d . . . C(9) C 0.653(1) -0.0392(6) 0.3109(7) 0.078(4) Uani 1.00 1 d . . . C(10) C 0.7225(8) 0.0723(7) 0.2993(7) 0.084(4) Uani 1.00 1 d . . . C(11) C 0.0687(6) 0.2062(4) 0.0520(4) 0.023(2) Uani 1.00 1 d . . . C(12) C -0.0224(6) 0.2165(4) -0.0145(4) 0.028(2) Uani 1.00 1 d . . . C(13) C -0.0645(6) 0.1526(4) -0.0362(5) 0.028(2) Uani 1.00 1 d . . . C(14) C 0.1491(6) 0.2529(4) 0.0993(4) 0.022(2) Uani 1.00 1 d . . . C(15) C 0.3244(6) 0.2994(4) 0.1761(4) 0.026(2) Uani 1.00 1 d . . . C(16) C 0.2304(6) 0.3558(4) 0.1587(5) 0.029(2) Uani 1.00 1 d . . . C(18) C 0.4074(7) 0.3030(4) 0.1250(5) 0.035(2) Uani 1.00 1 d . . . C(17) C 0.3926(6) 0.2949(4) 0.2613(4) 0.031(2) Uani 1.00 1 d . . . C(19) C 0.2647(7) 0.4209(4) 0.1252(5) 0.039(2) Uani 1.00 1 d . . . C(20) C 0.1817(7) 0.3709(4) 0.2270(5) 0.038(2) Uani 1.00 1 d . . . C(21) C 0.0101(6) 0.0202(4) 0.2355(4) 0.022(2) Uani 1.00 1 d . . . C(22) C -0.0664(6) -0.0351(4) 0.2209(4) 0.025(2) Uani 1.00 1 d . . . C(23) C -0.0686(6) -0.0541(4) 0.1461(4) 0.026(2) Uani 1.00 1 d . . . C(24) C 0.0440(6) 0.0658(4) 0.3011(4) 0.023(2) Uani 1.00 1 d . . . C(25) C 0.1040(6) 0.1655(4) 0.3760(4) 0.029(2) Uani 1.00 1 d . . . C(26) C 0.0830(6) 0.1079(4) 0.4308(4) 0.027(2) Uani 1.00 1 d . . . C(27) C 0.0079(7) 0.2189(4) 0.3559(5) 0.037(2) Uani 1.00 1 d . . . C(28) C 0.2206(7) 0.1997(5) 0.4032(5) 0.042(3) Uani 1.00 1 d . . . C(30) C 0.0065(7) 0.1268(4) 0.4815(5) 0.036(2) Uani 1.00 1 d . . . C(29) C 0.1933(7) 0.0739(4) 0.4796(5) 0.041(3) Uani 1.00 1 d . . . C(31) C 0.2928(7) 0.2037(5) -0.0583(6) 0.044(3) Uani 1.00 1 d . . . C(33) C 0.7270(8) 0.1956(5) 0.1005(5) 0.044(3) Uani 1.00 1 d . . . C(32) C 0.3479(7) 0.1438(5) -0.0173(6) 0.047(3) Uani 1.00 1 d . . . H(1) H 0.4377(7) -0.0445(4) 0.0430(5) 0.043(3) Uiso 1.00 1 c . . . H(2) H 0.2385(6) -0.0512(4) -0.0473(5) 0.038(2) Uiso 1.00 1 c . . . H(3) H 0.4499(8) 0.0408(7) 0.4052(6) 0.083(4) Uiso 1.00 1 c . . . H(4) H 0.5191(8) -0.0188(7) 0.3833(6) 0.082(4) Uiso 1.00 1 c . . . H(5) H 0.5838(8) 0.0421(7) 0.4309(6) 0.083(4) Uiso 1.00 1 c . . . H(6) H 0.580(1) 0.1533(6) 0.367(1) 0.138(8) Uiso 1.00 1 c . . . H(7) H 0.517(1) 0.1603(6) 0.279(1) 0.138(8) Uiso 1.00 1 c . . . H(8) H 0.446(1) 0.1518(6) 0.339(1) 0.138(8) Uiso 1.00 1 c . . . H(9) H 0.586(1) -0.0668(6) 0.3024(7) 0.091(4) Uiso 1.00 1 c . . . H(10) H 0.702(1) -0.0565(6) 0.2818(7) 0.091(4) Uiso 1.00 1 c . . . H(11) H 0.693(1) -0.0393(6) 0.3647(7) 0.091(4) Uiso 1.00 1 c . . . H(12) H 0.7597(8) 0.0685(7) 0.3534(7) 0.099(5) Uiso 1.00 1 c . . . H(13) H 0.7685(8) 0.0513(7) 0.2705(7) 0.099(5) Uiso 1.00 1 c . . . H(14) H 0.7123(8) 0.1189(7) 0.2854(7) 0.099(6) Uiso 1.00 1 c . . . H(15) H -0.0494(6) 0.2583(4) -0.0392(4) 0.033(2) Uiso 1.00 1 c . . . H(16) H -0.1274(6) 0.1427(4) -0.0804(5) 0.032(2) Uiso 1.00 1 c . . . H(20) H 0.4532(7) 0.2631(4) 0.1321(5) 0.042(3) Uiso 1.00 1 c . . . H(21) H 0.3644(7) 0.3067(4) 0.0719(5) 0.042(3) Uiso 1.00 1 c . . . H(22) H 0.4560(7) 0.3415(4) 0.1393(5) 0.042(3) Uiso 1.00 1 c . . . H(17) H 0.3408(6) 0.2928(4) 0.2927(4) 0.037(2) Uiso 1.00 1 c . . . H(18) H 0.4392(6) 0.2552(4) 0.2693(4) 0.037(2) Uiso 1.00 1 c . . . H(19) H 0.4404(6) 0.3337(4) 0.2751(4) 0.037(2) Uiso 1.00 1 c . . . H(23) H 0.3248(7) 0.4426(4) 0.1635(5) 0.045(3) Uiso 1.00 1 c . . . H(24) H 0.2908(7) 0.4105(4) 0.0810(5) 0.045(3) Uiso 1.00 1 c . . . H(25) H 0.1998(7) 0.4502(4) 0.1102(5) 0.045(3) Uiso 1.00 1 c . . . H(26) H 0.2387(7) 0.3931(4) 0.2670(5) 0.046(3) Uiso 1.00 1 c . . . H(27) H 0.1159(7) 0.3993(4) 0.2101(5) 0.046(3) Uiso 1.00 1 c . . . H(28) H 0.1601(7) 0.3296(4) 0.2466(5) 0.046(3) Uiso 1.00 1 c . . . H(29) H -0.1069(6) -0.0546(4) 0.2543(4) 0.030(2) Uiso 1.00 1 c . . . H(30) H -0.1134(6) -0.0904(4) 0.1184(4) 0.030(2) Uiso 1.00 1 c . . . H(31) H 0.0092(7) 0.2446(4) 0.4012(5) 0.047(3) Uiso 1.00 1 c . . . H(32) H 0.0196(7) 0.2482(4) 0.3167(5) 0.047(3) Uiso 1.00 1 c . . . H(33) H -0.0648(7) 0.1970(4) 0.3376(5) 0.047(3) Uiso 1.00 1 c . . . H(34) H 0.2797(7) 0.1663(5) 0.4127(5) 0.052(3) Uiso 1.00 1 c . . . H(35) H 0.2299(7) 0.2300(5) 0.3641(5) 0.052(3) Uiso 1.00 1 c . . . H(36) H 0.2254(7) 0.2241(5) 0.4497(5) 0.052(3) Uiso 1.00 1 c . . . H(40) H 0.0438(7) 0.1602(4) 0.5181(5) 0.046(3) Uiso 1.00 1 c . . . H(41) H -0.0645(7) 0.1443(4) 0.4500(5) 0.046(3) Uiso 1.00 1 c . . . H(42) H -0.0081(7) 0.0877(4) 0.5084(5) 0.046(3) Uiso 1.00 1 c . . . H(37) H 0.1737(7) 0.0347(4) 0.5041(5) 0.046(3) Uiso 1.00 1 c . . . H(38) H 0.2401(7) 0.0613(4) 0.4470(5) 0.046(3) Uiso 1.00 1 c . . . H(39) H 0.2345(7) 0.1047(4) 0.5183(5) 0.046(3) Uiso 1.00 1 c . . . H(43) H 0.3277(7) 0.1394(5) 0.0302(6) 0.056(3) Uiso 1.00 1 c . . . H(44) H 0.3227(7) 0.1048(5) -0.0486(6) 0.056(3) Uiso 1.00 1 c . . . H(45) H 0.4292(7) 0.1480(5) -0.0066(6) 0.056(3) Uiso 1.00 1 c . . . H(46) H 0.8462(8) 0.1679(6) 0.1956(6) 0.070(4) Uiso 1.00 1 c . . . H(47) H 0.8617(8) 0.1343(6) 0.1206(6) 0.070(4) Uiso 1.00 1 c . . . H(48) H 0.8956(8) 0.2097(6) 0.1386(6) 0.070(4) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni(1) 0.0221(7) 0.0208(7) 0.0187(7) -0.0005(5) 0.0043(5) -0.0022(6) Ni(2) 0.0206(5) 0.0203(5) 0.0197(5) -0.0001(4) 0.0049(3) -0.0013(4) O(1) 0.025(3) 0.031(3) 0.025(3) 0.001(2) 0.003(2) 0.002(2) O(2) 0.033(3) 0.077(5) 0.053(4) 0.007(3) 0.015(3) -0.003(4) O(3) 0.024(3) 0.024(3) 0.027(3) 0.000(2) 0.008(2) 0.000(2) O(4) 0.045(3) 0.022(3) 0.055(4) 0.004(3) -0.008(3) 0.005(3) O(5) 0.036(3) 0.025(3) 0.023(3) -0.004(2) 0.016(2) -0.001(2) O(6) 0.042(3) 0.029(3) 0.029(3) -0.004(2) 0.015(2) 0.002(2) N(1) 0.027(3) 0.020(3) 0.025(3) -0.002(3) 0.008(2) -0.003(3) N(2) 0.017(3) 0.025(3) 0.026(4) 0.001(2) 0.005(2) -0.003(3) N(3) 0.021(3) 0.028(4) 0.025(4) -0.002(2) 0.002(2) 0.003(3) N(13) 0.049(5) 0.062(6) 0.101(8) 0.004(5) 0.016(5) 0.034(6) N(14) 0.054(5) 0.070(6) 0.079(7) 0.022(5) 0.012(5) 0.014(5) N(4) 0.021(3) 0.046(4) 0.039(4) 0.002(3) 0.007(3) 0.000(3) N(5) 0.020(3) 0.024(3) 0.020(3) -0.001(2) 0.005(2) -0.003(2) N(6) 0.019(3) 0.020(3) 0.020(3) -0.002(2) 0.007(2) -0.001(2) N(7) 0.024(3) 0.022(3) 0.022(3) -0.002(2) 0.007(2) -0.001(3) N(8) 0.032(3) 0.023(4) 0.033(4) -0.002(3) 0.005(3) 0.002(3) N(9) 0.020(3) 0.021(3) 0.024(3) -0.001(2) 0.003(2) -0.004(3) N(10) 0.021(3) 0.021(3) 0.023(3) 0.000(2) 0.005(2) -0.003(3) N(11) 0.026(3) 0.025(3) 0.019(3) -0.000(2) 0.008(2) -0.000(3) N(12) 0.027(3) 0.027(3) 0.021(3) -0.002(3) 0.007(2) -0.002(3) C(1) 0.022(4) 0.029(4) 0.024(4) 0.002(3) 0.005(3) -0.002(3) C(2) 0.028(4) 0.040(5) 0.040(5) 0.007(3) 0.013(3) -0.008(4) C(34) 0.048(6) 0.086(8) 0.042(6) 0.014(5) 0.009(4) -0.010(6) C(3) 0.032(4) 0.036(5) 0.027(5) 0.001(3) 0.010(3) -0.012(4) C(4) 0.027(4) 0.028(4) 0.030(5) 0.002(3) 0.006(3) 0.001(3) C(5) 0.025(4) 0.032(4) 0.024(4) -0.001(3) -0.002(3) 0.001(3) C(6) 0.029(5) 0.14(1) 0.041(6) -0.014(6) 0.003(4) -0.004(7) C(7) 0.047(6) 0.12(1) 0.041(6) -0.033(6) -0.013(4) 0.022(6) C(8) 0.060(8) 0.051(8) 0.23(2) 0.017(6) -0.076(9) -0.06(1) C(9) 0.075(8) 0.076(9) 0.076(9) 0.012(6) 0.009(6) 0.004(7) C(10) 0.030(5) 0.12(1) 0.10(1) -0.008(6) 0.010(5) -0.069(8) C(11) 0.023(4) 0.021(4) 0.025(4) 0.000(3) 0.007(3) 0.001(3) C(12) 0.029(4) 0.026(4) 0.026(4) 0.001(3) 0.004(3) 0.002(3) C(13) 0.023(4) 0.028(4) 0.029(4) 0.002(3) 0.002(3) 0.002(3) C(14) 0.027(4) 0.021(4) 0.020(4) -0.001(3) 0.009(3) 0.002(3) C(15) 0.030(4) 0.024(4) 0.024(4) -0.006(3) 0.009(3) 0.000(3) C(16) 0.036(4) 0.020(4) 0.028(4) -0.004(3) 0.005(3) -0.003(3) C(18) 0.037(4) 0.034(5) 0.034(5) -0.012(4) 0.010(3) -0.003(4) C(17) 0.031(4) 0.028(4) 0.033(5) -0.006(3) 0.007(3) -0.003(3) C(19) 0.042(5) 0.031(5) 0.041(5) -0.009(4) 0.007(4) 0.002(4) C(20) 0.044(5) 0.032(5) 0.038(5) 0.001(4) 0.010(4) -0.005(4) C(21) 0.022(4) 0.022(4) 0.022(4) 0.002(3) 0.005(3) 0.001(3) C(22) 0.026(4) 0.023(4) 0.026(4) -0.001(3) 0.009(3) 0.003(3) C(23) 0.023(4) 0.025(4) 0.028(4) -0.003(3) 0.004(3) -0.002(3) C(24) 0.025(4) 0.024(4) 0.019(4) 0.002(3) 0.005(3) 0.003(3) C(25) 0.040(4) 0.027(4) 0.023(4) -0.007(3) 0.014(3) -0.005(3) C(26) 0.032(4) 0.027(4) 0.024(4) -0.003(3) 0.008(3) -0.006(3) C(27) 0.056(5) 0.027(4) 0.036(5) 0.000(4) 0.024(4) -0.001(4) C(28) 0.050(5) 0.048(6) 0.032(5) -0.024(4) 0.017(4) -0.013(4) C(30) 0.051(5) 0.028(4) 0.036(5) -0.004(4) 0.023(4) -0.004(4) C(29) 0.042(5) 0.037(5) 0.037(5) 0.002(4) -0.002(4) -0.006(4) C(31) 0.034(5) 0.049(6) 0.050(6) -0.009(4) 0.012(4) 0.004(5) C(33) 0.048(5) 0.043(5) 0.045(6) 0.010(4) 0.018(4) 0.001(4) C(32) 0.039(5) 0.052(6) 0.049(6) -0.005(4) 0.013(4) 0.005(5) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; Thermal ellipsoids of C6-C9C10 and C5-C7C8 groups are somewhat large (especially for C7 and C8), owing to the presence of conformers on half-chair conformation. However, a disorder model could not improve optimization because of possible parameter interactions. ; 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) N(1) 2.122(5) yes . . Ni(1) N(5) 2.099(6) yes . . Ni(1) N(9) 2.116(6) yes . . Ni(2) O(1) 2.133(4) yes . . Ni(2) O(3) 2.140(5) yes . . Ni(2) O(5) 2.103(5) yes . . Ni(2) N(2) 2.014(6) yes . . Ni(2) N(6) 2.023(5) yes . . Ni(2) N(10) 2.024(6) yes . . O(1) N(3) 1.315(8) yes . . O(2) N(4) 1.27(1) yes . . O(3) N(7) 1.309(7) yes . . O(4) N(8) 1.275(8) yes . . O(5) N(11) 1.303(8) yes . . O(6) N(12) 1.282(8) yes . . N(1) N(2) 1.359(8) yes . . N(1) C(3) 1.35(1) yes . . N(2) C(1) 1.345(9) yes . . N(3) C(4) 1.34(1) yes . . N(3) C(5) 1.508(8) yes . . N(13) C(31) 1.14(1) yes . . N(14) C(33) 1.13(1) yes . . N(4) C(4) 1.36(1) yes . . N(4) C(6) 1.46(1) yes . . N(5) N(6) 1.356(7) yes . . N(5) C(13) 1.357(9) yes . . N(6) C(11) 1.359(9) yes . . N(7) C(14) 1.349(8) yes . . N(7) C(15) 1.500(9) yes . . N(8) C(14) 1.359(9) yes . . N(8) C(16) 1.505(9) yes . . N(9) N(10) 1.348(8) yes . . N(9) C(23) 1.35(1) yes . . N(10) C(21) 1.36(1) yes . . N(11) C(24) 1.352(9) yes . . N(11) C(25) 1.50(1) yes . . N(12) C(24) 1.36(1) yes . . N(12) C(26) 1.516(9) yes . . C(1) C(2) 1.40(1) yes . . C(1) C(4) 1.450(9) yes . . C(2) C(3) 1.37(1) yes . . C(2) H(1) 0.95(1) no . . C(34) C(33) 1.45(1) yes . . C(34) H(46) 0.95(1) no . . C(34) H(47) 0.95(1) no . . C(34) H(48) 0.95(1) no . . C(3) H(2) 0.95(1) no . . C(5) C(6) 1.55(1) yes . . C(5) C(7) 1.47(1) yes . . C(5) C(8) 1.50(1) yes . . C(6) C(9) 1.67(2) yes . . C(6) C(10) 1.41(1) yes . . C(7) H(3) 0.95(1) no . . C(7) H(4) 0.95(1) no . . C(7) H(5) 0.95(1) no . . C(8) H(6) 0.95(1) no . . C(8) H(7) 0.95(1) no . . C(8) H(8) 0.95(1) no . . C(9) H(9) 0.95(1) no . . C(9) H(10) 0.95(1) no . . C(9) H(11) 0.95(1) no . . C(10) H(12) 0.95(1) no . . C(10) H(13) 0.95(1) no . . C(10) H(14) 0.95(1) no . . C(11) C(12) 1.392(9) yes . . C(11) C(14) 1.433(9) yes . . C(12) C(13) 1.37(1) yes . . C(12) H(15) 0.95(1) no . . C(13) H(16) 0.95(1) no . . C(15) C(16) 1.56(1) yes . . C(15) C(18) 1.53(1) yes . . C(15) C(17) 1.52(1) yes . . C(16) C(19) 1.52(1) yes . . C(16) C(20) 1.52(1) yes . . C(18) H(20) 0.95(1) no . . C(18) H(21) 0.95(1) no . . C(18) H(22) 0.95(1) no . . C(17) H(17) 0.95(1) no . . C(17) H(18) 0.95(1) no . . C(17) H(19) 0.95(1) no . . C(19) H(23) 0.95(1) no . . C(19) H(24) 0.95(1) no . . C(19) H(25) 0.95(1) no . . C(20) H(26) 0.95(1) no . . C(20) H(27) 0.95(1) no . . C(20) H(28) 0.95(1) no . . C(21) C(22) 1.41(1) yes . . C(21) C(24) 1.45(1) yes . . C(22) C(23) 1.38(1) yes . . C(22) H(29) 0.95(1) no . . C(23) H(30) 0.95(1) no . . C(25) C(26) 1.57(1) yes . . C(25) C(27) 1.53(1) yes . . C(25) C(28) 1.51(1) yes . . C(26) C(30) 1.51(1) yes . . C(26) C(29) 1.53(1) yes . . C(27) H(31) 0.95(1) no . . C(27) H(32) 0.95(1) no . . C(27) H(33) 0.95(1) no . . C(28) H(34) 0.95(1) no . . C(28) H(35) 0.95(1) no . . C(28) H(36) 0.95(1) no . . C(30) H(40) 0.95(1) no . . C(30) H(41) 0.95(1) no . . C(30) H(42) 0.95(1) no . . C(29) H(37) 0.95(1) no . . C(29) H(38) 0.95(1) no . . C(29) H(39) 0.95(1) no . . C(31) C(32) 1.45(1) yes . . C(32) H(43) 0.95(1) no . . C(32) H(44) 0.95(1) no . . C(32) H(45) 0.95(1) 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 N(1) Ni(1) N(5) 89.8(2) yes . . . N(1) Ni(1) N(9) 90.4(2) yes . . . N(5) Ni(1) N(9) 90.5(2) yes . . . O(1) Ni(2) O(3) 87.8(2) yes . . . O(1) Ni(2) O(5) 87.6(2) yes . . . O(1) Ni(2) N(2) 84.2(2) yes . . . O(1) Ni(2) N(6) 171.4(2) yes . . . O(1) Ni(2) N(10) 96.4(2) yes . . . O(3) Ni(2) O(5) 83.5(2) yes . . . O(3) Ni(2) N(2) 98.7(2) yes . . . O(3) Ni(2) N(6) 84.9(2) yes . . . O(3) Ni(2) N(10) 168.1(2) yes . . . O(5) Ni(2) N(2) 171.5(2) yes . . . O(5) Ni(2) N(6) 95.9(2) yes . . . O(5) Ni(2) N(10) 85.6(2) yes . . . N(2) Ni(2) N(6) 92.5(2) yes . . . N(2) Ni(2) N(10) 92.8(2) yes . . . N(6) Ni(2) N(10) 91.7(2) yes . . . N(3) O(1) Ni(2) 116.3(4) yes . . . N(7) O(3) Ni(2) 118.2(4) yes . . . N(11) O(5) Ni(2) 118.8(4) yes . . . N(2) N(1) C(3) 107.3(5) yes . . . N(2) N(1) Ni(1) 121.0(5) yes . . . C(3) N(1) Ni(1) 130.2(5) yes . . . C(1) N(2) Ni(2) 127.0(5) yes . . . C(1) N(2) N(1) 107.9(6) yes . . . Ni(2) N(2) N(1) 123.9(4) yes . . . C(4) N(3) C(5) 112.3(6) yes . . . C(4) N(3) O(1) 126.9(5) yes . . . C(5) N(3) O(1) 120.6(6) yes . . . C(4) N(4) C(6) 111.9(8) yes . . . C(4) N(4) O(2) 126.1(7) yes . . . C(6) N(4) O(2) 121.8(6) yes . . . N(6) N(5) C(13) 107.4(5) yes . . . N(6) N(5) Ni(1) 122.1(4) yes . . . C(13) N(5) Ni(1) 128.7(5) yes . . . C(11) N(6) Ni(2) 127.5(4) yes . . . C(11) N(6) N(5) 108.2(5) yes . . . Ni(2) N(6) N(5) 123.8(4) yes . . . C(14) N(7) C(15) 111.9(5) yes . . . C(14) N(7) O(3) 126.3(5) yes . . . C(15) N(7) O(3) 120.7(5) yes . . . C(14) N(8) C(16) 111.8(5) yes . . . C(14) N(8) O(4) 125.7(6) yes . . . C(16) N(8) O(4) 122.0(6) yes . . . N(10) N(9) C(23) 107.7(6) yes . . . N(10) N(9) Ni(1) 121.4(5) yes . . . C(23) N(9) Ni(1) 128.1(4) yes . . . C(21) N(10) Ni(2) 127.7(4) yes . . . C(21) N(10) N(9) 108.1(6) yes . . . Ni(2) N(10) N(9) 123.6(5) yes . . . C(24) N(11) C(25) 112.8(6) yes . . . C(24) N(11) O(5) 126.8(6) yes . . . C(25) N(11) O(5) 119.8(6) yes . . . C(24) N(12) C(26) 111.8(6) yes . . . C(24) N(12) O(6) 125.0(6) yes . . . C(26) N(12) O(6) 122.7(6) yes . . . C(2) C(1) C(4) 130.8(7) yes . . . C(2) C(1) N(2) 110.2(6) yes . . . C(4) C(1) N(2) 118.9(7) yes . . . C(3) C(2) H(1) 128(1) no . . . C(3) C(2) C(1) 103.2(7) yes . . . H(1) C(2) C(1) 128.4(8) no . . . C(33) C(34) H(46) 109(1) no . . . C(33) C(34) H(47) 109(1) no . . . C(33) C(34) H(48) 109(1) no . . . H(46) C(34) H(47) 109(1) no . . . H(46) C(34) H(48) 109(1) no . . . H(47) C(34) H(48) 109(1) no . . . H(2) C(3) N(1) 124.3(8) no . . . H(2) C(3) C(2) 124(1) no . . . N(1) C(3) C(2) 111.4(7) yes . . . N(3) C(4) N(4) 109.6(6) yes . . . N(3) C(4) C(1) 125.7(7) yes . . . N(4) C(4) C(1) 124.7(8) yes . . . C(6) C(5) C(7) 114.1(8) yes . . . C(6) C(5) C(8) 112.5(9) yes . . . C(6) C(5) N(3) 100.8(6) yes . . . C(7) C(5) C(8) 111(1) yes . . . C(7) C(5) N(3) 111.1(7) yes . . . C(8) C(5) N(3) 106.1(7) yes . . . C(9) C(6) C(10) 101.0(9) yes . . . C(9) C(6) N(4) 99.4(9) yes . . . C(9) C(6) C(5) 109.5(9) yes . . . C(10) C(6) N(4) 118.1(9) yes . . . C(10) C(6) C(5) 122(1) yes . . . N(4) C(6) C(5) 103.8(6) yes . . . H(3) C(7) H(4) 109(1) no . . . H(3) C(7) H(5) 109(1) no . . . H(3) C(7) C(5) 109(1) no . . . H(4) C(7) H(5) 109(1) no . . . H(4) C(7) C(5) 109(1) no . . . H(5) C(7) C(5) 109(1) no . . . H(6) C(8) H(7) 109(1) no . . . H(6) C(8) H(8) 109(1) no . . . H(6) C(8) C(5) 109(1) no . . . H(7) C(8) H(8) 109(1) no . . . H(7) C(8) C(5) 109(1) no . . . H(8) C(8) C(5) 109(1) no . . . H(9) C(9) H(10) 109(1) no . . . H(9) C(9) H(11) 109(1) no . . . H(9) C(9) C(6) 109(1) no . . . H(10) C(9) H(11) 109(1) no . . . H(10) C(9) C(6) 109(1) no . . . H(11) C(9) C(6) 109(1) no . . . H(12) C(10) H(13) 109(1) no . . . H(12) C(10) H(14) 109(1) no . . . H(12) C(10) C(6) 109(1) no . . . H(13) C(10) H(14) 109(1) no . . . H(13) C(10) C(6) 109(1) no . . . H(14) C(10) C(6) 109(1) no . . . C(12) C(11) C(14) 130.9(7) yes . . . C(12) C(11) N(6) 109.4(6) yes . . . C(14) C(11) N(6) 119.7(5) yes . . . C(13) C(12) H(15) 127.8(8) no . . . C(13) C(12) C(11) 104.4(6) yes . . . H(15) C(12) C(11) 127.8(8) no . . . H(16) C(13) N(5) 124.7(8) no . . . H(16) C(13) C(12) 124.7(8) no . . . N(5) C(13) C(12) 110.5(6) yes . . . N(7) C(14) N(8) 108.6(6) yes . . . N(7) C(14) C(11) 126.6(6) yes . . . N(8) C(14) C(11) 124.8(6) yes . . . C(16) C(15) C(18) 114.0(6) yes . . . C(16) C(15) C(17) 113.9(6) yes . . . C(16) C(15) N(7) 100.9(5) yes . . . C(18) C(15) C(17) 109.7(6) yes . . . C(18) C(15) N(7) 106.1(6) yes . . . C(17) C(15) N(7) 111.7(6) yes . . . C(19) C(16) C(20) 111.0(7) yes . . . C(19) C(16) N(8) 109.2(6) yes . . . C(19) C(16) C(15) 114.8(7) yes . . . C(20) C(16) N(8) 106.6(6) yes . . . C(20) C(16) C(15) 113.6(6) yes . . . N(8) C(16) C(15) 100.7(5) yes . . . H(20) C(18) H(21) 109(1) no . . . H(20) C(18) H(22) 109(1) no . . . H(20) C(18) C(15) 109.5(9) no . . . H(21) C(18) H(22) 109(1) no . . . H(21) C(18) C(15) 109.5(9) no . . . H(22) C(18) C(15) 109.5(9) no . . . H(17) C(17) H(18) 109(1) no . . . H(17) C(17) H(19) 109(1) no . . . H(17) C(17) C(15) 109.5(7) no . . . H(18) C(17) H(19) 109(1) no . . . H(18) C(17) C(15) 109.5(8) no . . . H(19) C(17) C(15) 109.5(8) no . . . H(23) C(19) H(24) 109(1) no . . . H(23) C(19) H(25) 109(1) no . . . H(23) C(19) C(16) 109.5(9) no . . . H(24) C(19) H(25) 109(1) no . . . H(24) C(19) C(16) 109.5(9) no . . . H(25) C(19) C(16) 109.5(9) no . . . H(26) C(20) H(27) 109(1) no . . . H(26) C(20) H(28) 109(1) no . . . H(26) C(20) C(16) 109(1) no . . . H(27) C(20) H(28) 109(1) no . . . H(27) C(20) C(16) 109.5(9) no . . . H(28) C(20) C(16) 109(1) no . . . C(22) C(21) C(24) 131.1(7) yes . . . C(22) C(21) N(10) 109.9(6) yes . . . C(24) C(21) N(10) 118.9(6) yes . . . C(23) C(22) H(29) 128.5(8) no . . . C(23) C(22) C(21) 103.0(7) yes . . . H(29) C(22) C(21) 128.5(8) no . . . H(30) C(23) N(9) 124.4(9) no . . . H(30) C(23) C(22) 124.4(9) no . . . N(9) C(23) C(22) 111.2(6) yes . . . N(11) C(24) N(12) 108.7(6) yes . . . N(11) C(24) C(21) 126.5(7) yes . . . N(12) C(24) C(21) 124.8(7) yes . . . C(26) C(25) C(27) 113.7(7) yes . . . C(26) C(25) C(28) 114.8(6) yes . . . C(26) C(25) N(11) 101.1(6) yes . . . C(27) C(25) C(28) 110.1(6) yes . . . C(27) C(25) N(11) 106.9(6) yes . . . C(28) C(25) N(11) 109.5(7) yes . . . C(30) C(26) C(29) 110.2(7) yes . . . C(30) C(26) N(12) 110.2(6) yes . . . C(30) C(26) C(25) 115.4(6) yes . . . C(29) C(26) N(12) 105.1(6) yes . . . C(29) C(26) C(25) 114.2(7) yes . . . N(12) C(26) C(25) 100.8(6) yes . . . H(31) C(27) H(32) 109(1) no . . . H(31) C(27) H(33) 109(1) no . . . H(31) C(27) C(25) 109.5(8) no . . . H(32) C(27) H(33) 109(1) no . . . H(32) C(27) C(25) 109(1) no . . . H(33) C(27) C(25) 109.5(8) no . . . H(34) C(28) H(35) 109(1) no . . . H(34) C(28) H(36) 109(1) no . . . H(34) C(28) C(25) 109.5(9) no . . . H(35) C(28) H(36) 109(1) no . . . H(35) C(28) C(25) 109.5(8) no . . . H(36) C(28) C(25) 109(1) no . . . H(40) C(30) H(41) 109(1) no . . . H(40) C(30) H(42) 109(1) no . . . H(40) C(30) C(26) 109.4(9) no . . . H(41) C(30) H(42) 109(1) no . . . H(41) C(30) C(26) 109.5(9) no . . . H(42) C(30) C(26) 109.5(9) no . . . H(37) C(29) H(38) 109(1) no . . . H(37) C(29) H(39) 109(1) no . . . H(37) C(29) C(26) 109.5(9) no . . . H(38) C(29) H(39) 109(1) no . . . H(38) C(29) C(26) 109.5(9) no . . . H(39) C(29) C(26) 109.4(9) no . . . C(32) C(31) N(13) 178.1(9) yes . . . N(14) C(33) C(34) 178(1) yes . . . H(43) C(32) H(44) 109(1) no . . . H(43) C(32) H(45) 109(1) no . . . H(43) C(32) C(31) 109(1) no . . . H(44) C(32) H(45) 109(1) no . . . H(44) C(32) C(31) 109.5(9) no . . . H(45) C(32) C(31) 109(1) 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 N(5) Ni(1) N(1) N(2) 59.3(5) yes . . . . N(5) Ni(1) N(1) C(3) -136.9(7) yes . . . . N(9) Ni(1) N(1) N(2) -31.2(5) yes . . . . N(9) Ni(1) N(1) C(3) 132.6(7) yes . . . . N(1) Ni(1) N(5) N(6) -33.4(5) yes . . . . N(1) Ni(1) N(5) C(13) 129.4(7) yes . . . . N(9) Ni(1) N(5) N(6) 57.0(5) yes . . . . N(9) Ni(1) N(5) C(13) -140.2(7) yes . . . . N(1) Ni(1) N(9) N(10) 59.1(5) yes . . . . N(1) Ni(1) N(9) C(23) -141.9(6) yes . . . . N(5) Ni(1) N(9) N(10) -30.7(5) yes . . . . N(5) Ni(1) N(9) C(23) 128.3(6) yes . . . . O(3) Ni(2) O(1) N(3) -53.4(4) yes . . . . O(5) Ni(2) O(1) N(3) -136.9(4) yes . . . . N(2) Ni(2) O(1) N(3) 45.6(4) yes . . . . N(10) Ni(2) O(1) N(3) 137.8(4) yes . . . . O(1) Ni(2) O(3) N(7) -142.6(4) yes . . . . O(5) Ni(2) O(3) N(7) -54.7(4) yes . . . . N(2) Ni(2) O(3) N(7) 133.6(4) yes . . . . N(6) Ni(2) O(3) N(7) 41.9(4) yes . . . . N(10) Ni(2) O(3) N(7) -31.7(9) yes . . . . O(1) Ni(2) O(5) N(11) -55.8(4) yes . . . . O(3) Ni(2) O(5) N(11) -143.8(4) yes . . . . N(6) Ni(2) O(5) N(11) 132.1(4) yes . . . . N(10) Ni(2) O(5) N(11) 40.8(4) yes . . . . O(1) Ni(2) N(2) N(1) 156.4(6) yes . . . . O(1) Ni(2) N(2) C(1) -37.6(6) yes . . . . O(3) Ni(2) N(2) N(1) -116.7(5) yes . . . . O(3) Ni(2) N(2) C(1) 49.3(6) yes . . . . N(6) Ni(2) N(2) N(1) -31.5(5) yes . . . . N(6) Ni(2) N(2) C(1) 134.5(6) yes . . . . N(10) Ni(2) N(2) N(1) 60.3(5) yes . . . . N(10) Ni(2) N(2) C(1) -133.7(6) yes . . . . O(3) Ni(2) N(6) N(5) 157.5(5) yes . . . . O(3) Ni(2) N(6) C(11) -31.9(6) yes . . . . O(5) Ni(2) N(6) N(5) -119.6(5) yes . . . . O(5) Ni(2) N(6) C(11) 51.0(6) yes . . . . N(2) Ni(2) N(6) N(5) 59.0(5) yes . . . . N(2) Ni(2) N(6) C(11) -130.4(6) yes . . . . N(10) Ni(2) N(6) N(5) -33.9(5) yes . . . . N(10) Ni(2) N(6) C(11) 136.7(6) yes . . . . O(1) Ni(2) N(10) N(9) -115.4(5) yes . . . . O(1) Ni(2) N(10) C(21) 55.1(6) yes . . . . O(3) Ni(2) N(10) N(9) 134.6(7) yes . . . . O(3) Ni(2) N(10) C(21) -54(1) yes . . . . O(5) Ni(2) N(10) N(9) 157.5(5) yes . . . . O(5) Ni(2) N(10) C(21) -32.0(5) yes . . . . N(2) Ni(2) N(10) N(9) -30.9(5) yes . . . . N(2) Ni(2) N(10) C(21) 139.6(5) yes . . . . N(6) Ni(2) N(10) N(9) 61.7(5) yes . . . . N(6) Ni(2) N(10) C(21) -127.8(5) yes . . . . Ni(2) O(1) N(3) C(4) -35.7(9) yes . . . . Ni(2) O(1) N(3) C(5) 138.2(5) yes . . . . Ni(2) O(3) N(7) C(14) -34.8(9) yes . . . . Ni(2) O(3) N(7) C(15) 157.9(5) yes . . . . Ni(2) O(5) N(11) C(24) -34.5(8) yes . . . . Ni(2) O(5) N(11) C(25) 155.4(5) yes . . . . Ni(1) N(1) N(2) Ni(2) -24.9(8) yes . . . . Ni(1) N(1) N(2) C(1) 166.8(5) yes . . . . C(3) N(1) N(2) Ni(2) 168.0(5) yes . . . . C(3) N(1) N(2) C(1) -0.3(8) yes . . . . Ni(1) N(1) C(3) C(2) -165.7(6) yes . . . . N(2) N(1) C(3) C(2) -0.2(9) yes . . . . Ni(2) N(2) C(1) C(2) -167.2(6) yes . . . . Ni(2) N(2) C(1) C(4) 14(1) yes . . . . N(1) N(2) C(1) C(2) 0.7(8) yes . . . . N(1) N(2) C(1) C(4) -177.6(6) yes . . . . O(1) N(3) C(4) N(4) 177.7(7) yes . . . . O(1) N(3) C(4) C(1) -3(1) yes . . . . C(5) N(3) C(4) N(4) 3.3(8) yes . . . . C(5) N(3) C(4) C(1) -177.7(7) yes . . . . O(1) N(3) C(5) C(6) 175.4(7) yes . . . . O(1) N(3) C(5) C(7) 54(1) yes . . . . O(1) N(3) C(5) C(8) -67(1) yes . . . . C(4) N(3) C(5) C(6) -9.9(9) yes . . . . C(4) N(3) C(5) C(7) -131.2(8) yes . . . . C(4) N(3) C(5) C(8) 107.6(9) yes . . . . O(2) N(4) C(4) N(3) -179.7(8) yes . . . . O(2) N(4) C(4) C(1) 1(1) yes . . . . C(6) N(4) C(4) N(3) 5.5(9) yes . . . . C(6) N(4) C(4) C(1) -173.4(7) yes . . . . O(2) N(4) C(6) C(5) 173.5(8) yes . . . . O(2) N(4) C(6) C(9) -73(1) yes . . . . O(2) N(4) C(6) C(10) 34(1) yes . . . . C(4) N(4) C(6) C(5) -11(1) yes . . . . C(4) N(4) C(6) C(9) 101.4(8) yes . . . . C(4) N(4) C(6) C(10) -150(1) yes . . . . Ni(1) N(5) N(6) Ni(2) -22.2(8) yes . . . . Ni(1) N(5) N(6) C(11) 165.7(5) yes . . . . C(13) N(5) N(6) Ni(2) 171.8(5) yes . . . . C(13) N(5) N(6) C(11) -0.4(8) yes . . . . Ni(1) N(5) C(13) C(12) -164.9(6) yes . . . . N(6) N(5) C(13) C(12) -0.1(9) yes . . . . Ni(2) N(6) C(11) C(12) -171.1(6) yes . . . . Ni(2) N(6) C(11) C(14) 10(1) yes . . . . N(5) N(6) C(11) C(12) 0.7(9) yes . . . . N(5) N(6) C(11) C(14) -177.3(7) yes . . . . O(3) N(7) C(14) N(8) -178.5(7) yes . . . . O(3) N(7) C(14) C(11) 0(1) yes . . . . C(15) N(7) C(14) N(8) -10.3(9) yes . . . . C(15) N(7) C(14) C(11) 167.3(7) yes . . . . O(3) N(7) C(15) C(16) -169.2(7) yes . . . . O(3) N(7) C(15) C(18) 71.7(8) yes . . . . O(3) N(7) C(15) C(17) -47.9(9) yes . . . . C(14) N(7) C(15) C(16) 21.8(8) yes . . . . C(14) N(7) C(15) C(18) -97.3(7) yes . . . . C(14) N(7) C(15) C(17) 143.2(7) yes . . . . O(4) N(8) C(14) N(7) -179.0(8) yes . . . . O(4) N(8) C(14) C(11) 3(1) yes . . . . C(16) N(8) C(14) N(7) -6.9(9) yes . . . . C(16) N(8) C(14) C(11) 175.4(7) yes . . . . O(4) N(8) C(16) C(15) -167.9(7) yes . . . . O(4) N(8) C(16) C(19) -46(1) yes . . . . O(4) N(8) C(16) C(20) 73.4(9) yes . . . . C(14) N(8) C(16) C(15) 19.8(9) yes . . . . C(14) N(8) C(16) C(19) 141.0(7) yes . . . . C(14) N(8) C(16) C(20) -99.0(7) yes . . . . Ni(1) N(9) N(10) Ni(2) -25.9(7) yes . . . . Ni(1) N(9) N(10) C(21) 162.0(5) yes . . . . C(23) N(9) N(10) Ni(2) 171.4(4) yes . . . . C(23) N(9) N(10) C(21) -0.8(7) yes . . . . Ni(1) N(9) C(23) C(22) -161.1(5) yes . . . . N(10) N(9) C(23) C(22) 0.1(7) yes . . . . Ni(2) N(10) C(21) C(22) -170.5(5) yes . . . . Ni(2) N(10) C(21) C(24) 12.6(9) yes . . . . N(9) N(10) C(21) C(22) 1.2(7) yes . . . . N(9) N(10) C(21) C(24) -175.7(6) yes . . . . O(5) N(11) C(24) N(12) -177.4(6) yes . . . . O(5) N(11) C(24) C(21) 0(1) yes . . . . C(25) N(11) C(24) N(12) -6.7(7) yes . . . . C(25) N(11) C(24) C(21) 171.5(6) yes . . . . O(5) N(11) C(25) C(26) -170.5(5) yes . . . . O(5) N(11) C(25) C(27) 70.3(8) yes . . . . O(5) N(11) C(25) C(28) -49.0(8) yes . . . . C(24) N(11) C(25) C(26) 18.1(7) yes . . . . C(24) N(11) C(25) C(27) -101.1(7) yes . . . . C(24) N(11) C(25) C(28) 139.6(6) yes . . . . O(6) N(12) C(24) N(11) 179.5(6) yes . . . . O(6) N(12) C(24) C(21) 1(1) yes . . . . C(26) N(12) C(24) N(11) -8.7(7) yes . . . . C(26) N(12) C(24) C(21) 173.1(6) yes . . . . O(6) N(12) C(26) C(25) -168.8(6) yes . . . . O(6) N(12) C(26) C(30) -46.5(8) yes . . . . O(6) N(12) C(26) C(29) 72.2(9) yes . . . . C(24) N(12) C(26) C(25) 19.1(7) yes . . . . C(24) N(12) C(26) C(30) 141.5(6) yes . . . . C(24) N(12) C(26) C(29) -99.9(7) yes . . . . N(2) C(1) C(2) C(3) -0.7(9) yes . . . . C(4) C(1) C(2) C(3) 177.3(8) yes . . . . N(2) C(1) C(4) N(3) 17(1) yes . . . . N(2) C(1) C(4) N(4) -163.9(8) yes . . . . C(2) C(1) C(4) N(3) -160.5(8) yes . . . . C(2) C(1) C(4) N(4) 18(1) yes . . . . C(1) C(2) C(3) N(1) 0.6(9) yes . . . . N(3) C(5) C(6) N(4) 11(1) yes . . . . N(3) C(5) C(6) C(9) -93.4(8) yes . . . . N(3) C(5) C(6) C(10) 148(1) yes . . . . C(7) C(5) C(6) N(4) 131.1(8) yes . . . . C(7) C(5) C(6) C(9) 25(1) yes . . . . C(7) C(5) C(6) C(10) -92(1) yes . . . . C(8) C(5) C(6) N(4) -100.7(9) yes . . . . C(8) C(5) C(6) C(9) 154.0(7) yes . . . . C(8) C(5) C(6) C(10) 36(1) yes . . . . N(6) C(11) C(12) C(13) -0.7(9) yes . . . . C(14) C(11) C(12) C(13) 176.9(9) yes . . . . N(6) C(11) C(14) N(7) 15(1) yes . . . . N(6) C(11) C(14) N(8) -167.0(8) yes . . . . C(12) C(11) C(14) N(7) -161.6(8) yes . . . . C(12) C(11) C(14) N(8) 15(1) yes . . . . C(11) C(12) C(13) N(5) 0(1) yes . . . . N(7) C(15) C(16) N(8) -23.0(8) yes . . . . N(7) C(15) C(16) C(19) -140.2(7) yes . . . . N(7) C(15) C(16) C(20) 90.6(7) yes . . . . C(18) C(15) C(16) N(8) 90.2(7) yes . . . . C(18) C(15) C(16) C(19) -27.0(8) yes . . . . C(18) C(15) C(16) C(20) -156.2(6) yes . . . . C(17) C(15) C(16) N(8) -142.8(6) yes . . . . C(17) C(15) C(16) C(19) 100.0(8) yes . . . . C(17) C(15) C(16) C(20) -29.2(9) yes . . . . N(10) C(21) C(22) C(23) -1.1(8) yes . . . . C(24) C(21) C(22) C(23) 175.3(7) yes . . . . N(10) C(21) C(24) N(11) 12(1) yes . . . . N(10) C(21) C(24) N(12) -169.4(6) yes . . . . C(22) C(21) C(24) N(11) -163.4(7) yes . . . . C(22) C(21) C(24) N(12) 14(1) yes . . . . C(21) C(22) C(23) N(9) 0.6(8) yes . . . . N(11) C(25) C(26) N(12) -20.5(7) yes . . . . N(11) C(25) C(26) C(30) -139.2(6) yes . . . . N(11) C(25) C(26) C(29) 91.7(7) yes . . . . C(27) C(25) C(26) N(12) 93.7(7) yes . . . . C(27) C(25) C(26) C(30) -24.9(8) yes . . . . C(27) C(25) C(26) C(29) -154.1(6) yes . . . . C(28) C(25) C(26) N(12) -138.2(7) yes . . . . C(28) C(25) C(26) C(30) 103.1(8) yes . . . . C(28) C(25) C(26) C(29) -26(1) yes . . . . 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) N(1) 2.122(5) yes . 55501 Ni(1) N(1) 2.122(5) yes . 55503 Ni(1) N(2) 3.054(5) yes . 55501 Ni(1) N(2) 3.054(5) yes . 55503 Ni(1) N(5) 2.099(6) yes . 55501 Ni(1) N(5) 2.099(6) yes . 55503 Ni(1) N(6) 3.044(5) yes . 55501 Ni(1) N(6) 3.044(5) yes . 55503 Ni(1) N(9) 2.116(6) yes . 55501 Ni(1) N(9) 2.116(6) yes . 55503 Ni(1) N(10) 3.044(6) yes . 55501 Ni(1) N(10) 3.044(6) yes . 55503 Ni(1) C(3) 3.163(8) yes . 55501 Ni(1) C(3) 3.163(8) yes . 55503 Ni(1) C(13) 3.131(7) yes . 55501 Ni(1) C(13) 3.131(7) yes . 55503 Ni(1) C(23) 3.137(8) yes . 55501 Ni(1) C(23) 3.137(8) yes . 55503 Ni(1) H(2) 3.369(8) no . 55501 Ni(1) H(2) 3.369(8) no . 55503 Ni(1) H(16) 3.336(7) no . 55501 Ni(1) H(16) 3.336(7) no . 55503 Ni(1) H(30) 3.336(8) no . 55501 Ni(1) H(30) 3.336(8) no . 55503 Ni(2) O(1) 2.133(4) yes . 55501 Ni(2) O(3) 2.140(5) yes . 55501 Ni(2) O(5) 2.103(5) yes . 55501 Ni(2) N(1) 2.994(6) yes . 55501 Ni(2) N(2) 2.014(6) yes . 55501 Ni(2) N(3) 2.961(5) yes . 55501 Ni(2) N(5) 2.997(5) yes . 55501 Ni(2) N(6) 2.023(5) yes . 55501 Ni(2) N(7) 2.990(6) yes . 55501 Ni(2) N(9) 2.989(5) yes . 55501 Ni(2) N(10) 2.024(6) yes . 55501 Ni(2) N(11) 2.959(7) yes . 55501 Ni(2) C(1) 3.021(8) yes . 55501 Ni(2) C(4) 3.295(7) yes . 55501 Ni(2) C(11) 3.048(7) yes . 55501 Ni(2) C(14) 3.331(7) yes . 55501 Ni(2) C(21) 3.048(8) yes . 55501 Ni(2) C(24) 3.323(8) yes . 55501 Ni(2) H(43) 3.50(1) no . 55501 O(1) Ni(2) 2.133(4) yes . 55501 O(1) O(3) 2.963(7) yes . 55501 O(1) O(5) 2.934(7) yes . 55501 O(1) N(2) 2.782(8) yes . 55501 O(1) N(4) 3.477(9) yes . 55501 O(1) N(10) 3.099(7) yes . 55501 O(1) N(11) 3.177(8) yes . 55501 O(1) C(1) 2.97(1) yes . 55501 O(1) C(4) 2.37(1) yes . 55501 O(1) C(5) 2.455(8) yes . 55501 O(1) C(7) 2.94(1) yes . 55501 O(1) C(8) 2.97(1) yes . 55501 O(1) C(19) 3.55(1) yes . 54502 O(1) C(21) 3.548(8) yes . 55501 O(1) C(24) 3.445(9) yes . 55501 O(1) H(3) 2.66(1) no . 55501 O(1) H(4) 3.18(1) no . 55501 O(1) H(7) 3.23(1) no . 55501 O(1) H(8) 2.68(1) no . 55501 O(1) H(23) 3.20(1) no . 54502 O(1) H(25) 3.07(1) no . 54502 O(1) H(26) 3.23(1) no . 54502 O(1) H(27) 3.17(1) no . 54502 O(1) H(34) 3.58(1) no . 55501 O(2) N(3) 3.43(1) yes . 55501 O(2) C(1) 2.938(9) yes . 55501 O(2) C(2) 3.041(9) yes . 55501 O(2) C(3) 3.55(1) yes . 65503 O(2) C(4) 2.35(1) yes . 55501 O(2) C(5) 3.59(1) yes . 55501 O(2) C(6) 2.39(1) yes . 55501 O(2) C(9) 2.94(1) yes . 55501 O(2) C(10) 2.88(1) yes . 55501 O(2) H(1) 2.650(9) no . 55501 O(2) H(1) 3.41(1) no . 65503 O(2) H(2) 3.06(1) no . 65503 O(2) H(9) 3.20(2) no . 55501 O(2) H(10) 2.68(1) no . 55501 O(2) H(13) 2.57(1) no . 55501 O(2) H(14) 3.17(1) no . 55501 O(2) H(44) 3.21(1) no . 65503 O(3) Ni(2) 2.140(5) yes . 55501 O(3) O(1) 2.963(7) yes . 55501 O(3) O(5) 2.825(8) yes . 55501 O(3) N(2) 3.154(8) yes . 55501 O(3) N(3) 3.144(7) yes . 55501 O(3) N(6) 2.811(6) yes . 55501 O(3) N(8) 3.468(7) yes . 55501 O(3) C(1) 3.546(9) yes . 55501 O(3) C(4) 3.372(9) yes . 55501 O(3) C(8) 3.41(1) yes . 55501 O(3) C(11) 2.979(7) yes . 55501 O(3) C(14) 2.371(8) yes . 55501 O(3) C(15) 2.444(9) yes . 55501 O(3) C(18) 3.02(1) yes . 55501 O(3) C(17) 2.931(9) yes . 55501 O(3) C(32) 3.56(1) yes . 55501 O(3) H(7) 2.89(1) no . 55501 O(3) H(8) 3.17(2) no . 55501 O(3) H(20) 2.75(1) no . 55501 O(3) H(21) 3.30(1) no . 55501 O(3) H(17) 3.158(9) no . 55501 O(3) H(18) 2.653(8) no . 55501 O(3) H(43) 2.67(1) no . 55501 O(4) N(7) 3.431(7) yes . 55501 O(4) C(11) 2.924(9) yes . 55501 O(4) C(12) 3.012(9) yes . 55501 O(4) C(14) 2.344(9) yes . 55501 O(4) C(15) 3.584(8) yes . 55501 O(4) C(16) 2.434(8) yes . 55501 O(4) C(19) 2.880(9) yes . 55501 O(4) C(20) 3.04(1) yes . 55501 O(4) H(3) 3.36(1) no . 45404 O(4) H(4) 2.94(1) no . 55502 O(4) H(5) 3.16(1) no . 45404 O(4) H(6) 3.51(2) no . 45404 O(4) H(15) 2.599(9) no . 55501 O(4) H(24) 3.05(1) no . 55501 O(4) H(25) 2.629(9) no . 55501 O(4) H(27) 2.78(1) no . 55501 O(4) H(28) 3.32(1) no . 55501 O(4) H(34) 3.558(9) no . 45404 O(5) Ni(2) 2.103(5) yes . 55501 O(5) O(1) 2.934(7) yes . 55501 O(5) O(3) 2.825(8) yes . 55501 O(5) N(6) 3.065(8) yes . 55501 O(5) N(7) 3.042(8) yes . 55501 O(5) N(10) 2.804(7) yes . 55501 O(5) N(12) 3.467(8) yes . 55501 O(5) C(34) 3.42(1) yes . 45501 O(5) C(11) 3.479(9) yes . 55501 O(5) C(14) 3.317(9) yes . 55501 O(5) C(21) 2.994(8) yes . 55501 O(5) C(24) 2.373(9) yes . 55501 O(5) C(25) 2.43(1) yes . 55501 O(5) C(27) 3.01(1) yes . 55501 O(5) C(28) 2.868(9) yes . 55501 O(5) H(28) 3.46(1) no . 55501 O(5) H(32) 2.74(1) no . 55501 O(5) H(33) 3.28(1) no . 55501 O(5) H(34) 3.059(9) no . 55501 O(5) H(35) 2.600(9) no . 55501 O(5) H(46) 3.25(1) no . 45501 O(5) H(47) 3.370(9) no . 45501 O(5) H(48) 3.09(1) no . 45501 O(6) N(11) 3.438(8) yes . 55501 O(6) C(10) 3.32(1) yes . 45501 O(6) C(21) 2.92(1) yes . 55501 O(6) C(22) 3.009(9) yes . 55501 O(6) C(24) 2.34(1) yes . 55501 O(6) C(26) 2.458(9) yes . 55501 O(6) C(30) 2.92(1) yes . 55501 O(6) C(29) 3.028(9) yes . 55501 O(6) H(10) 3.52(1) no . 45501 O(6) H(11) 3.40(1) no . 45501 O(6) H(12) 2.81(1) no . 45501 O(6) H(13) 2.95(1) no . 45501 O(6) H(22) 3.36(1) no . 54502 O(6) H(23) 3.07(1) no . 54502 O(6) H(24) 3.28(1) no . 54502 O(6) H(29) 2.601(9) no . 55501 O(6) H(41) 3.08(1) no . 55501 O(6) H(42) 2.67(1) no . 55501 O(6) H(37) 2.761(9) no . 55501 O(6) H(38) 3.288(9) no . 55501 N(1) Ni(1) 2.122(5) yes . 55501 N(1) Ni(2) 2.994(6) yes . 55501 N(1) N(5) 2.979(8) yes . 55501 N(1) N(5) 2.990(8) yes . 55503 N(1) N(6) 3.108(8) yes . 55501 N(1) N(9) 3.007(9) yes . 55501 N(1) N(9) 2.987(7) yes . 55503 N(1) N(10) 3.369(9) yes . 55501 N(1) C(1) 2.187(8) yes . 55501 N(1) C(2) 2.25(1) yes . 55501 N(1) C(4) 3.555(8) yes . 55501 N(1) C(13) 3.39(1) yes . 55503 N(1) C(23) 3.272(9) yes . 55503 N(1) H(1) 3.17(1) no . 55501 N(1) H(2) 2.04(1) no . 55501 N(1) H(16) 3.12(1) no . 55503 N(1) H(30) 3.119(9) no . 55503 N(1) H(43) 3.22(1) no . 55501 N(1) H(44) 3.22(1) no . 55501 N(2) Ni(1) 3.054(5) yes . 55501 N(2) Ni(1) 3.054(5) yes . 55503 N(2) Ni(1) 3.054(5) yes . 55505 N(2) Ni(2) 2.014(6) yes . 55501 N(2) O(1) 2.782(8) yes . 55501 N(2) O(3) 3.154(8) yes . 55501 N(2) N(3) 2.901(7) yes . 55501 N(2) N(5) 3.346(7) yes . 55501 N(2) N(6) 2.917(8) yes . 55501 N(2) N(9) 3.109(8) yes . 55501 N(2) N(10) 2.925(9) yes . 55501 N(2) C(2) 2.25(1) yes . 55501 N(2) C(3) 2.18(1) yes . 55501 N(2) C(4) 2.408(8) yes . 55501 N(2) H(1) 3.17(1) no . 55501 N(2) H(2) 3.09(1) no . 55501 N(2) H(26) 3.49(1) no . 54502 N(2) H(43) 2.89(1) no . 55501 N(2) H(44) 3.47(1) no . 55501 N(3) Ni(2) 2.961(5) yes . 55501 N(3) O(2) 3.43(1) yes . 55501 N(3) O(3) 3.144(7) yes . 55501 N(3) N(2) 2.901(7) yes . 55501 N(3) N(4) 2.20(1) yes . 55501 N(3) C(1) 2.48(1) yes . 55501 N(3) C(6) 2.35(1) yes . 55501 N(3) C(7) 2.46(1) yes . 55501 N(3) C(8) 2.40(1) yes . 55501 N(3) C(9) 3.27(1) yes . 55501 N(3) H(3) 2.62(1) no . 55501 N(3) H(4) 2.65(1) no . 55501 N(3) H(5) 3.28(1) no . 55501 N(3) H(6) 3.24(1) no . 55501 N(3) H(7) 2.57(1) no . 55501 N(3) H(8) 2.56(2) no . 55501 N(3) H(9) 3.01(1) no . 55501 N(3) H(26) 3.48(1) no . 54502 N(3) H(27) 3.00(1) no . 54502 N(13) C(8) 3.56(1) yes . 45404 N(13) C(27) 3.55(1) yes . 55404 N(13) C(32) 2.59(1) yes . 55501 N(13) H(6) 2.74(1) no . 45404 N(13) H(7) 3.59(1) no . 45404 N(13) H(14) 3.35(2) no . 45404 N(13) H(21) 3.02(1) no . 55501 N(13) H(30) 3.56(1) no . 55503 N(13) H(31) 3.17(1) no . 55404 N(13) H(33) 3.05(1) no . 55404 N(13) H(41) 2.96(1) no . 55404 N(13) H(43) 3.03(1) no . 55501 N(13) H(44) 3.05(1) no . 55501 N(13) H(45) 3.03(1) no . 55501 N(14) C(34) 2.58(1) yes . 55501 N(14) H(2) 3.56(1) no . 65503 N(14) H(20) 2.96(1) no . 55501 N(14) H(31) 3.05(1) no . 55404 N(14) H(36) 2.88(1) no . 55404 N(14) H(40) 2.80(1) no . 55404 N(14) H(45) 2.78(1) no . 55501 N(14) H(46) 3.04(1) no . 55501 N(14) H(47) 3.03(1) no . 55501 N(14) H(48) 3.03(1) no . 55501 N(4) O(1) 3.477(9) yes . 55501 N(4) N(3) 2.20(1) yes . 55501 N(4) C(1) 2.488(8) yes . 55501 N(4) C(2) 3.158(9) yes . 55501 N(4) C(5) 2.37(1) yes . 55501 N(4) C(7) 3.54(1) yes . 55501 N(4) C(8) 3.28(2) yes . 55501 N(4) C(9) 2.39(1) yes . 55501 N(4) C(10) 2.46(1) yes . 55501 N(4) H(1) 3.12(1) no . 55501 N(4) H(4) 3.52(1) no . 55501 N(4) H(7) 3.07(2) no . 55501 N(4) H(9) 2.55(1) no . 55501 N(4) H(10) 2.57(1) no . 55501 N(4) H(11) 3.23(1) no . 55501 N(4) H(12) 3.24(1) no . 55501 N(4) H(13) 2.59(1) no . 55501 N(4) H(14) 2.76(1) no . 55501 N(5) Ni(1) 2.099(6) yes . 55501 N(5) Ni(2) 2.997(5) yes . 55501 N(5) N(1) 2.979(8) yes . 55501 N(5) N(1) 2.990(8) yes . 55503 N(5) N(2) 3.346(7) yes . 55501 N(5) N(9) 2.994(8) yes . 55501 N(5) N(9) 2.967(9) yes . 55503 N(5) N(10) 3.103(8) yes . 55501 N(5) C(34) 3.60(1) yes . 45501 N(5) C(3) 3.362(9) yes . 55503 N(5) C(11) 2.200(9) yes . 55501 N(5) C(12) 2.24(1) yes . 55501 N(5) C(14) 3.553(9) yes . 55501 N(5) C(23) 3.37(1) yes . 55503 N(5) H(2) 3.23(1) no . 55503 N(5) H(15) 3.163(9) no . 55501 N(5) H(16) 2.052(8) no . 55501 N(5) H(30) 3.09(1) no . 55503 N(5) H(47) 2.88(1) no . 45501 N(5) H(48) 3.48(1) no . 45501 N(6) Ni(1) 3.044(5) yes . 55501 N(6) Ni(2) 2.023(5) yes . 55501 N(6) O(3) 2.811(6) yes . 55501 N(6) O(5) 3.065(8) yes . 55501 N(6) N(1) 3.108(8) yes . 55501 N(6) N(2) 2.917(8) yes . 55501 N(6) N(7) 2.928(7) yes . 55501 N(6) N(9) 3.347(8) yes . 55501 N(6) N(10) 2.903(8) yes . 55501 N(6) C(34) 3.52(1) yes . 45501 N(6) C(12) 2.245(9) yes . 55501 N(6) C(13) 2.187(8) yes . 55501 N(6) C(14) 2.414(9) yes . 55501 N(6) H(15) 3.165(9) no . 55501 N(6) H(16) 3.101(8) no . 55501 N(6) H(43) 3.27(1) no . 55501 N(6) H(47) 3.00(1) no . 45501 N(6) H(48) 3.14(1) no . 45501 N(7) Ni(2) 2.990(6) yes . 55501 N(7) O(4) 3.431(7) yes . 55501 N(7) O(5) 3.042(8) yes . 55501 N(7) N(6) 2.928(7) yes . 55501 N(7) N(8) 2.199(8) yes . 55501 N(7) C(11) 2.485(8) yes . 55501 N(7) C(16) 2.357(9) yes . 55501 N(7) C(18) 2.42(1) yes . 55501 N(7) C(17) 2.500(9) yes . 55501 N(7) C(20) 3.19(1) yes . 55501 N(7) H(20) 2.59(1) no . 55501 N(7) H(21) 2.59(1) no . 55501 N(7) H(22) 3.25(1) no . 55501 N(7) H(17) 2.706(9) no . 55501 N(7) H(18) 2.667(8) no . 55501 N(7) H(19) 3.311(9) no . 55501 N(7) H(28) 2.92(1) no . 55501 N(7) H(43) 3.20(1) no . 55501 N(8) O(3) 3.468(7) yes . 55501 N(8) N(7) 2.199(8) yes . 55501 N(8) C(11) 2.473(9) yes . 55501 N(8) C(12) 3.133(9) yes . 55501 N(8) C(15) 2.358(9) yes . 55501 N(8) C(18) 3.20(1) yes . 55501 N(8) C(19) 2.47(1) yes . 55501 N(8) C(20) 2.43(1) yes . 55501 N(8) H(15) 3.080(9) no . 55501 N(8) H(21) 2.93(1) no . 55501 N(8) H(23) 3.29(1) no . 55501 N(8) H(24) 2.64(1) no . 55501 N(8) H(25) 2.65(1) no . 55501 N(8) H(26) 3.26(1) no . 55501 N(8) H(27) 2.59(1) no . 55501 N(8) H(28) 2.60(1) no . 55501 N(9) Ni(1) 2.116(6) yes . 55501 N(9) Ni(2) 2.989(5) yes . 55501 N(9) N(1) 3.007(9) yes . 55501 N(9) N(1) 2.987(7) yes . 55503 N(9) N(2) 3.109(8) yes . 55501 N(9) N(5) 2.994(8) yes . 55501 N(9) N(5) 2.967(9) yes . 55503 N(9) N(6) 3.347(8) yes . 55501 N(9) C(3) 3.384(8) yes . 55503 N(9) C(13) 3.28(1) yes . 55503 N(9) C(21) 2.19(1) yes . 55501 N(9) C(22) 2.25(1) yes . 55501 N(9) C(24) 3.549(9) yes . 55501 N(9) H(2) 3.102(9) no . 55503 N(9) H(16) 3.12(1) no . 55503 N(9) H(19) 3.52(1) no . 54502 N(9) H(29) 3.17(1) no . 55501 N(9) H(30) 2.045(9) no . 55501 N(9) H(47) 3.39(1) no . 45501 N(10) Ni(1) 3.044(6) yes . 55501 N(10) Ni(1) 3.044(6) yes . 55503 N(10) Ni(1) 3.044(6) yes . 55505 N(10) Ni(2) 2.024(6) yes . 55501 N(10) O(1) 3.099(7) yes . 55501 N(10) O(5) 2.804(7) yes . 55501 N(10) N(1) 3.369(9) yes . 55501 N(10) N(2) 2.925(9) yes . 55501 N(10) N(5) 3.103(8) yes . 55501 N(10) N(6) 2.903(8) yes . 55501 N(10) N(11) 2.917(8) yes . 55501 N(10) C(22) 2.26(1) yes . 55501 N(10) C(23) 2.180(9) yes . 55501 N(10) C(24) 2.41(1) yes . 55501 N(10) H(23) 3.38(1) no . 54502 N(10) H(29) 3.18(1) no . 55501 N(10) H(30) 3.092(9) no . 55501 N(10) H(47) 3.01(1) no . 45501 N(11) Ni(2) 2.959(7) yes . 55501 N(11) O(1) 3.177(8) yes . 55501 N(11) O(6) 3.438(8) yes . 55501 N(11) N(10) 2.917(8) yes . 55501 N(11) N(12) 2.203(9) yes . 55501 N(11) C(21) 2.498(9) yes . 55501 N(11) C(26) 2.37(1) yes . 55501 N(11) C(27) 2.44(1) yes . 55501 N(11) C(28) 2.46(1) yes . 55501 N(11) C(29) 3.22(1) yes . 55501 N(11) H(31) 3.26(1) no . 55501 N(11) H(32) 2.61(1) no . 55501 N(11) H(33) 2.60(1) no . 55501 N(11) H(34) 2.635(9) no . 55501 N(11) H(35) 2.64(1) no . 55501 N(11) H(36) 3.28(1) no . 55501 N(11) H(38) 2.97(1) no . 55501 N(11) H(46) 3.20(1) no . 45501 N(12) O(5) 3.467(8) yes . 55501 N(12) N(11) 2.203(9) yes . 55501 N(12) C(10) 3.53(1) yes . 45501 N(12) C(21) 2.49(1) yes . 55501 N(12) C(22) 3.157(9) yes . 55501 N(12) C(25) 2.37(1) yes . 55501 N(12) C(27) 3.25(1) yes . 55501 N(12) C(30) 2.48(1) yes . 55501 N(12) C(29) 2.418(9) yes . 55501 N(12) H(12) 3.13(1) no . 45501 N(12) H(13) 3.11(1) no . 45501 N(12) H(23) 3.04(1) no . 54502 N(12) H(24) 3.57(1) no . 54502 N(12) H(29) 3.118(9) no . 55501 N(12) H(33) 3.00(1) no . 55501 N(12) H(40) 3.30(1) no . 55501 N(12) H(41) 2.66(1) no . 55501 N(12) H(42) 2.66(1) no . 55501 N(12) H(37) 2.581(9) no . 55501 N(12) H(38) 2.581(9) no . 55501 N(12) H(39) 3.254(9) no . 55501 C(1) Ni(2) 3.021(8) yes . 55501 C(1) O(1) 2.97(1) yes . 55501 C(1) O(2) 2.938(9) yes . 55501 C(1) O(3) 3.546(9) yes . 55501 C(1) N(1) 2.187(8) yes . 55501 C(1) N(3) 2.48(1) yes . 55501 C(1) N(4) 2.488(8) yes . 55501 C(1) C(3) 2.17(1) yes . 55501 C(1) C(32) 3.53(1) yes . 55501 C(1) H(1) 2.12(1) no . 55501 C(1) H(2) 3.09(1) no . 55501 C(1) H(26) 3.51(1) no . 54502 C(1) H(43) 2.95(1) no . 55501 C(1) H(44) 3.41(1) no . 55501 C(2) O(2) 3.041(9) yes . 55501 C(2) N(1) 2.25(1) yes . 55501 C(2) N(2) 2.25(1) yes . 55501 C(2) N(4) 3.158(9) yes . 55501 C(2) C(4) 2.59(1) yes . 55501 C(2) C(32) 3.56(1) yes . 55501 C(2) H(1) 3.52(1) no . 65503 C(2) H(2) 2.06(1) no . 55501 C(2) H(43) 3.31(1) no . 55501 C(2) H(44) 3.10(1) no . 55501 C(34) O(5) 3.42(1) yes . 65501 C(34) N(14) 2.58(1) yes . 55501 C(34) N(5) 3.60(1) yes . 65501 C(34) N(6) 3.52(1) yes . 65501 C(34) C(11) 3.59(1) yes . 65501 C(34) H(2) 2.98(1) no . 65503 C(34) H(14) 3.53(2) no . 55501 C(34) H(32) 3.56(1) no . 65501 C(34) H(33) 3.38(1) no . 65501 C(3) Ni(1) 3.163(8) yes . 55501 C(3) Ni(1) 3.163(8) yes . 55503 C(3) Ni(1) 3.163(8) yes . 55505 C(3) O(2) 3.55(1) yes . 65503 C(3) N(2) 2.18(1) yes . 55501 C(3) N(5) 3.362(9) yes . 55503 C(3) N(9) 3.384(8) yes . 55503 C(3) C(1) 2.17(1) yes . 55501 C(3) C(13) 3.55(1) yes . 55503 C(3) C(23) 3.41(1) yes . 55503 C(3) H(1) 2.10(1) no . 55501 C(3) H(16) 3.27(1) no . 55503 C(3) H(30) 3.34(1) no . 55503 C(3) H(43) 3.43(1) no . 55501 C(3) H(44) 2.97(1) no . 55501 C(3) H(47) 3.07(1) no . 65503 C(4) Ni(2) 3.295(7) yes . 55501 C(4) O(1) 2.37(1) yes . 55501 C(4) O(2) 2.35(1) yes . 55501 C(4) O(3) 3.372(9) yes . 55501 C(4) N(1) 3.555(8) yes . 55501 C(4) N(2) 2.408(8) yes . 55501 C(4) C(2) 2.59(1) yes . 55501 C(4) C(5) 2.36(1) yes . 55501 C(4) C(6) 2.34(1) yes . 55501 C(4) C(7) 3.48(1) yes . 55501 C(4) C(8) 3.25(2) yes . 55501 C(4) C(9) 3.19(1) yes . 55501 C(4) C(10) 3.57(1) yes . 55501 C(4) H(1) 2.96(1) no . 55501 C(4) H(4) 3.48(1) no . 55501 C(4) H(7) 3.09(1) no . 55501 C(4) H(9) 2.97(1) no . 55501 C(4) H(10) 3.57(1) no . 55501 C(4) H(27) 3.28(1) no . 54502 C(4) H(43) 3.54(1) no . 55501 C(5) O(1) 2.455(8) yes . 55501 C(5) O(2) 3.59(1) yes . 55501 C(5) N(4) 2.37(1) yes . 55501 C(5) C(4) 2.36(1) yes . 55501 C(5) C(6) 1.55(1) yes . 55501 C(5) C(9) 2.63(1) yes . 55501 C(5) C(10) 2.59(1) yes . 55501 C(5) H(3) 2.00(1) no . 55501 C(5) H(4) 2.00(1) no . 55501 C(5) H(5) 2.00(1) no . 55501 C(5) H(6) 2.02(1) no . 55501 C(5) H(7) 2.02(1) no . 55501 C(5) H(8) 2.02(2) no . 55501 C(5) H(9) 2.74(1) no . 55501 C(5) H(10) 3.43(2) no . 55501 C(5) H(11) 2.89(1) no . 55501 C(5) H(12) 2.81(1) no . 55501 C(5) H(13) 3.37(1) no . 55501 C(5) H(14) 2.79(1) no . 55501 C(5) H(27) 3.59(1) no . 54502 C(6) O(2) 2.39(1) yes . 55501 C(6) N(3) 2.35(1) yes . 55501 C(6) C(4) 2.34(1) yes . 55501 C(6) C(5) 1.55(1) yes . 55501 C(6) C(7) 2.53(2) yes . 55501 C(6) C(8) 2.53(2) yes . 55501 C(6) C(9) 1.67(2) yes . 55501 C(6) H(3) 3.34(2) no . 55501 C(6) H(4) 2.66(2) no . 55501 C(6) H(5) 2.78(2) no . 55501 C(6) H(6) 2.79(2) no . 55501 C(6) H(7) 2.64(2) no . 55501 C(6) H(8) 3.34(2) no . 55501 C(6) H(9) 2.18(2) no . 55501 C(6) H(10) 2.18(2) no . 55501 C(6) H(11) 2.18(2) no . 55501 C(6) H(12) 1.94(1) no . 55501 C(6) H(13) 1.94(1) no . 55501 C(6) H(14) 1.94(2) no . 55501 C(7) O(1) 2.94(1) yes . 55501 C(7) N(3) 2.46(1) yes . 55501 C(7) N(4) 3.54(1) yes . 55501 C(7) C(4) 3.48(1) yes . 55501 C(7) C(6) 2.53(2) yes . 55501 C(7) C(8) 2.45(2) yes . 55501 C(7) C(9) 2.79(2) yes . 55501 C(7) C(10) 3.43(2) yes . 55501 C(7) H(6) 2.63(2) no . 55501 C(7) H(7) 3.27(2) no . 55501 C(7) H(8) 2.65(2) no . 55501 C(7) H(9) 2.73(2) no . 55501 C(7) H(11) 2.66(2) no . 55501 C(7) H(12) 3.27(2) no . 55501 C(7) H(25) 3.04(1) no . 54502 C(7) H(27) 3.28(1) no . 54502 C(8) O(1) 2.97(1) yes . 55501 C(8) O(3) 3.41(1) yes . 55501 C(8) N(3) 2.40(1) yes . 55501 C(8) N(13) 3.56(1) yes . 55504 C(8) N(4) 3.28(2) yes . 55501 C(8) C(4) 3.25(2) yes . 55501 C(8) C(6) 2.53(2) yes . 55501 C(8) C(7) 2.45(2) yes . 55501 C(8) C(10) 2.99(2) yes . 55501 C(8) C(17) 3.47(1) yes . 55501 C(8) H(3) 2.63(2) no . 55501 C(8) H(4) 3.27(2) no . 55501 C(8) H(5) 2.64(2) no . 55501 C(8) H(12) 3.18(2) no . 55501 C(8) H(14) 2.71(2) no . 55501 C(8) H(15) 3.38(2) no . 55504 C(8) H(18) 2.57(1) no . 55501 C(9) O(2) 2.94(1) yes . 55501 C(9) N(3) 3.27(1) yes . 55501 C(9) N(4) 2.39(1) yes . 55501 C(9) C(4) 3.19(1) yes . 55501 C(9) C(5) 2.63(1) yes . 55501 C(9) C(6) 1.67(2) yes . 55501 C(9) C(7) 2.79(2) yes . 55501 C(9) C(10) 2.38(2) yes . 55501 C(9) H(4) 2.37(2) no . 55501 C(9) H(5) 2.98(2) no . 55501 C(9) H(12) 2.49(2) no . 55501 C(9) H(13) 2.49(2) no . 55501 C(9) H(14) 3.26(2) no . 55501 C(9) H(27) 3.39(2) no . 54502 C(9) H(29) 3.33(2) no . 65501 C(10) O(2) 2.88(1) yes . 55501 C(10) O(6) 3.32(1) yes . 65501 C(10) N(4) 2.46(1) yes . 55501 C(10) N(12) 3.53(1) yes . 65501 C(10) C(4) 3.57(1) yes . 55501 C(10) C(5) 2.59(1) yes . 55501 C(10) C(7) 3.43(2) yes . 55501 C(10) C(8) 2.99(2) yes . 55501 C(10) C(9) 2.38(2) yes . 55501 C(10) H(5) 3.30(2) no . 55501 C(10) H(6) 2.86(2) no . 55501 C(10) H(7) 2.97(2) no . 55501 C(10) H(9) 3.21(2) no . 55501 C(10) H(10) 2.56(2) no . 55501 C(10) H(11) 2.56(2) no . 55501 C(10) H(29) 3.47(1) no . 65501 C(10) H(33) 3.48(1) no . 65501 C(10) H(41) 3.47(1) no . 65501 C(10) H(46) 3.28(2) no . 55501 C(11) Ni(2) 3.048(7) yes . 55501 C(11) O(3) 2.979(7) yes . 55501 C(11) O(4) 2.924(9) yes . 55501 C(11) O(5) 3.479(9) yes . 55501 C(11) N(5) 2.200(9) yes . 55501 C(11) N(7) 2.485(8) yes . 55501 C(11) N(8) 2.473(9) yes . 55501 C(11) C(34) 3.59(1) yes . 45501 C(11) C(13) 2.187(9) yes . 55501 C(11) H(15) 2.112(9) no . 55501 C(11) H(16) 3.107(9) no . 55501 C(11) H(43) 3.51(1) no . 55501 C(11) H(47) 3.38(1) no . 45501 C(11) H(48) 2.92(1) no . 45501 C(12) O(4) 3.012(9) yes . 55501 C(12) N(5) 2.24(1) yes . 55501 C(12) N(6) 2.245(9) yes . 55501 C(12) N(8) 3.133(9) yes . 55501 C(12) C(14) 2.569(9) yes . 55501 C(12) C(28) 3.46(1) yes . 45404 C(12) H(16) 2.07(1) no . 55501 C(12) H(17) 3.39(1) no . 45404 C(12) H(34) 3.32(1) no . 45404 C(12) H(35) 3.34(1) no . 45404 C(12) H(36) 3.16(1) no . 45404 C(12) H(47) 3.50(1) no . 45501 C(12) H(48) 3.16(1) no . 45501 C(13) Ni(1) 3.131(7) yes . 55501 C(13) N(1) 3.39(1) yes . 55503 C(13) N(6) 2.187(8) yes . 55501 C(13) N(9) 3.28(1) yes . 55503 C(13) C(3) 3.55(1) yes . 55503 C(13) C(11) 2.187(9) yes . 55501 C(13) C(23) 3.46(1) yes . 55503 C(13) H(2) 3.52(1) no . 55503 C(13) H(15) 2.10(1) no . 55501 C(13) H(17) 3.14(1) no . 45404 C(13) H(19) 3.40(1) no . 45404 C(13) H(30) 3.16(1) no . 55503 C(13) H(35) 3.50(1) no . 45404 C(13) H(36) 3.47(1) no . 45404 C(13) H(47) 3.19(1) no . 45501 C(13) H(48) 3.48(1) no . 45501 C(14) Ni(2) 3.331(7) yes . 55501 C(14) O(3) 2.371(8) yes . 55501 C(14) O(4) 2.344(9) yes . 55501 C(14) O(5) 3.317(9) yes . 55501 C(14) N(5) 3.553(9) yes . 55501 C(14) N(6) 2.414(9) yes . 55501 C(14) C(12) 2.569(9) yes . 55501 C(14) C(15) 2.363(9) yes . 55501 C(14) C(16) 2.37(1) yes . 55501 C(14) C(18) 3.18(1) yes . 55501 C(14) C(19) 3.57(1) yes . 55501 C(14) C(20) 3.21(1) yes . 55501 C(14) H(15) 2.931(9) no . 55501 C(14) H(20) 3.56(1) no . 55501 C(14) H(21) 2.97(1) no . 55501 C(14) H(27) 3.59(1) no . 55501 C(14) H(28) 3.01(1) no . 55501 C(14) H(43) 3.56(1) no . 55501 C(14) H(48) 3.43(1) no . 45501 C(15) O(3) 2.444(9) yes . 55501 C(15) O(4) 3.584(8) yes . 55501 C(15) N(8) 2.358(9) yes . 55501 C(15) C(14) 2.363(9) yes . 55501 C(15) C(16) 1.56(1) yes . 55501 C(15) C(19) 2.59(1) yes . 55501 C(15) C(20) 2.58(1) yes . 55501 C(15) H(20) 2.05(1) no . 55501 C(15) H(21) 2.05(1) no . 55501 C(15) H(22) 2.05(1) no . 55501 C(15) H(17) 2.04(1) no . 55501 C(15) H(18) 2.043(9) no . 55501 C(15) H(19) 2.043(9) no . 55501 C(15) H(23) 2.83(1) no . 55501 C(15) H(24) 2.73(1) no . 55501 C(15) H(25) 3.39(1) no . 55501 C(15) H(26) 2.84(1) no . 55501 C(15) H(27) 3.38(1) no . 55501 C(15) H(28) 2.69(1) no . 55501 C(16) O(4) 2.434(8) yes . 55501 C(16) N(7) 2.357(9) yes . 55501 C(16) C(14) 2.37(1) yes . 55501 C(16) C(15) 1.56(1) yes . 55501 C(16) C(18) 2.59(1) yes . 55501 C(16) C(17) 2.58(1) yes . 55501 C(16) H(20) 3.39(1) no . 55501 C(16) H(21) 2.71(1) no . 55501 C(16) H(22) 2.85(1) no . 55501 C(16) H(17) 2.70(1) no . 55501 C(16) H(18) 3.38(1) no . 55501 C(16) H(19) 2.831(9) no . 55501 C(16) H(23) 2.04(1) no . 55501 C(16) H(24) 2.04(1) no . 55501 C(16) H(25) 2.04(1) no . 55501 C(16) H(26) 2.05(1) no . 55501 C(16) H(27) 2.05(1) no . 55501 C(16) H(28) 2.05(1) no . 55501 C(18) O(3) 3.02(1) yes . 55501 C(18) N(7) 2.42(1) yes . 55501 C(18) N(8) 3.20(1) yes . 55501 C(18) C(14) 3.18(1) yes . 55501 C(18) C(16) 2.59(1) yes . 55501 C(18) C(17) 2.50(1) yes . 55501 C(18) C(19) 2.89(1) yes . 55501 C(18) C(30) 3.41(1) yes . 55404 C(18) H(17) 3.32(1) no . 55501 C(18) H(18) 2.67(1) no . 55501 C(18) H(19) 2.67(1) no . 55501 C(18) H(23) 3.07(1) no . 55501 C(18) H(24) 2.54(1) no . 55501 C(18) H(40) 2.94(1) no . 55404 C(18) H(41) 3.40(1) no . 55404 C(18) H(42) 3.35(1) no . 55404 C(17) O(3) 2.931(9) yes . 55501 C(17) N(7) 2.500(9) yes . 55501 C(17) C(8) 3.47(1) yes . 55501 C(17) C(16) 2.58(1) yes . 55501 C(17) C(18) 2.50(1) yes . 55501 C(17) C(19) 3.52(1) yes . 55501 C(17) C(20) 2.87(1) yes . 55501 C(17) H(7) 3.02(1) no . 55501 C(17) H(8) 3.13(1) no . 55501 C(17) H(15) 3.59(1) no . 55504 C(17) H(16) 3.16(1) no . 55504 C(17) H(20) 2.68(1) no . 55501 C(17) H(21) 3.31(1) no . 55501 C(17) H(22) 2.67(1) no . 55501 C(17) H(23) 3.38(1) no . 55501 C(17) H(26) 2.70(1) no . 55501 C(17) H(28) 2.83(1) no . 55501 C(17) H(35) 3.29(1) no . 55501 C(19) O(1) 3.55(1) yes . 55502 C(19) O(4) 2.880(9) yes . 55501 C(19) N(8) 2.47(1) yes . 55501 C(19) C(14) 3.57(1) yes . 55501 C(19) C(15) 2.59(1) yes . 55501 C(19) C(18) 2.89(1) yes . 55501 C(19) C(17) 3.52(1) yes . 55501 C(19) C(20) 2.51(1) yes . 55501 C(19) H(3) 3.44(1) no . 55502 C(19) H(4) 3.59(1) no . 55502 C(19) H(21) 2.84(1) no . 55501 C(19) H(22) 2.74(1) no . 55501 C(19) H(19) 3.39(1) no . 55501 C(19) H(26) 2.69(1) no . 55501 C(19) H(27) 2.69(1) no . 55501 C(19) H(28) 3.32(1) no . 55501 C(19) H(37) 3.45(1) no . 55502 C(19) H(38) 3.05(1) no . 55502 C(20) O(4) 3.04(1) yes . 55501 C(20) N(7) 3.19(1) yes . 55501 C(20) N(8) 2.43(1) yes . 55501 C(20) C(14) 3.21(1) yes . 55501 C(20) C(15) 2.58(1) yes . 55501 C(20) C(17) 2.87(1) yes . 55501 C(20) C(19) 2.51(1) yes . 55501 C(20) H(4) 3.44(1) no . 55502 C(20) H(9) 3.36(1) no . 55502 C(20) H(16) 3.58(1) no . 55504 C(20) H(17) 2.49(1) no . 55501 C(20) H(19) 3.09(1) no . 55501 C(20) H(23) 2.71(1) no . 55501 C(20) H(24) 3.32(1) no . 55501 C(20) H(25) 2.67(1) no . 55501 C(21) Ni(2) 3.048(8) yes . 55501 C(21) O(1) 3.548(8) yes . 55501 C(21) O(5) 2.994(8) yes . 55501 C(21) O(6) 2.92(1) yes . 55501 C(21) N(9) 2.19(1) yes . 55501 C(21) N(11) 2.498(9) yes . 55501 C(21) N(12) 2.49(1) yes . 55501 C(21) C(23) 2.18(1) yes . 55501 C(21) H(13) 3.20(1) no . 45501 C(21) H(23) 2.75(1) no . 54502 C(21) H(29) 2.13(1) no . 55501 C(21) H(30) 3.10(1) no . 55501 C(21) H(46) 3.48(1) no . 45501 C(21) H(47) 3.23(1) no . 45501 C(22) O(6) 3.009(9) yes . 55501 C(22) N(9) 2.25(1) yes . 55501 C(22) N(10) 2.26(1) yes . 55501 C(22) N(12) 3.157(9) yes . 55501 C(22) C(24) 2.60(1) yes . 55501 C(22) H(10) 3.29(2) no . 45501 C(22) H(13) 2.94(1) no . 45501 C(22) H(22) 3.48(1) no . 54502 C(22) H(19) 2.99(1) no . 54502 C(22) H(23) 3.10(1) no . 54502 C(22) H(30) 2.07(1) no . 55501 C(23) Ni(1) 3.137(8) yes . 55501 C(23) N(1) 3.272(9) yes . 55503 C(23) N(5) 3.37(1) yes . 55503 C(23) N(10) 2.180(9) yes . 55501 C(23) C(3) 3.41(1) yes . 55503 C(23) C(13) 3.46(1) yes . 55503 C(23) C(21) 2.18(1) yes . 55501 C(23) H(2) 3.10(1) no . 55503 C(23) H(16) 3.40(1) no . 55503 C(23) H(19) 2.84(1) no . 54502 C(23) H(29) 2.11(1) no . 55501 C(23) H(44) 3.24(1) no . 55503 C(24) Ni(2) 3.323(8) yes . 55501 C(24) O(1) 3.445(9) yes . 55501 C(24) O(5) 2.373(9) yes . 55501 C(24) O(6) 2.34(1) yes . 55501 C(24) N(9) 3.549(9) yes . 55501 C(24) N(10) 2.41(1) yes . 55501 C(24) C(22) 2.60(1) yes . 55501 C(24) C(25) 2.38(1) yes . 55501 C(24) C(26) 2.38(1) yes . 55501 C(24) C(27) 3.24(1) yes . 55501 C(24) C(28) 3.56(1) yes . 55501 C(24) C(30) 3.59(1) yes . 55501 C(24) C(29) 3.20(1) yes . 55501 C(24) H(13) 3.23(1) no . 45501 C(24) H(23) 2.87(1) no . 54502 C(24) H(29) 2.97(1) no . 55501 C(24) H(33) 3.05(1) no . 55501 C(24) H(34) 3.58(1) no . 55501 C(24) H(37) 3.58(1) no . 55501 C(24) H(38) 3.00(1) no . 55501 C(24) H(46) 3.29(1) no . 45501 C(25) O(5) 2.43(1) yes . 55501 C(25) N(12) 2.37(1) yes . 55501 C(25) C(24) 2.38(1) yes . 55501 C(25) C(26) 1.57(1) yes . 55501 C(25) C(30) 2.60(1) yes . 55501 C(25) C(29) 2.60(1) yes . 55501 C(25) H(31) 2.06(1) no . 55501 C(25) H(32) 2.06(1) no . 55501 C(25) H(33) 2.06(1) no . 55501 C(25) H(34) 2.04(1) no . 55501 C(25) H(35) 2.04(1) no . 55501 C(25) H(36) 2.04(1) no . 55501 C(25) H(40) 2.83(1) no . 55501 C(25) H(41) 2.75(1) no . 55501 C(25) H(42) 3.40(1) no . 55501 C(25) H(37) 3.40(1) no . 55501 C(25) H(38) 2.72(1) no . 55501 C(25) H(39) 2.86(1) no . 55501 C(26) O(6) 2.458(9) yes . 55501 C(26) N(11) 2.37(1) yes . 55501 C(26) C(24) 2.38(1) yes . 55501 C(26) C(25) 1.57(1) yes . 55501 C(26) C(27) 2.59(1) yes . 55501 C(26) C(28) 2.59(1) yes . 55501 C(26) H(31) 2.84(1) no . 55501 C(26) H(32) 3.40(1) no . 55501 C(26) H(33) 2.72(1) no . 55501 C(26) H(34) 2.73(1) no . 55501 C(26) H(35) 3.40(1) no . 55501 C(26) H(36) 2.83(1) no . 55501 C(26) H(40) 2.03(1) no . 55501 C(26) H(41) 2.03(1) no . 55501 C(26) H(42) 2.03(1) no . 55501 C(26) H(37) 2.05(1) no . 55501 C(26) H(38) 2.05(1) no . 55501 C(26) H(39) 2.05(1) no . 55501 C(27) O(5) 3.01(1) yes . 55501 C(27) N(13) 3.55(1) yes . 45504 C(27) N(11) 2.44(1) yes . 55501 C(27) N(12) 3.25(1) yes . 55501 C(27) C(24) 3.24(1) yes . 55501 C(27) C(26) 2.59(1) yes . 55501 C(27) C(28) 2.50(1) yes . 55501 C(27) C(30) 2.89(1) yes . 55501 C(27) H(34) 3.32(1) no . 55501 C(27) H(35) 2.65(1) no . 55501 C(27) H(36) 2.70(1) no . 55501 C(27) H(40) 3.04(1) no . 55501 C(27) H(41) 2.56(1) no . 55501 C(27) H(46) 3.15(1) no . 45501 C(28) O(5) 2.868(9) yes . 55501 C(28) N(11) 2.46(1) yes . 55501 C(28) C(12) 3.46(1) yes . 55504 C(28) C(24) 3.56(1) yes . 55501 C(28) C(26) 2.59(1) yes . 55501 C(28) C(27) 2.50(1) yes . 55501 C(28) C(30) 3.56(1) yes . 55501 C(28) C(29) 2.89(1) yes . 55501 C(28) H(8) 3.36(2) no . 55501 C(28) H(15) 2.80(1) no . 55504 C(28) H(16) 3.58(1) no . 55504 C(28) H(17) 3.31(1) no . 55501 C(28) H(31) 2.69(1) no . 55501 C(28) H(32) 2.67(1) no . 55501 C(28) H(33) 3.31(1) no . 55501 C(28) H(40) 3.43(1) no . 55501 C(28) H(38) 2.83(1) no . 55501 C(28) H(39) 2.75(1) no . 55501 C(30) O(6) 2.92(1) yes . 55501 C(30) N(12) 2.48(1) yes . 55501 C(30) C(18) 3.41(1) yes . 45504 C(30) C(24) 3.59(1) yes . 55501 C(30) C(25) 2.60(1) yes . 55501 C(30) C(27) 2.89(1) yes . 55501 C(30) C(28) 3.56(1) yes . 55501 C(30) C(29) 2.49(1) yes . 55501 C(30) H(12) 3.41(1) no . 45501 C(30) H(21) 2.97(1) no . 45504 C(30) H(22) 3.11(1) no . 45504 C(30) H(31) 2.74(1) no . 55501 C(30) H(33) 2.84(1) no . 55501 C(30) H(36) 3.44(1) no . 55501 C(30) H(37) 2.66(1) no . 55501 C(30) H(38) 3.31(1) no . 55501 C(30) H(39) 2.68(1) no . 55501 C(29) O(6) 3.028(9) yes . 55501 C(29) N(11) 3.22(1) yes . 55501 C(29) N(12) 2.418(9) yes . 55501 C(29) C(24) 3.20(1) yes . 55501 C(29) C(25) 2.60(1) yes . 55501 C(29) C(28) 2.89(1) yes . 55501 C(29) C(30) 2.49(1) yes . 55501 C(29) H(24) 3.42(1) no . 54502 C(29) H(25) 3.37(1) no . 54502 C(29) H(34) 2.55(1) no . 55501 C(29) H(36) 3.05(1) no . 55501 C(29) H(40) 2.70(1) no . 55501 C(29) H(41) 3.31(1) no . 55501 C(29) H(42) 2.63(1) no . 55501 C(31) H(21) 3.03(1) no . 55501 C(31) H(30) 3.09(1) no . 55503 C(31) H(31) 3.07(1) no . 55404 C(31) H(33) 3.47(1) no . 55404 C(31) H(41) 3.44(1) no . 55404 C(31) H(43) 1.98(1) no . 55501 C(31) H(44) 1.98(1) no . 55501 C(31) H(45) 1.98(1) no . 55501 C(33) H(2) 3.07(1) no . 65503 C(33) H(36) 3.12(1) no . 55404 C(33) H(46) 1.98(1) no . 55501 C(33) H(47) 1.98(1) no . 55501 C(33) H(48) 1.98(1) no . 55501 C(32) O(3) 3.56(1) yes . 55501 C(32) N(13) 2.59(1) yes . 55501 C(32) C(1) 3.53(1) yes . 55501 C(32) C(2) 3.56(1) yes . 55501 C(32) H(1) 3.37(1) no . 65503 C(32) H(20) 3.52(1) no . 55501 C(32) H(21) 3.57(1) no . 55501 C(32) H(30) 3.09(1) no . 55503 C(32) H(31) 3.51(1) no . 55404 H(1) O(2) 2.650(9) no . 55501 H(1) O(2) 3.41(1) no . 65503 H(1) N(1) 3.17(1) no . 55501 H(1) N(2) 3.17(1) no . 55501 H(1) N(4) 3.12(1) no . 55501 H(1) C(1) 2.12(1) no . 55501 H(1) C(2) 3.52(1) no . 65503 H(1) C(3) 2.10(1) no . 55501 H(1) C(4) 2.96(1) no . 55501 H(1) C(32) 3.37(1) no . 65503 H(2) Ni(1) 3.369(8) no . 55501 H(2) O(2) 3.06(1) no . 65503 H(2) N(1) 2.04(1) no . 55501 H(2) N(2) 3.09(1) no . 55501 H(2) N(14) 3.56(1) no . 65503 H(2) N(5) 3.23(1) no . 55503 H(2) N(9) 3.102(9) no . 55503 H(2) C(1) 3.09(1) no . 55501 H(2) C(2) 2.06(1) no . 55501 H(2) C(34) 2.98(1) no . 65503 H(2) C(13) 3.52(1) no . 55503 H(2) C(23) 3.10(1) no . 55503 H(2) C(33) 3.07(1) no . 65503 H(3) O(1) 2.66(1) no . 55501 H(3) O(4) 3.36(1) no . 55504 H(3) N(3) 2.62(1) no . 55501 H(3) C(5) 2.00(1) no . 55501 H(3) C(6) 3.34(2) no . 55501 H(3) C(8) 2.63(2) no . 55501 H(3) C(19) 3.44(1) no . 54502 H(4) O(1) 3.18(1) no . 55501 H(4) O(4) 2.94(1) no . 54502 H(4) N(3) 2.65(1) no . 55501 H(4) N(4) 3.52(1) no . 55501 H(4) C(4) 3.48(1) no . 55501 H(4) C(5) 2.00(1) no . 55501 H(4) C(6) 2.66(2) no . 55501 H(4) C(8) 3.27(2) no . 55501 H(4) C(9) 2.37(2) no . 55501 H(4) C(19) 3.59(1) no . 54502 H(4) C(20) 3.44(1) no . 54502 H(5) O(4) 3.16(1) no . 55504 H(5) N(3) 3.28(1) no . 55501 H(5) C(5) 2.00(1) no . 55501 H(5) C(6) 2.78(2) no . 55501 H(5) C(8) 2.64(2) no . 55501 H(5) C(9) 2.98(2) no . 55501 H(5) C(10) 3.30(2) no . 55501 H(6) O(4) 3.51(2) no . 55504 H(6) N(3) 3.24(1) no . 55501 H(6) N(13) 2.74(1) no . 55504 H(6) C(5) 2.02(1) no . 55501 H(6) C(6) 2.79(2) no . 55501 H(6) C(7) 2.63(2) no . 55501 H(6) C(10) 2.86(2) no . 55501 H(7) O(1) 3.23(1) no . 55501 H(7) O(3) 2.89(1) no . 55501 H(7) N(3) 2.57(1) no . 55501 H(7) N(13) 3.59(1) no . 55504 H(7) N(4) 3.07(2) no . 55501 H(7) C(4) 3.09(1) no . 55501 H(7) C(5) 2.02(1) no . 55501 H(7) C(6) 2.64(2) no . 55501 H(7) C(7) 3.27(2) no . 55501 H(7) C(10) 2.97(2) no . 55501 H(7) C(17) 3.02(1) no . 55501 H(8) O(1) 2.68(1) no . 55501 H(8) O(3) 3.17(2) no . 55501 H(8) N(3) 2.56(2) no . 55501 H(8) C(5) 2.02(2) no . 55501 H(8) C(6) 3.34(2) no . 55501 H(8) C(7) 2.65(2) no . 55501 H(8) C(17) 3.13(1) no . 55501 H(8) C(28) 3.36(2) no . 55501 H(9) O(2) 3.20(2) no . 55501 H(9) N(3) 3.01(1) no . 55501 H(9) N(4) 2.55(1) no . 55501 H(9) C(4) 2.97(1) no . 55501 H(9) C(5) 2.74(1) no . 55501 H(9) C(6) 2.18(2) no . 55501 H(9) C(7) 2.73(2) no . 55501 H(9) C(10) 3.21(2) no . 55501 H(9) C(20) 3.36(1) no . 54502 H(10) O(2) 2.68(1) no . 55501 H(10) O(6) 3.52(1) no . 65501 H(10) N(4) 2.57(1) no . 55501 H(10) C(4) 3.57(1) no . 55501 H(10) C(5) 3.43(2) no . 55501 H(10) C(6) 2.18(2) no . 55501 H(10) C(10) 2.56(2) no . 55501 H(10) C(22) 3.29(2) no . 65501 H(11) O(6) 3.40(1) no . 65501 H(11) N(4) 3.23(1) no . 55501 H(11) C(5) 2.89(1) no . 55501 H(11) C(6) 2.18(2) no . 55501 H(11) C(7) 2.66(2) no . 55501 H(11) C(10) 2.56(2) no . 55501 H(12) O(6) 2.81(1) no . 65501 H(12) N(4) 3.24(1) no . 55501 H(12) N(12) 3.13(1) no . 65501 H(12) C(5) 2.81(1) no . 55501 H(12) C(6) 1.94(1) no . 55501 H(12) C(7) 3.27(2) no . 55501 H(12) C(8) 3.18(2) no . 55501 H(12) C(9) 2.49(2) no . 55501 H(12) C(30) 3.41(1) no . 65501 H(13) O(2) 2.57(1) no . 55501 H(13) O(6) 2.95(1) no . 65501 H(13) N(4) 2.59(1) no . 55501 H(13) N(12) 3.11(1) no . 65501 H(13) C(5) 3.37(1) no . 55501 H(13) C(6) 1.94(1) no . 55501 H(13) C(9) 2.49(2) no . 55501 H(13) C(21) 3.20(1) no . 65501 H(13) C(22) 2.94(1) no . 65501 H(13) C(24) 3.23(1) no . 65501 H(14) O(2) 3.17(1) no . 55501 H(14) N(13) 3.35(2) no . 55504 H(14) N(4) 2.76(1) no . 55501 H(14) C(34) 3.53(2) no . 55501 H(14) C(5) 2.79(1) no . 55501 H(14) C(6) 1.94(2) no . 55501 H(14) C(8) 2.71(2) no . 55501 H(14) C(9) 3.26(2) no . 55501 H(15) O(4) 2.599(9) no . 55501 H(15) N(5) 3.163(9) no . 55501 H(15) N(6) 3.165(9) no . 55501 H(15) N(8) 3.080(9) no . 55501 H(15) C(8) 3.38(2) no . 45404 H(15) C(11) 2.112(9) no . 55501 H(15) C(13) 2.10(1) no . 55501 H(15) C(14) 2.931(9) no . 55501 H(15) C(17) 3.59(1) no . 45404 H(15) C(28) 2.80(1) no . 45404 H(16) Ni(1) 3.336(7) no . 55501 H(16) N(1) 3.12(1) no . 55503 H(16) N(5) 2.052(8) no . 55501 H(16) N(6) 3.101(8) no . 55501 H(16) N(9) 3.12(1) no . 55503 H(16) C(3) 3.27(1) no . 55503 H(16) C(11) 3.107(9) no . 55501 H(16) C(12) 2.07(1) no . 55501 H(16) C(17) 3.16(1) no . 45404 H(16) C(20) 3.58(1) no . 45404 H(16) C(23) 3.40(1) no . 55503 H(16) C(28) 3.58(1) no . 45404 H(20) O(3) 2.75(1) no . 55501 H(20) N(14) 2.96(1) no . 55501 H(20) N(7) 2.59(1) no . 55501 H(20) C(14) 3.56(1) no . 55501 H(20) C(15) 2.05(1) no . 55501 H(20) C(16) 3.39(1) no . 55501 H(20) C(17) 2.68(1) no . 55501 H(20) C(32) 3.52(1) no . 55501 H(21) O(3) 3.30(1) no . 55501 H(21) N(13) 3.02(1) no . 55501 H(21) N(7) 2.59(1) no . 55501 H(21) N(8) 2.93(1) no . 55501 H(21) C(14) 2.97(1) no . 55501 H(21) C(15) 2.05(1) no . 55501 H(21) C(16) 2.71(1) no . 55501 H(21) C(17) 3.31(1) no . 55501 H(21) C(19) 2.84(1) no . 55501 H(21) C(30) 2.97(1) no . 55404 H(21) C(31) 3.03(1) no . 55501 H(21) C(32) 3.57(1) no . 55501 H(22) O(6) 3.36(1) no . 55502 H(22) N(7) 3.25(1) no . 55501 H(22) C(15) 2.05(1) no . 55501 H(22) C(16) 2.85(1) no . 55501 H(22) C(17) 2.67(1) no . 55501 H(22) C(19) 2.74(1) no . 55501 H(22) C(22) 3.48(1) no . 55502 H(22) C(30) 3.11(1) no . 55404 H(17) O(3) 3.158(9) no . 55501 H(17) N(7) 2.706(9) no . 55501 H(17) C(12) 3.39(1) no . 55504 H(17) C(13) 3.14(1) no . 55504 H(17) C(15) 2.04(1) no . 55501 H(17) C(16) 2.70(1) no . 55501 H(17) C(18) 3.32(1) no . 55501 H(17) C(20) 2.49(1) no . 55501 H(17) C(28) 3.31(1) no . 55501 H(18) O(3) 2.653(8) no . 55501 H(18) N(7) 2.667(8) no . 55501 H(18) C(8) 2.57(1) no . 55501 H(18) C(15) 2.043(9) no . 55501 H(18) C(16) 3.38(1) no . 55501 H(18) C(18) 2.67(1) no . 55501 H(19) N(7) 3.311(9) no . 55501 H(19) N(9) 3.52(1) no . 55502 H(19) C(13) 3.40(1) no . 55504 H(19) C(15) 2.043(9) no . 55501 H(19) C(16) 2.831(9) no . 55501 H(19) C(18) 2.67(1) no . 55501 H(19) C(19) 3.39(1) no . 55501 H(19) C(20) 3.09(1) no . 55501 H(19) C(22) 2.99(1) no . 55502 H(19) C(23) 2.84(1) no . 55502 H(23) O(1) 3.20(1) no . 55502 H(23) O(6) 3.07(1) no . 55502 H(23) N(8) 3.29(1) no . 55501 H(23) N(10) 3.38(1) no . 55502 H(23) N(12) 3.04(1) no . 55502 H(23) C(15) 2.83(1) no . 55501 H(23) C(16) 2.04(1) no . 55501 H(23) C(18) 3.07(1) no . 55501 H(23) C(17) 3.38(1) no . 55501 H(23) C(20) 2.71(1) no . 55501 H(23) C(21) 2.75(1) no . 55502 H(23) C(22) 3.10(1) no . 55502 H(23) C(24) 2.87(1) no . 55502 H(24) O(4) 3.05(1) no . 55501 H(24) O(6) 3.28(1) no . 55502 H(24) N(8) 2.64(1) no . 55501 H(24) N(12) 3.57(1) no . 55502 H(24) C(15) 2.73(1) no . 55501 H(24) C(16) 2.04(1) no . 55501 H(24) C(18) 2.54(1) no . 55501 H(24) C(20) 3.32(1) no . 55501 H(24) C(29) 3.42(1) no . 55502 H(25) O(1) 3.07(1) no . 55502 H(25) O(4) 2.629(9) no . 55501 H(25) N(8) 2.65(1) no . 55501 H(25) C(7) 3.04(1) no . 55502 H(25) C(15) 3.39(1) no . 55501 H(25) C(16) 2.04(1) no . 55501 H(25) C(20) 2.67(1) no . 55501 H(25) C(29) 3.37(1) no . 55502 H(26) O(1) 3.23(1) no . 55502 H(26) N(2) 3.49(1) no . 55502 H(26) N(3) 3.48(1) no . 55502 H(26) N(8) 3.26(1) no . 55501 H(26) C(1) 3.51(1) no . 55502 H(26) C(15) 2.84(1) no . 55501 H(26) C(16) 2.05(1) no . 55501 H(26) C(17) 2.70(1) no . 55501 H(26) C(19) 2.69(1) no . 55501 H(27) O(1) 3.17(1) no . 55502 H(27) O(4) 2.78(1) no . 55501 H(27) N(3) 3.00(1) no . 55502 H(27) N(8) 2.59(1) no . 55501 H(27) C(4) 3.28(1) no . 55502 H(27) C(5) 3.59(1) no . 55502 H(27) C(7) 3.28(1) no . 55502 H(27) C(9) 3.39(2) no . 55502 H(27) C(14) 3.59(1) no . 55501 H(27) C(15) 3.38(1) no . 55501 H(27) C(16) 2.05(1) no . 55501 H(27) C(19) 2.69(1) no . 55501 H(28) O(4) 3.32(1) no . 55501 H(28) O(5) 3.46(1) no . 55501 H(28) N(7) 2.92(1) no . 55501 H(28) N(8) 2.60(1) no . 55501 H(28) C(14) 3.01(1) no . 55501 H(28) C(15) 2.69(1) no . 55501 H(28) C(16) 2.05(1) no . 55501 H(28) C(17) 2.83(1) no . 55501 H(28) C(19) 3.32(1) no . 55501 H(29) O(6) 2.601(9) no . 55501 H(29) N(9) 3.17(1) no . 55501 H(29) N(10) 3.18(1) no . 55501 H(29) N(12) 3.118(9) no . 55501 H(29) C(9) 3.33(2) no . 45501 H(29) C(10) 3.47(1) no . 45501 H(29) C(21) 2.13(1) no . 55501 H(29) C(23) 2.11(1) no . 55501 H(29) C(24) 2.97(1) no . 55501 H(30) Ni(1) 3.336(8) no . 55501 H(30) N(1) 3.119(9) no . 55503 H(30) N(13) 3.56(1) no . 55503 H(30) N(5) 3.09(1) no . 55503 H(30) N(9) 2.045(9) no . 55501 H(30) N(10) 3.092(9) no . 55501 H(30) C(3) 3.34(1) no . 55503 H(30) C(13) 3.16(1) no . 55503 H(30) C(21) 3.10(1) no . 55501 H(30) C(22) 2.07(1) no . 55501 H(30) C(31) 3.09(1) no . 55503 H(30) C(32) 3.09(1) no . 55503 H(31) N(13) 3.17(1) no . 45504 H(31) N(14) 3.05(1) no . 45504 H(31) N(11) 3.26(1) no . 55501 H(31) C(25) 2.06(1) no . 55501 H(31) C(26) 2.84(1) no . 55501 H(31) C(28) 2.69(1) no . 55501 H(31) C(30) 2.74(1) no . 55501 H(31) C(31) 3.07(1) no . 45504 H(31) C(32) 3.51(1) no . 45504 H(32) O(5) 2.74(1) no . 55501 H(32) N(11) 2.61(1) no . 55501 H(32) C(34) 3.56(1) no . 45501 H(32) C(25) 2.06(1) no . 55501 H(32) C(26) 3.40(1) no . 55501 H(32) C(28) 2.67(1) no . 55501 H(33) O(5) 3.28(1) no . 55501 H(33) N(13) 3.05(1) no . 45504 H(33) N(11) 2.60(1) no . 55501 H(33) N(12) 3.00(1) no . 55501 H(33) C(34) 3.38(1) no . 45501 H(33) C(10) 3.48(1) no . 45501 H(33) C(24) 3.05(1) no . 55501 H(33) C(25) 2.06(1) no . 55501 H(33) C(26) 2.72(1) no . 55501 H(33) C(28) 3.31(1) no . 55501 H(33) C(30) 2.84(1) no . 55501 H(33) C(31) 3.47(1) no . 45504 H(34) O(1) 3.58(1) no . 55501 H(34) O(4) 3.558(9) no . 55504 H(34) O(5) 3.059(9) no . 55501 H(34) N(11) 2.635(9) no . 55501 H(34) C(12) 3.32(1) no . 55504 H(34) C(24) 3.58(1) no . 55501 H(34) C(25) 2.04(1) no . 55501 H(34) C(26) 2.73(1) no . 55501 H(34) C(27) 3.32(1) no . 55501 H(34) C(29) 2.55(1) no . 55501 H(35) O(5) 2.600(9) no . 55501 H(35) N(11) 2.64(1) no . 55501 H(35) C(12) 3.34(1) no . 55504 H(35) C(13) 3.50(1) no . 55504 H(35) C(17) 3.29(1) no . 55501 H(35) C(25) 2.04(1) no . 55501 H(35) C(26) 3.40(1) no . 55501 H(35) C(27) 2.65(1) no . 55501 H(36) N(14) 2.88(1) no . 45504 H(36) N(11) 3.28(1) no . 55501 H(36) C(12) 3.16(1) no . 55504 H(36) C(13) 3.47(1) no . 55504 H(36) C(25) 2.04(1) no . 55501 H(36) C(26) 2.83(1) no . 55501 H(36) C(27) 2.70(1) no . 55501 H(36) C(30) 3.44(1) no . 55501 H(36) C(29) 3.05(1) no . 55501 H(36) C(33) 3.12(1) no . 45504 H(40) N(14) 2.80(1) no . 45504 H(40) N(12) 3.30(1) no . 55501 H(40) C(18) 2.94(1) no . 45504 H(40) C(25) 2.83(1) no . 55501 H(40) C(26) 2.03(1) no . 55501 H(40) C(27) 3.04(1) no . 55501 H(40) C(28) 3.43(1) no . 55501 H(40) C(29) 2.70(1) no . 55501 H(41) O(6) 3.08(1) no . 55501 H(41) N(13) 2.96(1) no . 45504 H(41) N(12) 2.66(1) no . 55501 H(41) C(10) 3.47(1) no . 45501 H(41) C(18) 3.40(1) no . 45504 H(41) C(25) 2.75(1) no . 55501 H(41) C(26) 2.03(1) no . 55501 H(41) C(27) 2.56(1) no . 55501 H(41) C(29) 3.31(1) no . 55501 H(41) C(31) 3.44(1) no . 45504 H(42) O(6) 2.67(1) no . 55501 H(42) N(12) 2.66(1) no . 55501 H(42) C(18) 3.35(1) no . 45504 H(42) C(25) 3.40(1) no . 55501 H(42) C(26) 2.03(1) no . 55501 H(42) C(29) 2.63(1) no . 55501 H(37) O(6) 2.761(9) no . 55501 H(37) N(12) 2.581(9) no . 55501 H(37) C(19) 3.45(1) no . 54502 H(37) C(24) 3.58(1) no . 55501 H(37) C(25) 3.40(1) no . 55501 H(37) C(26) 2.05(1) no . 55501 H(37) C(30) 2.66(1) no . 55501 H(38) O(6) 3.288(9) no . 55501 H(38) N(11) 2.97(1) no . 55501 H(38) N(12) 2.581(9) no . 55501 H(38) C(19) 3.05(1) no . 54502 H(38) C(24) 3.00(1) no . 55501 H(38) C(25) 2.72(1) no . 55501 H(38) C(26) 2.05(1) no . 55501 H(38) C(28) 2.83(1) no . 55501 H(38) C(30) 3.31(1) no . 55501 H(39) N(12) 3.254(9) no . 55501 H(39) C(25) 2.86(1) no . 55501 H(39) C(26) 2.05(1) no . 55501 H(39) C(28) 2.75(1) no . 55501 H(39) C(30) 2.68(1) no . 55501 H(43) Ni(2) 3.50(1) no . 55501 H(43) O(3) 2.67(1) no . 55501 H(43) N(1) 3.22(1) no . 55501 H(43) N(2) 2.89(1) no . 55501 H(43) N(13) 3.03(1) no . 55501 H(43) N(6) 3.27(1) no . 55501 H(43) N(7) 3.20(1) no . 55501 H(43) C(1) 2.95(1) no . 55501 H(43) C(2) 3.31(1) no . 55501 H(43) C(3) 3.43(1) no . 55501 H(43) C(4) 3.54(1) no . 55501 H(43) C(11) 3.51(1) no . 55501 H(43) C(14) 3.56(1) no . 55501 H(43) C(31) 1.98(1) no . 55501 H(44) O(2) 3.21(1) no . 65503 H(44) N(1) 3.22(1) no . 55501 H(44) N(2) 3.47(1) no . 55501 H(44) N(13) 3.05(1) no . 55501 H(44) C(1) 3.41(1) no . 55501 H(44) C(2) 3.10(1) no . 55501 H(44) C(3) 2.97(1) no . 55501 H(44) C(23) 3.24(1) no . 55503 H(44) C(31) 1.98(1) no . 55501 H(45) N(13) 3.03(1) no . 55501 H(45) N(14) 2.78(1) no . 55501 H(45) C(31) 1.98(1) no . 55501 H(46) O(5) 3.25(1) no . 65501 H(46) N(14) 3.04(1) no . 55501 H(46) N(11) 3.20(1) no . 65501 H(46) C(10) 3.28(2) no . 55501 H(46) C(21) 3.48(1) no . 65501 H(46) C(24) 3.29(1) no . 65501 H(46) C(27) 3.15(1) no . 65501 H(46) C(33) 1.98(1) no . 55501 H(47) O(5) 3.370(9) no . 65501 H(47) N(14) 3.03(1) no . 55501 H(47) N(5) 2.88(1) no . 65501 H(47) N(6) 3.00(1) no . 65501 H(47) N(9) 3.39(1) no . 65501 H(47) N(10) 3.01(1) no . 65501 H(47) C(3) 3.07(1) no . 65503 H(47) C(11) 3.38(1) no . 65501 H(47) C(12) 3.50(1) no . 65501 H(47) C(13) 3.19(1) no . 65501 H(47) C(21) 3.23(1) no . 65501 H(47) C(33) 1.98(1) no . 55501 H(48) O(5) 3.09(1) no . 65501 H(48) N(14) 3.03(1) no . 55501 H(48) N(5) 3.48(1) no . 65501 H(48) N(6) 3.14(1) no . 65501 H(48) C(11) 2.92(1) no . 65501 H(48) C(12) 3.16(1) no . 65501 H(48) C(13) 3.48(1) no . 65501 H(48) C(14) 3.43(1) no . 65501 H(48) C(33) 1.98(1) no . 55501 Ni(1) Ni(2) 3.659(4) yes . . #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC284742rev.cif' data__[Ni3(pzIN)6]_4(AN) _database_code_depnum_ccdc_archive 'CCDC 284742' _audit_creation_date 2004-11-02 _audit_creation_method 'by CrystalStructure v3.5.1' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C68 H96 N28 Ni3 O6 ' _chemical_formula_moiety 'C60 H84 N24 Ni3 O6, 4(C2 H3 N1) ' _chemical_formula_weight 1577.79 #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 #------------------------------------------------------------------------------ _cell_length_a 13.351(9) _cell_length_b 21.28(1) _cell_length_c 13.82(1) _cell_angle_alpha 90 _cell_angle_beta 96.95(6) _cell_angle_gamma 90 _cell_volume 3897(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 28784 _cell_measurement_theta_min 1.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 90. #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.344 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1664.00 _exptl_absorpt_coefficient_mu 0.785 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; Higashi, T. (1999). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.780 _exptl_absorpt_correction_T_max 0.924 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 58530 _diffrn_reflns_av_R_equivalents 0.109 _diffrn_reflns_theta_max 27.10 _diffrn_measured_fraction_theta_max 0.9806 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.9806 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 17 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using all reflections. The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8683 _reflns_number_gt 4496 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.054 _refine_ls_wR_factor_ref 0.051 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8436 _refine_ls_number_parameters 523 _refine_ls_goodness_of_fit_ref 1.487 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/\s^2^(Fo)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.45 _refine_diff_density_min -1.34 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ni Ni 0.339 1.112 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # 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 0.0000 0.0000 0.0161(3) Uani 1.00 1 d . . . Ni(2) Ni 0.15740(5) 0.10129(3) 0.17282(4) 0.0160(2) Uani 1.00 1 d . . . O(1) O 0.3098(3) 0.0812(1) 0.2338(2) 0.023(1) Uani 1.00 1 d . . . O(2) O 0.2028(3) 0.1940(1) 0.1499(2) 0.021(1) Uani 1.00 1 d . . . O(3) O 0.1334(3) 0.1292(1) 0.3133(2) 0.022(1) Uani 1.00 1 d . . . N(1) N 0.1424(3) 0.0370(2) -0.0221(3) 0.017(1) Uani 1.00 1 d . . . N(2) N 0.2043(3) 0.0648(2) 0.0501(3) 0.016(1) Uani 1.00 1 d . . . N(3) N 0.3779(3) 0.1030(2) 0.1833(3) 0.020(1) Uani 1.00 1 d . . . N(4) N 0.4602(4) 0.1232(2) 0.0549(3) 0.032(1) Uani 1.00 1 d . . . N(5) N -0.0433(3) 0.0880(2) 0.0499(3) 0.019(1) Uani 1.00 1 d . . . N(6) N 0.0234(3) 0.1275(2) 0.0996(3) 0.016(1) Uani 1.00 1 d . . . N(7) N 0.1359(4) 0.2384(2) 0.1719(3) 0.023(1) Uani 1.00 1 d . . . N(8) N -0.0080(4) 0.2925(2) 0.1742(3) 0.026(1) Uani 1.00 1 d . . . N(9) N 0.0583(3) -0.0261(2) 0.1429(3) 0.018(1) Uani 1.00 1 d . . . N(10) N 0.1006(3) 0.0167(2) 0.2072(3) 0.016(1) Uani 1.00 1 d . . . N(11) N 0.1590(3) 0.0875(2) 0.3851(3) 0.019(1) Uani 1.00 1 d . . . N(12) N 0.1710(3) -0.0007(2) 0.4742(2) 0.023(1) Uani 1.00 1 d . . . N(13) N -0.2339(5) 0.1305(3) 0.4109(4) 0.057(2) Uani 1.00 1 d . . . N(14) N -0.2158(5) 0.2925(3) 0.2633(4) 0.063(2) Uani 1.00 1 d . . . C(1) C 0.2961(4) 0.0712(2) 0.0199(3) 0.018(1) Uani 1.00 1 d . . . C(2) C 0.2962(4) 0.0474(2) -0.0751(4) 0.023(2) Uani 1.00 1 d . . . C(3) C 0.1969(4) 0.0267(2) -0.0977(3) 0.022(2) Uani 1.00 1 d . . . C(4) C 0.3792(4) 0.0995(3) 0.0832(3) 0.021(1) Uani 1.00 1 d . . . C(5) C 0.4808(4) 0.1214(2) 0.2293(3) 0.023(1) Uani 1.00 1 d . . . C(6) C 0.5199(4) 0.1546(2) 0.1411(4) 0.027(2) Uani 1.00 1 d . . . C(7) C 0.5362(4) 0.0601(2) 0.2591(4) 0.030(2) Uani 1.00 1 d . . . C(8) C 0.4763(4) 0.1616(3) 0.3188(4) 0.031(2) Uani 1.00 1 d . . . C(9) C 0.6315(4) 0.1487(3) 0.1354(4) 0.038(2) Uani 1.00 1 d . . . C(10) C 0.4891(5) 0.2243(2) 0.1327(4) 0.041(2) Uani 1.00 1 d . . . C(11) C -0.0194(4) 0.1852(2) 0.0999(3) 0.017(1) Uani 1.00 1 d . . . C(12) C -0.1168(4) 0.1836(2) 0.0500(4) 0.025(2) Uani 1.00 1 d . . . C(13) C -0.1284(4) 0.1218(2) 0.0207(3) 0.023(2) Uani 1.00 1 d . . . C(14) C 0.0360(4) 0.2374(2) 0.1484(4) 0.020(2) Uani 1.00 1 d . . . C(15) C 0.1690(4) 0.3017(2) 0.2080(3) 0.023(2) Uani 1.00 1 d . . . C(18) C 0.1970(4) 0.3382(3) 0.1191(4) 0.035(2) Uani 1.00 1 d . . . C(17) C 0.2596(4) 0.2959(2) 0.2861(4) 0.030(2) Uani 1.00 1 d . . . C(16) C 0.0694(5) 0.3246(3) 0.2447(4) 0.033(2) Uani 1.00 1 d . . . C(19) C 0.0541(5) 0.3961(3) 0.2420(4) 0.045(2) Uani 1.00 1 d . . . C(20) C 0.0588(5) 0.3003(3) 0.3482(3) 0.041(2) Uani 1.00 1 d . . . C(21) C 0.1100(4) -0.0102(2) 0.2978(3) 0.016(1) Uani 1.00 1 d . . . C(22) C 0.0740(4) -0.0720(2) 0.2904(3) 0.019(1) Uani 1.00 1 d . . . C(23) C 0.0412(4) -0.0793(2) 0.1919(3) 0.022(2) Uani 1.00 1 d . . . C(24) C 0.1479(4) 0.0257(2) 0.3827(3) 0.017(1) Uani 1.00 1 d . . . C(25) C 0.1817(4) 0.1101(2) 0.4876(3) 0.023(1) Uani 1.00 1 d . . . C(26) C 0.2300(4) 0.0488(2) 0.5346(3) 0.025(2) Uani 1.00 1 d . . . C(27) C 0.0803(4) 0.1261(3) 0.5223(3) 0.031(2) Uani 1.00 1 d . . . C(28) C 0.2479(4) 0.1669(2) 0.4944(3) 0.034(2) Uani 1.00 1 d . . . C(29) C 0.3419(4) 0.0427(3) 0.5198(4) 0.032(2) Uani 1.00 1 d . . . C(30) C 0.2180(4) 0.0428(3) 0.6410(3) 0.034(2) Uani 1.00 1 d . . . C(31) C -0.1770(5) 0.1255(3) 0.3593(4) 0.040(2) Uani 1.00 1 d . . . C(32) C -0.1041(5) 0.1143(3) 0.2910(4) 0.057(2) Uani 1.00 1 d . . . C(33) C -0.2608(5) 0.2948(3) 0.3288(4) 0.040(2) Uani 1.00 1 d . . . C(34) C -0.3165(5) 0.2968(3) 0.4141(4) 0.049(2) Uani 1.00 1 d . . . H(1) H 0.3503(4) 0.0458(2) -0.1137(4) 0.028(2) Uiso 1.00 1 c . . . H(2) H 0.1703(4) 0.0072(2) -0.1571(3) 0.027(2) Uiso 1.00 1 c . . . H(3) H 0.5008(4) 0.0375(2) 0.3036(4) 0.035(2) Uiso 1.00 1 c . . . H(4) H 0.5397(4) 0.0355(2) 0.2024(4) 0.035(2) Uiso 1.00 1 c . . . H(5) H 0.6026(4) 0.0692(2) 0.2889(4) 0.035(2) Uiso 1.00 1 c . . . H(6) H 0.5426(4) 0.1727(3) 0.3465(4) 0.037(2) Uiso 1.00 1 c . . . H(7) H 0.4392(4) 0.1987(3) 0.3001(4) 0.037(2) Uiso 1.00 1 c . . . H(8) H 0.4436(4) 0.1392(3) 0.3654(4) 0.037(2) Uiso 1.00 1 c . . . H(9) H 0.6487(4) 0.1054(3) 0.1340(4) 0.046(2) Uiso 1.00 1 c . . . H(10) H 0.6462(4) 0.1683(3) 0.0770(4) 0.046(2) Uiso 1.00 1 c . . . H(11) H 0.6696(4) 0.1682(3) 0.1898(4) 0.046(2) Uiso 1.00 1 c . . . H(12) H 0.5241(5) 0.2471(2) 0.1855(4) 0.049(2) Uiso 1.00 1 c . . . H(13) H 0.5056(5) 0.2412(2) 0.0729(4) 0.049(2) Uiso 1.00 1 c . . . H(14) H 0.4185(5) 0.2278(2) 0.1348(4) 0.049(2) Uiso 1.00 1 c . . . H(15) H -0.1629(4) 0.2176(2) 0.0385(4) 0.029(2) Uiso 1.00 1 c . . . H(16) H -0.1881(4) 0.1047(2) -0.0139(3) 0.027(2) Uiso 1.00 1 c . . . H(20) H 0.2490(4) 0.3170(3) 0.0909(4) 0.042(2) Uiso 1.00 1 c . . . H(21) H 0.1387(4) 0.3412(3) 0.0726(4) 0.042(2) Uiso 1.00 1 c . . . H(22) H 0.2194(4) 0.3792(3) 0.1386(4) 0.041(2) Uiso 1.00 1 c . . . H(17) H 0.2419(4) 0.2720(2) 0.3396(4) 0.036(2) Uiso 1.00 1 c . . . H(18) H 0.3137(4) 0.2759(2) 0.2595(4) 0.036(2) Uiso 1.00 1 c . . . H(19) H 0.2798(4) 0.3369(2) 0.3078(4) 0.036(2) Uiso 1.00 1 c . . . H(23) H 0.1043(5) 0.4146(3) 0.2878(4) 0.052(2) Uiso 1.00 1 c . . . H(24) H 0.0607(5) 0.4115(3) 0.1786(4) 0.052(2) Uiso 1.00 1 c . . . H(25) H -0.0109(5) 0.4064(3) 0.2587(4) 0.052(2) Uiso 1.00 1 c . . . H(26) H -0.0074(5) 0.3094(3) 0.3626(3) 0.048(2) Uiso 1.00 1 c . . . H(27) H 0.0693(5) 0.2561(3) 0.3503(3) 0.048(2) Uiso 1.00 1 c . . . H(28) H 0.1067(5) 0.3200(3) 0.3949(3) 0.048(2) Uiso 1.00 1 c . . . H(29) H 0.0727(4) -0.1019(2) 0.3413(3) 0.023(2) Uiso 1.00 1 c . . . H(30) H 0.0118(4) -0.1164(2) 0.1626(3) 0.026(2) Uiso 1.00 1 c . . . H(31) H 0.0900(4) 0.1416(3) 0.5872(3) 0.037(2) Uiso 1.00 1 c . . . H(32) H 0.0466(4) 0.1569(3) 0.4806(3) 0.037(2) Uiso 1.00 1 c . . . H(33) H 0.0408(4) 0.0889(3) 0.5199(3) 0.037(2) Uiso 1.00 1 c . . . H(34) H 0.3097(4) 0.1563(2) 0.4709(3) 0.039(2) Uiso 1.00 1 c . . . H(35) H 0.2159(4) 0.1999(2) 0.4560(3) 0.040(2) Uiso 1.00 1 c . . . H(36) H 0.2609(4) 0.1802(2) 0.5604(3) 0.040(2) Uiso 1.00 1 c . . . H(37) H 0.3668(4) 0.0022(3) 0.5392(4) 0.038(2) Uiso 1.00 1 c . . . H(38) H 0.3484(4) 0.0491(3) 0.4528(4) 0.038(2) Uiso 1.00 1 c . . . H(39) H 0.3796(4) 0.0739(3) 0.5576(4) 0.038(2) Uiso 1.00 1 c . . . H(40) H 0.2561(4) 0.0749(3) 0.6764(3) 0.040(2) Uiso 1.00 1 c . . . H(41) H 0.1485(4) 0.0482(3) 0.6478(3) 0.040(2) Uiso 1.00 1 c . . . H(42) H 0.2399(4) 0.0029(3) 0.6658(3) 0.040(2) Uiso 1.00 1 c . . . H(43) H -0.0480(5) 0.0923(3) 0.3237(4) 0.069(3) Uiso 1.00 1 c . . . H(44) H -0.1340(5) 0.0899(3) 0.2376(4) 0.069(3) Uiso 1.00 1 c . . . H(45) H -0.0821(5) 0.1533(3) 0.2677(4) 0.069(3) Uiso 1.00 1 c . . . H(46) H -0.2730(5) 0.3114(3) 0.4689(4) 0.059(2) Uiso 1.00 1 c . . . H(47) H -0.3722(5) 0.3247(3) 0.4014(4) 0.059(3) Uiso 1.00 1 c . . . H(48) H -0.3403(5) 0.2560(3) 0.4271(4) 0.059(2) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni(1) 0.0149(6) 0.0176(5) 0.0154(5) -0.0009(5) -0.0004(4) -0.0008(5) Ni(2) 0.0141(4) 0.0182(3) 0.0152(3) -0.0003(3) 0.0001(3) 0.0005(3) O(1) 0.019(2) 0.032(2) 0.019(2) -0.003(2) 0.002(2) 0.004(2) O(2) 0.020(2) 0.019(2) 0.024(2) 0.001(2) 0.001(2) -0.001(2) O(3) 0.030(2) 0.018(2) 0.016(2) 0.003(2) -0.001(2) 0.002(2) N(1) 0.017(3) 0.018(2) 0.016(2) 0.001(2) 0.000(2) -0.001(2) N(2) 0.010(3) 0.019(2) 0.018(2) 0.002(2) -0.003(2) 0.002(2) N(3) 0.017(3) 0.021(2) 0.022(2) 0.000(2) -0.000(2) 0.005(2) N(4) 0.017(3) 0.048(3) 0.032(3) -0.008(2) 0.004(2) -0.002(2) N(5) 0.019(3) 0.021(2) 0.016(2) 0.000(2) 0.002(2) 0.002(2) N(6) 0.015(3) 0.018(2) 0.013(2) -0.003(2) -0.000(2) -0.001(2) N(7) 0.031(3) 0.018(2) 0.021(2) -0.002(2) 0.004(2) -0.001(2) N(8) 0.035(3) 0.018(2) 0.024(2) 0.003(2) -0.005(2) -0.010(2) N(9) 0.013(3) 0.018(2) 0.022(2) -0.004(2) -0.001(2) -0.001(2) N(10) 0.012(3) 0.021(2) 0.016(2) -0.001(2) -0.002(2) -0.002(2) N(11) 0.022(3) 0.022(2) 0.011(2) 0.002(2) -0.001(2) -0.001(2) N(12) 0.032(3) 0.028(2) 0.007(2) -0.003(2) -0.003(2) 0.002(2) N(13) 0.056(4) 0.072(4) 0.050(3) 0.009(3) 0.028(3) -0.005(3) N(14) 0.087(5) 0.062(4) 0.044(3) 0.005(4) 0.025(4) -0.005(3) C(1) 0.015(3) 0.019(3) 0.020(3) -0.002(2) 0.002(2) 0.003(2) C(2) 0.023(4) 0.024(3) 0.023(3) 0.000(3) 0.010(2) -0.001(3) C(3) 0.029(4) 0.024(3) 0.015(3) 0.005(3) 0.006(2) 0.002(2) C(4) 0.017(3) 0.024(3) 0.020(3) 0.001(3) 0.001(2) -0.000(3) C(5) 0.014(3) 0.028(3) 0.025(3) -0.004(2) -0.005(2) 0.005(3) C(6) 0.025(4) 0.026(3) 0.031(3) -0.010(3) 0.003(3) 0.005(3) C(7) 0.020(4) 0.028(3) 0.038(3) -0.005(3) -0.011(3) 0.004(3) C(8) 0.030(4) 0.031(3) 0.031(3) -0.007(3) -0.001(3) 0.001(3) C(9) 0.021(4) 0.051(4) 0.042(4) -0.009(3) 0.005(3) 0.010(3) C(10) 0.044(5) 0.035(4) 0.043(4) -0.011(3) -0.002(3) 0.013(3) C(11) 0.018(3) 0.017(3) 0.017(3) -0.000(2) 0.003(2) -0.001(2) C(12) 0.023(4) 0.019(3) 0.033(3) 0.005(2) 0.001(3) 0.003(3) C(13) 0.016(3) 0.027(3) 0.024(3) -0.001(2) -0.003(2) 0.001(3) C(14) 0.019(4) 0.016(3) 0.024(3) 0.000(2) 0.003(2) 0.005(2) C(15) 0.032(4) 0.015(3) 0.020(3) -0.005(3) -0.005(2) -0.001(2) C(18) 0.036(4) 0.029(3) 0.039(3) -0.007(3) -0.001(3) -0.003(3) C(17) 0.034(4) 0.026(3) 0.029(3) -0.002(3) -0.005(3) -0.000(3) C(16) 0.042(4) 0.026(3) 0.029(3) 0.004(3) 0.002(3) -0.007(3) C(19) 0.045(4) 0.029(3) 0.056(4) 0.002(3) -0.010(3) -0.009(3) C(20) 0.052(5) 0.047(4) 0.022(3) 0.008(3) -0.004(3) -0.011(3) C(21) 0.010(3) 0.022(3) 0.015(2) 0.004(2) 0.002(2) 0.004(2) C(22) 0.025(3) 0.018(3) 0.015(3) -0.002(2) 0.003(2) 0.005(2) C(23) 0.023(3) 0.021(3) 0.022(3) -0.002(2) 0.001(2) -0.002(2) C(24) 0.010(3) 0.021(3) 0.018(3) 0.001(2) -0.001(2) -0.001(2) C(25) 0.032(4) 0.027(3) 0.009(2) -0.000(3) 0.001(2) -0.000(2) C(26) 0.031(4) 0.027(3) 0.017(3) -0.000(3) -0.003(2) -0.001(3) C(27) 0.046(4) 0.030(3) 0.017(3) 0.008(3) 0.002(3) 0.000(3) C(28) 0.045(4) 0.033(3) 0.021(3) -0.010(3) -0.009(3) -0.006(3) C(29) 0.029(4) 0.036(4) 0.029(3) 0.002(3) -0.006(3) 0.003(3) C(30) 0.050(4) 0.033(3) 0.017(3) 0.001(3) -0.004(3) -0.003(3) C(31) 0.032(4) 0.054(4) 0.033(3) -0.003(3) 0.001(3) 0.001(3) C(32) 0.040(5) 0.102(6) 0.030(3) -0.010(4) 0.005(3) -0.003(4) C(33) 0.049(5) 0.035(4) 0.035(4) 0.001(3) 0.002(3) -0.008(3) C(34) 0.062(5) 0.039(4) 0.047(4) -0.013(4) 0.015(4) -0.011(3) #============================================================================== _computing_data_collection PROCESS-AUTO _computing_cell_refinement PROCESS-AUTO _computing_data_reduction CrystalStructure _computing_structure_solution SIR92 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure Ver. 3.5.1' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ; 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) N(1) 2.114(4) yes . . Ni(1) N(5) 2.101(4) yes . . Ni(1) N(9) 2.108(4) yes . . Ni(2) O(1) 2.149(3) yes . . Ni(2) O(2) 2.098(3) yes . . Ni(2) O(3) 2.092(3) yes . . Ni(2) N(2) 2.032(4) yes . . Ni(2) N(6) 2.024(4) yes . . Ni(2) N(10) 2.031(4) yes . . O(1) N(3) 1.298(5) yes . . O(2) N(7) 1.360(5) yes . . O(3) N(11) 1.344(5) yes . . N(1) N(2) 1.353(5) yes . . N(1) C(3) 1.360(7) yes . . N(2) C(1) 1.348(7) yes . . N(3) C(4) 1.387(6) yes . . N(3) C(5) 1.494(6) yes . . N(4) C(4) 1.296(7) yes . . N(4) C(6) 1.507(6) yes . . N(5) N(6) 1.349(5) yes . . N(5) C(13) 1.364(6) yes . . N(6) C(11) 1.355(6) yes . . N(7) C(14) 1.333(7) yes . . N(7) C(15) 1.486(6) yes . . N(8) C(14) 1.378(7) yes . . N(8) C(16) 1.498(7) yes . . N(9) N(10) 1.348(5) yes . . N(9) C(23) 1.352(6) yes . . N(10) C(21) 1.369(6) yes . . N(11) C(24) 1.324(6) yes . . N(11) C(25) 1.493(6) yes . . N(12) C(24) 1.383(6) yes . . N(12) C(26) 1.507(6) yes . . N(13) C(31) 1.108(9) yes . . N(14) C(33) 1.147(9) yes . . C(1) C(2) 1.407(7) yes . . C(1) C(4) 1.458(7) yes . . C(2) C(3) 1.396(8) yes . . C(2) H(1) 0.950(8) no . . C(3) H(2) 0.950(8) no . . C(5) C(6) 1.553(7) yes . . C(5) C(7) 1.532(7) yes . . C(5) C(8) 1.511(7) yes . . C(6) C(9) 1.507(8) yes . . C(6) C(10) 1.540(7) yes . . C(7) H(3) 0.950(8) no . . C(7) H(4) 0.950(8) no . . C(7) H(5) 0.950(8) no . . C(8) H(6) 0.950(8) no . . C(8) H(7) 0.950(8) no . . C(8) H(8) 0.950(8) no . . C(9) H(9) 0.950(8) no . . C(9) H(10) 0.950(8) no . . C(9) H(11) 0.950(8) no . . C(10) H(12) 0.950(8) no . . C(10) H(13) 0.950(8) no . . C(10) H(14) 0.950(8) no . . C(11) C(12) 1.397(7) yes . . C(11) C(14) 1.453(7) yes . . C(12) C(13) 1.378(7) yes . . C(12) H(15) 0.950(8) no . . C(13) H(16) 0.950(8) no . . C(15) C(18) 1.536(7) yes . . C(15) C(17) 1.526(7) yes . . C(15) C(16) 1.558(8) yes . . C(18) H(20) 0.950(8) no . . C(18) H(21) 0.950(8) no . . C(18) H(22) 0.950(8) no . . C(17) H(17) 0.950(8) no . . C(17) H(18) 0.950(8) no . . C(17) H(19) 0.950(8) no . . C(16) C(19) 1.534(8) yes . . C(16) C(20) 1.543(7) yes . . C(19) H(23) 0.950(8) no . . C(19) H(24) 0.950(8) no . . C(19) H(25) 0.950(8) no . . C(20) H(26) 0.950(8) no . . C(20) H(27) 0.950(8) no . . C(20) H(28) 0.950(8) no . . C(21) C(22) 1.401(7) yes . . C(21) C(24) 1.439(6) yes . . C(22) C(23) 1.388(6) yes . . C(22) H(29) 0.950(8) no . . C(23) H(30) 0.950(8) no . . C(25) C(26) 1.560(7) yes . . C(25) C(27) 1.527(8) yes . . C(25) C(28) 1.494(7) yes . . C(26) C(29) 1.538(8) yes . . C(26) C(30) 1.504(7) yes . . C(27) H(31) 0.950(8) no . . C(27) H(32) 0.950(8) no . . C(27) H(33) 0.950(8) no . . C(28) H(34) 0.950(8) no . . C(28) H(35) 0.950(8) no . . C(28) H(36) 0.950(8) no . . C(29) H(37) 0.950(8) no . . C(29) H(38) 0.950(8) no . . C(29) H(39) 0.950(8) no . . C(30) H(40) 0.950(8) no . . C(30) H(41) 0.950(8) no . . C(30) H(42) 0.950(8) no . . C(31) C(32) 1.455(9) yes . . C(32) H(43) 0.950(8) no . . C(32) H(44) 0.950(8) no . . C(32) H(45) 0.950(8) no . . C(33) C(34) 1.468(9) yes . . C(34) H(46) 0.950(8) no . . C(34) H(47) 0.950(8) no . . C(34) H(48) 0.950(8) no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Ni(1) N(5) 90.2(2) yes . . . N(1) Ni(1) N(9) 89.9(1) yes . . . N(5) Ni(1) N(9) 90.7(1) yes . . . O(1) Ni(2) O(2) 88.2(1) yes . . . O(1) Ni(2) O(3) 86.4(1) yes . . . O(1) Ni(2) N(2) 83.0(1) yes . . . O(1) Ni(2) N(6) 171.3(1) yes . . . O(1) Ni(2) N(10) 95.4(1) yes . . . O(2) Ni(2) O(3) 87.3(1) yes . . . O(2) Ni(2) N(2) 96.3(1) yes . . . O(2) Ni(2) N(6) 85.4(1) yes . . . O(2) Ni(2) N(10) 172.2(2) yes . . . O(3) Ni(2) N(2) 168.7(1) yes . . . O(3) Ni(2) N(6) 99.2(1) yes . . . O(3) Ni(2) N(10) 86.1(1) yes . . . N(2) Ni(2) N(6) 91.8(2) yes . . . N(2) Ni(2) N(10) 91.0(2) yes . . . N(6) Ni(2) N(10) 91.6(2) yes . . . N(3) O(1) Ni(2) 114.1(2) yes . . . N(7) O(2) Ni(2) 114.2(3) yes . . . N(11) O(3) Ni(2) 116.3(2) yes . . . N(2) N(1) C(3) 107.6(4) yes . . . N(2) N(1) Ni(1) 122.4(3) yes . . . C(3) N(1) Ni(1) 128.7(3) yes . . . C(1) N(2) Ni(2) 127.1(3) yes . . . C(1) N(2) N(1) 108.2(4) yes . . . Ni(2) N(2) N(1) 124.1(3) yes . . . C(4) N(3) C(5) 108.4(4) yes . . . C(4) N(3) O(1) 127.7(4) yes . . . C(5) N(3) O(1) 122.2(3) yes . . . C(4) N(4) C(6) 108.3(4) yes . . . N(6) N(5) C(13) 107.3(4) yes . . . N(6) N(5) Ni(1) 122.1(3) yes . . . C(13) N(5) Ni(1) 128.7(3) yes . . . C(11) N(6) Ni(2) 126.5(3) yes . . . C(11) N(6) N(5) 108.2(4) yes . . . Ni(2) N(6) N(5) 124.9(3) yes . . . C(14) N(7) C(15) 110.1(4) yes . . . C(14) N(7) O(2) 126.8(4) yes . . . C(15) N(7) O(2) 121.9(4) yes . . . C(14) N(8) C(16) 105.9(4) yes . . . N(10) N(9) C(23) 108.6(4) yes . . . N(10) N(9) Ni(1) 121.1(3) yes . . . C(23) N(9) Ni(1) 128.6(3) yes . . . C(21) N(10) Ni(2) 126.0(3) yes . . . C(21) N(10) N(9) 107.8(4) yes . . . Ni(2) N(10) N(9) 125.7(3) yes . . . C(24) N(11) C(25) 110.6(4) yes . . . C(24) N(11) O(3) 128.3(4) yes . . . C(25) N(11) O(3) 119.5(4) yes . . . C(24) N(12) C(26) 105.5(4) yes . . . C(2) C(1) C(4) 128.4(5) yes . . . C(2) C(1) N(2) 110.9(4) yes . . . C(4) C(1) N(2) 120.7(4) yes . . . C(3) C(2) H(1) 129.0(6) no . . . C(3) C(2) C(1) 102.4(5) yes . . . H(1) C(2) C(1) 128.6(6) no . . . H(2) C(3) N(1) 123.8(6) no . . . H(2) C(3) C(2) 125.2(6) no . . . N(1) C(3) C(2) 111.0(4) yes . . . N(3) C(4) N(4) 113.1(4) yes . . . N(3) C(4) C(1) 121.3(4) yes . . . N(4) C(4) C(1) 125.6(4) yes . . . C(6) C(5) C(7) 113.7(4) yes . . . C(6) C(5) C(8) 115.8(4) yes . . . C(6) C(5) N(3) 99.5(4) yes . . . C(7) C(5) C(8) 109.1(4) yes . . . C(7) C(5) N(3) 106.3(4) yes . . . C(8) C(5) N(3) 111.8(4) yes . . . C(9) C(6) C(10) 109.5(5) yes . . . C(9) C(6) N(4) 110.7(4) yes . . . C(9) C(6) C(5) 115.5(4) yes . . . C(10) C(6) N(4) 104.9(4) yes . . . C(10) C(6) C(5) 112.7(5) yes . . . N(4) C(6) C(5) 102.9(4) yes . . . H(3) C(7) H(4) 109.5(7) no . . . H(3) C(7) H(5) 109.5(7) no . . . H(3) C(7) C(5) 110.1(6) no . . . H(4) C(7) H(5) 109.5(7) no . . . H(4) C(7) C(5) 108.5(5) no . . . H(5) C(7) C(5) 109.8(5) no . . . H(6) C(8) H(7) 109.5(7) no . . . H(6) C(8) H(8) 109.5(7) no . . . H(6) C(8) C(5) 110.1(6) no . . . H(7) C(8) H(8) 109.5(7) no . . . H(7) C(8) C(5) 108.6(5) no . . . H(8) C(8) C(5) 109.7(6) no . . . H(9) C(9) H(10) 109.5(7) no . . . H(9) C(9) H(11) 109.5(7) no . . . H(9) C(9) C(6) 109.0(6) no . . . H(10) C(9) H(11) 109.5(7) no . . . H(10) C(9) C(6) 108.3(6) no . . . H(11) C(9) C(6) 111.1(6) no . . . H(12) C(10) H(13) 109.5(7) no . . . H(12) C(10) H(14) 109.5(7) no . . . H(12) C(10) C(6) 109.3(6) no . . . H(13) C(10) H(14) 109.5(7) no . . . H(13) C(10) C(6) 109.9(6) no . . . H(14) C(10) C(6) 109.1(6) no . . . C(12) C(11) C(14) 129.7(5) yes . . . C(12) C(11) N(6) 110.1(4) yes . . . C(14) C(11) N(6) 120.2(4) yes . . . C(13) C(12) H(15) 129.0(6) no . . . C(13) C(12) C(11) 103.5(4) yes . . . H(15) C(12) C(11) 127.5(6) no . . . H(16) C(13) N(5) 124.4(6) no . . . H(16) C(13) C(12) 124.8(6) no . . . N(5) C(13) C(12) 110.8(4) yes . . . N(7) C(14) N(8) 111.7(4) yes . . . N(7) C(14) C(11) 124.2(4) yes . . . N(8) C(14) C(11) 124.1(5) yes . . . C(18) C(15) C(17) 111.0(4) yes . . . C(18) C(15) C(16) 113.7(4) yes . . . C(18) C(15) N(7) 106.4(4) yes . . . C(17) C(15) C(16) 115.4(4) yes . . . C(17) C(15) N(7) 110.0(4) yes . . . C(16) C(15) N(7) 99.3(4) yes . . . H(20) C(18) H(21) 109.5(7) no . . . H(20) C(18) H(22) 109.5(7) no . . . H(20) C(18) C(15) 110.4(6) no . . . H(21) C(18) H(22) 109.5(7) no . . . H(21) C(18) C(15) 108.5(6) no . . . H(22) C(18) C(15) 109.6(5) no . . . H(17) C(17) H(18) 109.5(7) no . . . H(17) C(17) H(19) 109.5(7) no . . . H(17) C(17) C(15) 110.1(6) no . . . H(18) C(17) H(19) 109.5(7) no . . . H(18) C(17) C(15) 109.7(5) no . . . H(19) C(17) C(15) 108.7(5) no . . . C(19) C(16) C(20) 109.2(5) yes . . . C(19) C(16) N(8) 110.9(4) yes . . . C(19) C(16) C(15) 114.7(5) yes . . . C(20) C(16) N(8) 108.5(4) yes . . . C(20) C(16) C(15) 112.0(4) yes . . . N(8) C(16) C(15) 101.2(4) yes . . . H(23) C(19) H(24) 109.5(7) no . . . H(23) C(19) H(25) 109.5(7) no . . . H(23) C(19) C(16) 108.3(6) no . . . H(24) C(19) H(25) 109.5(7) no . . . H(24) C(19) C(16) 109.8(6) no . . . H(25) C(19) C(16) 110.3(6) no . . . H(26) C(20) H(27) 109.5(7) no . . . H(26) C(20) H(28) 109.5(7) no . . . H(26) C(20) C(16) 108.5(6) no . . . H(27) C(20) H(28) 109.5(7) no . . . H(27) C(20) C(16) 109.3(5) no . . . H(28) C(20) C(16) 110.6(6) no . . . C(22) C(21) C(24) 129.9(4) yes . . . C(22) C(21) N(10) 109.4(4) yes . . . C(24) C(21) N(10) 120.6(4) yes . . . C(23) C(22) H(29) 128.3(5) no . . . C(23) C(22) C(21) 104.0(4) yes . . . H(29) C(22) C(21) 127.7(5) no . . . H(30) C(23) N(9) 124.7(5) no . . . H(30) C(23) C(22) 125.2(6) no . . . N(9) C(23) C(22) 110.2(4) yes . . . N(11) C(24) N(12) 111.6(4) yes . . . N(11) C(24) C(21) 125.0(4) yes . . . N(12) C(24) C(21) 123.2(4) yes . . . C(26) C(25) C(27) 113.1(4) yes . . . C(26) C(25) C(28) 116.0(4) yes . . . C(26) C(25) N(11) 98.8(4) yes . . . C(27) C(25) C(28) 109.9(4) yes . . . C(27) C(25) N(11) 106.5(4) yes . . . C(28) C(25) N(11) 111.7(4) yes . . . C(29) C(26) C(30) 110.1(4) yes . . . C(29) C(26) N(12) 108.6(4) yes . . . C(29) C(26) C(25) 112.0(4) yes . . . C(30) C(26) N(12) 111.9(4) yes . . . C(30) C(26) C(25) 112.9(4) yes . . . N(12) C(26) C(25) 101.0(4) yes . . . H(31) C(27) H(32) 109.5(7) no . . . H(31) C(27) H(33) 109.5(7) no . . . H(31) C(27) C(25) 110.4(6) no . . . H(32) C(27) H(33) 109.5(7) no . . . H(32) C(27) C(25) 109.7(6) no . . . H(33) C(27) C(25) 108.3(6) no . . . H(34) C(28) H(35) 109.5(7) no . . . H(34) C(28) H(36) 109.5(7) no . . . H(34) C(28) C(25) 108.6(6) no . . . H(35) C(28) H(36) 109.5(7) no . . . H(35) C(28) C(25) 109.9(6) no . . . H(36) C(28) C(25) 109.9(6) no . . . H(37) C(29) H(38) 109.5(7) no . . . H(37) C(29) H(39) 109.5(7) no . . . H(37) C(29) C(26) 110.6(6) no . . . H(38) C(29) H(39) 109.5(7) no . . . H(38) C(29) C(26) 108.8(5) no . . . H(39) C(29) C(26) 109.0(6) no . . . H(40) C(30) H(41) 109.5(7) no . . . H(40) C(30) H(42) 109.5(7) no . . . H(40) C(30) C(26) 109.2(6) no . . . H(41) C(30) H(42) 109.5(7) no . . . H(41) C(30) C(26) 107.9(5) no . . . H(42) C(30) C(26) 111.3(6) no . . . C(32) C(31) N(13) 176.1(7) yes . . . H(43) C(32) H(44) 109.5(7) no . . . H(43) C(32) H(45) 109.5(7) no . . . H(43) C(32) C(31) 108.8(6) no . . . H(44) C(32) H(45) 109.5(7) no . . . H(44) C(32) C(31) 110.0(7) no . . . H(45) C(32) C(31) 109.7(7) no . . . C(34) C(33) N(14) 178.6(7) yes . . . H(46) C(34) H(47) 109.5(7) no . . . H(46) C(34) H(48) 109.5(7) no . . . H(46) C(34) C(33) 109.2(7) no . . . H(47) C(34) H(48) 109.5(7) no . . . H(47) C(34) C(33) 109.4(6) no . . . H(48) C(34) C(33) 109.8(7) 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 N(5) Ni(1) N(1) N(2) 56.4(3) yes . . . . N(5) Ni(1) N(1) C(3) -138.8(4) yes . . . . N(9) Ni(1) N(1) N(2) -34.3(3) yes . . . . N(9) Ni(1) N(1) C(3) 130.5(4) yes . . . . N(1) Ni(1) N(5) N(6) -33.2(3) yes . . . . N(1) Ni(1) N(5) C(13) 128.9(4) yes . . . . N(9) Ni(1) N(5) N(6) 56.7(3) yes . . . . N(9) Ni(1) N(5) C(13) -141.3(4) yes . . . . N(1) Ni(1) N(9) N(10) 56.9(3) yes . . . . N(1) Ni(1) N(9) C(23) -139.6(4) yes . . . . N(5) Ni(1) N(9) N(10) -33.3(3) yes . . . . N(5) Ni(1) N(9) C(23) 130.2(4) yes . . . . O(2) Ni(2) O(1) N(3) -45.5(3) yes . . . . O(3) Ni(2) O(1) N(3) -132.8(3) yes . . . . N(2) Ni(2) O(1) N(3) 51.1(3) yes . . . . N(10) Ni(2) O(1) N(3) 141.5(3) yes . . . . O(1) Ni(2) O(2) N(7) -138.2(2) yes . . . . O(3) Ni(2) O(2) N(7) -51.7(2) yes . . . . N(2) Ni(2) O(2) N(7) 139.0(2) yes . . . . N(6) Ni(2) O(2) N(7) 47.7(2) yes . . . . O(1) Ni(2) O(3) N(11) -53.1(3) yes . . . . O(2) Ni(2) O(3) N(11) -141.5(3) yes . . . . N(2) Ni(2) O(3) N(11) -32.8(7) yes . . . . N(6) Ni(2) O(3) N(11) 133.6(3) yes . . . . N(10) Ni(2) O(3) N(11) 42.6(3) yes . . . . O(1) Ni(2) N(2) N(1) 153.4(3) yes . . . . O(1) Ni(2) N(2) C(1) -36.3(4) yes . . . . O(2) Ni(2) N(2) N(1) -119.1(3) yes . . . . O(2) Ni(2) N(2) C(1) 51.1(4) yes . . . . O(3) Ni(2) N(2) N(1) 133.1(5) yes . . . . O(3) Ni(2) N(2) C(1) -56.7(8) yes . . . . N(6) Ni(2) N(2) N(1) -33.5(3) yes . . . . N(6) Ni(2) N(2) C(1) 136.7(4) yes . . . . N(10) Ni(2) N(2) N(1) 58.1(3) yes . . . . N(10) Ni(2) N(2) C(1) -131.6(4) yes . . . . O(2) Ni(2) N(6) N(5) 154.6(3) yes . . . . O(2) Ni(2) N(6) C(11) -32.6(4) yes . . . . O(3) Ni(2) N(6) N(5) -119.0(3) yes . . . . O(3) Ni(2) N(6) C(11) 53.9(4) yes . . . . N(2) Ni(2) N(6) N(5) 58.4(3) yes . . . . N(2) Ni(2) N(6) C(11) -128.8(4) yes . . . . N(10) Ni(2) N(6) N(5) -32.7(3) yes . . . . N(10) Ni(2) N(6) C(11) 140.2(4) yes . . . . O(1) Ni(2) N(10) N(9) -117.3(4) yes . . . . O(1) Ni(2) N(10) C(21) 53.8(4) yes . . . . O(3) Ni(2) N(10) N(9) 156.8(4) yes . . . . O(3) Ni(2) N(10) C(21) -32.2(4) yes . . . . N(2) Ni(2) N(10) N(9) -34.2(4) yes . . . . N(2) Ni(2) N(10) C(21) 136.9(4) yes . . . . N(6) Ni(2) N(10) N(9) 57.6(4) yes . . . . N(6) Ni(2) N(10) C(21) -131.3(4) yes . . . . Ni(2) O(1) N(3) C(4) -45.7(6) yes . . . . Ni(2) O(1) N(3) C(5) 150.9(3) yes . . . . Ni(2) O(2) N(7) C(14) -44.5(5) yes . . . . Ni(2) O(2) N(7) C(15) 149.2(3) yes . . . . Ni(2) O(3) N(11) C(24) -38.4(6) yes . . . . Ni(2) O(3) N(11) C(25) 157.0(4) yes . . . . Ni(1) N(1) N(2) Ni(2) -21.0(5) yes . . . . Ni(1) N(1) N(2) C(1) 167.1(3) yes . . . . C(3) N(1) N(2) Ni(2) 171.4(3) yes . . . . C(3) N(1) N(2) C(1) -0.4(5) yes . . . . Ni(1) N(1) C(3) C(2) -166.1(3) yes . . . . N(2) N(1) C(3) C(2) 0.4(5) yes . . . . Ni(2) N(2) C(1) C(2) -171.3(3) yes . . . . Ni(2) N(2) C(1) C(4) 8.9(6) yes . . . . N(1) N(2) C(1) C(2) 0.3(5) yes . . . . N(1) N(2) C(1) C(4) -179.5(4) yes . . . . O(1) N(3) C(4) N(4) -176.8(5) yes . . . . O(1) N(3) C(4) C(1) 2.9(8) yes . . . . C(5) N(3) C(4) N(4) -11.6(6) yes . . . . C(5) N(3) C(4) C(1) 168.2(4) yes . . . . O(1) N(3) C(5) C(6) -169.9(4) yes . . . . O(1) N(3) C(5) C(7) 71.8(5) yes . . . . O(1) N(3) C(5) C(8) -47.1(6) yes . . . . C(4) N(3) C(5) C(6) 23.8(5) yes . . . . C(4) N(3) C(5) C(7) -94.4(4) yes . . . . C(4) N(3) C(5) C(8) 146.7(4) yes . . . . C(6) N(4) C(4) N(3) -7.4(6) yes . . . . C(6) N(4) C(4) C(1) 172.9(5) yes . . . . C(4) N(4) C(6) C(5) 22.2(5) yes . . . . C(4) N(4) C(6) C(9) 146.2(4) yes . . . . C(4) N(4) C(6) C(10) -95.8(5) yes . . . . Ni(1) N(5) N(6) Ni(2) -21.5(5) yes . . . . Ni(1) N(5) N(6) C(11) 164.5(3) yes . . . . C(13) N(5) N(6) Ni(2) 173.1(3) yes . . . . C(13) N(5) N(6) C(11) -0.9(5) yes . . . . Ni(1) N(5) C(13) C(12) -163.2(4) yes . . . . N(6) N(5) C(13) C(12) 0.9(5) yes . . . . Ni(2) N(6) C(11) C(12) -173.3(4) yes . . . . Ni(2) N(6) C(11) C(14) 6.4(7) yes . . . . N(5) N(6) C(11) C(12) 0.6(5) yes . . . . N(5) N(6) C(11) C(14) -179.8(4) yes . . . . O(2) N(7) C(14) N(8) -174.4(4) yes . . . . O(2) N(7) C(14) C(11) 4.7(8) yes . . . . C(15) N(7) C(14) N(8) -6.8(5) yes . . . . C(15) N(7) C(14) C(11) 172.3(4) yes . . . . O(2) N(7) C(15) C(18) 75.3(5) yes . . . . O(2) N(7) C(15) C(17) -45.0(6) yes . . . . O(2) N(7) C(15) C(16) -166.5(4) yes . . . . C(14) N(7) C(15) C(18) -93.0(5) yes . . . . C(14) N(7) C(15) C(17) 146.7(4) yes . . . . C(14) N(7) C(15) C(16) 25.2(5) yes . . . . C(16) N(8) C(14) N(7) -16.2(5) yes . . . . C(16) N(8) C(14) C(11) 164.8(4) yes . . . . C(14) N(8) C(16) C(15) 30.6(5) yes . . . . C(14) N(8) C(16) C(19) 152.7(4) yes . . . . C(14) N(8) C(16) C(20) -87.3(5) yes . . . . Ni(1) N(9) N(10) Ni(2) -21.1(5) yes . . . . Ni(1) N(9) N(10) C(21) 166.4(3) yes . . . . C(23) N(9) N(10) Ni(2) 172.3(3) yes . . . . C(23) N(9) N(10) C(21) -0.1(5) yes . . . . Ni(1) N(9) C(23) C(22) -166.0(4) yes . . . . N(10) N(9) C(23) C(22) -0.8(6) yes . . . . Ni(2) N(10) C(21) C(22) -171.5(4) yes . . . . Ni(2) N(10) C(21) C(24) 11.1(7) yes . . . . N(9) N(10) C(21) C(22) 0.9(5) yes . . . . N(9) N(10) C(21) C(24) -176.5(4) yes . . . . O(3) N(11) C(24) N(12) -172.1(4) yes . . . . O(3) N(11) C(24) C(21) 3.8(8) yes . . . . C(25) N(11) C(24) N(12) -6.4(6) yes . . . . C(25) N(11) C(24) C(21) 169.5(4) yes . . . . O(3) N(11) C(25) C(26) -167.3(4) yes . . . . O(3) N(11) C(25) C(27) 75.3(5) yes . . . . O(3) N(11) C(25) C(28) -44.7(6) yes . . . . C(24) N(11) C(25) C(26) 25.6(5) yes . . . . C(24) N(11) C(25) C(27) -91.8(5) yes . . . . C(24) N(11) C(25) C(28) 148.2(4) yes . . . . C(26) N(12) C(24) N(11) -17.0(5) yes . . . . C(26) N(12) C(24) C(21) 166.9(4) yes . . . . C(24) N(12) C(26) C(25) 31.7(5) yes . . . . C(24) N(12) C(26) C(29) -86.3(4) yes . . . . C(24) N(12) C(26) C(30) 152.1(4) yes . . . . N(2) C(1) C(2) C(3) 0.0(5) yes . . . . C(4) C(1) C(2) C(3) 179.8(5) yes . . . . N(2) C(1) C(4) N(3) 20.0(7) yes . . . . N(2) C(1) C(4) N(4) -160.3(5) yes . . . . C(2) C(1) C(4) N(3) -159.8(5) yes . . . . C(2) C(1) C(4) N(4) 19.9(9) yes . . . . C(1) C(2) C(3) N(1) -0.3(5) yes . . . . N(3) C(5) C(6) N(4) -26.5(5) yes . . . . N(3) C(5) C(6) C(9) -147.3(4) yes . . . . N(3) C(5) C(6) C(10) 85.9(5) yes . . . . C(7) C(5) C(6) N(4) 86.0(5) yes . . . . C(7) C(5) C(6) C(9) -34.7(6) yes . . . . C(7) C(5) C(6) C(10) -161.6(4) yes . . . . C(8) C(5) C(6) N(4) -146.5(4) yes . . . . C(8) C(5) C(6) C(9) 92.7(6) yes . . . . C(8) C(5) C(6) C(10) -34.1(6) yes . . . . N(6) C(11) C(12) C(13) -0.0(6) yes . . . . C(14) C(11) C(12) C(13) -179.6(5) yes . . . . N(6) C(11) C(14) N(7) 18.4(8) yes . . . . N(6) C(11) C(14) N(8) -162.7(5) yes . . . . C(12) C(11) C(14) N(7) -162.0(5) yes . . . . C(12) C(11) C(14) N(8) 16.9(8) yes . . . . C(11) C(12) C(13) N(5) -0.5(6) yes . . . . N(7) C(15) C(16) N(8) -32.3(4) yes . . . . N(7) C(15) C(16) C(19) -151.8(4) yes . . . . N(7) C(15) C(16) C(20) 83.0(5) yes . . . . C(18) C(15) C(16) N(8) 80.2(5) yes . . . . C(18) C(15) C(16) C(19) -39.3(6) yes . . . . C(18) C(15) C(16) C(20) -164.4(4) yes . . . . C(17) C(15) C(16) N(8) -149.9(4) yes . . . . C(17) C(15) C(16) C(19) 90.7(5) yes . . . . C(17) C(15) C(16) C(20) -34.5(6) yes . . . . N(10) C(21) C(22) C(23) -1.4(6) yes . . . . C(24) C(21) C(22) C(23) 175.8(5) yes . . . . N(10) C(21) C(24) N(11) 12.9(8) yes . . . . N(10) C(21) C(24) N(12) -171.6(5) yes . . . . C(22) C(21) C(24) N(11) -164.0(5) yes . . . . C(22) C(21) C(24) N(12) 11.5(8) yes . . . . C(21) C(22) C(23) N(9) 1.3(6) yes . . . . N(11) C(25) C(26) N(12) -33.0(5) yes . . . . N(11) C(25) C(26) C(29) 82.3(5) yes . . . . N(11) C(25) C(26) C(30) -152.7(5) yes . . . . C(27) C(25) C(26) N(12) 79.2(4) yes . . . . C(27) C(25) C(26) C(29) -165.4(4) yes . . . . C(27) C(25) C(26) C(30) -40.4(6) yes . . . . C(28) C(25) C(26) N(12) -152.5(4) yes . . . . C(28) C(25) C(26) C(29) -37.1(6) yes . . . . C(28) C(25) C(26) C(30) 87.8(6) yes . . . . 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) N(1) 2.114(4) yes . 55501 Ni(1) N(1) 2.114(4) yes . 55503 Ni(1) N(2) 3.060(4) yes . 55501 Ni(1) N(2) 3.060(4) yes . 55503 Ni(1) N(5) 2.101(4) yes . 55501 Ni(1) N(5) 2.101(4) yes . 55503 Ni(1) N(6) 3.040(4) yes . 55501 Ni(1) N(6) 3.040(4) yes . 55503 Ni(1) N(9) 2.108(4) yes . 55501 Ni(1) N(9) 2.108(4) yes . 55503 Ni(1) N(10) 3.033(3) yes . 55501 Ni(1) N(10) 3.033(3) yes . 55503 Ni(1) C(3) 3.148(6) yes . 55501 Ni(1) C(3) 3.148(6) yes . 55503 Ni(1) C(13) 3.140(5) yes . 55501 Ni(1) C(13) 3.140(5) yes . 55503 Ni(1) C(23) 3.135(5) yes . 55501 Ni(1) C(23) 3.135(5) yes . 55503 Ni(1) H(2) 3.333(5) no . 55501 Ni(1) H(2) 3.333(5) no . 55503 Ni(1) H(16) 3.345(5) no . 55501 Ni(1) H(16) 3.345(5) no . 55503 Ni(1) H(30) 3.336(5) no . 55501 Ni(1) H(30) 3.336(5) no . 55503 Ni(2) O(1) 2.149(3) yes . 55501 Ni(2) O(2) 2.098(3) yes . 55501 Ni(2) O(3) 2.092(3) yes . 55501 Ni(2) N(1) 3.007(4) yes . 55501 Ni(2) N(2) 2.032(4) yes . 55501 Ni(2) N(3) 2.930(4) yes . 55501 Ni(2) N(5) 3.007(4) yes . 55501 Ni(2) N(6) 2.024(4) yes . 55501 Ni(2) N(7) 2.930(4) yes . 55501 Ni(2) N(9) 3.023(4) yes . 55501 Ni(2) N(10) 2.031(4) yes . 55501 Ni(2) N(11) 2.946(4) yes . 55501 Ni(2) C(1) 3.041(5) yes . 55501 Ni(2) C(4) 3.345(5) yes . 55501 Ni(2) C(11) 3.033(5) yes . 55501 Ni(2) C(14) 3.316(5) yes . 55501 Ni(2) C(21) 3.045(5) yes . 55501 Ni(2) C(24) 3.333(5) yes . 55501 Ni(2) H(46) 3.590(6) no . 55404 O(1) Ni(2) 2.149(3) yes . 55501 O(1) O(2) 2.957(4) yes . 55501 O(1) O(3) 2.903(5) yes . 55501 O(1) N(2) 2.772(5) yes . 55501 O(1) N(4) 3.486(6) yes . 55501 O(1) N(10) 3.093(5) yes . 55501 O(1) N(11) 3.076(5) yes . 55501 O(1) C(1) 2.947(5) yes . 55501 O(1) C(4) 2.410(6) yes . 55501 O(1) C(5) 2.446(6) yes . 55501 O(1) C(6) 3.581(7) yes . 55501 O(1) C(7) 3.034(6) yes . 55501 O(1) C(8) 2.936(6) yes . 55501 O(1) C(21) 3.499(6) yes . 55501 O(1) C(24) 3.373(6) yes . 55501 O(1) H(3) 2.775(6) no . 55501 O(1) H(4) 3.298(7) no . 55501 O(1) H(7) 3.114(6) no . 55501 O(1) H(8) 2.689(6) no . 55501 O(1) H(38) 3.085(6) no . 55501 O(2) Ni(2) 2.098(3) yes . 55501 O(2) O(1) 2.957(4) yes . 55501 O(2) O(3) 2.891(5) yes . 55501 O(2) N(2) 3.076(5) yes . 55501 O(2) N(3) 3.026(5) yes . 55501 O(2) N(6) 2.797(5) yes . 55501 O(2) N(8) 3.558(6) yes . 55501 O(2) C(1) 3.484(6) yes . 55501 O(2) C(4) 3.310(6) yes . 55501 O(2) C(11) 2.970(6) yes . 55501 O(2) C(14) 2.408(6) yes . 55501 O(2) C(15) 2.488(6) yes . 55501 O(2) C(18) 3.098(6) yes . 55501 O(2) C(17) 2.912(6) yes . 55501 O(2) C(34) 3.244(6) yes . 55404 O(2) H(7) 3.564(6) no . 55501 O(2) H(14) 3.000(7) no . 55501 O(2) H(20) 2.831(6) no . 55501 O(2) H(21) 3.387(6) no . 55501 O(2) H(17) 3.094(6) no . 55501 O(2) H(18) 2.642(6) no . 55501 O(2) H(46) 2.563(7) no . 55404 O(2) H(47) 3.482(6) no . 55404 O(2) H(48) 3.243(6) no . 55404 O(3) Ni(2) 2.092(3) yes . 55501 O(3) O(1) 2.903(5) yes . 55501 O(3) O(2) 2.891(5) yes . 55501 O(3) N(6) 3.135(4) yes . 55501 O(3) N(7) 3.037(5) yes . 55501 O(3) N(10) 2.814(5) yes . 55501 O(3) N(12) 3.545(5) yes . 55501 O(3) C(11) 3.581(5) yes . 55501 O(3) C(14) 3.386(6) yes . 55501 O(3) C(21) 2.987(6) yes . 55501 O(3) C(24) 2.402(6) yes . 55501 O(3) C(25) 2.452(5) yes . 55501 O(3) C(27) 3.057(6) yes . 55501 O(3) C(28) 2.885(6) yes . 55501 O(3) C(32) 3.164(7) yes . 55501 O(3) H(17) 3.366(6) no . 55501 O(3) H(27) 2.895(7) no . 55501 O(3) H(32) 2.773(6) no . 55501 O(3) H(33) 3.358(6) no . 55501 O(3) H(34) 3.063(6) no . 55501 O(3) H(35) 2.616(6) no . 55501 O(3) H(43) 2.566(7) no . 55501 O(3) H(45) 2.914(7) no . 55501 N(1) Ni(1) 2.114(4) yes . 55501 N(1) Ni(2) 3.007(4) yes . 55501 N(1) N(5) 2.986(6) yes . 55501 N(1) N(5) 2.974(5) yes . 55503 N(1) N(6) 3.116(6) yes . 55501 N(1) N(9) 2.982(6) yes . 55501 N(1) N(9) 2.989(5) yes . 55503 N(1) N(10) 3.312(5) yes . 55501 N(1) C(1) 2.188(6) yes . 55501 N(1) C(2) 2.272(7) yes . 55501 N(1) C(4) 3.574(6) yes . 55501 N(1) C(13) 3.384(6) yes . 55503 N(1) C(23) 3.306(6) yes . 55503 N(1) H(1) 3.193(7) no . 55501 N(1) H(2) 2.047(6) no . 55501 N(1) H(16) 3.104(6) no . 55503 N(1) H(30) 3.146(6) no . 55503 N(1) H(46) 3.425(7) no . 55404 N(1) H(47) 3.125(7) no . 55404 N(2) Ni(1) 3.060(4) yes . 55501 N(2) Ni(2) 2.032(4) yes . 55501 N(2) O(1) 2.772(5) yes . 55501 N(2) O(2) 3.076(5) yes . 55501 N(2) N(3) 2.896(5) yes . 55501 N(2) N(5) 3.342(6) yes . 55501 N(2) N(6) 2.912(6) yes . 55501 N(2) N(9) 3.130(6) yes . 55501 N(2) N(10) 2.899(6) yes . 55501 N(2) C(2) 2.269(7) yes . 55501 N(2) C(3) 2.189(6) yes . 55501 N(2) C(4) 2.439(6) yes . 55501 N(2) C(34) 3.486(7) yes . 55404 N(2) H(1) 3.188(7) no . 55501 N(2) H(2) 3.098(6) no . 55501 N(2) H(46) 2.893(7) no . 55404 N(2) H(47) 3.207(7) no . 55404 N(3) Ni(2) 2.930(4) yes . 55501 N(3) O(2) 3.026(5) yes . 55501 N(3) N(2) 2.896(5) yes . 55501 N(3) N(4) 2.240(6) yes . 55501 N(3) C(1) 2.481(6) yes . 55501 N(3) C(6) 2.325(7) yes . 55501 N(3) C(7) 2.422(6) yes . 55501 N(3) C(8) 2.488(6) yes . 55501 N(3) C(10) 3.100(7) yes . 55501 N(3) H(3) 2.597(6) no . 55501 N(3) H(4) 2.582(7) no . 55501 N(3) H(5) 3.254(6) no . 55501 N(3) H(6) 3.304(6) no . 55501 N(3) H(7) 2.665(6) no . 55501 N(3) H(8) 2.675(6) no . 55501 N(3) H(14) 2.806(7) no . 55501 N(4) O(1) 3.486(6) yes . 55501 N(4) N(3) 2.240(6) yes . 55501 N(4) C(1) 2.450(7) yes . 55501 N(4) C(2) 3.110(6) yes . 55501 N(4) C(5) 2.393(6) yes . 55501 N(4) C(7) 3.180(6) yes . 55501 N(4) C(9) 2.480(7) yes . 55501 N(4) C(10) 2.415(7) yes . 55501 N(4) H(1) 3.077(6) no . 55501 N(4) H(4) 2.872(6) no . 55501 N(4) H(9) 2.648(7) no . 55501 N(4) H(10) 2.645(7) no . 55501 N(4) H(11) 3.309(7) no . 55501 N(4) H(12) 3.250(7) no . 55501 N(4) H(13) 2.586(7) no . 55501 N(4) H(14) 2.574(7) no . 55501 N(4) H(26) 3.095(7) no . 55404 N(4) H(28) 3.350(7) no . 55404 N(4) H(46) 3.484(8) no . 55404 N(5) Ni(1) 2.101(4) yes . 55501 N(5) Ni(2) 3.007(4) yes . 55501 N(5) N(1) 2.986(6) yes . 55501 N(5) N(1) 2.974(5) yes . 55503 N(5) N(2) 3.342(6) yes . 55501 N(5) N(9) 2.994(5) yes . 55501 N(5) N(9) 2.958(5) yes . 55503 N(5) N(10) 3.116(5) yes . 55501 N(5) C(3) 3.304(7) yes . 55503 N(5) C(11) 2.190(6) yes . 55501 N(5) C(12) 2.257(7) yes . 55501 N(5) C(14) 3.568(6) yes . 55501 N(5) C(23) 3.351(6) yes . 55503 N(5) C(32) 3.567(7) yes . 55501 N(5) H(2) 3.128(7) no . 55503 N(5) H(15) 3.179(7) no . 55501 N(5) H(16) 2.056(6) no . 55501 N(5) H(30) 3.077(6) no . 55503 N(5) H(44) 2.993(7) no . 55501 N(5) H(45) 3.411(7) no . 55501 N(6) Ni(1) 3.040(4) yes . 55501 N(6) Ni(2) 2.024(4) yes . 55501 N(6) O(2) 2.797(5) yes . 55501 N(6) O(3) 3.135(4) yes . 55501 N(6) N(1) 3.116(6) yes . 55501 N(6) N(2) 2.912(6) yes . 55501 N(6) N(7) 2.909(5) yes . 55501 N(6) N(9) 3.344(5) yes . 55501 N(6) N(10) 2.908(5) yes . 55501 N(6) C(12) 2.256(7) yes . 55501 N(6) C(13) 2.185(6) yes . 55501 N(6) C(14) 2.435(6) yes . 55501 N(6) C(32) 3.325(7) yes . 55501 N(6) H(15) 3.172(7) no . 55501 N(6) H(16) 3.097(6) no . 55501 N(6) H(43) 3.431(7) no . 55501 N(6) H(44) 3.108(7) no . 55501 N(6) H(45) 2.910(7) no . 55501 N(6) H(47) 3.378(7) no . 55404 N(7) Ni(2) 2.930(4) yes . 55501 N(7) O(3) 3.037(5) yes . 55501 N(7) N(6) 2.909(5) yes . 55501 N(7) N(8) 2.244(6) yes . 55501 N(7) C(11) 2.464(6) yes . 55501 N(7) C(18) 2.419(7) yes . 55501 N(7) C(17) 2.467(6) yes . 55501 N(7) C(16) 2.320(7) yes . 55501 N(7) C(20) 3.055(7) yes . 55501 N(7) H(20) 2.596(7) no . 55501 N(7) H(21) 2.586(7) no . 55501 N(7) H(22) 3.248(7) no . 55501 N(7) H(17) 2.663(6) no . 55501 N(7) H(18) 2.654(7) no . 55501 N(7) H(19) 3.277(6) no . 55501 N(7) H(27) 2.745(7) no . 55501 N(7) H(28) 3.599(6) no . 55501 N(7) H(46) 3.362(7) no . 55404 N(7) H(48) 3.438(7) no . 55404 N(8) O(2) 3.558(6) yes . 55501 N(8) N(7) 2.244(6) yes . 55501 N(8) N(14) 3.168(8) yes . 55501 N(8) C(11) 2.501(6) yes . 55501 N(8) C(12) 3.134(6) yes . 55501 N(8) C(15) 2.362(7) yes . 55501 N(8) C(18) 3.086(8) yes . 55501 N(8) C(19) 2.497(7) yes . 55501 N(8) C(20) 2.467(6) yes . 55501 N(8) H(15) 3.065(6) no . 55501 N(8) H(21) 2.748(7) no . 55501 N(8) H(23) 3.301(7) no . 55501 N(8) H(24) 2.692(7) no . 55501 N(8) H(25) 2.693(7) no . 55501 N(8) H(26) 2.628(6) no . 55501 N(8) H(27) 2.642(6) no . 55501 N(8) H(28) 3.296(6) no . 55501 N(8) H(36) 3.340(7) no . 45404 N(8) H(39) 3.513(7) no . 45404 N(8) H(45) 3.423(8) no . 55501 N(9) Ni(1) 2.108(4) yes . 55501 N(9) Ni(2) 3.023(4) yes . 55501 N(9) N(1) 2.982(6) yes . 55501 N(9) N(1) 2.989(5) yes . 55503 N(9) N(2) 3.130(6) yes . 55501 N(9) N(5) 2.994(5) yes . 55501 N(9) N(5) 2.958(5) yes . 55503 N(9) N(6) 3.344(5) yes . 55501 N(9) C(3) 3.388(7) yes . 55503 N(9) C(13) 3.263(6) yes . 55503 N(9) C(21) 2.195(6) yes . 55501 N(9) C(22) 2.247(6) yes . 55501 N(9) C(24) 3.559(6) yes . 55501 N(9) H(2) 3.108(7) no . 55503 N(9) H(16) 3.119(7) no . 55503 N(9) H(29) 3.167(6) no . 55501 N(9) H(30) 2.047(6) no . 55501 N(10) Ni(1) 3.033(3) yes . 55501 N(10) Ni(2) 2.031(4) yes . 55501 N(10) O(1) 3.093(5) yes . 55501 N(10) O(3) 2.814(5) yes . 55501 N(10) N(1) 3.312(5) yes . 55501 N(10) N(2) 2.899(6) yes . 55501 N(10) N(5) 3.116(5) yes . 55501 N(10) N(6) 2.908(5) yes . 55501 N(10) N(11) 2.908(5) yes . 55501 N(10) C(22) 2.261(6) yes . 55501 N(10) C(23) 2.193(6) yes . 55501 N(10) C(24) 2.439(6) yes . 55501 N(10) H(29) 3.180(6) no . 55501 N(10) H(30) 3.104(6) no . 55501 N(10) H(43) 3.145(8) no . 55501 N(10) H(44) 3.568(8) no . 55501 N(11) Ni(2) 2.946(4) yes . 55501 N(11) O(1) 3.076(5) yes . 55501 N(11) N(10) 2.908(5) yes . 55501 N(11) N(12) 2.240(5) yes . 55501 N(11) C(21) 2.451(6) yes . 55501 N(11) C(26) 2.318(6) yes . 55501 N(11) C(27) 2.420(6) yes . 55501 N(11) C(28) 2.472(6) yes . 55501 N(11) C(29) 3.040(6) yes . 55501 N(11) H(31) 3.256(6) no . 55501 N(11) H(32) 2.580(7) no . 55501 N(11) H(33) 2.584(7) no . 55501 N(11) H(34) 2.650(7) no . 55501 N(11) H(35) 2.660(6) no . 55501 N(11) H(36) 3.289(6) no . 55501 N(11) H(38) 2.715(7) no . 55501 N(11) H(39) 3.571(6) no . 55501 N(11) H(43) 2.793(7) no . 55501 N(12) O(3) 3.545(5) yes . 55501 N(12) N(11) 2.240(5) yes . 55501 N(12) C(21) 2.483(5) yes . 55501 N(12) C(22) 3.104(6) yes . 55501 N(12) C(25) 2.367(7) yes . 55501 N(12) C(27) 3.062(7) yes . 55501 N(12) C(29) 2.472(7) yes . 55501 N(12) C(30) 2.494(6) yes . 55501 N(12) H(22) 3.414(7) no . 54502 N(12) H(29) 3.025(6) no . 55501 N(12) H(33) 2.706(7) no . 55501 N(12) H(37) 2.660(7) no . 55501 N(12) H(38) 2.643(7) no . 55501 N(12) H(39) 3.291(7) no . 55501 N(12) H(40) 3.305(6) no . 55501 N(12) H(41) 2.666(6) no . 55501 N(12) H(42) 2.698(5) no . 55501 N(13) C(18) 3.197(8) yes . 45504 N(13) C(32) 2.562(9) yes . 55501 N(13) H(5) 2.902(7) no . 45501 N(13) H(6) 3.140(8) no . 45501 N(13) H(11) 3.269(7) no . 45501 N(13) H(20) 2.763(7) no . 45504 N(13) H(21) 3.028(8) no . 45504 N(13) H(22) 3.289(7) no . 45504 N(13) H(43) 2.999(9) no . 55501 N(13) H(44) 3.006(8) no . 55501 N(13) H(45) 3.038(9) no . 55501 N(13) H(48) 3.045(8) no . 55501 N(14) N(8) 3.168(8) yes . 55501 N(14) C(34) 2.615(9) yes . 55501 N(14) H(11) 3.161(8) no . 45501 N(14) H(26) 2.971(8) no . 55501 N(14) H(36) 2.845(7) no . 45404 N(14) H(40) 3.072(8) no . 45404 N(14) H(45) 3.454(9) no . 55501 N(14) H(46) 3.057(8) no . 55501 N(14) H(47) 3.072(9) no . 55501 N(14) H(48) 3.067(9) no . 55501 C(1) Ni(2) 3.041(5) yes . 55501 C(1) O(1) 2.947(5) yes . 55501 C(1) O(2) 3.484(6) yes . 55501 C(1) N(1) 2.188(6) yes . 55501 C(1) N(3) 2.481(6) yes . 55501 C(1) N(4) 2.450(7) yes . 55501 C(1) C(3) 2.185(7) yes . 55501 C(1) C(34) 3.428(8) yes . 55404 C(1) H(1) 2.134(7) no . 55501 C(1) H(2) 3.109(7) no . 55501 C(1) H(46) 2.725(8) no . 55404 C(1) H(47) 3.427(8) no . 55404 C(2) N(1) 2.272(7) yes . 55501 C(2) N(2) 2.269(7) yes . 55501 C(2) N(4) 3.110(6) yes . 55501 C(2) C(4) 2.580(7) yes . 55501 C(2) H(2) 2.093(7) no . 55501 C(2) H(4) 3.455(8) no . 65503 C(2) H(9) 3.452(8) no . 65503 C(2) H(40) 3.462(6) no . 55401 C(2) H(46) 3.222(8) no . 55404 C(2) H(47) 3.519(8) no . 55404 C(3) Ni(1) 3.148(6) yes . 55501 C(3) Ni(1) 3.148(6) yes . 55503 C(3) Ni(1) 3.148(6) yes . 55505 C(3) N(2) 2.189(6) yes . 55501 C(3) N(5) 3.304(7) yes . 55503 C(3) N(9) 3.388(7) yes . 55503 C(3) C(1) 2.185(7) yes . 55501 C(3) C(13) 3.490(7) yes . 55503 C(3) C(23) 3.472(7) yes . 55503 C(3) H(1) 2.126(8) no . 55501 C(3) H(9) 3.555(8) no . 65503 C(3) H(16) 3.201(7) no . 55503 C(3) H(30) 3.408(7) no . 55503 C(3) H(40) 3.468(7) no . 55401 C(3) H(41) 3.529(6) no . 55401 C(3) H(42) 3.425(7) no . 55401 C(3) H(44) 3.194(8) no . 55503 C(3) H(46) 3.576(8) no . 55404 C(3) H(47) 3.294(8) no . 55404 C(4) Ni(2) 3.345(5) yes . 55501 C(4) O(1) 2.410(6) yes . 55501 C(4) O(2) 3.310(6) yes . 55501 C(4) N(1) 3.574(6) yes . 55501 C(4) N(2) 2.439(6) yes . 55501 C(4) C(2) 2.580(7) yes . 55501 C(4) C(5) 2.338(6) yes . 55501 C(4) C(6) 2.276(7) yes . 55501 C(4) C(7) 3.127(7) yes . 55501 C(4) C(9) 3.518(8) yes . 55501 C(4) C(10) 3.072(7) yes . 55501 C(4) H(1) 2.934(7) no . 55501 C(4) H(3) 3.530(7) no . 55501 C(4) H(4) 2.882(7) no . 55501 C(4) H(9) 3.584(8) no . 55501 C(4) H(13) 3.465(8) no . 55501 C(4) H(14) 2.853(7) no . 55501 C(4) H(46) 3.072(8) no . 55404 C(5) O(1) 2.446(6) yes . 55501 C(5) N(4) 2.393(6) yes . 55501 C(5) C(4) 2.338(6) yes . 55501 C(5) C(6) 1.553(7) yes . 55501 C(5) C(9) 2.588(8) yes . 55501 C(5) C(10) 2.574(7) yes . 55501 C(5) H(3) 2.061(7) no . 55501 C(5) H(4) 2.043(7) no . 55501 C(5) H(5) 2.058(7) no . 55501 C(5) H(6) 2.043(7) no . 55501 C(5) H(7) 2.025(7) no . 55501 C(5) H(8) 2.038(7) no . 55501 C(5) H(9) 2.756(8) no . 55501 C(5) H(10) 3.380(8) no . 55501 C(5) H(11) 2.825(8) no . 55501 C(5) H(12) 2.816(7) no . 55501 C(5) H(13) 3.383(7) no . 55501 C(5) H(14) 2.693(7) no . 55501 C(6) O(1) 3.581(7) yes . 55501 C(6) N(3) 2.325(7) yes . 55501 C(6) C(4) 2.276(7) yes . 55501 C(6) C(5) 1.553(7) yes . 55501 C(6) C(7) 2.582(7) yes . 55501 C(6) C(8) 2.596(7) yes . 55501 C(6) C(10) 1.540(7) yes . 55501 C(6) H(3) 3.385(7) no . 55501 C(6) H(4) 2.676(7) no . 55501 C(6) H(5) 2.855(7) no . 55501 C(6) H(6) 2.845(7) no . 55501 C(6) H(7) 2.729(8) no . 55501 C(6) H(8) 3.394(8) no . 55501 C(6) H(9) 2.027(8) no . 55501 C(6) H(10) 2.018(8) no . 55501 C(6) H(11) 2.051(8) no . 55501 C(6) H(12) 2.060(7) no . 55501 C(6) H(13) 2.067(7) no . 55501 C(6) H(14) 2.058(8) no . 55501 C(7) O(1) 3.034(6) yes . 55501 C(7) N(3) 2.422(6) yes . 55501 C(7) N(4) 3.180(6) yes . 55501 C(7) C(4) 3.127(7) yes . 55501 C(7) C(6) 2.582(7) yes . 55501 C(7) C(8) 2.478(7) yes . 55501 C(7) C(9) 2.935(8) yes . 55501 C(7) H(1) 3.486(7) no . 65503 C(7) H(6) 2.678(7) no . 55501 C(7) H(7) 3.296(7) no . 55501 C(7) H(8) 2.637(8) no . 55501 C(7) H(9) 2.608(8) no . 55501 C(7) H(11) 3.129(8) no . 55501 C(7) H(24) 3.561(8) no . 54502 C(7) H(25) 3.293(7) no . 54502 C(8) O(1) 2.936(6) yes . 55501 C(8) N(3) 2.488(6) yes . 55501 C(8) C(6) 2.596(7) yes . 55501 C(8) C(7) 2.478(7) yes . 55501 C(8) C(9) 3.473(8) yes . 55501 C(8) C(10) 2.921(8) yes . 55501 C(8) H(3) 2.671(7) no . 55501 C(8) H(4) 3.292(7) no . 55501 C(8) H(5) 2.654(8) no . 55501 C(8) H(11) 3.313(8) no . 55501 C(8) H(12) 2.718(8) no . 55501 C(8) H(14) 2.927(7) no . 55501 C(8) H(18) 3.297(8) no . 55501 C(8) H(34) 3.242(8) no . 55501 C(8) H(38) 3.584(8) no . 55501 C(8) H(48) 3.373(8) no . 65501 C(9) N(4) 2.480(7) yes . 55501 C(9) C(4) 3.518(8) yes . 55501 C(9) C(5) 2.588(8) yes . 55501 C(9) C(7) 2.935(8) yes . 55501 C(9) C(8) 3.473(8) yes . 55501 C(9) C(10) 2.488(8) yes . 55501 C(9) H(4) 2.904(8) no . 55501 C(9) H(5) 2.775(8) no . 55501 C(9) H(6) 3.320(8) no . 55501 C(9) H(12) 2.677(8) no . 55501 C(9) H(13) 2.664(8) no . 55501 C(9) H(14) 3.304(9) no . 55501 C(9) H(15) 3.517(8) no . 65501 C(9) H(16) 3.484(8) no . 65501 C(9) H(28) 3.368(7) no . 55404 C(9) H(44) 3.505(8) no . 65501 C(10) N(3) 3.100(7) yes . 55501 C(10) N(4) 2.415(7) yes . 55501 C(10) C(4) 3.072(7) yes . 55501 C(10) C(5) 2.574(7) yes . 55501 C(10) C(6) 1.540(7) yes . 55501 C(10) C(8) 2.921(8) yes . 55501 C(10) C(9) 2.488(8) yes . 55501 C(10) H(6) 3.154(7) no . 55501 C(10) H(7) 2.544(8) no . 55501 C(10) H(9) 3.307(8) no . 55501 C(10) H(10) 2.608(9) no . 55501 C(10) H(11) 2.720(8) no . 55501 C(10) H(18) 3.280(8) no . 55501 C(10) H(31) 3.248(8) no . 55404 C(10) H(32) 3.432(8) no . 55404 C(11) Ni(2) 3.033(5) yes . 55501 C(11) O(2) 2.970(6) yes . 55501 C(11) O(3) 3.581(5) yes . 55501 C(11) N(5) 2.190(6) yes . 55501 C(11) N(7) 2.464(6) yes . 55501 C(11) N(8) 2.501(6) yes . 55501 C(11) C(13) 2.179(7) yes . 55501 C(11) C(32) 3.354(8) yes . 55501 C(11) H(15) 2.114(7) no . 55501 C(11) H(16) 3.101(7) no . 55501 C(11) H(44) 3.283(8) no . 55501 C(11) H(45) 2.647(8) no . 55501 C(11) H(47) 3.569(8) no . 55404 C(12) N(5) 2.257(7) yes . 55501 C(12) N(6) 2.256(7) yes . 55501 C(12) N(8) 3.134(6) yes . 55501 C(12) C(14) 2.580(7) yes . 55501 C(12) H(10) 3.247(8) no . 45501 C(12) H(16) 2.072(7) no . 55501 C(12) H(17) 3.403(7) no . 45404 C(12) H(19) 3.490(7) no . 45404 C(12) H(35) 3.481(7) no . 45404 C(12) H(36) 3.338(7) no . 45404 C(12) H(44) 3.300(8) no . 55501 C(12) H(45) 3.057(7) no . 55501 C(13) Ni(1) 3.140(5) yes . 55501 C(13) N(1) 3.384(6) yes . 55503 C(13) N(6) 2.185(6) yes . 55501 C(13) N(9) 3.263(6) yes . 55503 C(13) C(3) 3.490(7) yes . 55503 C(13) C(11) 2.179(7) yes . 55501 C(13) C(23) 3.410(7) yes . 55503 C(13) H(2) 3.415(7) no . 55503 C(13) H(9) 3.543(8) no . 45501 C(13) H(10) 3.348(8) no . 45501 C(13) H(15) 2.109(7) no . 55501 C(13) H(19) 3.171(7) no . 45404 C(13) H(30) 3.131(7) no . 55503 C(13) H(44) 3.084(7) no . 55501 C(13) H(45) 3.461(7) no . 55501 C(14) Ni(2) 3.316(5) yes . 55501 C(14) O(2) 2.408(6) yes . 55501 C(14) O(3) 3.386(6) yes . 55501 C(14) N(5) 3.568(6) yes . 55501 C(14) N(6) 2.435(6) yes . 55501 C(14) C(12) 2.580(7) yes . 55501 C(14) C(15) 2.313(7) yes . 55501 C(14) C(18) 3.096(8) yes . 55501 C(14) C(17) 3.565(7) yes . 55501 C(14) C(16) 2.296(7) yes . 55501 C(14) C(20) 3.050(7) yes . 55501 C(14) H(15) 2.926(7) no . 55501 C(14) H(20) 3.481(8) no . 55501 C(14) H(21) 2.863(7) no . 55501 C(14) H(26) 3.445(7) no . 55501 C(14) H(27) 2.800(7) no . 55501 C(14) H(45) 3.006(8) no . 55501 C(15) O(2) 2.488(6) yes . 55501 C(15) N(8) 2.362(7) yes . 55501 C(15) C(14) 2.313(7) yes . 55501 C(15) C(16) 1.558(8) yes . 55501 C(15) C(19) 2.604(8) yes . 55501 C(15) C(20) 2.571(8) yes . 55501 C(15) H(20) 2.068(8) no . 55501 C(15) H(21) 2.046(7) no . 55501 C(15) H(22) 2.059(7) no . 55501 C(15) H(17) 2.055(7) no . 55501 C(15) H(18) 2.051(8) no . 55501 C(15) H(19) 2.040(7) no . 55501 C(15) H(23) 2.822(7) no . 55501 C(15) H(24) 2.752(7) no . 55501 C(15) H(25) 3.410(8) no . 55501 C(15) H(26) 3.371(8) no . 55501 C(15) H(27) 2.687(8) no . 55501 C(15) H(28) 2.835(7) no . 55501 C(18) O(2) 3.098(6) yes . 55501 C(18) N(7) 2.419(7) yes . 55501 C(18) N(8) 3.086(8) yes . 55501 C(18) N(13) 3.197(8) yes . 55404 C(18) C(14) 3.096(8) yes . 55501 C(18) C(17) 2.523(7) yes . 55501 C(18) C(16) 2.591(8) yes . 55501 C(18) C(19) 2.971(8) yes . 55501 C(18) H(17) 3.344(7) no . 55501 C(18) H(18) 2.686(7) no . 55501 C(18) H(19) 2.707(7) no . 55501 C(18) H(23) 3.210(8) no . 55501 C(18) H(24) 2.604(8) no . 55501 C(18) H(29) 3.312(8) no . 55502 C(18) H(48) 3.314(8) no . 55404 C(17) O(2) 2.912(6) yes . 55501 C(17) N(7) 2.467(6) yes . 55501 C(17) C(14) 3.565(7) yes . 55501 C(17) C(18) 2.523(7) yes . 55501 C(17) C(16) 2.607(8) yes . 55501 C(17) C(19) 3.469(8) yes . 55501 C(17) C(20) 2.913(8) yes . 55501 C(17) H(7) 3.156(8) no . 55501 C(17) H(14) 3.471(8) no . 55501 C(17) H(15) 3.528(7) no . 55504 C(17) H(16) 3.483(7) no . 55504 C(17) H(20) 2.722(7) no . 55501 C(17) H(21) 3.330(7) no . 55501 C(17) H(22) 2.705(7) no . 55501 C(17) H(23) 3.269(8) no . 55501 C(17) H(27) 2.917(8) no . 55501 C(17) H(28) 2.726(8) no . 55501 C(17) H(30) 3.573(7) no . 55502 C(17) H(35) 3.219(7) no . 55501 C(16) N(7) 2.320(7) yes . 55501 C(16) C(14) 2.296(7) yes . 55501 C(16) C(15) 1.558(8) yes . 55501 C(16) C(18) 2.591(8) yes . 55501 C(16) C(17) 2.607(8) yes . 55501 C(16) C(20) 1.543(7) yes . 55501 C(16) H(20) 3.395(8) no . 55501 C(16) H(21) 2.678(8) no . 55501 C(16) H(22) 2.866(8) no . 55501 C(16) H(17) 2.746(8) no . 55501 C(16) H(18) 3.405(8) no . 55501 C(16) H(19) 2.851(8) no . 55501 C(16) H(23) 2.042(8) no . 55501 C(16) H(24) 2.060(8) no . 55501 C(16) H(25) 2.065(8) no . 55501 C(16) H(26) 2.053(8) no . 55501 C(16) H(27) 2.063(7) no . 55501 C(16) H(28) 2.077(7) no . 55501 C(19) N(8) 2.497(7) yes . 55501 C(19) C(15) 2.604(8) yes . 55501 C(19) C(18) 2.971(8) yes . 55501 C(19) C(17) 3.469(8) yes . 55501 C(19) C(20) 2.508(8) yes . 55501 C(19) H(3) 3.143(7) no . 55502 C(19) H(4) 3.345(8) no . 55502 C(19) H(21) 2.960(8) no . 55501 C(19) H(22) 2.793(9) no . 55501 C(19) H(19) 3.291(8) no . 55501 C(19) H(26) 2.680(8) no . 55501 C(19) H(27) 3.328(8) no . 55501 C(19) H(28) 2.686(7) no . 55501 C(19) H(39) 3.300(7) no . 45404 C(20) N(7) 3.055(7) yes . 55501 C(20) N(8) 2.467(6) yes . 55501 C(20) C(14) 3.050(7) yes . 55501 C(20) C(15) 2.571(8) yes . 55501 C(20) C(17) 2.913(8) yes . 55501 C(20) C(16) 1.543(7) yes . 55501 C(20) C(19) 2.508(8) yes . 55501 C(20) H(10) 3.305(7) no . 45504 C(20) H(13) 3.386(8) no . 45504 C(20) H(17) 2.533(8) no . 55501 C(20) H(19) 3.166(8) no . 55501 C(20) H(23) 2.666(8) no . 55501 C(20) H(24) 3.334(8) no . 55501 C(20) H(25) 2.687(8) no . 55501 C(20) H(32) 3.571(8) no . 55501 C(20) H(35) 3.228(8) no . 55501 C(21) Ni(2) 3.045(5) yes . 55501 C(21) O(1) 3.499(6) yes . 55501 C(21) O(3) 2.987(6) yes . 55501 C(21) N(9) 2.195(6) yes . 55501 C(21) N(11) 2.451(6) yes . 55501 C(21) N(12) 2.483(5) yes . 55501 C(21) C(23) 2.198(6) yes . 55501 C(21) H(22) 3.320(7) no . 54502 C(21) H(29) 2.120(7) no . 55501 C(21) H(30) 3.120(7) no . 55501 C(21) H(43) 3.084(8) no . 55501 C(22) N(9) 2.247(6) yes . 55501 C(22) N(10) 2.261(6) yes . 55501 C(22) N(12) 3.104(6) yes . 55501 C(22) C(24) 2.573(7) yes . 55501 C(22) H(20) 3.594(7) no . 54502 C(22) H(22) 2.999(7) no . 54502 C(22) H(19) 3.169(7) no . 54502 C(22) H(30) 2.085(6) no . 55501 C(23) Ni(1) 3.135(5) yes . 55501 C(23) N(1) 3.306(6) yes . 55503 C(23) N(5) 3.351(6) yes . 55503 C(23) N(10) 2.193(6) yes . 55501 C(23) C(3) 3.472(7) yes . 55503 C(23) C(13) 3.410(7) yes . 55503 C(23) C(21) 2.198(6) yes . 55501 C(23) H(2) 3.198(7) no . 55503 C(23) H(16) 3.370(7) no . 55503 C(23) H(19) 2.981(7) no . 54502 C(23) H(29) 2.113(6) no . 55501 C(23) H(47) 3.196(8) no . 44502 C(24) Ni(2) 3.333(5) yes . 55501 C(24) O(1) 3.373(6) yes . 55501 C(24) O(3) 2.402(6) yes . 55501 C(24) N(9) 3.559(6) yes . 55501 C(24) N(10) 2.439(6) yes . 55501 C(24) C(22) 2.573(7) yes . 55501 C(24) C(25) 2.318(7) yes . 55501 C(24) C(26) 2.301(6) yes . 55501 C(24) C(27) 3.086(7) yes . 55501 C(24) C(28) 3.563(7) yes . 55501 C(24) C(29) 3.040(7) yes . 55501 C(24) C(30) 3.598(6) yes . 55501 C(24) H(29) 2.927(7) no . 55501 C(24) H(32) 3.450(7) no . 55501 C(24) H(33) 2.848(7) no . 55501 C(24) H(37) 3.455(7) no . 55501 C(24) H(38) 2.779(7) no . 55501 C(24) H(43) 3.000(8) no . 55501 C(25) O(3) 2.452(5) yes . 55501 C(25) N(12) 2.367(7) yes . 55501 C(25) C(24) 2.318(7) yes . 55501 C(25) C(26) 1.560(7) yes . 55501 C(25) C(29) 2.569(8) yes . 55501 C(25) C(30) 2.555(6) yes . 55501 C(25) H(31) 2.061(7) no . 55501 C(25) H(32) 2.052(8) no . 55501 C(25) H(33) 2.036(8) no . 55501 C(25) H(34) 2.011(8) no . 55501 C(25) H(35) 2.025(7) no . 55501 C(25) H(36) 2.025(7) no . 55501 C(25) H(37) 3.384(8) no . 55501 C(25) H(38) 2.671(8) no . 55501 C(25) H(39) 2.810(7) no . 55501 C(25) H(40) 2.780(6) no . 55501 C(25) H(41) 2.659(7) no . 55501 C(25) H(42) 3.377(7) no . 55501 C(26) N(11) 2.318(6) yes . 55501 C(26) C(24) 2.301(6) yes . 55501 C(26) C(25) 1.560(7) yes . 55501 C(26) C(27) 2.577(8) yes . 55501 C(26) C(28) 2.590(7) yes . 55501 C(26) H(31) 2.871(8) no . 55501 C(26) H(32) 3.376(8) no . 55501 C(26) H(33) 2.651(8) no . 55501 C(26) H(34) 2.715(7) no . 55501 C(26) H(35) 3.391(7) no . 55501 C(26) H(36) 2.842(7) no . 55501 C(26) H(37) 2.072(8) no . 55501 C(26) H(38) 2.052(8) no . 55501 C(26) H(39) 2.055(8) no . 55501 C(26) H(40) 2.026(6) no . 55501 C(26) H(41) 2.011(7) no . 55501 C(26) H(42) 2.050(7) no . 55501 C(27) O(3) 3.057(6) yes . 55501 C(27) N(11) 2.420(6) yes . 55501 C(27) N(12) 3.062(7) yes . 55501 C(27) C(24) 3.086(7) yes . 55501 C(27) C(26) 2.577(8) yes . 55501 C(27) C(28) 2.473(8) yes . 55501 C(27) C(30) 2.911(7) yes . 55501 C(27) H(13) 3.104(8) no . 45504 C(27) H(34) 3.290(8) no . 55501 C(27) H(35) 2.643(8) no . 55501 C(27) H(36) 2.667(8) no . 55501 C(27) H(40) 3.166(7) no . 55501 C(27) H(41) 2.491(7) no . 55501 C(27) H(43) 3.138(7) no . 55501 C(28) O(3) 2.885(6) yes . 55501 C(28) N(11) 2.472(6) yes . 55501 C(28) C(24) 3.563(7) yes . 55501 C(28) C(26) 2.590(7) yes . 55501 C(28) C(27) 2.473(8) yes . 55501 C(28) C(29) 2.928(8) yes . 55501 C(28) C(30) 3.380(7) yes . 55501 C(28) H(8) 3.388(8) no . 55501 C(28) H(15) 2.767(7) no . 55504 C(28) H(17) 3.090(7) no . 55501 C(28) H(27) 3.480(7) no . 55501 C(28) H(31) 2.652(8) no . 55501 C(28) H(32) 2.680(8) no . 55501 C(28) H(33) 3.281(8) no . 55501 C(28) H(38) 2.933(8) no . 55501 C(28) H(39) 2.720(8) no . 55501 C(28) H(40) 3.179(7) no . 55501 C(29) N(11) 3.040(6) yes . 55501 C(29) N(12) 2.472(7) yes . 55501 C(29) C(24) 3.040(7) yes . 55501 C(29) C(25) 2.569(8) yes . 55501 C(29) C(28) 2.928(8) yes . 55501 C(29) C(30) 2.493(8) yes . 55501 C(29) H(8) 3.363(8) no . 55501 C(29) H(24) 3.570(8) no . 55504 C(29) H(34) 2.533(7) no . 55501 C(29) H(36) 3.192(8) no . 55501 C(29) H(40) 2.658(7) no . 55501 C(29) H(41) 3.304(8) no . 55501 C(29) H(42) 2.703(8) no . 55501 C(30) N(12) 2.494(6) yes . 55501 C(30) C(24) 3.598(6) yes . 55501 C(30) C(25) 2.555(6) yes . 55501 C(30) C(27) 2.911(7) yes . 55501 C(30) C(28) 3.380(7) yes . 55501 C(30) C(29) 2.493(8) yes . 55501 C(30) H(31) 2.752(8) no . 55501 C(30) H(33) 2.898(7) no . 55501 C(30) H(36) 3.204(7) no . 55501 C(30) H(37) 2.711(8) no . 55501 C(30) H(38) 3.304(8) no . 55501 C(30) H(39) 2.650(8) no . 55501 C(31) H(5) 3.217(8) no . 45501 C(31) H(11) 3.058(8) no . 45501 C(31) H(32) 3.310(8) no . 55501 C(31) H(33) 3.525(8) no . 55501 C(31) H(43) 1.977(9) no . 55501 C(31) H(44) 1.991(8) no . 55501 C(31) H(45) 1.987(9) no . 55501 C(32) O(3) 3.164(7) yes . 55501 C(32) N(5) 3.567(7) yes . 55501 C(32) N(6) 3.325(7) yes . 55501 C(32) N(13) 2.562(9) yes . 55501 C(32) C(11) 3.354(8) yes . 55501 C(32) H(2) 3.239(8) no . 55503 C(32) H(11) 3.372(8) no . 45501 C(32) H(32) 3.235(7) no . 55501 C(32) H(33) 3.545(7) no . 55501 C(33) H(11) 3.374(8) no . 45501 C(33) H(12) 3.439(9) no . 45501 C(33) H(26) 3.373(9) no . 55501 C(33) H(40) 3.507(8) no . 45404 C(33) H(46) 1.994(9) no . 55501 C(33) H(47) 2.00(1) no . 55501 C(33) H(48) 2.001(9) no . 55501 C(34) O(2) 3.244(6) yes . 45504 C(34) N(2) 3.486(7) yes . 45504 C(34) N(14) 2.615(9) yes . 55501 C(34) C(1) 3.428(8) yes . 45504 C(34) H(6) 3.311(8) no . 45501 C(34) H(20) 3.476(8) no . 45504 C(34) H(30) 3.264(8) no . 45502 H(1) N(1) 3.193(7) no . 55501 H(1) N(2) 3.188(7) no . 55501 H(1) N(4) 3.077(6) no . 55501 H(1) C(1) 2.134(7) no . 55501 H(1) C(3) 2.126(8) no . 55501 H(1) C(4) 2.934(7) no . 55501 H(1) C(7) 3.486(7) no . 65503 H(2) Ni(1) 3.333(5) no . 55501 H(2) N(1) 2.047(6) no . 55501 H(2) N(2) 3.098(6) no . 55501 H(2) N(5) 3.128(7) no . 55503 H(2) N(9) 3.108(7) no . 55503 H(2) C(1) 3.109(7) no . 55501 H(2) C(2) 2.093(7) no . 55501 H(2) C(13) 3.415(7) no . 55503 H(2) C(23) 3.198(7) no . 55503 H(2) C(30) 3.032(7) no . 55401 H(2) C(32) 3.239(8) no . 55503 H(3) O(1) 2.775(6) no . 55501 H(3) N(3) 2.597(6) no . 55501 H(3) C(4) 3.530(7) no . 55501 H(3) C(5) 2.061(7) no . 55501 H(3) C(6) 3.385(7) no . 55501 H(3) C(8) 2.671(7) no . 55501 H(3) C(19) 3.143(7) no . 54502 H(4) O(1) 3.298(7) no . 55501 H(4) N(3) 2.582(7) no . 55501 H(4) N(4) 2.872(6) no . 55501 H(4) C(2) 3.455(8) no . 65503 H(4) C(4) 2.882(7) no . 55501 H(4) C(5) 2.043(7) no . 55501 H(4) C(6) 2.676(7) no . 55501 H(4) C(8) 3.292(7) no . 55501 H(4) C(9) 2.904(8) no . 55501 H(4) C(19) 3.345(8) no . 54502 H(5) N(3) 3.254(6) no . 55501 H(5) N(13) 2.902(7) no . 65501 H(5) C(5) 2.058(7) no . 55501 H(5) C(6) 2.855(7) no . 55501 H(5) C(8) 2.654(8) no . 55501 H(5) C(9) 2.775(8) no . 55501 H(5) C(31) 3.217(8) no . 65501 H(6) N(3) 3.304(6) no . 55501 H(6) N(13) 3.140(8) no . 65501 H(6) C(5) 2.043(7) no . 55501 H(6) C(6) 2.845(7) no . 55501 H(6) C(7) 2.678(7) no . 55501 H(6) C(9) 3.320(8) no . 55501 H(6) C(10) 3.154(7) no . 55501 H(6) C(34) 3.311(8) no . 65501 H(7) O(1) 3.114(6) no . 55501 H(7) O(2) 3.564(6) no . 55501 H(7) N(3) 2.665(6) no . 55501 H(7) C(5) 2.025(7) no . 55501 H(7) C(6) 2.729(8) no . 55501 H(7) C(7) 3.296(7) no . 55501 H(7) C(10) 2.544(8) no . 55501 H(7) C(17) 3.156(8) no . 55501 H(8) O(1) 2.689(6) no . 55501 H(8) N(3) 2.675(6) no . 55501 H(8) C(5) 2.038(7) no . 55501 H(8) C(6) 3.394(8) no . 55501 H(8) C(7) 2.637(8) no . 55501 H(8) C(28) 3.388(8) no . 55501 H(8) C(29) 3.363(8) no . 55501 H(9) N(4) 2.648(7) no . 55501 H(9) C(2) 3.452(8) no . 65503 H(9) C(3) 3.555(8) no . 65503 H(9) C(4) 3.584(8) no . 55501 H(9) C(5) 2.756(8) no . 55501 H(9) C(6) 2.027(8) no . 55501 H(9) C(7) 2.608(8) no . 55501 H(9) C(10) 3.307(8) no . 55501 H(9) C(13) 3.543(8) no . 65501 H(10) N(4) 2.645(7) no . 55501 H(10) C(5) 3.380(8) no . 55501 H(10) C(6) 2.018(8) no . 55501 H(10) C(10) 2.608(9) no . 55501 H(10) C(12) 3.247(8) no . 65501 H(10) C(13) 3.348(8) no . 65501 H(10) C(20) 3.305(7) no . 55404 H(11) N(4) 3.309(7) no . 55501 H(11) N(13) 3.269(7) no . 65501 H(11) N(14) 3.161(8) no . 65501 H(11) C(5) 2.825(8) no . 55501 H(11) C(6) 2.051(8) no . 55501 H(11) C(7) 3.129(8) no . 55501 H(11) C(8) 3.313(8) no . 55501 H(11) C(10) 2.720(8) no . 55501 H(11) C(31) 3.058(8) no . 65501 H(11) C(32) 3.372(8) no . 65501 H(11) C(33) 3.374(8) no . 65501 H(12) N(4) 3.250(7) no . 55501 H(12) C(5) 2.816(7) no . 55501 H(12) C(6) 2.060(7) no . 55501 H(12) C(8) 2.718(8) no . 55501 H(12) C(9) 2.677(8) no . 55501 H(12) C(33) 3.439(9) no . 65501 H(13) N(4) 2.586(7) no . 55501 H(13) C(4) 3.465(8) no . 55501 H(13) C(5) 3.383(7) no . 55501 H(13) C(6) 2.067(7) no . 55501 H(13) C(9) 2.664(8) no . 55501 H(13) C(20) 3.386(8) no . 55404 H(13) C(27) 3.104(8) no . 55404 H(14) O(2) 3.000(7) no . 55501 H(14) N(3) 2.806(7) no . 55501 H(14) N(4) 2.574(7) no . 55501 H(14) C(4) 2.853(7) no . 55501 H(14) C(5) 2.693(7) no . 55501 H(14) C(6) 2.058(8) no . 55501 H(14) C(8) 2.927(7) no . 55501 H(14) C(9) 3.304(9) no . 55501 H(14) C(17) 3.471(8) no . 55501 H(15) N(5) 3.179(7) no . 55501 H(15) N(6) 3.172(7) no . 55501 H(15) N(8) 3.065(6) no . 55501 H(15) C(9) 3.517(8) no . 45501 H(15) C(11) 2.114(7) no . 55501 H(15) C(13) 2.109(7) no . 55501 H(15) C(14) 2.926(7) no . 55501 H(15) C(17) 3.528(7) no . 45404 H(15) C(28) 2.767(7) no . 45404 H(16) Ni(1) 3.345(5) no . 55501 H(16) N(1) 3.104(6) no . 55503 H(16) N(5) 2.056(6) no . 55501 H(16) N(6) 3.097(6) no . 55501 H(16) N(9) 3.119(7) no . 55503 H(16) C(3) 3.201(7) no . 55503 H(16) C(9) 3.484(8) no . 45501 H(16) C(11) 3.101(7) no . 55501 H(16) C(12) 2.072(7) no . 55501 H(16) C(17) 3.483(7) no . 45404 H(16) C(23) 3.370(7) no . 55503 H(20) O(2) 2.831(6) no . 55501 H(20) N(7) 2.596(7) no . 55501 H(20) N(13) 2.763(7) no . 55404 H(20) C(14) 3.481(8) no . 55501 H(20) C(15) 2.068(8) no . 55501 H(20) C(17) 2.722(7) no . 55501 H(20) C(16) 3.395(8) no . 55501 H(20) C(22) 3.594(7) no . 55502 H(20) C(34) 3.476(8) no . 55404 H(21) O(2) 3.387(6) no . 55501 H(21) N(7) 2.586(7) no . 55501 H(21) N(8) 2.748(7) no . 55501 H(21) N(13) 3.028(8) no . 55404 H(21) C(14) 2.863(7) no . 55501 H(21) C(15) 2.046(7) no . 55501 H(21) C(17) 3.330(7) no . 55501 H(21) C(16) 2.678(8) no . 55501 H(21) C(19) 2.960(8) no . 55501 H(22) N(7) 3.248(7) no . 55501 H(22) N(12) 3.414(7) no . 55502 H(22) N(13) 3.289(7) no . 55404 H(22) C(15) 2.059(7) no . 55501 H(22) C(17) 2.705(7) no . 55501 H(22) C(16) 2.866(8) no . 55501 H(22) C(19) 2.793(9) no . 55501 H(22) C(21) 3.320(7) no . 55502 H(22) C(22) 2.999(7) no . 55502 H(17) O(2) 3.094(6) no . 55501 H(17) O(3) 3.366(6) no . 55501 H(17) N(7) 2.663(6) no . 55501 H(17) C(12) 3.403(7) no . 55504 H(17) C(15) 2.055(7) no . 55501 H(17) C(18) 3.344(7) no . 55501 H(17) C(16) 2.746(8) no . 55501 H(17) C(20) 2.533(8) no . 55501 H(17) C(28) 3.090(7) no . 55501 H(18) O(2) 2.642(6) no . 55501 H(18) N(7) 2.654(7) no . 55501 H(18) C(8) 3.297(8) no . 55501 H(18) C(10) 3.280(8) no . 55501 H(18) C(15) 2.051(8) no . 55501 H(18) C(18) 2.686(7) no . 55501 H(18) C(16) 3.405(8) no . 55501 H(19) N(7) 3.277(6) no . 55501 H(19) C(12) 3.490(7) no . 55504 H(19) C(13) 3.171(7) no . 55504 H(19) C(15) 2.040(7) no . 55501 H(19) C(18) 2.707(7) no . 55501 H(19) C(16) 2.851(8) no . 55501 H(19) C(19) 3.291(8) no . 55501 H(19) C(20) 3.166(8) no . 55501 H(19) C(22) 3.169(7) no . 55502 H(19) C(23) 2.981(7) no . 55502 H(23) N(8) 3.301(7) no . 55501 H(23) C(15) 2.822(7) no . 55501 H(23) C(18) 3.210(8) no . 55501 H(23) C(17) 3.269(8) no . 55501 H(23) C(16) 2.042(8) no . 55501 H(23) C(20) 2.666(8) no . 55501 H(24) N(8) 2.692(7) no . 55501 H(24) C(7) 3.561(8) no . 55502 H(24) C(15) 2.752(7) no . 55501 H(24) C(18) 2.604(8) no . 55501 H(24) C(16) 2.060(8) no . 55501 H(24) C(20) 3.334(8) no . 55501 H(24) C(29) 3.570(8) no . 45404 H(25) N(8) 2.693(7) no . 55501 H(25) C(7) 3.293(7) no . 55502 H(25) C(15) 3.410(8) no . 55501 H(25) C(16) 2.065(8) no . 55501 H(25) C(20) 2.687(8) no . 55501 H(26) N(4) 3.095(7) no . 45504 H(26) N(8) 2.628(6) no . 55501 H(26) N(14) 2.971(8) no . 55501 H(26) C(14) 3.445(7) no . 55501 H(26) C(15) 3.371(8) no . 55501 H(26) C(16) 2.053(8) no . 55501 H(26) C(19) 2.680(8) no . 55501 H(26) C(33) 3.373(9) no . 55501 H(27) O(3) 2.895(7) no . 55501 H(27) N(7) 2.745(7) no . 55501 H(27) N(8) 2.642(6) no . 55501 H(27) C(14) 2.800(7) no . 55501 H(27) C(15) 2.687(8) no . 55501 H(27) C(17) 2.917(8) no . 55501 H(27) C(16) 2.063(7) no . 55501 H(27) C(19) 3.328(8) no . 55501 H(27) C(28) 3.480(7) no . 55501 H(28) N(4) 3.350(7) no . 45504 H(28) N(7) 3.599(6) no . 55501 H(28) N(8) 3.296(6) no . 55501 H(28) C(9) 3.368(7) no . 45504 H(28) C(15) 2.835(7) no . 55501 H(28) C(17) 2.726(8) no . 55501 H(28) C(16) 2.077(7) no . 55501 H(28) C(19) 2.686(7) no . 55501 H(29) N(9) 3.167(6) no . 55501 H(29) N(10) 3.180(6) no . 55501 H(29) N(12) 3.025(6) no . 55501 H(29) C(18) 3.312(8) no . 54502 H(29) C(21) 2.120(7) no . 55501 H(29) C(23) 2.113(6) no . 55501 H(29) C(24) 2.927(7) no . 55501 H(30) Ni(1) 3.336(5) no . 55501 H(30) N(1) 3.146(6) no . 55503 H(30) N(5) 3.077(6) no . 55503 H(30) N(9) 2.047(6) no . 55501 H(30) N(10) 3.104(6) no . 55501 H(30) C(3) 3.408(7) no . 55503 H(30) C(13) 3.131(7) no . 55503 H(30) C(17) 3.573(7) no . 54502 H(30) C(21) 3.120(7) no . 55501 H(30) C(22) 2.085(6) no . 55501 H(30) C(34) 3.264(8) no . 44502 H(31) N(11) 3.256(6) no . 55501 H(31) C(10) 3.248(8) no . 45504 H(31) C(25) 2.061(7) no . 55501 H(31) C(26) 2.871(8) no . 55501 H(31) C(28) 2.652(8) no . 55501 H(31) C(30) 2.752(8) no . 55501 H(32) O(3) 2.773(6) no . 55501 H(32) N(11) 2.580(7) no . 55501 H(32) C(10) 3.432(8) no . 45504 H(32) C(20) 3.571(8) no . 55501 H(32) C(24) 3.450(7) no . 55501 H(32) C(25) 2.052(8) no . 55501 H(32) C(26) 3.376(8) no . 55501 H(32) C(28) 2.680(8) no . 55501 H(32) C(31) 3.310(8) no . 55501 H(32) C(32) 3.235(7) no . 55501 H(33) O(3) 3.358(6) no . 55501 H(33) N(11) 2.584(7) no . 55501 H(33) N(12) 2.706(7) no . 55501 H(33) C(24) 2.848(7) no . 55501 H(33) C(25) 2.036(8) no . 55501 H(33) C(26) 2.651(8) no . 55501 H(33) C(28) 3.281(8) no . 55501 H(33) C(30) 2.898(7) no . 55501 H(33) C(31) 3.525(8) no . 55501 H(33) C(32) 3.545(7) no . 55501 H(34) O(3) 3.063(6) no . 55501 H(34) N(11) 2.650(7) no . 55501 H(34) C(8) 3.242(8) no . 55501 H(34) C(25) 2.011(8) no . 55501 H(34) C(26) 2.715(7) no . 55501 H(34) C(27) 3.290(8) no . 55501 H(34) C(29) 2.533(7) no . 55501 H(35) O(3) 2.616(6) no . 55501 H(35) N(11) 2.660(6) no . 55501 H(35) C(12) 3.481(7) no . 55504 H(35) C(17) 3.219(7) no . 55501 H(35) C(20) 3.228(8) no . 55501 H(35) C(25) 2.025(7) no . 55501 H(35) C(26) 3.391(7) no . 55501 H(35) C(27) 2.643(8) no . 55501 H(36) N(8) 3.340(7) no . 55504 H(36) N(11) 3.289(6) no . 55501 H(36) N(14) 2.845(7) no . 55504 H(36) C(12) 3.338(7) no . 55504 H(36) C(25) 2.025(7) no . 55501 H(36) C(26) 2.842(7) no . 55501 H(36) C(27) 2.667(8) no . 55501 H(36) C(29) 3.192(8) no . 55501 H(36) C(30) 3.204(7) no . 55501 H(37) N(12) 2.660(7) no . 55501 H(37) C(24) 3.455(7) no . 55501 H(37) C(25) 3.384(8) no . 55501 H(37) C(26) 2.072(8) no . 55501 H(37) C(30) 2.711(8) no . 55501 H(38) O(1) 3.085(6) no . 55501 H(38) N(11) 2.715(7) no . 55501 H(38) N(12) 2.643(7) no . 55501 H(38) C(8) 3.584(8) no . 55501 H(38) C(24) 2.779(7) no . 55501 H(38) C(25) 2.671(8) no . 55501 H(38) C(26) 2.052(8) no . 55501 H(38) C(28) 2.933(8) no . 55501 H(38) C(30) 3.304(8) no . 55501 H(39) N(8) 3.513(7) no . 55504 H(39) N(11) 3.571(6) no . 55501 H(39) N(12) 3.291(7) no . 55501 H(39) C(19) 3.300(7) no . 55504 H(39) C(25) 2.810(7) no . 55501 H(39) C(26) 2.055(8) no . 55501 H(39) C(28) 2.720(8) no . 55501 H(39) C(30) 2.650(8) no . 55501 H(40) N(12) 3.305(6) no . 55501 H(40) N(14) 3.072(8) no . 55504 H(40) C(25) 2.780(6) no . 55501 H(40) C(26) 2.026(6) no . 55501 H(40) C(27) 3.166(7) no . 55501 H(40) C(28) 3.179(7) no . 55501 H(40) C(29) 2.658(7) no . 55501 H(40) C(33) 3.507(8) no . 55504 H(41) N(12) 2.666(6) no . 55501 H(41) C(25) 2.659(7) no . 55501 H(41) C(26) 2.011(7) no . 55501 H(41) C(27) 2.491(7) no . 55501 H(41) C(29) 3.304(8) no . 55501 H(42) N(12) 2.698(5) no . 55501 H(42) C(25) 3.377(7) no . 55501 H(42) C(26) 2.050(7) no . 55501 H(42) C(29) 2.703(8) no . 55501 H(43) O(3) 2.566(7) no . 55501 H(43) N(6) 3.431(7) no . 55501 H(43) N(10) 3.145(8) no . 55501 H(43) N(11) 2.793(7) no . 55501 H(43) N(13) 2.999(9) no . 55501 H(43) C(21) 3.084(8) no . 55501 H(43) C(24) 3.000(8) no . 55501 H(43) C(27) 3.138(7) no . 55501 H(43) C(31) 1.977(9) no . 55501 H(44) N(5) 2.993(7) no . 55501 H(44) N(6) 3.108(7) no . 55501 H(44) N(10) 3.568(8) no . 55501 H(44) N(13) 3.006(8) no . 55501 H(44) C(3) 3.194(8) no . 55503 H(44) C(9) 3.505(8) no . 45501 H(44) C(11) 3.283(8) no . 55501 H(44) C(12) 3.300(8) no . 55501 H(44) C(13) 3.084(7) no . 55501 H(44) C(31) 1.991(8) no . 55501 H(45) O(3) 2.914(7) no . 55501 H(45) N(5) 3.411(7) no . 55501 H(45) N(6) 2.910(7) no . 55501 H(45) N(8) 3.423(8) no . 55501 H(45) N(13) 3.038(9) no . 55501 H(45) N(14) 3.454(9) no . 55501 H(45) C(11) 2.647(8) no . 55501 H(45) C(12) 3.057(7) no . 55501 H(45) C(13) 3.461(7) no . 55501 H(45) C(14) 3.006(8) no . 55501 H(45) C(31) 1.987(9) no . 55501 H(46) Ni(2) 3.590(6) no . 45504 H(46) O(2) 2.563(7) no . 45504 H(46) N(1) 3.425(7) no . 45504 H(46) N(2) 2.893(7) no . 45504 H(46) N(4) 3.484(8) no . 45504 H(46) N(7) 3.362(7) no . 45504 H(46) N(14) 3.057(8) no . 55501 H(46) C(1) 2.725(8) no . 45504 H(46) C(2) 3.222(8) no . 45504 H(46) C(3) 3.576(8) no . 45504 H(46) C(4) 3.072(8) no . 45504 H(46) C(33) 1.994(9) no . 55501 H(47) O(2) 3.482(6) no . 45504 H(47) N(1) 3.125(7) no . 45504 H(47) N(2) 3.207(7) no . 45504 H(47) N(6) 3.378(7) no . 45504 H(47) N(14) 3.072(9) no . 55501 H(47) C(1) 3.427(8) no . 45504 H(47) C(2) 3.519(8) no . 45504 H(47) C(3) 3.294(8) no . 45504 H(47) C(11) 3.569(8) no . 45504 H(47) C(23) 3.196(8) no . 45502 H(47) C(33) 2.00(1) no . 55501 H(48) O(2) 3.243(6) no . 45504 H(48) N(7) 3.438(7) no . 45504 H(48) N(13) 3.045(8) no . 55501 H(48) N(14) 3.067(9) no . 55501 H(48) C(8) 3.373(8) no . 45501 H(48) C(18) 3.314(8) no . 45504 H(48) C(33) 2.001(9) no . 55501 Ni(1) Ni(2) 3.681(3) yes . . #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC284743rev.cif' data_[Ni3(pzIN)6]_x(solvent) _database_code_depnum_ccdc_archive 'CCDC 284743' _audit_creation_method SHELXL-97 #============================================================================== _chemical_formula_sum 'C64 H96 N26 Ni3 O9 ' _chemical_formula_moiety 'C60 H84 N24 Ni3 O6 2(C2 H3 N1) 3(H2 O1)' _chemical_formula_weight 1549.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting cubic _symmetry_space_group_name_H-M Pa-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'z, x, y' 'y, z, x' 'x+1/2, -y+1/2, -z' 'z+1/2, -x+1/2, -y' 'y+1/2, -z+1/2, -x' '-x, y+1/2, -z+1/2' '-z, x+1/2, -y+1/2' '-y, z+1/2, -x+1/2' '-x+1/2, -y, z+1/2' '-z+1/2, -x, y+1/2' '-y+1/2, -z, x+1/2' '-x, -y, -z' '-z, -x, -y' '-y, -z, -x' '-x-1/2, y-1/2, z' '-z-1/2, x-1/2, y' '-y-1/2, z-1/2, x' 'x, -y-1/2, z-1/2' 'z, -x-1/2, y-1/2' 'y, -z-1/2, x-1/2' 'x-1/2, y, -z-1/2' 'z-1/2, x, -y-1/2' 'y-1/2, z, -x-1/2' _cell_length_a 20.827(2) _cell_length_b 20.827(2) _cell_length_c 20.827(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9034.5(17) _cell_formula_units_Z 4 _cell_measurement_temperature 98(2) _cell_measurement_reflns_used 61025 _cell_measurement_theta_min 3.09 _cell_measurement_theta_max 27.47 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.139 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3272 _exptl_absorpt_coefficient_mu 0.678 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7404 _exptl_absorpt_correction_T_max 0.7909 _exptl_absorpt_process_details 'Shape (Higashi,1999)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 98(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-AXIS Rapid' _diffrn_measurement_method 'omega scan' _diffrn_detector_area_resol_mean 0.1 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 83036 _diffrn_reflns_av_R_equivalents 0.043 _diffrn_reflns_av_sigmaI/netI 0.0142 _diffrn_reflns_limit_h_min 2 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 3.24 _diffrn_reflns_theta_max 27.47 _reflns_number_total 3457 _reflns_number_gt 2957 _reflns_threshold_expression >2sigma(I) _computing_data_collection PROCESS-AUTO(1998) _computing_cell_refinement PROCESS-AUTO(1998) _computing_data_reduction PROCESS-AUTO(1998) _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. There were appreciable electron densities in the clearance among the [Ni3(pzIN)6] molecules. We tentatively assigned them to CH3CN and water molecules and the R values could be considerably reduced (R (I > 2sigma(I)) = 0.081; without solvent molecules, R (I > 2sigma(I)) = 0.12). Owing to such a solvent disorder, the residual electron densities remained somewhat large and the solvent molecules having the 1/3 occupancy showed an unrealistic form. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1892P)^2^+8.9900P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3457 _refine_ls_number_parameters 208 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0810 _refine_ls_R_factor_gt 0.0742 _refine_ls_wR_factor_ref 0.2622 _refine_ls_wR_factor_gt 0.2531 _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_restrained_S_all 1.091 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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 Ni1 Ni 0.0000 0.0000 0.0000 0.0216(3) Uani 1 6 d S . . Ni2 Ni 0.100780(17) 0.100780(17) 0.100780(17) 0.0262(3) Uani 1 3 d S . . O1 O 0.09866(13) 0.10953(13) 0.20116(13) 0.0420(7) Uani 1 1 d . A . N1 N 0.05576(16) 0.14837(14) 0.22576(13) 0.0373(7) Uani 1 1 d . . . N2 N -0.0372(2) 0.1969(2) 0.2452(2) 0.0664(12) Uani 1 1 d . . . N3 N 0.00462(14) 0.09768(12) 0.10734(12) 0.0265(6) Uani 1 1 d . A . N4 N -0.03390(12) 0.07119(12) 0.06246(11) 0.0251(6) Uani 1 1 d . A . C1 C -0.00519(19) 0.15844(19) 0.20639(17) 0.0414(9) Uani 1 1 d . A . C4 C -0.03305(16) 0.12739(15) 0.15022(15) 0.0322(7) Uani 1 1 d . . . C5 C -0.09742(16) 0.12196(18) 0.13307(18) 0.0367(8) Uani 1 1 d . A . H5 H -0.1340 0.1389 0.1544 0.043(12) Uiso 1 1 calc R . . C6 C -0.09495(15) 0.08582(17) 0.07719(17) 0.0313(7) Uani 1 1 d . . . H6 H -0.1313 0.0732 0.0528 0.043(11) Uiso 1 1 calc R A . C2 C 0.0660(3) 0.1791(3) 0.2898(2) 0.0507(15) Uani 0.858(7) 1 d P A 1 C3 C 0.0100(3) 0.2290(3) 0.2883(3) 0.0582(15) Uani 0.858(7) 1 d P A 1 C21 C 0.1328(3) 0.2038(3) 0.2975(3) 0.0615(16) Uani 0.858(7) 1 d P A 1 H11 H 0.1546 0.2032 0.2558 0.074 Uiso 0.858(7) 1 calc PR A 1 H12 H 0.1562 0.1765 0.3278 0.074 Uiso 0.858(7) 1 calc PR A 1 H13 H 0.1315 0.2479 0.3138 0.074 Uiso 0.858(7) 1 calc PR A 1 C22 C 0.0526(5) 0.1241(3) 0.3397(2) 0.081(2) Uani 0.858(7) 1 d P A 1 H14 H 0.0261 0.1409 0.3748 0.097 Uiso 0.858(7) 1 calc PR A 1 H15 H 0.0934 0.1082 0.3569 0.097 Uiso 0.858(7) 1 calc PR A 1 H16 H 0.0298 0.0888 0.3184 0.097 Uiso 0.858(7) 1 calc PR A 1 C31 C -0.0201(5) 0.2431(5) 0.3523(4) 0.105(3) Uani 0.858(7) 1 d P A 1 H31 H 0.0108 0.2661 0.3794 0.125 Uiso 0.858(7) 1 calc PR A 1 H32 H -0.0323 0.2028 0.3732 0.125 Uiso 0.858(7) 1 calc PR A 1 H33 H -0.0584 0.2698 0.3461 0.125 Uiso 0.858(7) 1 calc PR A 1 C32 C 0.0310(3) 0.2910(3) 0.2562(3) 0.0676(17) Uani 0.858(7) 1 d P A 1 H34 H 0.0192 0.2899 0.2107 0.081 Uiso 0.858(7) 1 calc PR A 1 H35 H 0.0777 0.2956 0.2602 0.081 Uiso 0.858(7) 1 calc PR A 1 H36 H 0.0098 0.3274 0.2771 0.081 Uiso 0.858(7) 1 calc PR A 1 C2B C 0.0692(15) 0.201(3) 0.291(3) 0.11(3) Uiso 0.142(7) 1 d PD A 2 C3B C 0.0122(19) 0.2038(13) 0.3067(17) 0.057(10) Uiso 0.142(7) 1 d PD A 2 C21B C 0.1079(13) 0.2480(12) 0.2486(12) 0.040(6) Uiso 0.142(7) 1 d PD A 2 H11B H 0.0784 0.2786 0.2285 0.048 Uiso 0.142(7) 1 calc PR A 2 H12B H 0.1308 0.2240 0.2152 0.048 Uiso 0.142(7) 1 calc PR A 2 H13B H 0.1389 0.2712 0.2753 0.048 Uiso 0.142(7) 1 calc PR A 2 C22B C 0.1211(13) 0.1604(13) 0.3263(13) 0.041(6) Uiso 0.142(7) 1 d PD A 2 H14B H 0.1222 0.1727 0.3717 0.049 Uiso 0.142(7) 1 calc PR A 2 H15B H 0.1631 0.1684 0.3067 0.049 Uiso 0.142(7) 1 calc PR A 2 H16B H 0.1106 0.1146 0.3227 0.049 Uiso 0.142(7) 1 calc PR A 2 C31B C -0.0153(16) 0.1541(15) 0.3549(15) 0.053(7) Uiso 0.142(7) 1 d PD A 2 H31B H -0.0161 0.1730 0.3980 0.064 Uiso 0.142(7) 1 calc PR A 2 H32B H 0.0119 0.1157 0.3551 0.064 Uiso 0.142(7) 1 calc PR A 2 H33B H -0.0590 0.1424 0.3421 0.064 Uiso 0.142(7) 1 calc PR A 2 C32B C -0.0060(16) 0.2738(14) 0.3245(19) 0.055(8) Uiso 0.142(7) 1 d PD A 2 H34B H -0.0374 0.2902 0.2935 0.066 Uiso 0.142(7) 1 calc PR A 2 H35B H 0.0326 0.3007 0.3236 0.066 Uiso 0.142(7) 1 calc PR A 2 H36B H -0.0247 0.2746 0.3677 0.066 Uiso 0.142(7) 1 calc PR A 2 O10 O 0.0000 0.0000 0.5000 0.175(10) Uani 1 6 d S . . N10 N 0.1499(7) 0.0093(8) 0.4325(11) 0.095(6) Uani 0.33 1 d P . . C11 C 0.1902(6) -0.0197(6) 0.4458(7) 0.051(3) Uani 0.33 1 d P . . C10 C 0.2562(5) -0.0322(5) 0.4737(5) 0.0099(19) Uiso 0.20 1 d P . . C10B C 0.2219(9) -0.0772(9) 0.4538(9) 0.018(3) Uiso 0.13 1 d P . . O20 O 0.3083(6) 0.3083(6) 0.3083(6) 0.114(6) Uani 0.50 3 d SP . . O20B O 0.2749(13) 0.3559(10) 0.2693(10) 0.072(6) Uani 0.17 1 d P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ni1 0.0216(3) 0.0216(3) 0.0216(3) -0.00262(16) -0.00262(16) -0.00262(16) Ni2 0.0262(3) 0.0262(3) 0.0262(3) -0.00421(12) -0.00421(12) -0.00421(12) O1 0.0558(17) 0.0395(14) 0.0306(13) -0.0061(10) -0.0093(10) -0.0021(11) N1 0.0506(17) 0.0347(14) 0.0268(13) -0.0084(11) -0.0013(12) -0.0067(12) N2 0.059(2) 0.077(3) 0.063(2) -0.049(2) 0.0206(19) -0.019(2) N3 0.0317(14) 0.0233(12) 0.0243(12) -0.0047(9) -0.0013(9) -0.0031(9) N4 0.0250(12) 0.0260(12) 0.0243(11) -0.0031(9) -0.0013(9) -0.0030(9) C1 0.051(2) 0.0417(19) 0.0314(17) -0.0116(14) 0.0095(15) -0.0131(15) C4 0.0386(17) 0.0289(15) 0.0292(15) -0.0053(12) 0.0046(12) -0.0045(12) C5 0.0323(17) 0.0374(17) 0.0405(19) -0.0066(15) 0.0100(13) -0.0013(13) C6 0.0266(14) 0.0318(15) 0.0355(17) -0.0025(14) 0.0022(12) -0.0019(12) C2 0.082(4) 0.043(3) 0.028(2) -0.0191(18) -0.013(2) -0.003(2) C3 0.080(4) 0.053(3) 0.042(3) -0.029(3) 0.001(3) 0.000(3) C21 0.080(4) 0.052(3) 0.052(3) -0.015(2) -0.028(3) -0.007(3) C22 0.149(7) 0.067(4) 0.026(2) -0.007(2) -0.002(3) -0.025(4) C31 0.165(9) 0.092(6) 0.057(4) -0.052(4) 0.018(5) 0.007(6) C32 0.081(4) 0.050(3) 0.072(4) -0.019(3) -0.021(3) -0.004(3) O10 0.175(10) 0.175(10) 0.175(10) -0.003(8) 0.003(8) 0.003(8) N10 0.053(8) 0.080(10) 0.152(18) 0.050(11) 0.004(9) -0.011(7) C11 0.047(6) 0.036(5) 0.070(8) 0.017(5) 0.019(6) 0.017(5) O20 0.114(6) 0.114(6) 0.114(6) -0.005(7) -0.005(7) -0.005(7) O20B 0.102(17) 0.053(11) 0.062(12) 0.029(10) -0.021(12) 0.012(11) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. The one Ni atom (Ni1) lies at the origin with imposed -3 symmetry while the other Ni atom (Ni2) lies at a site with imposed three fold symmetry. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ni1 N4 2.095(2) 13 ? Ni1 N4 2.095(2) 15 ? Ni1 N4 2.095(2) 2 ? Ni1 N4 2.095(2) 3 ? Ni1 N4 2.095(2) . ? Ni1 N4 2.095(2) 14 ? Ni2 N3 2.008(3) 2 ? Ni2 N3 2.008(3) . ? Ni2 N3 2.008(3) 3 ? Ni2 O1 2.099(3) 2 ? Ni2 O1 2.099(3) . ? Ni2 O1 2.099(3) 3 ? O1 N1 1.310(4) . ? N1 C1 1.348(5) . ? N1 C2 1.495(5) . ? N1 C2B 1.76(8) . ? N2 C1 1.319(5) . ? N2 C3 1.490(7) . ? N2 C3B 1.65(4) . ? N3 C4 1.340(4) . ? N3 N4 1.350(3) . ? N4 C6 1.343(4) . ? C1 C4 1.457(5) . ? C4 C5 1.392(5) . ? C5 C6 1.387(5) . ? C2 C21 1.492(9) . ? C2 C3 1.562(9) . ? C2 C22 1.573(9) . ? C3 C31 1.503(8) . ? C3 C32 1.517(10) . ? C2B C3B 1.23(5) . ? C2B C22B 1.550(10) . ? C2B C21B 1.551(10) . ? C3B C31B 1.550(10) . ? C3B C32B 1.551(10) . ? N10 C11 1.072(19) . ? C11 C10B 1.38(2) . ? C11 C10 1.514(17) . ? C10 C10B 1.25(2) . ? O20 O20B 1.458(18) 3 ? O20 O20B 1.458(18) 2 ? O20 O20B 1.458(18) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N4 Ni1 N4 90.47(9) 13 15 ? N4 Ni1 N4 89.53(9) 13 2 ? N4 Ni1 N4 89.53(9) 15 2 ? N4 Ni1 N4 89.53(9) 13 3 ? N4 Ni1 N4 180.00(19) 15 3 ? N4 Ni1 N4 90.47(9) 2 3 ? N4 Ni1 N4 180.00(19) 13 . ? N4 Ni1 N4 89.53(9) 15 . ? N4 Ni1 N4 90.47(9) 2 . ? N4 Ni1 N4 90.47(9) 3 . ? N4 Ni1 N4 90.47(9) 13 14 ? N4 Ni1 N4 90.47(9) 15 14 ? N4 Ni1 N4 180.00(19) 2 14 ? N4 Ni1 N4 89.53(9) 3 14 ? N4 Ni1 N4 89.53(9) . 14 ? N3 Ni2 N3 92.17(10) 2 . ? N3 Ni2 N3 92.17(10) 2 3 ? N3 Ni2 N3 92.17(10) . 3 ? N3 Ni2 O1 85.07(10) 2 2 ? N3 Ni2 O1 170.61(11) . 2 ? N3 Ni2 O1 96.89(10) 3 2 ? N3 Ni2 O1 96.89(10) 2 . ? N3 Ni2 O1 85.07(10) . . ? N3 Ni2 O1 170.61(11) 3 . ? O1 Ni2 O1 86.35(11) 2 . ? N3 Ni2 O1 170.61(11) 2 3 ? N3 Ni2 O1 96.89(10) . 3 ? N3 Ni2 O1 85.07(10) 3 3 ? O1 Ni2 O1 86.35(11) 2 3 ? O1 Ni2 O1 86.35(11) . 3 ? N1 O1 Ni2 117.2(2) . . ? O1 N1 C1 128.4(3) . . ? O1 N1 C2 121.1(3) . . ? C1 N1 C2 109.5(3) . . ? O1 N1 C2B 125.0(11) . . ? C1 N1 C2B 106.5(11) . . ? C2 N1 C2B 12.8(9) . . ? C1 N2 C3 108.0(4) . . ? C1 N2 C3B 102.3(12) . . ? C3 N2 C3B 23.3(9) . . ? C4 N3 N4 107.6(3) . . ? C4 N3 Ni2 127.9(2) . . ? N4 N3 Ni2 123.97(19) . . ? C6 N4 N3 108.2(3) . . ? C6 N4 Ni1 128.4(2) . . ? N3 N4 Ni1 121.27(19) . . ? N2 C1 N1 112.8(3) . . ? N2 C1 C4 124.1(4) . . ? N1 C1 C4 123.1(3) . . ? N3 C4 C5 110.8(3) . . ? N3 C4 C1 120.4(3) . . ? C5 C4 C1 128.7(3) . . ? C6 C5 C4 102.9(3) . . ? N4 C6 C5 110.5(3) . . ? C21 C2 N1 112.1(5) . . ? C21 C2 C3 118.0(6) . . ? N1 C2 C3 99.3(4) . . ? C21 C2 C22 110.2(5) . . ? N1 C2 C22 104.6(4) . . ? C3 C2 C22 111.4(6) . . ? N2 C3 C31 110.3(6) . . ? N2 C3 C32 107.9(5) . . ? C31 C3 C32 110.1(6) . . ? N2 C3 C2 101.9(4) . . ? C31 C3 C2 115.1(7) . . ? C32 C3 C2 111.0(6) . . ? C3B C2B C22B 125(3) . . ? C3B C2B C21B 128(3) . . ? C22B C2B C21B 105(2) . . ? C3B C2B N1 95(4) . . ? C22B C2B N1 98(4) . . ? C21B C2B N1 92(3) . . ? C2B C3B C31B 119(3) . . ? C2B C3B C32B 111(4) . . ? C31B C3B C32B 112(3) . . ? C2B C3B N2 113(4) . . ? C31B C3B N2 102(2) . . ? C32B C3B N2 97(2) . . ? N10 C11 C10B 153.8(19) . . ? N10 C11 C10 155.3(17) . . ? C10B C11 C10 50.9(10) . . ? C10B C10 C11 58.9(11) . . ? C10 C10B C11 70.3(12) . . ? O20B O20 O20B 115.9(8) 3 2 ? O20B O20 O20B 115.9(8) 3 . ? O20B O20 O20B 115.9(8) 2 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N3 Ni2 O1 N1 -134.6(2) 2 . . . ? N3 Ni2 O1 N1 -43.0(2) . . . . ? N3 Ni2 O1 N1 30.3(8) 3 . . . ? O1 Ni2 O1 N1 140.8(2) 2 . . . ? O1 Ni2 O1 N1 54.2(3) 3 . . . ? Ni2 O1 N1 C1 38.0(5) . . . . ? Ni2 O1 N1 C2 -154.4(4) . . . . ? Ni2 O1 N1 C2B -139.7(10) . . . . ? N3 Ni2 N3 C4 129.2(3) 2 . . . ? N3 Ni2 N3 C4 -138.6(3) 3 . . . ? O1 Ni2 N3 C4 56.5(8) 2 . . . ? O1 Ni2 N3 C4 32.5(3) . . . . ? O1 Ni2 N3 C4 -53.3(3) 3 . . . ? N3 Ni2 N3 N4 -60.29(18) 2 . . . ? N3 Ni2 N3 N4 32.0(2) 3 . . . ? O1 Ni2 N3 N4 -133.0(6) 2 . . . ? O1 Ni2 N3 N4 -157.0(2) . . . . ? O1 Ni2 N3 N4 117.3(2) 3 . . . ? C4 N3 N4 C6 1.3(3) . . . . ? Ni2 N3 N4 C6 -170.9(2) . . . . ? C4 N3 N4 Ni1 -163.4(2) . . . . ? Ni2 N3 N4 Ni1 24.4(3) . . . . ? N4 Ni1 N4 C6 65(7) 13 . . . ? N4 Ni1 N4 C6 -39.9(3) 15 . . . ? N4 Ni1 N4 C6 -129.4(3) 2 . . . ? N4 Ni1 N4 C6 140.1(3) 3 . . . ? N4 Ni1 N4 C6 50.6(3) 14 . . . ? N4 Ni1 N4 N3 -134(6) 13 . . . ? N4 Ni1 N4 N3 121.41(17) 15 . . . ? N4 Ni1 N4 N3 31.89(19) 2 . . . ? N4 Ni1 N4 N3 -58.59(17) 3 . . . ? N4 Ni1 N4 N3 -148.11(19) 14 . . . ? C3 N2 C1 N1 14.0(6) . . . . ? C3B N2 C1 N1 -9.4(11) . . . . ? C3 N2 C1 C4 -168.8(4) . . . . ? C3B N2 C1 C4 167.8(10) . . . . ? O1 N1 C1 N2 174.6(4) . . . . ? C2 N1 C1 N2 5.8(5) . . . . ? C2B N1 C1 N2 -7.3(10) . . . . ? O1 N1 C1 C4 -2.6(6) . . . . ? C2 N1 C1 C4 -171.4(4) . . . . ? C2B N1 C1 C4 175.5(9) . . . . ? N4 N3 C4 C5 -1.4(4) . . . . ? Ni2 N3 C4 C5 170.4(2) . . . . ? N4 N3 C4 C1 177.4(3) . . . . ? Ni2 N3 C4 C1 -10.9(5) . . . . ? N2 C1 C4 N3 168.9(4) . . . . ? N1 C1 C4 N3 -14.2(5) . . . . ? N2 C1 C4 C5 -12.6(7) . . . . ? N1 C1 C4 C5 164.3(4) . . . . ? N3 C4 C5 C6 0.9(4) . . . . ? C1 C4 C5 C6 -177.7(4) . . . . ? N3 N4 C6 C5 -0.7(4) . . . . ? Ni1 N4 C6 C5 162.6(2) . . . . ? C4 C5 C6 N4 -0.1(4) . . . . ? O1 N1 C2 C21 43.4(7) . . . . ? C1 N1 C2 C21 -146.8(5) . . . . ? C2B N1 C2 C21 -68(5) . . . . ? O1 N1 C2 C3 168.8(4) . . . . ? C1 N1 C2 C3 -21.4(6) . . . . ? C2B N1 C2 C3 57(5) . . . . ? O1 N1 C2 C22 -76.0(6) . . . . ? C1 N1 C2 C22 93.8(5) . . . . ? C2B N1 C2 C22 172(5) . . . . ? C1 N2 C3 C31 -149.2(6) . . . . ? C3B N2 C3 C31 -70(3) . . . . ? C1 N2 C3 C32 90.4(6) . . . . ? C3B N2 C3 C32 170(3) . . . . ? C1 N2 C3 C2 -26.6(6) . . . . ? C3B N2 C3 C2 53(3) . . . . ? C21 C2 C3 N2 148.7(5) . . . . ? N1 C2 C3 N2 27.4(6) . . . . ? C22 C2 C3 N2 -82.3(5) . . . . ? C21 C2 C3 C31 -92.0(8) . . . . ? N1 C2 C3 C31 146.8(6) . . . . ? C22 C2 C3 C31 37.1(8) . . . . ? C21 C2 C3 C32 34.0(6) . . . . ? N1 C2 C3 C32 -87.2(5) . . . . ? C22 C2 C3 C32 163.0(4) . . . . ? O1 N1 C2B C3B -156.0(16) . . . . ? C1 N1 C2B C3B 26(2) . . . . ? C2 N1 C2B C3B -80(5) . . . . ? O1 N1 C2B C22B -30(2) . . . . ? C1 N1 C2B C22B 152.3(15) . . . . ? C2 N1 C2B C22B 47(4) . . . . ? O1 N1 C2B C21B 75.6(17) . . . . ? C1 N1 C2B C21B -102.6(16) . . . . ? C2 N1 C2B C21B 152(6) . . . . ? C22B C2B C3B C31B -14(9) . . . . ? C21B C2B C3B C31B -174(5) . . . . ? N1 C2B C3B C31B 89(4) . . . . ? C22B C2B C3B C32B 118(6) . . . . ? C21B C2B C3B C32B -42(9) . . . . ? N1 C2B C3B C32B -138(3) . . . . ? C22B C2B C3B N2 -135(6) . . . . ? C21B C2B C3B N2 65(8) . . . . ? N1 C2B C3B N2 -31(2) . . . . ? C1 N2 C3B C2B 32(3) . . . . ? C3 N2 C3B C2B -75(4) . . . . ? C1 N2 C3B C31B -98.0(19) . . . . ? C3 N2 C3B C31B 155(4) . . . . ? C1 N2 C3B C32B 147.3(19) . . . . ? C3 N2 C3B C32B 40(2) . . . . ? N10 C11 C10 C10B 176(4) . . . . ? N10 C11 C10B C10 -177(4) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.47 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.882 _refine_diff_density_min -0.460 _refine_diff_density_rms 0.155 #============================================================================== # End of CIF #==============================================================================