data_General _audit_creation_date '2007-05-19' _audit_creation_method 'by CrystalStructure 3.8' #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name ' Takayuki Ishida' _publ_contact_author_address ; Department of Applied Physics and Chemistry, The University of Electro-Communications, Chofu, Tokyo 182-8585, Japan ; _publ_contact_author_email ' ishi@pc.uec.ac.jp ' _publ_contact_author_fax ' +81-42-443-5501 ' _publ_contact_author_phone ' +81-42-443-5490 ' _publ_requested_journal ' Inorg. Chem. ' _publ_author_name ; Toshihide Mochizuki Takashi Nogami Takayuki Ishida ; _publ_section_references ; Rigaku Americas and Rigaku Corporation. (2007). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku Americas, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Carruthers, J.R., Rollett,J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E.(1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. ; #============================================================================== data__[Ni3(pzNTR)6]4(CH3CN) #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C56 H84 N22 Ni3 O6 ' _chemical_formula_moiety 'C48 H72 N18 Ni3 O6, 4 (C2 H3 N) ' _chemical_formula_weight 1337.52 #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,-Y,-Z' #------------------------------------------------------------------------------ _cell_length_a 9.709(2) _cell_length_b 13.109(4) _cell_length_c 13.984(4) _cell_angle_alpha 101.136(5) _cell_angle_beta 94.915(8) _cell_angle_gamma 98.563(10) _cell_volume 1714.8(8) _cell_formula_units_Z 1 _cell_measurement_reflns_used 10370 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 25.0 _cell_measurement_temperature 296. #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.55 _exptl_crystal_size_min 0.55 _exptl_crystal_density_diffrn 1.295 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 706.00 _exptl_absorpt_coefficient_mu 0.877 _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 0.490 _exptl_absorpt_correction_T_max 0.617 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 15323 _diffrn_reflns_av_R_equivalents 0.059 _diffrn_reflns_theta_max 28.25 _diffrn_measured_fraction_theta_max 0.99 _diffrn_reflns_theta_full 28.25 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 18 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed 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 8167 _reflns_number_gt 5962 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0579 _refine_ls_wR_factor_ref 0.0892 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8167 _refine_ls_number_parameters 457 _refine_ls_goodness_of_fit_ref 1.348 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^)]' _refine_ls_shift/su_max 0.0006 _refine_diff_density_max 0.89 _refine_diff_density_min -0.83 _refine_ls_extinction_method 'Larson (1970) Crystallographic Computing eq. 22' _refine_ls_extinction_coef 7(30) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ni' 'Ni' 0.339 1.112 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'C' 'C' 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 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) ; 'N' 'N' 0.006 0.003 ; 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 0.03637(17) Uani 1.00 2 d S . . Ni(2) Ni 0.20007(4) 0.20157(4) 0.20259(3) 0.03220(12) Uani 1.00 1 d . . . O(1) O 0.1497(2) 0.3477(2) 0.27412(19) 0.0423(7) Uani 1.00 1 d . . . O(2) O 0.4045(2) 0.2855(2) 0.2056(2) 0.0453(7) Uani 1.00 1 d . . . O(3) O 0.2659(2) 0.1849(2) 0.34630(18) 0.0430(7) Uani 1.00 1 d . . . N(1) N 0.0605(3) 0.1617(2) -0.0028(2) 0.0406(8) Uani 1.00 1 d . . . N(2) N 0.1056(3) 0.2345(2) 0.0817(2) 0.0360(7) Uani 1.00 1 d . . . N(3) N 0.1452(3) 0.4297(2) 0.2344(2) 0.0415(8) Uani 1.00 1 d . . . N(4) N 0.1987(3) -0.0051(2) 0.0672(2) 0.0434(8) Uani 1.00 1 d . . . N(5) N 0.2773(2) 0.0819(2) 0.1234(2) 0.0348(7) Uani 1.00 1 d . . . N(6) N 0.5204(3) 0.2454(2) 0.2115(2) 0.0453(9) Uani 1.00 1 d . . . N(7) N -0.0622(3) 0.0431(2) 0.1405(2) 0.0405(8) Uani 1.00 1 d . . . N(8) N 0.0277(2) 0.1019(2) 0.2167(2) 0.0351(7) Uani 1.00 1 d . . . N(9) N 0.1812(3) 0.1802(2) 0.4138(2) 0.0409(8) Uani 1.00 1 d . . . N(10) N 0.2294(8) -0.1297(6) 0.4635(5) 0.141(3) Uani 1.00 1 d . . . N(11) N 0.615(3) 0.375(2) 0.907(2) 0.282(17) Uani 0.55 1 d P . . N(12) N 0.475(2) 0.293(2) 0.8026(14) 0.192(11) Uani 0.45 1 d P . . C(1) C 0.0913(4) 0.3297(3) 0.0661(2) 0.0473(11) Uani 1.00 1 d . . . C(2) C 0.0403(6) 0.3206(4) -0.0321(3) 0.0688(15) Uani 1.00 1 d . . . C(3) C 0.0228(5) 0.2156(3) -0.0706(3) 0.0568(13) Uani 1.00 1 d . . . C(4) C 0.1220(4) 0.4255(3) 0.1414(3) 0.0499(12) Uani 1.00 1 d . . . C(5) C 0.1710(4) 0.5337(3) 0.3092(3) 0.0496(11) Uani 1.00 1 d . . . C(6) C 0.1356(6) 0.6227(3) 0.2629(3) 0.0755(17) Uani 1.00 1 d . . . C(7) C 0.3229(5) 0.5515(4) 0.3509(3) 0.0689(15) Uani 1.00 1 d . . . C(8) C 0.0747(4) 0.5232(4) 0.3879(3) 0.0623(14) Uani 1.00 1 d . . . C(9) C 0.4095(3) 0.0648(3) 0.1351(2) 0.0413(10) Uani 1.00 1 d . . . C(10) C 0.4171(4) -0.0374(3) 0.0859(3) 0.0581(13) Uani 1.00 1 d . . . C(11) C 0.2818(4) -0.0782(3) 0.0448(3) 0.0519(12) Uani 1.00 1 d . . . C(12) C 0.5258(3) 0.1450(3) 0.1822(3) 0.0520(11) Uani 1.00 1 d . . . C(13) C 0.6507(4) 0.3246(3) 0.2572(3) 0.0563(12) Uani 1.00 1 d . . . C(14) C 0.7791(5) 0.2814(6) 0.2385(8) 0.161(3) Uani 1.00 1 d . . . C(15) C 0.6493(7) 0.4180(5) 0.2105(6) 0.126(3) Uani 1.00 1 d . . . C(16) C 0.6325(7) 0.3605(6) 0.3613(4) 0.111(2) Uani 1.00 1 d . . . C(17) C -0.0254(4) 0.0899(3) 0.2999(2) 0.0424(10) Uani 1.00 1 d . . . C(18) C -0.1532(4) 0.0258(3) 0.2790(3) 0.0511(12) Uani 1.00 1 d . . . C(19) C -0.1712(4) -0.0027(3) 0.1783(3) 0.0498(11) Uani 1.00 1 d . . . C(20) C 0.0499(4) 0.1394(3) 0.3962(2) 0.0454(11) Uani 1.00 1 d . . . C(21) C 0.2530(4) 0.2260(3) 0.5171(2) 0.0486(11) Uani 1.00 1 d . . . C(22) C 0.1532(6) 0.2125(5) 0.5938(3) 0.0844(19) Uani 1.00 1 d . . . C(23) C 0.3030(6) 0.3425(3) 0.5205(3) 0.0778(17) Uani 1.00 1 d . . . C(24) C 0.3753(6) 0.1706(4) 0.5315(3) 0.0793(17) Uani 1.00 1 d . . . C(25) C 0.3030(11) -0.0694(6) 0.3095(5) 0.139(3) Uani 1.00 1 d . . . C(26) C 0.2603(7) -0.1034(5) 0.3953(5) 0.088(2) Uani 1.00 1 d . . . C(27) C 0.4084(9) 0.2992(7) 0.9722(6) 0.132(3) Uani 1.00 1 d . . . C(28) C 0.512(3) 0.334(2) 0.929(2) 0.147(10) Uani 0.55 1 d P . . C(29) C 0.431(2) 0.2928(14) 0.8753(15) 0.097(6) Uani 0.45 1 d P . . H(1) H 0.0220 0.3753 -0.0645 0.081 Uiso 1.00 1 c R . . H(2) H -0.0118 0.1842 -0.1370 0.065 Uiso 1.00 1 c R . . H(3) H 0.1253 0.4906 0.1206 0.058 Uiso 1.00 1 c R . . H(4) H 0.2164 0.6542 0.2388 0.086 Uiso 1.00 1 c R . . H(5) H 0.1053 0.6740 0.3106 0.086 Uiso 1.00 1 c R . . H(6) H 0.0628 0.5960 0.2102 0.086 Uiso 1.00 1 c R . . H(7) H 0.3314 0.5205 0.4068 0.076 Uiso 1.00 1 c R . . H(8) H 0.3574 0.6250 0.3695 0.076 Uiso 1.00 1 c R . . H(9) H 0.3757 0.5200 0.3027 0.076 Uiso 1.00 1 c R . . H(10) H -0.0116 0.5442 0.3697 0.071 Uiso 1.00 1 c R . . H(11) H 0.1178 0.5669 0.4485 0.071 Uiso 1.00 1 c R . . H(12) H 0.0577 0.4518 0.3948 0.071 Uiso 1.00 1 c R . . H(13) H 0.4973 -0.0709 0.0819 0.065 Uiso 1.00 1 c R . . H(14) H 0.2512 -0.1473 0.0064 0.057 Uiso 1.00 1 c R . . H(15) H 0.6140 0.1234 0.1930 0.057 Uiso 1.00 1 c R . . H(16) H 0.8049 0.2474 0.2898 0.168 Uiso 1.00 1 c R . . H(17) H 0.8527 0.3370 0.2358 0.168 Uiso 1.00 1 c R . . H(18) H 0.7630 0.2319 0.1777 0.168 Uiso 1.00 1 c R . . H(19) H 0.6972 0.4086 0.1538 0.142 Uiso 1.00 1 c R . . H(20) H 0.6947 0.4800 0.2558 0.142 Uiso 1.00 1 c R . . H(21) H 0.5551 0.4247 0.1922 0.142 Uiso 1.00 1 c R . . H(22) H 0.5870 0.4204 0.3682 0.117 Uiso 1.00 1 c R . . H(23) H 0.7217 0.3787 0.3995 0.117 Uiso 1.00 1 c R . . H(24) H 0.5770 0.3054 0.3831 0.117 Uiso 1.00 1 c R . . H(25) H -0.2152 0.0056 0.3236 0.058 Uiso 1.00 1 c R . . H(26) H -0.2504 -0.0488 0.1406 0.056 Uiso 1.00 1 c R . . H(27) H -0.0022 0.1418 0.4508 0.053 Uiso 1.00 1 c R . . H(28) H 0.1074 0.2721 0.6064 0.095 Uiso 1.00 1 c R . . H(29) H 0.2047 0.2064 0.6528 0.095 Uiso 1.00 1 c R . . H(30) H 0.0852 0.1506 0.5701 0.096 Uiso 1.00 1 c R . . H(31) H 0.3951 0.3520 0.5020 0.087 Uiso 1.00 1 c R . . H(32) H 0.3034 0.3816 0.5853 0.087 Uiso 1.00 1 c R . . H(33) H 0.2415 0.3665 0.4765 0.087 Uiso 1.00 1 c R . . H(34) H 0.3462 0.1097 0.5569 0.091 Uiso 1.00 1 c R . . H(35) H 0.4475 0.2168 0.5763 0.091 Uiso 1.00 1 c R . . H(36) H 0.4098 0.1501 0.4703 0.091 Uiso 1.00 1 c R . . H(37) H 0.3023 0.0041 0.3170 0.176 Uiso 1.00 1 c R . . H(38) H 0.2400 -0.1067 0.2538 0.176 Uiso 1.00 1 c R . . H(39) H 0.3950 -0.0830 0.3008 0.176 Uiso 1.00 1 c R . . H(40) H 0.3241 0.2853 0.9286 0.152 Uiso 1.00 1 c R . . H(41) H 0.4003 0.3507 1.0285 0.152 Uiso 1.00 1 c R . . H(42) H 0.4245 0.2360 0.9917 0.152 Uiso 1.00 1 c R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ni(1) 0.0325(3) 0.0365(3) 0.0306(3) 0.0003(2) -0.0072(2) -0.0070(2) Ni(2) 0.0299(2) 0.0317(2) 0.0283(2) 0.00160(19) -0.00580(18) -0.00331(18) O(1) 0.0542(16) 0.0350(14) 0.0343(13) 0.0102(12) -0.0014(11) -0.0003(11) O(2) 0.0326(13) 0.0426(15) 0.0546(16) 0.0041(12) -0.0052(12) 0.0018(12) O(3) 0.0420(14) 0.0512(17) 0.0321(13) 0.0088(12) -0.0036(11) 0.0021(11) N(1) 0.0407(16) 0.0409(18) 0.0304(15) 0.0000(14) -0.0087(13) -0.0053(13) N(2) 0.0345(15) 0.0310(16) 0.0335(15) -0.0020(12) -0.0074(12) -0.0048(12) N(3) 0.0494(18) 0.0325(17) 0.0373(17) 0.0075(14) -0.0091(14) 0.0003(13) N(4) 0.0420(17) 0.0431(19) 0.0344(16) 0.0079(15) -0.0089(13) -0.0124(14) N(5) 0.0271(14) 0.0327(16) 0.0355(15) -0.0039(12) -0.0039(11) -0.0046(12) N(6) 0.0276(15) 0.048(2) 0.0487(19) -0.0010(14) -0.0024(13) -0.0087(15) N(7) 0.0359(16) 0.0403(18) 0.0365(16) 0.0021(14) -0.0044(13) -0.0066(13) N(8) 0.0286(14) 0.0394(17) 0.0297(14) 0.0028(12) -0.0035(11) -0.0059(12) N(9) 0.0452(18) 0.0421(18) 0.0302(15) 0.0036(15) -0.0048(13) 0.0020(13) N(10) 0.181(7) 0.125(6) 0.096(4) -0.026(5) 0.053(4) -0.003(4) N(11) 0.27(3) 0.34(3) 0.27(3) 0.01(2) 0.13(2) 0.14(2) N(12) 0.26(2) 0.25(2) 0.078(13) 0.06(2) 0.035(15) 0.044(15) C(1) 0.063(2) 0.034(2) 0.037(2) 0.0037(19) -0.0132(18) -0.0007(16) C(2) 0.109(4) 0.054(2) 0.040(2) 0.025(2) -0.021(2) 0.007(2) C(3) 0.076(3) 0.055(2) 0.032(2) 0.012(2) -0.016(2) -0.0008(19) C(4) 0.072(2) 0.030(2) 0.042(2) 0.0033(19) -0.010(2) 0.0072(17) C(5) 0.056(2) 0.039(2) 0.046(2) 0.0073(19) -0.0070(19) -0.0038(18) C(6) 0.115(4) 0.029(2) 0.070(3) 0.012(2) -0.007(3) -0.011(2) C(7) 0.068(3) 0.062(3) 0.060(2) -0.001(2) -0.012(2) -0.010(2) C(8) 0.057(2) 0.060(3) 0.059(2) 0.010(2) 0.005(2) -0.012(2) C(9) 0.0255(16) 0.043(2) 0.047(2) 0.0044(15) 0.0008(15) -0.0061(17) C(10) 0.040(2) 0.058(2) 0.066(2) 0.015(2) -0.001(2) -0.017(2) C(11) 0.046(2) 0.045(2) 0.052(2) 0.0085(19) -0.0031(19) -0.0171(19) C(12) 0.0267(18) 0.057(2) 0.059(2) 0.0083(18) -0.0027(17) -0.017(2) C(13) 0.035(2) 0.047(2) 0.070(2) -0.0111(18) -0.009(2) -0.007(2) C(14) 0.027(2) 0.099(5) 0.294(11) -0.002(2) -0.017(4) -0.089(6) C(15) 0.084(4) 0.102(5) 0.169(8) -0.046(4) -0.034(4) 0.044(5) C(16) 0.107(5) 0.108(5) 0.076(4) -0.044(4) -0.020(3) -0.017(3) C(17) 0.046(2) 0.042(2) 0.0346(19) 0.0040(18) -0.0026(16) 0.0013(16) C(18) 0.041(2) 0.056(2) 0.049(2) -0.0067(19) 0.0066(18) 0.003(2) C(19) 0.0309(19) 0.058(2) 0.050(2) -0.0029(18) -0.0015(17) -0.003(2) C(20) 0.050(2) 0.049(2) 0.0332(19) 0.0027(19) 0.0048(17) 0.0027(17) C(21) 0.053(2) 0.051(2) 0.0328(19) 0.005(2) -0.0104(17) -0.0042(17) C(22) 0.083(3) 0.119(5) 0.036(2) -0.001(3) -0.005(2) -0.001(2) C(23) 0.106(4) 0.050(2) 0.062(3) 0.009(2) -0.034(3) -0.005(2) C(24) 0.096(3) 0.082(3) 0.050(2) 0.030(3) -0.035(2) -0.003(2) C(25) 0.250(11) 0.094(5) 0.095(5) 0.047(6) 0.053(6) 0.043(4) C(26) 0.088(4) 0.076(4) 0.086(4) 0.000(3) 0.019(3) -0.013(3) C(27) 0.136(7) 0.133(7) 0.110(6) -0.017(5) 0.046(5) -0.003(5) C(28) 0.127(17) 0.16(2) 0.17(2) 0.034(16) 0.075(19) 0.07(2) C(29) 0.122(15) 0.081(11) 0.074(11) -0.028(10) 0.001(11) 0.017(8) #============================================================================== _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 3.8' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; The thermal displacement factors of C14, C15, and C16 were somewhat large, probably because of the presence of the conformational isomers around C12-C13 bond. However, a disorder model did not improve the refinement. A disordered model was applied for an acetonitrile molecule. The occupancy factors were optimized to be 0.55(2) and 0.45(2). The C27 methyl hydrogen atoms were tentatively located at the calculated positions of the major molecule location. ; 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(3) yes . . Ni(1) N(1) 2.122(3) yes . 2_555 Ni(1) N(4) 2.088(3) yes . . Ni(1) N(4) 2.088(3) yes . 2_555 Ni(1) N(7) 2.103(3) yes . . Ni(1) N(7) 2.103(3) yes . 2_555 Ni(2) O(1) 2.129(2) yes . . Ni(2) O(2) 2.114(2) yes . . Ni(2) O(3) 2.118(2) yes . . Ni(2) N(2) 2.005(3) yes . . Ni(2) N(5) 2.017(3) yes . . Ni(2) N(8) 2.013(2) yes . . O(1) N(3) 1.306(4) yes . . O(2) N(6) 1.314(4) yes . . O(3) N(9) 1.308(4) yes . . N(1) N(2) 1.360(3) yes . . N(1) C(3) 1.345(6) yes . . N(2) C(1) 1.332(5) yes . . N(3) C(4) 1.290(5) yes . . N(3) C(5) 1.522(4) yes . . N(4) N(5) 1.339(3) yes . . N(4) C(11) 1.351(5) yes . . N(5) C(9) 1.338(4) yes . . N(6) C(12) 1.312(5) yes . . N(6) C(13) 1.517(4) yes . . N(7) N(8) 1.347(3) yes . . N(7) C(19) 1.338(5) yes . . N(8) C(17) 1.339(5) yes . . N(9) C(20) 1.290(5) yes . . N(9) C(21) 1.516(4) yes . . N(10) C(26) 1.125(11) yes . . N(11) C(28) 1.16(4) yes . . N(12) C(29) 1.14(3) yes . . C(1) C(2) 1.395(6) yes . . C(1) C(4) 1.450(5) yes . . C(2) C(3) 1.356(6) yes . . C(5) C(6) 1.507(7) yes . . C(5) C(7) 1.506(6) yes . . C(5) C(8) 1.516(6) yes . . C(9) C(10) 1.398(6) yes . . C(9) C(12) 1.437(4) yes . . C(10) C(11) 1.373(5) yes . . C(13) C(14) 1.468(7) yes . . C(13) C(15) 1.496(10) yes . . C(13) C(16) 1.474(8) yes . . C(17) C(18) 1.365(5) yes . . C(17) C(20) 1.457(5) yes . . C(18) C(19) 1.374(6) yes . . C(21) C(22) 1.525(7) yes . . C(21) C(23) 1.522(6) yes . . C(21) C(24) 1.500(8) yes . . C(25) C(26) 1.430(12) yes . . C(27) C(28) 1.29(3) yes . . C(27) C(29) 1.38(2) yes . . C(2) H(1) 0.950 no . . C(3) H(2) 0.950 no . . C(4) H(3) 0.950 no . . C(6) H(4) 0.950 no . . C(6) H(5) 0.950 no . . C(6) H(6) 0.950 no . . C(7) H(7) 0.950 no . . C(7) H(8) 0.950 no . . C(7) H(9) 0.950 no . . C(8) H(10) 0.950 no . . C(8) H(11) 0.950 no . . C(8) H(12) 0.950 no . . C(10) H(13) 0.950 no . . C(11) H(14) 0.950 no . . C(12) H(15) 0.950 no . . C(14) H(16) 0.950 no . . C(14) H(17) 0.950 no . . C(14) H(18) 0.950 no . . C(15) H(19) 0.950 no . . C(15) H(20) 0.950 no . . C(15) H(21) 0.950 no . . C(16) H(22) 0.950 no . . C(16) H(23) 0.950 no . . C(16) H(24) 0.950 no . . C(18) H(25) 0.950 no . . C(19) H(26) 0.950 no . . C(20) H(27) 0.950 no . . C(22) H(28) 0.950 no . . C(22) H(29) 0.950 no . . C(22) H(30) 0.950 no . . C(23) H(31) 0.950 no . . C(23) H(32) 0.950 no . . C(23) H(33) 0.950 no . . C(24) H(34) 0.950 no . . C(24) H(35) 0.950 no . . C(24) H(36) 0.950 no . . C(25) H(37) 0.950 no . . C(25) H(38) 0.950 no . . C(25) H(39) 0.950 no . . C(27) H(40) 0.950 no . . C(27) H(41) 0.950 no . . C(27) H(42) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 N(1) Ni(1) N(1) 180.00(16) yes . . 2_555 N(1) Ni(1) N(4) 90.96(12) yes . . . N(1) Ni(1) N(4) 89.04(12) yes . . 2_555 N(1) Ni(1) N(7) 89.90(12) yes . . . N(1) Ni(1) N(7) 90.10(12) yes . . 2_555 N(1) Ni(1) N(4) 89.04(12) yes 2_555 . . N(1) Ni(1) N(4) 90.96(12) yes 2_555 . 2_555 N(1) Ni(1) N(7) 90.10(12) yes 2_555 . . N(1) Ni(1) N(7) 89.90(12) yes 2_555 . 2_555 N(4) Ni(1) N(4) 180.00(18) yes . . 2_555 N(4) Ni(1) N(7) 88.40(12) yes . . . N(4) Ni(1) N(7) 91.60(12) yes . . 2_555 N(4) Ni(1) N(7) 91.60(12) yes 2_555 . . N(4) Ni(1) N(7) 88.40(12) yes 2_555 . 2_555 O(1) Ni(2) O(2) 86.23(10) yes . . . O(1) Ni(2) O(3) 84.80(10) yes . . . O(1) Ni(2) N(2) 84.25(11) yes . . . O(1) Ni(2) N(5) 168.25(11) yes . . . O(1) Ni(2) N(8) 100.38(11) yes . . . O(2) Ni(2) O(3) 86.10(10) yes . . . O(2) Ni(2) N(2) 100.17(12) yes . . . O(2) Ni(2) N(5) 83.39(10) yes . . . O(2) Ni(2) N(8) 167.19(12) yes . . . O(3) Ni(2) N(2) 166.98(12) yes . . . O(3) Ni(2) N(5) 99.94(12) yes . . . O(3) Ni(2) N(8) 83.61(11) yes . . . N(2) Ni(2) N(5) 92.16(12) yes . . . N(2) Ni(2) N(8) 91.45(12) yes . . . N(5) Ni(2) N(8) 90.87(12) yes . . . Ni(2) O(1) N(3) 125.0(2) yes . . . Ni(2) O(2) N(6) 125.2(2) yes . . . Ni(2) O(3) N(9) 123.2(2) yes . . . Ni(1) N(1) N(2) 120.8(2) yes . . . Ni(1) N(1) C(3) 129.5(2) yes . . . N(2) N(1) C(3) 106.3(3) yes . . . Ni(2) N(2) N(1) 123.8(2) yes . . . Ni(2) N(2) C(1) 126.9(2) yes . . . N(1) N(2) C(1) 108.9(3) yes . . . O(1) N(3) C(4) 124.6(3) yes . . . O(1) N(3) C(5) 113.3(3) yes . . . C(4) N(3) C(5) 122.1(3) yes . . . Ni(1) N(4) N(5) 120.7(2) yes . . . Ni(1) N(4) C(11) 128.7(2) yes . . . N(5) N(4) C(11) 108.4(2) yes . . . Ni(2) N(5) N(4) 124.5(2) yes . . . Ni(2) N(5) C(9) 125.6(2) yes . . . N(4) N(5) C(9) 108.2(3) yes . . . O(2) N(6) C(12) 123.8(2) yes . . . O(2) N(6) C(13) 114.8(3) yes . . . C(12) N(6) C(13) 121.4(3) yes . . . Ni(1) N(7) N(8) 122.0(2) yes . . . Ni(1) N(7) C(19) 128.4(2) yes . . . N(8) N(7) C(19) 106.8(3) yes . . . Ni(2) N(8) N(7) 124.0(2) yes . . . Ni(2) N(8) C(17) 127.3(2) yes . . . N(7) N(8) C(17) 108.3(2) yes . . . O(3) N(9) C(20) 124.3(3) yes . . . O(3) N(9) C(21) 113.4(2) yes . . . C(20) N(9) C(21) 122.3(3) yes . . . N(2) C(1) C(2) 109.1(3) yes . . . N(2) C(1) C(4) 124.1(3) yes . . . C(2) C(1) C(4) 126.7(4) yes . . . C(1) C(2) C(3) 104.2(4) yes . . . N(1) C(3) C(2) 111.4(3) yes . . . N(3) C(4) C(1) 125.3(4) yes . . . N(3) C(5) C(6) 111.3(3) yes . . . N(3) C(5) C(7) 106.3(3) yes . . . N(3) C(5) C(8) 108.2(3) yes . . . C(6) C(5) C(7) 112.3(4) yes . . . C(6) C(5) C(8) 107.3(4) yes . . . C(7) C(5) C(8) 111.4(3) yes . . . N(5) C(9) C(10) 109.6(3) yes . . . N(5) C(9) C(12) 123.6(3) yes . . . C(10) C(9) C(12) 126.4(3) yes . . . C(9) C(10) C(11) 104.0(3) yes . . . N(4) C(11) C(10) 109.7(3) yes . . . N(6) C(12) C(9) 125.5(3) yes . . . N(6) C(13) C(14) 111.5(4) yes . . . N(6) C(13) C(15) 106.9(4) yes . . . N(6) C(13) C(16) 106.5(4) yes . . . C(14) C(13) C(15) 108.8(5) yes . . . C(14) C(13) C(16) 116.0(6) yes . . . C(15) C(13) C(16) 106.7(5) yes . . . N(8) C(17) C(18) 110.1(3) yes . . . N(8) C(17) C(20) 122.1(3) yes . . . C(18) C(17) C(20) 127.8(3) yes . . . C(17) C(18) C(19) 103.8(3) yes . . . N(7) C(19) C(18) 110.8(3) yes . . . N(9) C(20) C(17) 125.7(3) yes . . . N(9) C(21) C(22) 111.7(3) yes . . . N(9) C(21) C(23) 105.8(3) yes . . . N(9) C(21) C(24) 107.2(3) yes . . . C(22) C(21) C(23) 110.4(4) yes . . . C(22) C(21) C(24) 110.9(4) yes . . . C(23) C(21) C(24) 110.7(4) yes . . . N(10) C(26) C(25) 178.7(8) yes . . . N(11) C(28) C(27) 167(2) yes . . . N(12) C(28) C(27) 111.2(19) yes . . . N(12) C(29) C(27) 167(2) yes . . . C(1) C(2) H(1) 127.9 no . . . C(3) C(2) H(1) 127.9 no . . . N(1) C(3) H(2) 124.3 no . . . C(2) C(3) H(2) 124.3 no . . . N(3) C(4) H(3) 117.3 no . . . C(1) C(4) H(3) 117.3 no . . . C(5) C(6) H(4) 109.5 no . . . C(5) C(6) H(5) 109.5 no . . . C(5) C(6) H(6) 109.5 no . . . H(4) C(6) H(5) 109.5 no . . . H(4) C(6) H(6) 109.5 no . . . H(5) C(6) H(6) 109.5 no . . . C(5) C(7) H(7) 109.5 no . . . C(5) C(7) H(8) 109.5 no . . . C(5) C(7) H(9) 109.5 no . . . H(7) C(7) H(8) 109.5 no . . . H(7) C(7) H(9) 109.5 no . . . H(8) C(7) H(9) 109.5 no . . . C(5) C(8) H(10) 109.5 no . . . C(5) C(8) H(11) 109.5 no . . . C(5) C(8) H(12) 109.5 no . . . H(10) C(8) H(11) 109.5 no . . . H(10) C(8) H(12) 109.5 no . . . H(11) C(8) H(12) 109.5 no . . . C(9) C(10) H(13) 128.0 no . . . C(11) C(10) H(13) 128.0 no . . . N(4) C(11) H(14) 125.2 no . . . C(10) C(11) H(14) 125.2 no . . . N(6) C(12) H(15) 117.2 no . . . C(9) C(12) H(15) 117.2 no . . . C(13) C(14) H(16) 109.5 no . . . C(13) C(14) H(17) 109.5 no . . . C(13) C(14) H(18) 109.5 no . . . H(16) C(14) H(17) 109.5 no . . . H(16) C(14) H(18) 109.5 no . . . H(17) C(14) H(18) 109.5 no . . . C(13) C(15) H(19) 109.5 no . . . C(13) C(15) H(20) 109.5 no . . . C(13) C(15) H(21) 109.5 no . . . H(19) C(15) H(20) 109.5 no . . . H(19) C(15) H(21) 109.5 no . . . H(20) C(15) H(21) 109.5 no . . . C(13) C(16) H(22) 109.5 no . . . C(13) C(16) H(23) 109.5 no . . . C(13) C(16) H(24) 109.5 no . . . H(22) C(16) H(23) 109.5 no . . . H(22) C(16) H(24) 109.5 no . . . H(23) C(16) H(24) 109.5 no . . . C(17) C(18) H(25) 128.1 no . . . C(19) C(18) H(25) 128.1 no . . . N(7) C(19) H(26) 124.6 no . . . C(18) C(19) H(26) 124.6 no . . . N(9) C(20) H(27) 117.1 no . . . C(17) C(20) H(27) 117.1 no . . . C(21) C(22) H(28) 109.5 no . . . C(21) C(22) H(29) 109.5 no . . . C(21) C(22) H(30) 109.5 no . . . H(28) C(22) H(29) 109.5 no . . . H(28) C(22) H(30) 109.5 no . . . H(29) C(22) H(30) 109.5 no . . . C(21) C(23) H(31) 109.5 no . . . C(21) C(23) H(32) 109.5 no . . . C(21) C(23) H(33) 109.5 no . . . H(31) C(23) H(32) 109.5 no . . . H(31) C(23) H(33) 109.5 no . . . H(32) C(23) H(33) 109.5 no . . . C(21) C(24) H(34) 109.5 no . . . C(21) C(24) H(35) 109.5 no . . . C(21) C(24) H(36) 109.5 no . . . H(34) C(24) H(35) 109.5 no . . . H(34) C(24) H(36) 109.5 no . . . H(35) C(24) H(36) 109.5 no . . . C(26) C(25) H(37) 109.5 no . . . C(26) C(25) H(38) 109.5 no . . . C(26) C(25) H(39) 109.5 no . . . H(37) C(25) H(38) 109.5 no . . . H(37) C(25) H(39) 109.5 no . . . H(38) C(25) H(39) 109.5 no . . . C(28) C(27) H(40) 109.5 no . . . C(28) C(27) H(41) 109.5 no . . . H(40) C(27) H(41) 109.5 no . . . H(40) C(27) H(42) 109.5 no . . . H(41) C(27) H(42) 109.5 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 N(1) Ni(1) N(4) N(5) 27.4(2) ? . . . . N(1) Ni(1) N(4) C(11) -133.8(3) ? . . . . N(4) Ni(1) N(1) N(2) -59.0(2) ? . . . . N(4) Ni(1) N(1) C(3) 145.0(3) ? . . . . N(1) Ni(1) N(4) N(5) 152.6(2) ? . . 2_555 2_555 N(1) Ni(1) N(4) C(11) -46.2(3) ? . . 2_555 2_555 N(4) Ni(1) N(1) N(2) 121.0(2) ? 2_555 . . . N(4) Ni(1) N(1) C(3) -35.0(3) ? 2_555 . . . N(1) Ni(1) N(7) N(8) -58.2(3) ? . . . . N(1) Ni(1) N(7) C(19) 143.3(3) ? . . . . N(7) Ni(1) N(1) N(2) 29.4(2) ? . . . . N(7) Ni(1) N(1) C(3) -126.6(3) ? . . . . N(1) Ni(1) N(7) N(8) -121.8(3) ? . . 2_555 2_555 N(1) Ni(1) N(7) C(19) 36.7(3) ? . . 2_555 2_555 N(7) Ni(1) N(1) N(2) -150.6(2) ? 2_555 . . . N(7) Ni(1) N(1) C(3) 53.4(3) ? 2_555 . . . N(1) Ni(1) N(4) N(5) -152.6(2) ? 2_555 . . . N(1) Ni(1) N(4) C(11) 46.2(3) ? 2_555 . . . N(4) Ni(1) N(1) N(2) -121.0(2) ? . . 2_555 2_555 N(4) Ni(1) N(1) C(3) 35.0(3) ? . . 2_555 2_555 N(1) Ni(1) N(4) N(5) -27.4(2) ? 2_555 . 2_555 2_555 N(1) Ni(1) N(4) C(11) 133.8(3) ? 2_555 . 2_555 2_555 N(4) Ni(1) N(1) N(2) 59.0(2) ? 2_555 . 2_555 2_555 N(4) Ni(1) N(1) C(3) -145.0(3) ? 2_555 . 2_555 2_555 N(1) Ni(1) N(7) N(8) 121.8(3) ? 2_555 . . . N(1) Ni(1) N(7) C(19) -36.7(3) ? 2_555 . . . N(7) Ni(1) N(1) N(2) 150.6(2) ? . . 2_555 2_555 N(7) Ni(1) N(1) C(3) -53.4(3) ? . . 2_555 2_555 N(1) Ni(1) N(7) N(8) 58.2(3) ? 2_555 . 2_555 2_555 N(1) Ni(1) N(7) C(19) -143.3(3) ? 2_555 . 2_555 2_555 N(7) Ni(1) N(1) N(2) -29.4(2) ? 2_555 . 2_555 2_555 N(7) Ni(1) N(1) C(3) 126.6(3) ? 2_555 . 2_555 2_555 N(4) Ni(1) N(7) N(8) 32.8(3) ? . . . . N(4) Ni(1) N(7) C(19) -125.8(3) ? . . . . N(7) Ni(1) N(4) N(5) -62.4(2) ? . . . . N(7) Ni(1) N(4) C(11) 136.3(3) ? . . . . N(4) Ni(1) N(7) N(8) 147.2(3) ? . . 2_555 2_555 N(4) Ni(1) N(7) C(19) -54.2(3) ? . . 2_555 2_555 N(7) Ni(1) N(4) N(5) 117.6(2) ? 2_555 . . . N(7) Ni(1) N(4) C(11) -43.7(3) ? 2_555 . . . N(4) Ni(1) N(7) N(8) -147.2(3) ? 2_555 . . . N(4) Ni(1) N(7) C(19) 54.2(3) ? 2_555 . . . N(7) Ni(1) N(4) N(5) -117.6(2) ? . . 2_555 2_555 N(7) Ni(1) N(4) C(11) 43.7(3) ? . . 2_555 2_555 N(4) Ni(1) N(7) N(8) -32.8(3) ? 2_555 . 2_555 2_555 N(4) Ni(1) N(7) C(19) 125.8(3) ? 2_555 . 2_555 2_555 N(7) Ni(1) N(4) N(5) 62.4(2) ? 2_555 . 2_555 2_555 N(7) Ni(1) N(4) C(11) -136.3(3) ? 2_555 . 2_555 2_555 O(1) Ni(2) O(2) N(6) 149.3(2) ? . . . . O(2) Ni(2) O(1) N(3) 67.6(2) ? . . . . O(1) Ni(2) O(3) N(9) 61.9(2) ? . . . . O(3) Ni(2) O(1) N(3) 154.0(2) ? . . . . O(1) Ni(2) N(2) N(1) -163.1(2) ? . . . . O(1) Ni(2) N(2) C(1) 25.3(3) ? . . . . N(2) Ni(2) O(1) N(3) -33.1(2) ? . . . . O(1) Ni(2) N(5) N(4) -134.7(4) ? . . . . O(1) Ni(2) N(5) C(9) 61.5(7) ? . . . . N(5) Ni(2) O(1) N(3) 39.6(6) ? . . . . O(1) Ni(2) N(8) N(7) 117.0(2) ? . . . . O(1) Ni(2) N(8) C(17) -55.8(3) ? . . . . N(8) Ni(2) O(1) N(3) -123.5(2) ? . . . . O(2) Ni(2) O(3) N(9) 148.5(2) ? . . . . O(3) Ni(2) O(2) N(6) 64.2(2) ? . . . . O(2) Ni(2) N(2) N(1) 111.8(2) ? . . . . O(2) Ni(2) N(2) C(1) -59.8(3) ? . . . . N(2) Ni(2) O(2) N(6) -127.3(2) ? . . . . O(2) Ni(2) N(5) N(4) -162.8(3) ? . . . . O(2) Ni(2) N(5) C(9) 33.3(3) ? . . . . N(5) Ni(2) O(2) N(6) -36.3(2) ? . . . . O(2) Ni(2) N(8) N(7) -122.7(4) ? . . . . O(2) Ni(2) N(8) C(17) 64.5(6) ? . . . . N(8) Ni(2) O(2) N(6) 27.6(6) ? . . . . O(3) Ni(2) N(2) N(1) -130.3(4) ? . . . . O(3) Ni(2) N(2) C(1) 58.1(6) ? . . . . N(2) Ni(2) O(3) N(9) 29.1(6) ? . . . . O(3) Ni(2) N(5) N(4) 112.3(3) ? . . . . O(3) Ni(2) N(5) C(9) -51.5(3) ? . . . . N(5) Ni(2) O(3) N(9) -129.0(2) ? . . . . O(3) Ni(2) N(8) N(7) -159.5(3) ? . . . . O(3) Ni(2) N(8) C(17) 27.7(3) ? . . . . N(8) Ni(2) O(3) N(9) -39.2(2) ? . . . . N(2) Ni(2) N(5) N(4) -62.9(3) ? . . . . N(2) Ni(2) N(5) C(9) 133.3(3) ? . . . . N(5) Ni(2) N(2) N(1) 28.1(2) ? . . . . N(5) Ni(2) N(2) C(1) -143.5(3) ? . . . . N(2) Ni(2) N(8) N(7) 32.6(3) ? . . . . N(2) Ni(2) N(8) C(17) -140.2(3) ? . . . . N(8) Ni(2) N(2) N(1) -62.8(2) ? . . . . N(8) Ni(2) N(2) C(1) 125.6(3) ? . . . . N(5) Ni(2) N(8) N(7) -59.6(3) ? . . . . N(5) Ni(2) N(8) C(17) 127.6(3) ? . . . . N(8) Ni(2) N(5) N(4) 28.6(3) ? . . . . N(8) Ni(2) N(5) C(9) -135.2(3) ? . . . . Ni(2) O(1) N(3) C(4) 25.3(5) ? . . . . Ni(2) O(1) N(3) C(5) -154.4(2) ? . . . . Ni(2) O(2) N(6) C(12) 25.2(5) ? . . . . Ni(2) O(2) N(6) C(13) -153.8(2) ? . . . . Ni(2) O(3) N(9) C(20) 32.2(5) ? . . . . Ni(2) O(3) N(9) C(21) -149.0(2) ? . . . . Ni(1) N(1) N(2) Ni(2) 28.0(3) ? . . . . Ni(1) N(1) N(2) C(1) -159.1(2) ? . . . . Ni(1) N(1) C(3) C(2) 157.8(3) ? . . . . N(2) N(1) C(3) C(2) -0.9(5) ? . . . . C(3) N(1) N(2) Ni(2) -171.0(2) ? . . . . C(3) N(1) N(2) C(1) 1.9(4) ? . . . . Ni(2) N(2) C(1) C(2) 170.4(3) ? . . . . Ni(2) N(2) C(1) C(4) -10.8(6) ? . . . . N(1) N(2) C(1) C(2) -2.2(4) ? . . . . N(1) N(2) C(1) C(4) 176.5(4) ? . . . . O(1) N(3) C(4) C(1) 2.8(7) ? . . . . O(1) N(3) C(5) C(6) -168.2(3) ? . . . . O(1) N(3) C(5) C(7) 69.2(4) ? . . . . O(1) N(3) C(5) C(8) -50.5(4) ? . . . . C(4) N(3) C(5) C(6) 12.0(5) ? . . . . C(4) N(3) C(5) C(7) -110.5(4) ? . . . . C(4) N(3) C(5) C(8) 129.8(4) ? . . . . C(5) N(3) C(4) C(1) -177.5(4) ? . . . . Ni(1) N(4) N(5) Ni(2) 30.2(4) ? . . . . Ni(1) N(4) N(5) C(9) -163.6(2) ? . . . . Ni(1) N(4) C(11) C(10) 162.1(3) ? . . . . N(5) N(4) C(11) C(10) -0.9(5) ? . . . . C(11) N(4) N(5) Ni(2) -165.2(2) ? . . . . C(11) N(4) N(5) C(9) 1.0(4) ? . . . . Ni(2) N(5) C(9) C(10) 165.2(3) ? . . . . Ni(2) N(5) C(9) C(12) -21.1(6) ? . . . . N(4) N(5) C(9) C(10) -0.8(4) ? . . . . N(4) N(5) C(9) C(12) 172.9(4) ? . . . . O(2) N(6) C(12) C(9) 3.4(7) ? . . . . O(2) N(6) C(13) C(14) -165.1(5) ? . . . . O(2) N(6) C(13) C(15) -46.3(5) ? . . . . O(2) N(6) C(13) C(16) 67.4(5) ? . . . . C(12) N(6) C(13) C(14) 15.9(7) ? . . . . C(12) N(6) C(13) C(15) 134.7(5) ? . . . . C(12) N(6) C(13) C(16) -111.6(5) ? . . . . C(13) N(6) C(12) C(9) -177.7(4) ? . . . . Ni(1) N(7) N(8) Ni(2) 24.7(4) ? . . . . Ni(1) N(7) N(8) C(17) -161.3(2) ? . . . . Ni(1) N(7) C(19) C(18) 161.0(3) ? . . . . N(8) N(7) C(19) C(18) -0.0(4) ? . . . . C(19) N(7) N(8) Ni(2) -172.7(2) ? . . . . C(19) N(7) N(8) C(17) 1.3(4) ? . . . . Ni(2) N(8) C(17) C(18) 171.6(3) ? . . . . Ni(2) N(8) C(17) C(20) -9.2(6) ? . . . . N(7) N(8) C(17) C(18) -2.1(4) ? . . . . N(7) N(8) C(17) C(20) 177.0(3) ? . . . . O(3) N(9) C(20) C(17) 1.5(7) ? . . . . O(3) N(9) C(21) C(22) -176.3(4) ? . . . . O(3) N(9) C(21) C(23) 63.6(4) ? . . . . O(3) N(9) C(21) C(24) -54.6(4) ? . . . . C(20) N(9) C(21) C(22) 2.5(6) ? . . . . C(20) N(9) C(21) C(23) -117.7(4) ? . . . . C(20) N(9) C(21) C(24) 124.2(4) ? . . . . C(21) N(9) C(20) C(17) -177.2(4) ? . . . . C(28) N(12) C(29) C(27) -15(9) ? . . . . C(29) N(12) C(28) N(11) -175(4) ? . . . . C(29) N(12) C(28) C(27) 4(2) ? . . . . N(2) C(1) C(2) C(3) 1.6(5) ? . . . . N(2) C(1) C(4) N(3) -11.5(7) ? . . . . C(2) C(1) C(4) N(3) 167.0(5) ? . . . . C(4) C(1) C(2) C(3) -177.1(4) ? . . . . C(1) C(2) C(3) N(1) -0.4(5) ? . . . . N(5) C(9) C(10) C(11) 0.2(4) ? . . . . N(5) C(9) C(12) N(6) -6.3(7) ? . . . . C(10) C(9) C(12) N(6) 166.2(4) ? . . . . C(12) C(9) C(10) C(11) -173.2(4) ? . . . . C(9) C(10) C(11) N(4) 0.4(5) ? . . . . N(8) C(17) C(18) C(19) 2.0(5) ? . . . . N(8) C(17) C(20) N(9) -14.8(7) ? . . . . C(18) C(17) C(20) N(9) 164.2(4) ? . . . . C(20) C(17) C(18) C(19) -177.1(4) ? . . . . C(17) C(18) C(19) N(7) -1.2(5) ? . . . . C(28) C(27) C(29) N(12) 16(10) ? . . . . C(29) C(27) C(28) N(11) 171(12) ? . . . . C(29) C(27) C(28) N(12) -2.4(17) ? . . . . N(11) C(28) C(29) N(12) 6(4) ? . . . . N(11) C(28) C(29) C(27) -178(2) ? . . . . N(12) C(28) C(29) C(27) 176(2) ? . . . . C(27) C(28) C(29) N(12) -176(2) ? . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O(1) C(14) 3.541(5) ? . 1_455 O(2) C(27) 3.306(9) ? . 1_554 O(3) C(25) 3.352(9) ? . . N(2) C(27) 3.498(9) ? . 1_554 N(5) C(25) 3.578(9) ? . . N(10) C(20) 3.482(9) ? . 2_556 N(11) C(4) 3.58(3) ? . 2_666 N(11) C(6) 3.54(3) ? . 2_666 C(1) C(27) 3.495(10) ? . 1_554 C(4) N(11) 3.58(3) ? . 2_666 C(6) N(11) 3.54(3) ? . 2_666 C(9) C(25) 3.414(10) ? . . C(10) C(10) 3.230(7) ? . 2_655 C(10) C(25) 3.484(10) ? . . C(14) O(1) 3.541(5) ? . 1_655 C(14) C(17) 3.552(9) ? . 1_655 C(17) C(14) 3.552(9) ? . 1_455 C(20) N(10) 3.482(9) ? . 2_556 C(25) O(3) 3.352(9) ? . . C(25) N(5) 3.578(9) ? . . C(25) C(9) 3.414(10) ? . . C(25) C(10) 3.484(10) ? . . C(27) O(2) 3.306(9) ? . 1_556 C(27) N(2) 3.498(9) ? . 1_556 C(27) C(1) 3.495(10) ? . 1_556 Ni(2) H(37) 3.512 ? . . O(1) H(16) 3.451 ? . 1_455 O(1) H(17) 2.865 ? . 1_455 O(2) H(41) 2.771 ? . 1_554 O(2) H(42) 2.965 ? . 1_554 O(3) H(37) 2.410 ? . . N(1) H(40) 3.144 ? . 1_554 N(1) H(42) 3.535 ? . 1_554 N(2) H(40) 3.231 ? . 1_554 N(2) H(41) 3.251 ? . 1_554 N(2) H(42) 3.439 ? . 1_554 N(3) H(17) 2.921 ? . 1_455 N(4) H(37) 3.525 ? . . N(4) H(38) 3.173 ? . . N(5) H(37) 3.075 ? . . N(5) H(38) 3.341 ? . . N(5) H(42) 3.246 ? . 1_554 N(6) H(41) 3.339 ? . 1_554 N(6) H(42) 3.108 ? . 1_554 N(7) H(15) 3.552 ? . 1_455 N(7) H(16) 3.539 ? . 1_455 N(7) H(18) 3.190 ? . 1_455 N(8) H(16) 3.196 ? . 1_455 N(8) H(18) 3.350 ? . 1_455 N(8) H(37) 3.434 ? . . N(9) H(37) 2.901 ? . . N(10) H(5) 3.025 ? . 1_545 N(10) H(25) 3.129 ? . 2_556 N(10) H(27) 2.598 ? . 2_556 N(10) H(28) 3.472 ? . 2_556 N(10) H(30) 3.014 ? . 2_556 N(10) H(34) 3.154 ? . . N(10) H(35) 3.546 ? . 2_656 N(11) H(3) 2.954 ? . 2_666 N(11) H(4) 2.727 ? . 2_666 N(11) H(9) 3.474 ? . 2_666 N(11) H(19) 3.404 ? . 1_556 N(11) H(41) 3.565 ? . 2_667 N(12) H(4) 3.101 ? . 2_666 N(12) H(8) 3.276 ? . 2_666 N(12) H(9) 3.310 ? . 2_666 N(12) H(29) 3.135 ? . . N(12) H(35) 3.105 ? . . N(12) H(39) 3.330 ? . 2_656 C(1) H(17) 3.454 ? . 1_455 C(1) H(40) 3.138 ? . 1_554 C(1) H(41) 3.071 ? . 1_554 C(2) H(3) 3.503 ? . 2_565 C(2) H(6) 3.059 ? . 2_565 C(2) H(40) 2.941 ? . 1_554 C(2) H(41) 3.470 ? . 1_554 C(3) H(6) 3.578 ? . 2_565 C(3) H(38) 3.391 ? . 2_555 C(3) H(40) 2.934 ? . 1_554 C(4) H(1) 3.441 ? . 2_565 C(4) H(17) 3.194 ? . 1_455 C(4) H(41) 3.418 ? . 1_554 C(6) H(1) 3.059 ? . 2_565 C(6) H(28) 3.397 ? . 2_566 C(6) H(38) 3.572 ? . 1_565 C(7) H(23) 3.515 ? . 2_666 C(7) H(31) 3.214 ? . 2_666 C(7) H(32) 3.595 ? . 2_666 C(7) H(35) 3.411 ? . 2_666 C(8) H(11) 3.354 ? . 2_566 C(8) H(12) 3.378 ? . 2_566 C(8) H(17) 3.282 ? . 1_455 C(8) H(23) 3.341 ? . 2_666 C(8) H(28) 3.419 ? . 2_566 C(9) H(13) 3.253 ? . 2_655 C(9) H(37) 3.028 ? . . C(9) H(38) 3.365 ? . . C(9) H(39) 3.294 ? . . C(9) H(42) 3.282 ? . 1_554 C(10) H(13) 3.080 ? . 2_655 C(10) H(26) 3.285 ? . 1_655 C(10) H(37) 3.478 ? . . C(10) H(38) 3.216 ? . . C(10) H(39) 3.194 ? . . C(10) H(42) 3.273 ? . 2_656 C(11) H(13) 3.507 ? . 2_655 C(11) H(15) 3.525 ? . 2_655 C(11) H(18) 3.318 ? . 2_655 C(11) H(38) 3.071 ? . . C(12) H(14) 3.554 ? . 2_655 C(12) H(26) 3.578 ? . 1_655 C(12) H(37) 3.539 ? . . C(12) H(42) 3.258 ? . 1_554 C(14) H(12) 3.519 ? . 1_655 C(14) H(14) 3.499 ? . 2_655 C(15) H(32) 3.433 ? . 2_666 C(15) H(41) 3.247 ? . 1_554 C(16) H(7) 3.281 ? . 2_666 C(16) H(11) 3.330 ? . 2_666 C(16) H(32) 3.270 ? . 2_666 C(17) H(16) 2.843 ? . 1_455 C(17) H(18) 3.518 ? . 1_455 C(17) H(37) 3.533 ? . . C(18) H(15) 3.030 ? . 1_455 C(18) H(16) 2.970 ? . 1_455 C(18) H(18) 3.450 ? . 1_455 C(18) H(29) 3.343 ? . 2_556 C(18) H(30) 3.512 ? . 2_556 C(19) H(13) 3.302 ? . 1_455 C(19) H(15) 2.845 ? . 1_455 C(19) H(16) 3.398 ? . 1_455 C(19) H(18) 3.234 ? . 1_455 C(20) H(16) 3.330 ? . 1_455 C(20) H(37) 3.372 ? . . C(22) H(5) 3.349 ? . 2_566 C(22) H(25) 3.397 ? . 2_556 C(23) H(8) 3.447 ? . 2_666 C(23) H(20) 3.516 ? . 2_666 C(23) H(22) 3.175 ? . 2_666 C(24) H(8) 3.422 ? . 2_666 C(24) H(37) 3.303 ? . . C(24) H(39) 3.563 ? . 2_656 C(25) H(2) 3.499 ? . 2_555 C(25) H(4) 3.518 ? . 1_545 C(25) H(36) 3.259 ? . . C(26) H(4) 3.438 ? . 1_545 C(26) H(5) 3.039 ? . 1_545 C(26) H(27) 3.483 ? . 2_556 C(26) H(30) 3.413 ? . 2_556 C(26) H(34) 3.186 ? . . C(26) H(35) 3.422 ? . 2_656 C(26) H(36) 3.347 ? . . C(27) H(13) 3.229 ? . 2_656 C(27) H(19) 3.542 ? . 1_556 C(27) H(21) 3.286 ? . 1_556 C(27) H(26) 3.421 ? . 2_556 C(28) H(13) 3.408 ? . 2_656 C(28) H(19) 3.380 ? . 1_556 C(29) H(13) 3.241 ? . 2_656 C(29) H(26) 3.369 ? . 2_556 C(29) H(29) 3.539 ? . . H(1) C(4) 3.441 ? . 2_565 H(1) C(6) 3.059 ? . 2_565 H(1) H(1) 3.521 ? . 2_565 H(1) H(3) 2.615 ? . 2_565 H(1) H(4) 3.139 ? . 2_565 H(1) H(5) 3.459 ? . 2_565 H(1) H(6) 2.253 ? . 2_565 H(1) H(40) 3.323 ? . 1_554 H(2) C(25) 3.499 ? . 2_555 H(2) H(4) 3.521 ? . 2_565 H(2) H(5) 3.470 ? . 2_565 H(2) H(6) 3.328 ? . 2_565 H(2) H(38) 2.585 ? . 2_555 H(2) H(40) 3.310 ? . 1_554 H(3) N(11) 2.954 ? . 2_666 H(3) C(2) 3.503 ? . 2_565 H(3) H(1) 2.615 ? . 2_565 H(4) N(11) 2.727 ? . 2_666 H(4) N(12) 3.101 ? . 2_666 H(4) C(25) 3.518 ? . 1_565 H(4) C(26) 3.438 ? . 1_565 H(4) H(1) 3.139 ? . 2_565 H(4) H(2) 3.521 ? . 2_565 H(4) H(38) 3.073 ? . 1_565 H(4) H(39) 3.526 ? . 1_565 H(5) N(10) 3.025 ? . 1_565 H(5) C(22) 3.349 ? . 2_566 H(5) C(26) 3.039 ? . 1_565 H(5) H(1) 3.459 ? . 2_565 H(5) H(2) 3.470 ? . 2_565 H(5) H(28) 2.576 ? . 2_566 H(5) H(30) 3.436 ? . 2_566 H(5) H(38) 3.248 ? . 1_565 H(6) C(2) 3.059 ? . 2_565 H(6) C(3) 3.578 ? . 2_565 H(6) H(1) 2.253 ? . 2_565 H(6) H(2) 3.328 ? . 2_565 H(6) H(28) 3.487 ? . 2_566 H(7) C(16) 3.281 ? . 2_666 H(7) H(22) 3.096 ? . 2_666 H(7) H(23) 2.900 ? . 2_666 H(7) H(24) 3.315 ? . 2_666 H(7) H(31) 2.957 ? . 2_666 H(7) H(32) 3.571 ? . 2_666 H(8) N(12) 3.276 ? . 2_666 H(8) C(23) 3.447 ? . 2_666 H(8) C(24) 3.422 ? . 2_666 H(8) H(23) 3.391 ? . 2_666 H(8) H(24) 3.381 ? . 2_666 H(8) H(31) 2.816 ? . 2_666 H(8) H(32) 3.317 ? . 2_666 H(8) H(35) 2.538 ? . 2_666 H(9) N(11) 3.474 ? . 2_666 H(9) N(12) 3.310 ? . 2_666 H(9) H(31) 3.362 ? . 2_666 H(9) H(32) 3.318 ? . 2_666 H(10) H(11) 3.329 ? . 2_566 H(10) H(12) 3.353 ? . 2_566 H(10) H(17) 3.027 ? . 1_455 H(10) H(20) 3.060 ? . 1_455 H(10) H(23) 3.232 ? . 1_455 H(10) H(28) 2.681 ? . 2_566 H(10) H(32) 3.203 ? . 2_566 H(10) H(33) 3.406 ? . 2_566 H(11) C(8) 3.354 ? . 2_566 H(11) C(16) 3.330 ? . 2_666 H(11) H(10) 3.329 ? . 2_566 H(11) H(11) 3.277 ? . 2_566 H(11) H(12) 2.915 ? . 2_566 H(11) H(23) 2.444 ? . 2_666 H(11) H(24) 3.596 ? . 2_666 H(11) H(28) 3.397 ? . 2_566 H(12) C(8) 3.378 ? . 2_566 H(12) C(14) 3.519 ? . 1_455 H(12) H(10) 3.353 ? . 2_566 H(12) H(11) 2.915 ? . 2_566 H(12) H(12) 3.326 ? . 2_566 H(12) H(16) 3.357 ? . 1_455 H(12) H(17) 2.868 ? . 1_455 H(12) H(23) 3.271 ? . 1_455 H(12) H(23) 3.586 ? . 2_666 H(13) C(9) 3.253 ? . 2_655 H(13) C(10) 3.080 ? . 2_655 H(13) C(11) 3.507 ? . 2_655 H(13) C(19) 3.302 ? . 1_655 H(13) C(27) 3.229 ? . 2_656 H(13) C(28) 3.408 ? . 2_656 H(13) C(29) 3.241 ? . 2_656 H(13) H(13) 3.217 ? . 2_655 H(13) H(26) 2.472 ? . 1_655 H(13) H(39) 3.323 ? . . H(13) H(40) 3.501 ? . 2_656 H(13) H(42) 2.467 ? . 2_656 H(14) C(12) 3.554 ? . 2_655 H(14) C(14) 3.499 ? . 2_655 H(14) H(15) 3.229 ? . 2_655 H(14) H(18) 2.581 ? . 2_655 H(14) H(38) 3.412 ? . . H(14) H(42) 3.515 ? . 2_656 H(15) N(7) 3.552 ? . 1_655 H(15) C(11) 3.525 ? . 2_655 H(15) C(18) 3.030 ? . 1_655 H(15) C(19) 2.845 ? . 1_655 H(15) H(14) 3.229 ? . 2_655 H(15) H(25) 3.131 ? . 1_655 H(15) H(26) 2.789 ? . 1_655 H(16) O(1) 3.451 ? . 1_655 H(16) N(7) 3.539 ? . 1_655 H(16) N(8) 3.196 ? . 1_655 H(16) C(17) 2.843 ? . 1_655 H(16) C(18) 2.970 ? . 1_655 H(16) C(19) 3.398 ? . 1_655 H(16) C(20) 3.330 ? . 1_655 H(16) H(12) 3.357 ? . 1_655 H(16) H(25) 3.274 ? . 1_655 H(16) H(27) 3.428 ? . 1_655 H(17) O(1) 2.865 ? . 1_655 H(17) N(3) 2.921 ? . 1_655 H(17) C(1) 3.454 ? . 1_655 H(17) C(4) 3.194 ? . 1_655 H(17) C(8) 3.282 ? . 1_655 H(17) H(10) 3.027 ? . 1_655 H(17) H(12) 2.868 ? . 1_655 H(18) N(7) 3.190 ? . 1_655 H(18) N(8) 3.350 ? . 1_655 H(18) C(11) 3.318 ? . 2_655 H(18) C(17) 3.518 ? . 1_655 H(18) C(18) 3.450 ? . 1_655 H(18) C(19) 3.234 ? . 1_655 H(18) H(14) 2.581 ? . 2_655 H(18) H(26) 3.596 ? . 1_655 H(19) N(11) 3.404 ? . 1_554 H(19) C(27) 3.542 ? . 1_554 H(19) C(28) 3.380 ? . 1_554 H(19) H(41) 3.150 ? . 1_554 H(19) H(42) 3.532 ? . 1_554 H(20) C(23) 3.516 ? . 2_666 H(20) H(10) 3.060 ? . 1_655 H(20) H(32) 2.580 ? . 2_666 H(21) C(27) 3.286 ? . 1_554 H(21) H(41) 2.561 ? . 1_554 H(21) H(42) 3.371 ? . 1_554 H(22) C(23) 3.175 ? . 2_666 H(22) H(7) 3.096 ? . 2_666 H(22) H(31) 3.151 ? . 2_666 H(22) H(32) 2.588 ? . 2_666 H(22) H(33) 3.308 ? . 2_666 H(23) C(7) 3.515 ? . 2_666 H(23) C(8) 3.341 ? . 2_666 H(23) H(7) 2.900 ? . 2_666 H(23) H(8) 3.391 ? . 2_666 H(23) H(10) 3.232 ? . 1_655 H(23) H(11) 2.444 ? . 2_666 H(23) H(12) 3.271 ? . 1_655 H(23) H(12) 3.586 ? . 2_666 H(23) H(32) 3.155 ? . 2_666 H(23) H(33) 3.404 ? . 2_666 H(24) H(7) 3.315 ? . 2_666 H(24) H(8) 3.381 ? . 2_666 H(24) H(11) 3.596 ? . 2_666 H(25) N(10) 3.129 ? . 2_556 H(25) C(22) 3.397 ? . 2_556 H(25) H(15) 3.131 ? . 1_455 H(25) H(16) 3.274 ? . 1_455 H(25) H(29) 2.877 ? . 2_556 H(25) H(30) 3.101 ? . 2_556 H(25) H(34) 2.732 ? . 2_556 H(26) C(10) 3.285 ? . 1_455 H(26) C(12) 3.578 ? . 1_455 H(26) C(27) 3.421 ? . 2_556 H(26) C(29) 3.369 ? . 2_556 H(26) H(13) 2.472 ? . 1_455 H(26) H(15) 2.789 ? . 1_455 H(26) H(18) 3.596 ? . 1_455 H(26) H(40) 3.020 ? . 2_556 H(26) H(42) 2.963 ? . 2_556 H(27) N(10) 2.598 ? . 2_556 H(27) C(26) 3.483 ? . 2_556 H(27) H(16) 3.428 ? . 1_455 H(28) N(10) 3.472 ? . 2_556 H(28) C(6) 3.397 ? . 2_566 H(28) C(8) 3.419 ? . 2_566 H(28) H(5) 2.576 ? . 2_566 H(28) H(6) 3.487 ? . 2_566 H(28) H(10) 2.681 ? . 2_566 H(28) H(11) 3.397 ? . 2_566 H(29) N(12) 3.135 ? . . H(29) C(18) 3.343 ? . 2_556 H(29) C(29) 3.539 ? . . H(29) H(25) 2.877 ? . 2_556 H(30) N(10) 3.014 ? . 2_556 H(30) C(18) 3.512 ? . 2_556 H(30) C(26) 3.413 ? . 2_556 H(30) H(5) 3.436 ? . 2_566 H(30) H(25) 3.101 ? . 2_556 H(31) C(7) 3.214 ? . 2_666 H(31) H(7) 2.957 ? . 2_666 H(31) H(8) 2.816 ? . 2_666 H(31) H(9) 3.362 ? . 2_666 H(31) H(22) 3.151 ? . 2_666 H(32) C(7) 3.595 ? . 2_666 H(32) C(15) 3.433 ? . 2_666 H(32) C(16) 3.270 ? . 2_666 H(32) H(7) 3.571 ? . 2_666 H(32) H(8) 3.317 ? . 2_666 H(32) H(9) 3.318 ? . 2_666 H(32) H(10) 3.203 ? . 2_566 H(32) H(20) 2.580 ? . 2_666 H(32) H(22) 2.588 ? . 2_666 H(32) H(23) 3.155 ? . 2_666 H(33) H(10) 3.406 ? . 2_566 H(33) H(22) 3.308 ? . 2_666 H(33) H(23) 3.404 ? . 2_666 H(34) N(10) 3.154 ? . . H(34) C(26) 3.186 ? . . H(34) H(25) 2.732 ? . 2_556 H(34) H(37) 3.338 ? . . H(34) H(39) 3.173 ? . 2_656 H(35) N(10) 3.546 ? . 2_656 H(35) N(12) 3.105 ? . . H(35) C(7) 3.411 ? . 2_666 H(35) C(26) 3.422 ? . 2_656 H(35) H(8) 2.538 ? . 2_666 H(35) H(39) 3.144 ? . 2_656 H(36) C(25) 3.259 ? . . H(36) C(26) 3.347 ? . . H(36) H(37) 2.605 ? . . H(36) H(39) 3.462 ? . . H(37) Ni(2) 3.512 ? . . H(37) O(3) 2.410 ? . . H(37) N(4) 3.525 ? . . H(37) N(5) 3.075 ? . . H(37) N(8) 3.434 ? . . H(37) N(9) 2.901 ? . . H(37) C(9) 3.028 ? . . H(37) C(10) 3.478 ? . . H(37) C(12) 3.539 ? . . H(37) C(17) 3.533 ? . . H(37) C(20) 3.372 ? . . H(37) C(24) 3.303 ? . . H(37) H(34) 3.338 ? . . H(37) H(36) 2.605 ? . . H(38) N(4) 3.173 ? . . H(38) N(5) 3.341 ? . . H(38) C(3) 3.391 ? . 2_555 H(38) C(6) 3.572 ? . 1_545 H(38) C(9) 3.365 ? . . H(38) C(10) 3.216 ? . . H(38) C(11) 3.071 ? . . H(38) H(2) 2.585 ? . 2_555 H(38) H(4) 3.073 ? . 1_545 H(38) H(5) 3.248 ? . 1_545 H(38) H(14) 3.412 ? . . H(39) N(12) 3.330 ? . 2_656 H(39) C(9) 3.294 ? . . H(39) C(10) 3.194 ? . . H(39) C(24) 3.563 ? . 2_656 H(39) H(4) 3.526 ? . 1_545 H(39) H(13) 3.323 ? . . H(39) H(34) 3.173 ? . 2_656 H(39) H(35) 3.144 ? . 2_656 H(39) H(36) 3.462 ? . . H(40) N(1) 3.144 ? . 1_556 H(40) N(2) 3.231 ? . 1_556 H(40) C(1) 3.138 ? . 1_556 H(40) C(2) 2.941 ? . 1_556 H(40) C(3) 2.934 ? . 1_556 H(40) H(1) 3.323 ? . 1_556 H(40) H(2) 3.310 ? . 1_556 H(40) H(13) 3.501 ? . 2_656 H(40) H(26) 3.020 ? . 2_556 H(41) O(2) 2.771 ? . 1_556 H(41) N(2) 3.251 ? . 1_556 H(41) N(6) 3.339 ? . 1_556 H(41) N(11) 3.565 ? . 2_667 H(41) C(1) 3.071 ? . 1_556 H(41) C(2) 3.470 ? . 1_556 H(41) C(4) 3.418 ? . 1_556 H(41) C(15) 3.247 ? . 1_556 H(41) H(19) 3.150 ? . 1_556 H(41) H(21) 2.561 ? . 1_556 H(42) O(2) 2.965 ? . 1_556 H(42) N(1) 3.535 ? . 1_556 H(42) N(2) 3.439 ? . 1_556 H(42) N(5) 3.246 ? . 1_556 H(42) N(6) 3.108 ? . 1_556 H(42) C(9) 3.282 ? . 1_556 H(42) C(10) 3.273 ? . 2_656 H(42) C(12) 3.258 ? . 1_556 H(42) H(13) 2.467 ? . 2_656 H(42) H(14) 3.515 ? . 2_656 H(42) H(19) 3.532 ? . 1_556 H(42) H(21) 3.371 ? . 1_556 H(42) H(26) 2.963 ? . 2_556 #============================================================================== # End of CIF #==============================================================================