# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_coden_Cambridge 1350 _publ_requested_journal CrystEngComm loop_ _publ_author_name 'Long-Guan Zhu' _publ_contact_author_name 'Long-Guan Zhu' _publ_contact_author_address ; 38 Zheda Road Hangzhou Zhejiang Province China 310027 ; _publ_contact_author_email chezlg@zju.edu.cn data_comp-1 _database_code_depnum_ccdc_archive 'CCDC 775991' #TrackingRef '- data-cifs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H42 N12 Ni3 O8, C Cl2, O' _chemical_formula_sum 'C57 H46 Cl2 N12 Ni3 O9' _chemical_formula_weight 1290.09 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.9829(13) _cell_length_b 13.6251(15) _cell_length_c 18.421(2) _cell_angle_alpha 101.895(4) _cell_angle_beta 102.698(4) _cell_angle_gamma 101.016(4) _cell_volume 2781.7(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.19 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.540 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1324 _exptl_absorpt_coefficient_mu 1.170 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7828 _exptl_absorpt_correction_T_max 0.8082 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _vrf_PLAT306_comp-1 ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W RESPONSE: The reliable coordinates for water H atoms in this complex could not be determined. ; _diffrn_ambient_temperature 293(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 'Bruker SMART area-detector diffractometer' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 15531 _diffrn_reflns_av_R_equivalents 0.0346 _diffrn_reflns_av_sigmaI/netI 0.0550 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.17 _diffrn_reflns_theta_max 25.10 _reflns_number_total 9751 _reflns_number_gt 6452 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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. ; _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^)+(0.0984P)^2^+2.7537P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9751 _refine_ls_number_parameters 757 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0841 _refine_ls_R_factor_gt 0.0515 _refine_ls_wR_factor_ref 0.1686 _refine_ls_wR_factor_gt 0.1393 _refine_ls_goodness_of_fit_ref 0.946 _refine_ls_restrained_S_all 0.947 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean <0.001 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 Ni2 Ni 0.81465(5) 0.53347(4) 0.24997(3) 0.03345(16) Uani 1 1 d . . . Ni1 Ni 0.97627(5) 0.65016(4) 0.22941(3) 0.03858(17) Uani 1 1 d . . . Ni3 Ni 0.65184(5) 0.41791(4) 0.27063(3) 0.03798(17) Uani 1 1 d . . . C41 C 1.1696(5) 0.7895(4) 0.1928(3) 0.0624(15) Uani 1 1 d D . . O5 O 0.5062(3) 0.3191(3) 0.2776(2) 0.0528(8) Uani 1 1 d . . . O1 O 1.1229(3) 0.7546(3) 0.2309(3) 0.0646(10) Uani 1 1 d . . . N5 N 0.7379(3) 0.6427(3) 0.2653(2) 0.0381(8) Uani 1 1 d . . . N12 N 0.7795(3) 0.3350(3) 0.2980(2) 0.0414(9) Uani 1 1 d . . . N1 N 1.0681(3) 0.6181(3) 0.3281(2) 0.0431(9) Uani 1 1 d . . . N2 N 0.8910(3) 0.5704(3) 0.3577(2) 0.0388(8) Uani 1 1 d . . . N11 N 0.8908(3) 0.4247(3) 0.2337(2) 0.0367(8) Uani 1 1 d . . . N4 N 0.9187(3) 0.7612(3) 0.2993(2) 0.0446(9) Uani 1 1 d . . . N8 N 0.7392(3) 0.4974(3) 0.1429(2) 0.0361(8) Uani 1 1 d . . . N10 N 0.9970(3) 0.5118(3) 0.1652(2) 0.0389(8) Uani 1 1 d . . . N6 N 0.5583(3) 0.5234(3) 0.2356(2) 0.0400(9) Uani 1 1 d . . . O6 O 0.5348(4) 0.2998(4) 0.3965(3) 0.0828(13) Uani 1 1 d . . . N7 N 0.8469(3) 0.6531(3) 0.1339(2) 0.0401(9) Uani 1 1 d . . . N3 N 0.7087(3) 0.5210(3) 0.3797(2) 0.0431(9) Uani 1 1 d . . . N9 N 0.6259(3) 0.3456(3) 0.1540(2) 0.0388(8) Uani 1 1 d . . . C35 C 0.9521(4) 0.4196(3) 0.1778(2) 0.0375(10) Uani 1 1 d . . . O2 O 1.1358(5) 0.7670(4) 0.1204(3) 0.1135(19) Uani 1 1 d . . . C15 C 0.8063(4) 0.7414(3) 0.3051(3) 0.0417(11) Uani 1 1 d . . . C30 C 0.5654(4) 0.2454(4) 0.1242(3) 0.0506(12) Uani 1 1 d . . . H30 H 0.5347 0.2101 0.1564 0.061 Uiso 1 1 calc R . . C6 C 0.8212(4) 0.5810(3) 0.4072(3) 0.0420(11) Uani 1 1 d . . . C16 C 0.6172(4) 0.6209(3) 0.2403(3) 0.0411(10) Uani 1 1 d . . . C34 C 0.9612(5) 0.3275(4) 0.1322(3) 0.0517(12) Uani 1 1 d . . . H34 H 0.9299 0.2645 0.1410 0.062 Uiso 1 1 calc R . . C17 C 0.5552(5) 0.6899(4) 0.2149(3) 0.0565(13) Uani 1 1 d . . . H17 H 0.5958 0.7560 0.2163 0.068 Uiso 1 1 calc R . . C21 C 0.8552(4) 0.7334(4) 0.1020(3) 0.0490(12) Uani 1 1 d . . . H21 H 0.9205 0.7894 0.1243 0.059 Uiso 1 1 calc R . . C45 C 1.5214(8) 0.9850(7) 0.3129(8) 0.134(4) Uani 1 1 d . . . H45 H 1.5976 1.0238 0.3393 0.160 Uiso 1 1 calc R . . C26 C 0.6724(4) 0.3965(3) 0.1072(3) 0.0403(10) Uani 1 1 d . . . C32 C 1.0624(4) 0.4233(4) 0.0619(3) 0.0519(12) Uani 1 1 d . . . H32 H 1.1011 0.4265 0.0236 0.062 Uiso 1 1 calc R . . C31 C 1.0499(4) 0.5119(4) 0.1075(3) 0.0453(11) Uani 1 1 d . . . H31 H 1.0793 0.5750 0.0981 0.054 Uiso 1 1 calc R . . C36 C 0.8771(4) 0.3491(3) 0.2727(2) 0.0382(10) Uani 1 1 d . . . C37 C 0.9620(4) 0.2930(4) 0.2908(3) 0.0519(12) Uani 1 1 d . . . H37 H 1.0309 0.3050 0.2751 0.062 Uiso 1 1 calc R . . C24 C 0.6652(4) 0.5716(4) 0.0363(3) 0.0513(12) Uani 1 1 d . . . H24 H 0.6008 0.5149 0.0134 0.062 Uiso 1 1 calc R . . C25 C 0.7500(4) 0.5716(3) 0.1027(3) 0.0391(10) Uani 1 1 d . . . C28 C 0.5955(5) 0.2450(4) 0.0018(3) 0.0623(14) Uani 1 1 d . . . H28 H 0.5849 0.2115 -0.0495 0.075 Uiso 1 1 calc R . . C50 C 0.3521(6) 0.2046(5) 0.3009(5) 0.0720(18) Uani 1 1 d . . . C20 C 0.4399(4) 0.4957(4) 0.2075(3) 0.0554(13) Uani 1 1 d . . . H20 H 0.4000 0.4284 0.2035 0.066 Uiso 1 1 calc R . . C27 C 0.6591(4) 0.3449(4) 0.0308(3) 0.0510(12) Uani 1 1 d . . . H27 H 0.6940 0.3792 -0.0004 0.061 Uiso 1 1 calc R . . C4 C 1.0803(4) 0.5890(4) 0.4523(3) 0.0517(12) Uani 1 1 d . . . H4 H 1.0436 0.5762 0.4901 0.062 Uiso 1 1 calc R . . C9 C 0.6591(5) 0.6039(5) 0.4920(3) 0.0653(15) Uani 1 1 d . . . H9 H 0.6032 0.6102 0.5195 0.078 Uiso 1 1 calc R . . C39 C 0.8426(5) 0.2065(4) 0.3570(3) 0.0549(13) Uani 1 1 d . . . H39 H 0.8285 0.1584 0.3852 0.066 Uiso 1 1 calc R . . C38 C 0.9431(5) 0.2208(4) 0.3313(3) 0.0582(14) Uani 1 1 d . . . H38 H 0.9974 0.1816 0.3415 0.070 Uiso 1 1 calc R . . C5 C 1.0128(4) 0.5945(3) 0.3815(3) 0.0417(10) Uani 1 1 d . . . C40 C 0.7645(5) 0.2648(4) 0.3399(3) 0.0499(12) Uani 1 1 d . . . H40 H 0.6975 0.2560 0.3578 0.060 Uiso 1 1 calc R . . C7 C 0.8553(5) 0.6527(4) 0.4791(3) 0.0556(13) Uani 1 1 d . . . H7 H 0.9323 0.6933 0.4983 0.067 Uiso 1 1 calc R . . C3 C 1.1999(5) 0.6021(4) 0.4662(3) 0.0600(14) Uani 1 1 d . . . H3 H 1.2447 0.5993 0.5135 0.072 Uiso 1 1 calc R . . C14 C 0.7678(5) 0.8133(4) 0.3530(3) 0.0559(13) Uani 1 1 d . . . H14 H 0.6902 0.7987 0.3561 0.067 Uiso 1 1 calc R . . C42 C 1.2927(5) 0.8675(4) 0.2288(4) 0.0687(17) Uani 1 1 d D . . C23 C 0.6775(5) 0.6553(5) 0.0054(3) 0.0603(14) Uani 1 1 d . . . H23 H 0.6207 0.6556 -0.0380 0.072 Uiso 1 1 calc R . . C19 C 0.3760(5) 0.5618(5) 0.1845(3) 0.0669(16) Uani 1 1 d . . . H19 H 0.2941 0.5406 0.1669 0.080 Uiso 1 1 calc R . . C10 C 0.6302(4) 0.5360(4) 0.4213(3) 0.0537(13) Uani 1 1 d . . . H10 H 0.5522 0.4979 0.4004 0.064 Uiso 1 1 calc R . . C11 C 0.9931(5) 0.8526(4) 0.3429(3) 0.0589(14) Uani 1 1 d . . . H11 H 1.0709 0.8662 0.3402 0.071 Uiso 1 1 calc R . . C49 C 0.4745(5) 0.2799(4) 0.3288(4) 0.0615(15) Uani 1 1 d . . . C44 C 1.4724(9) 0.9921(7) 0.2386(8) 0.122(4) Uani 1 1 d . . . H44 H 1.5161 1.0365 0.2171 0.147 Uiso 1 1 calc R . . C29 C 0.5470(5) 0.1935(4) 0.0488(3) 0.0620(15) Uani 1 1 d . . . H29 H 0.5028 0.1252 0.0298 0.074 Uiso 1 1 calc R . . C13 C 0.8454(6) 0.9064(4) 0.3958(4) 0.0708(16) Uani 1 1 d . . . H13 H 0.8205 0.9550 0.4277 0.085 Uiso 1 1 calc R . . C1 C 1.1860(4) 0.6281(4) 0.3425(3) 0.0532(13) Uani 1 1 d . . . H1 H 1.2225 0.6413 0.3047 0.064 Uiso 1 1 calc R . . C22 C 0.7732(5) 0.7382(4) 0.0383(3) 0.0592(14) Uani 1 1 d . . . H22 H 0.7825 0.7957 0.0184 0.071 Uiso 1 1 calc R . . C12 C 0.9599(5) 0.9261(4) 0.3907(3) 0.0680(16) Uani 1 1 d . . . H12 H 1.0138 0.9881 0.4191 0.082 Uiso 1 1 calc R . . C8 C 0.7743(6) 0.6634(5) 0.5219(3) 0.0702(16) Uani 1 1 d . . . H8 H 0.7972 0.7101 0.5702 0.084 Uiso 1 1 calc R . . C18 C 0.4345(5) 0.6603(5) 0.1879(3) 0.0655(15) Uani 1 1 d . . . H18 H 0.3926 0.7065 0.1721 0.079 Uiso 1 1 calc R . . C33 C 1.0160(5) 0.3297(4) 0.0746(3) 0.0572(13) Uani 1 1 d . . . H33 H 1.0219 0.2684 0.0441 0.069 Uiso 1 1 calc R . . C2 C 1.2535(5) 0.6197(5) 0.4094(3) 0.0645(15) Uani 1 1 d . . . H2 H 1.3341 0.6256 0.4168 0.077 Uiso 1 1 calc R . . C43 C 1.3610(6) 0.9348(5) 0.1966(5) 0.085(2) Uani 1 1 d . . . C52 C 0.1890(12) 0.0784(9) 0.3063(10) 0.160(8) Uani 1 1 d . . . H52 H 0.1546 0.0357 0.3330 0.192 Uiso 1 1 calc R . . C47 C 1.3451(6) 0.8648(5) 0.3055(5) 0.087(2) Uani 1 1 d . . . H47 H 1.3007 0.8229 0.3282 0.104 Uiso 1 1 calc R . . O3 O 1.2264(7) 0.9013(6) 0.0676(4) 0.148(3) Uani 1 1 d . . . H3A H 1.1922 0.8570 0.0848 0.222 Uiso 1 1 calc R . . C51 C 0.3009(8) 0.1406(5) 0.3421(6) 0.108(3) Uani 1 1 d . . . C53 C 0.1282(11) 0.0755(10) 0.2377(11) 0.185(10) Uani 1 1 d . . . H53 H 0.0536 0.0306 0.2168 0.222 Uiso 1 1 calc R . . O4 O 1.3884(9) 1.0228(5) 0.1029(5) 0.203(4) Uani 1 1 d . . . C46 C 1.4584(6) 0.9209(6) 0.3486(6) 0.109(3) Uani 1 1 d . . . H46 H 1.4905 0.9161 0.3982 0.131 Uiso 1 1 calc R . . C54 C 0.1739(7) 0.1395(6) 0.1948(8) 0.153(5) Uani 1 1 d . . . H54 H 0.1305 0.1401 0.1465 0.183 Uiso 1 1 calc R . . C48 C 1.3251(10) 0.9565(6) 0.1200(7) 0.120(4) Uani 1 1 d . . . O7 O 0.4537(9) 0.1772(7) 0.4607(5) 0.158(4) Uani 1 1 d . . . H7A H 0.4832 0.2124 0.4355 0.238 Uiso 1 1 calc R . . C55 C 0.2877(6) 0.2017(5) 0.2286(6) 0.100(3) Uani 1 1 d . . . H55 H 0.3216 0.2433 0.2010 0.120 Uiso 1 1 calc R . . C56 C 0.3518(16) 0.1278(9) 0.4230(11) 0.165(8) Uani 1 1 d . . . O8 O 0.2865(10) 0.0649(6) 0.4431(6) 0.227(5) Uani 1 1 d . . . O1W O 0.2746(8) 0.8926(6) 0.5027(5) 0.185(3) Uani 1 1 d . . . Cl1 Cl 0.7613(8) 0.9569(5) 0.2003(6) 0.258(4) Uani 0.68 1 d P . . Cl2 Cl 0.7722(9) 1.0288(7) 0.0838(6) 0.273(4) Uani 0.66 1 d P . . C57 C 0.7276(15) 1.0149(15) 0.1526(7) 0.201(8) Uani 1 1 d . . . Cl3 Cl 0.8937(8) 1.0156(6) 0.0779(8) 0.357(8) Uani 0.66 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 Ni2 0.0295(3) 0.0333(3) 0.0366(3) 0.0067(2) 0.0114(2) 0.0051(2) Ni1 0.0325(3) 0.0375(3) 0.0432(3) 0.0080(3) 0.0130(3) 0.0021(2) Ni3 0.0325(3) 0.0398(3) 0.0414(3) 0.0102(3) 0.0139(2) 0.0042(2) C41 0.079(4) 0.061(4) 0.051(3) 0.010(3) 0.021(3) 0.028(3) O5 0.0376(19) 0.053(2) 0.064(2) 0.0160(18) 0.0163(17) -0.0016(15) O1 0.038(2) 0.050(2) 0.096(3) 0.014(2) 0.016(2) -0.0049(16) N5 0.035(2) 0.036(2) 0.042(2) 0.0085(17) 0.0124(17) 0.0070(16) N12 0.044(2) 0.040(2) 0.041(2) 0.0100(17) 0.0152(18) 0.0064(17) N1 0.033(2) 0.047(2) 0.045(2) 0.0068(18) 0.0085(17) 0.0049(17) N2 0.035(2) 0.039(2) 0.038(2) 0.0036(16) 0.0124(16) 0.0026(16) N11 0.034(2) 0.036(2) 0.041(2) 0.0078(16) 0.0142(16) 0.0084(16) N4 0.042(2) 0.039(2) 0.049(2) 0.0065(18) 0.0161(18) 0.0017(17) N8 0.034(2) 0.0348(19) 0.039(2) 0.0092(16) 0.0116(16) 0.0054(15) N10 0.0296(19) 0.046(2) 0.042(2) 0.0111(17) 0.0130(16) 0.0081(16) N6 0.031(2) 0.043(2) 0.045(2) 0.0085(17) 0.0119(17) 0.0071(16) O6 0.080(3) 0.111(4) 0.074(3) 0.045(3) 0.036(3) 0.022(3) N7 0.038(2) 0.040(2) 0.046(2) 0.0133(18) 0.0171(17) 0.0079(17) N3 0.040(2) 0.050(2) 0.041(2) 0.0119(18) 0.0159(18) 0.0107(18) N9 0.034(2) 0.036(2) 0.041(2) 0.0064(17) 0.0074(16) 0.0021(16) C35 0.033(2) 0.040(2) 0.040(2) 0.009(2) 0.0102(19) 0.0098(19) O2 0.105(4) 0.121(4) 0.095(4) 0.029(3) 0.036(3) -0.030(3) C15 0.044(3) 0.032(2) 0.049(3) 0.009(2) 0.013(2) 0.008(2) C30 0.053(3) 0.037(3) 0.057(3) 0.011(2) 0.014(2) 0.001(2) C6 0.049(3) 0.042(3) 0.037(2) 0.009(2) 0.015(2) 0.014(2) C16 0.043(3) 0.041(3) 0.039(2) 0.006(2) 0.014(2) 0.010(2) C34 0.061(3) 0.044(3) 0.053(3) 0.008(2) 0.023(3) 0.015(2) C17 0.053(3) 0.052(3) 0.067(3) 0.014(3) 0.018(3) 0.018(2) C21 0.056(3) 0.039(3) 0.055(3) 0.015(2) 0.022(3) 0.007(2) C45 0.073(6) 0.075(6) 0.230(13) -0.006(8) 0.058(8) -0.007(5) C26 0.034(2) 0.043(3) 0.042(3) 0.008(2) 0.011(2) 0.007(2) C32 0.054(3) 0.068(3) 0.044(3) 0.016(3) 0.025(2) 0.024(3) C31 0.036(3) 0.056(3) 0.046(3) 0.016(2) 0.014(2) 0.009(2) C36 0.039(3) 0.034(2) 0.041(2) 0.007(2) 0.015(2) 0.0073(19) C37 0.048(3) 0.058(3) 0.055(3) 0.019(3) 0.018(2) 0.016(2) C24 0.046(3) 0.054(3) 0.053(3) 0.016(2) 0.011(2) 0.010(2) C25 0.034(2) 0.044(3) 0.042(3) 0.010(2) 0.016(2) 0.012(2) C28 0.078(4) 0.056(3) 0.047(3) 0.002(3) 0.018(3) 0.013(3) C50 0.054(4) 0.054(3) 0.121(6) 0.024(4) 0.050(4) 0.011(3) C20 0.039(3) 0.064(3) 0.057(3) 0.010(3) 0.009(2) 0.009(2) C27 0.057(3) 0.047(3) 0.044(3) 0.005(2) 0.018(2) 0.005(2) C4 0.047(3) 0.060(3) 0.045(3) 0.015(2) 0.009(2) 0.009(2) C9 0.056(4) 0.083(4) 0.059(3) 0.005(3) 0.032(3) 0.019(3) C39 0.065(3) 0.047(3) 0.056(3) 0.023(2) 0.016(3) 0.011(3) C38 0.068(4) 0.056(3) 0.060(3) 0.020(3) 0.022(3) 0.026(3) C5 0.038(3) 0.037(2) 0.045(3) 0.003(2) 0.012(2) 0.0028(19) C40 0.053(3) 0.047(3) 0.051(3) 0.016(2) 0.019(2) 0.007(2) C7 0.052(3) 0.057(3) 0.049(3) -0.003(3) 0.014(2) 0.009(2) C3 0.048(3) 0.076(4) 0.054(3) 0.022(3) 0.004(3) 0.016(3) C14 0.049(3) 0.051(3) 0.065(3) 0.003(3) 0.021(3) 0.013(2) C42 0.057(4) 0.042(3) 0.107(5) 0.008(3) 0.038(4) 0.007(3) C23 0.060(4) 0.075(4) 0.054(3) 0.026(3) 0.012(3) 0.029(3) C19 0.035(3) 0.085(4) 0.072(4) 0.010(3) 0.006(3) 0.015(3) C10 0.043(3) 0.071(3) 0.051(3) 0.012(3) 0.021(2) 0.017(3) C11 0.053(3) 0.044(3) 0.067(4) -0.001(3) 0.019(3) -0.007(2) C49 0.052(3) 0.056(3) 0.089(5) 0.026(3) 0.040(3) 0.014(3) C44 0.094(7) 0.068(5) 0.208(12) 0.011(7) 0.087(8) 0.001(5) C29 0.071(4) 0.036(3) 0.063(4) 0.001(3) 0.005(3) 0.002(3) C13 0.080(4) 0.047(3) 0.076(4) -0.006(3) 0.031(3) 0.007(3) C1 0.039(3) 0.063(3) 0.056(3) 0.012(3) 0.015(2) 0.009(2) C22 0.070(4) 0.057(3) 0.066(4) 0.028(3) 0.029(3) 0.026(3) C12 0.069(4) 0.045(3) 0.070(4) -0.009(3) 0.020(3) -0.007(3) C8 0.076(4) 0.083(4) 0.051(3) -0.001(3) 0.026(3) 0.027(3) C18 0.061(4) 0.070(4) 0.072(4) 0.018(3) 0.017(3) 0.032(3) C33 0.073(4) 0.054(3) 0.049(3) 0.005(3) 0.023(3) 0.026(3) C2 0.038(3) 0.081(4) 0.070(4) 0.018(3) 0.005(3) 0.014(3) C43 0.084(5) 0.046(3) 0.135(7) 0.012(4) 0.068(5) 0.009(3) C52 0.155(14) 0.059(6) 0.32(2) 0.035(11) 0.185(15) 0.016(9) C47 0.059(4) 0.058(4) 0.129(7) 0.002(4) 0.032(4) -0.002(3) O3 0.184(7) 0.130(6) 0.137(6) 0.059(5) 0.080(5) -0.011(5) C51 0.119(6) 0.046(4) 0.206(10) 0.036(5) 0.126(7) 0.026(4) C53 0.079(8) 0.053(5) 0.41(3) -0.012(12) 0.121(12) -0.013(6) O4 0.290(10) 0.104(5) 0.205(8) 0.041(5) 0.136(8) -0.056(6) C46 0.066(5) 0.081(5) 0.147(8) -0.012(5) 0.009(5) 0.007(4) C54 0.052(5) 0.075(5) 0.295(15) 0.021(7) 0.015(7) -0.002(4) C48 0.158(9) 0.064(5) 0.161(9) 0.032(6) 0.107(8) 0.006(5) O7 0.254(10) 0.148(7) 0.175(8) 0.114(7) 0.152(8) 0.102(7) C55 0.050(4) 0.064(4) 0.179(9) 0.029(5) 0.032(5) -0.002(3) C56 0.264(19) 0.094(8) 0.257(19) 0.099(11) 0.223(18) 0.088(10) O8 0.357(13) 0.125(5) 0.329(12) 0.132(7) 0.277(11) 0.075(7) O1W 0.243(9) 0.162(7) 0.190(8) 0.073(6) 0.097(7) 0.064(6) Cl1 0.304(9) 0.171(5) 0.332(11) 0.023(6) 0.193(9) 0.058(6) Cl2 0.253(9) 0.235(8) 0.290(10) 0.062(7) 0.005(8) 0.046(7) C57 0.272(17) 0.34(2) 0.100(7) 0.122(11) 0.103(9) 0.191(16) Cl3 0.178(6) 0.180(6) 0.582(19) 0.116(9) -0.117(9) -0.032(5) _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. ; 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 Ni2 N11 1.891(3) . ? Ni2 N8 1.897(3) . ? Ni2 N5 1.898(4) . ? Ni2 N2 1.909(4) . ? Ni2 Ni1 2.4117(7) . ? Ni2 Ni3 2.4143(7) . ? Ni1 O1 2.030(3) . ? Ni1 N1 2.082(4) . ? Ni1 N7 2.087(4) . ? Ni1 N10 2.099(4) . ? Ni1 N4 2.100(4) . ? Ni3 O5 2.037(3) . ? Ni3 N3 2.083(4) . ? Ni3 N9 2.097(4) . ? Ni3 N6 2.102(4) . ? Ni3 N12 2.104(4) . ? C41 O1 1.115(6) . ? C41 O2 1.258(7) . ? C41 C42 1.557(9) . ? O5 C49 1.267(6) . ? N5 C16 1.371(6) . ? N5 C15 1.388(5) . ? N12 C36 1.346(5) . ? N12 C40 1.356(6) . ? N1 C1 1.354(6) . ? N1 C5 1.359(6) . ? N2 C6 1.370(5) . ? N2 C5 1.381(6) . ? N11 C36 1.378(5) . ? N11 C35 1.388(5) . ? N4 C15 1.355(6) . ? N4 C11 1.356(6) . ? N8 C25 1.373(5) . ? N8 C26 1.392(5) . ? N10 C31 1.352(5) . ? N10 C35 1.356(5) . ? N6 C20 1.348(6) . ? N6 C16 1.356(5) . ? O6 C49 1.241(7) . ? N7 C21 1.342(6) . ? N7 C25 1.365(5) . ? N3 C10 1.358(6) . ? N3 C6 1.361(6) . ? N9 C30 1.352(6) . ? N9 C26 1.358(5) . ? C35 C34 1.397(6) . ? C15 C14 1.396(7) . ? C30 C29 1.371(7) . ? C30 H30 0.9300 . ? C6 C7 1.397(6) . ? C16 C17 1.396(7) . ? C34 C33 1.367(7) . ? C34 H34 0.9300 . ? C17 C18 1.372(7) . ? C17 H17 0.9300 . ? C21 C22 1.376(7) . ? C21 H21 0.9300 . ? C45 C44 1.396(14) . ? C45 C46 1.404(13) . ? C45 H45 0.9300 . ? C26 C27 1.398(6) . ? C32 C31 1.374(7) . ? C32 C33 1.378(7) . ? C32 H32 0.9300 . ? C31 H31 0.9300 . ? C36 C37 1.408(6) . ? C37 C38 1.367(7) . ? C37 H37 0.9300 . ? C24 C23 1.374(7) . ? C24 C25 1.407(7) . ? C24 H24 0.9300 . ? C28 C27 1.358(7) . ? C28 C29 1.377(7) . ? C28 H28 0.9300 . ? C50 C55 1.374(11) . ? C50 C51 1.409(9) . ? C50 C49 1.531(8) . ? C20 C19 1.362(8) . ? C20 H20 0.9300 . ? C27 H27 0.9300 . ? C4 C3 1.369(7) . ? C4 C5 1.400(7) . ? C4 H4 0.9300 . ? C9 C10 1.362(7) . ? C9 C8 1.385(8) . ? C9 H9 0.9300 . ? C39 C40 1.365(7) . ? C39 C38 1.382(7) . ? C39 H39 0.9300 . ? C38 H38 0.9300 . ? C40 H40 0.9300 . ? C7 C8 1.388(7) . ? C7 H7 0.9300 . ? C3 C2 1.381(7) . ? C3 H3 0.9300 . ? C14 C13 1.382(7) . ? C14 H14 0.9300 . ? C42 C43 1.419(8) . ? C42 C47 1.425(10) . ? C23 C22 1.370(7) . ? C23 H23 0.9300 . ? C19 C18 1.372(8) . ? C19 H19 0.9300 . ? C10 H10 0.9300 . ? C11 C12 1.370(8) . ? C11 H11 0.9300 . ? C44 C43 1.375(12) . ? C44 H44 0.9300 . ? C29 H29 0.9300 . ? C13 C12 1.375(8) . ? C13 H13 0.9300 . ? C1 C2 1.357(7) . ? C1 H1 0.9300 . ? C22 H22 0.9300 . ? C12 H12 0.9300 . ? C8 H8 0.9300 . ? C18 H18 0.9300 . ? C33 H33 0.9300 . ? C2 H2 0.9300 . ? C43 C48 1.488(13) . ? C52 C53 1.30(2) . ? C52 C51 1.378(16) . ? C52 H52 0.9300 . ? C47 C46 1.392(9) . ? C47 H47 0.9300 . ? O3 C48 1.325(12) . ? O3 H3A 0.8200 . ? C51 C56 1.540(19) . ? C53 C54 1.406(19) . ? C53 H53 0.9300 . ? O4 C48 1.205(9) . ? C46 H46 0.9300 . ? C54 C55 1.390(10) . ? C54 H54 0.9300 . ? O7 C56 1.243(18) . ? O7 H7A 0.8200 . ? C55 H55 0.9300 . ? C56 O8 1.219(11) . ? Cl1 C57 1.345(13) . ? Cl2 C57 1.512(13) . ? Cl2 Cl3 1.524(13) . ? 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 N11 Ni2 N8 89.59(15) . . ? N11 Ni2 N5 179.46(15) . . ? N8 Ni2 N5 89.90(15) . . ? N11 Ni2 N2 90.56(15) . . ? N8 Ni2 N2 179.70(16) . . ? N5 Ni2 N2 89.96(15) . . ? N11 Ni2 Ni1 90.23(10) . . ? N8 Ni2 Ni1 89.44(10) . . ? N5 Ni2 Ni1 89.59(11) . . ? N2 Ni2 Ni1 90.30(10) . . ? N11 Ni2 Ni3 90.31(10) . . ? N8 Ni2 Ni3 90.52(10) . . ? N5 Ni2 Ni3 89.87(11) . . ? N2 Ni2 Ni3 89.75(10) . . ? Ni1 Ni2 Ni3 179.46(3) . . ? O1 Ni1 N1 90.42(16) . . ? O1 Ni1 N7 105.07(16) . . ? N1 Ni1 N7 164.50(14) . . ? O1 Ni1 N10 102.20(15) . . ? N1 Ni1 N10 88.04(14) . . ? N7 Ni1 N10 88.93(14) . . ? O1 Ni1 N4 92.98(15) . . ? N1 Ni1 N4 89.26(15) . . ? N7 Ni1 N4 89.64(15) . . ? N10 Ni1 N4 164.60(14) . . ? O1 Ni1 Ni2 170.73(13) . . ? N1 Ni1 Ni2 81.56(10) . . ? N7 Ni1 Ni2 82.97(10) . . ? N10 Ni1 Ni2 82.28(9) . . ? N4 Ni1 Ni2 82.33(10) . . ? O5 Ni3 N3 102.32(14) . . ? O5 Ni3 N9 92.72(14) . . ? N3 Ni3 N9 164.45(14) . . ? O5 Ni3 N6 94.08(14) . . ? N3 Ni3 N6 86.64(15) . . ? N9 Ni3 N6 88.39(14) . . ? O5 Ni3 N12 100.03(14) . . ? N3 Ni3 N12 92.91(15) . . ? N9 Ni3 N12 88.28(14) . . ? N6 Ni3 N12 165.64(14) . . ? O5 Ni3 Ni2 174.62(10) . . ? N3 Ni3 Ni2 82.00(10) . . ? N9 Ni3 Ni2 82.78(9) . . ? N6 Ni3 Ni2 82.90(10) . . ? N12 Ni3 Ni2 82.83(10) . . ? O1 C41 O2 125.8(5) . . ? O1 C41 C42 119.4(5) . . ? O2 C41 C42 114.6(6) . . ? C49 O5 Ni3 136.6(4) . . ? C41 O1 Ni1 142.8(4) . . ? C16 N5 C15 122.2(4) . . ? C16 N5 Ni2 119.3(3) . . ? C15 N5 Ni2 118.4(3) . . ? C36 N12 C40 118.5(4) . . ? C36 N12 Ni3 120.4(3) . . ? C40 N12 Ni3 121.1(3) . . ? C1 N1 C5 119.0(4) . . ? C1 N1 Ni1 120.0(3) . . ? C5 N1 Ni1 120.8(3) . . ? C6 N2 C5 123.6(4) . . ? C6 N2 Ni2 117.3(3) . . ? C5 N2 Ni2 118.8(3) . . ? C36 N11 C35 121.9(3) . . ? C36 N11 Ni2 119.8(3) . . ? C35 N11 Ni2 118.1(3) . . ? C15 N4 C11 117.6(4) . . ? C15 N4 Ni1 120.6(3) . . ? C11 N4 Ni1 121.8(3) . . ? C25 N8 C26 121.6(4) . . ? C25 N8 Ni2 119.4(3) . . ? C26 N8 Ni2 118.9(3) . . ? C31 N10 C35 118.4(4) . . ? C31 N10 Ni1 120.8(3) . . ? C35 N10 Ni1 120.7(3) . . ? C20 N6 C16 118.8(4) . . ? C20 N6 Ni3 121.2(3) . . ? C16 N6 Ni3 120.1(3) . . ? C21 N7 C25 118.4(4) . . ? C21 N7 Ni1 122.1(3) . . ? C25 N7 Ni1 119.5(3) . . ? C10 N3 C6 118.8(4) . . ? C10 N3 Ni3 119.9(3) . . ? C6 N3 Ni3 121.0(3) . . ? C30 N9 C26 118.3(4) . . ? C30 N9 Ni3 120.4(3) . . ? C26 N9 Ni3 121.3(3) . . ? N10 C35 N11 115.3(4) . . ? N10 C35 C34 120.3(4) . . ? N11 C35 C34 124.3(4) . . ? N4 C15 N5 114.9(4) . . ? N4 C15 C14 121.2(4) . . ? N5 C15 C14 123.7(4) . . ? N9 C30 C29 123.2(5) . . ? N9 C30 H30 118.4 . . ? C29 C30 H30 118.4 . . ? N3 C6 N2 115.4(4) . . ? N3 C6 C7 119.7(4) . . ? N2 C6 C7 124.7(4) . . ? N6 C16 N5 116.0(4) . . ? N6 C16 C17 120.0(4) . . ? N5 C16 C17 123.8(4) . . ? C33 C34 C35 120.2(5) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? C18 C17 C16 120.0(5) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? N7 C21 C22 124.2(5) . . ? N7 C21 H21 117.9 . . ? C22 C21 H21 117.9 . . ? C44 C45 C46 121.7(9) . . ? C44 C45 H45 119.2 . . ? C46 C45 H45 119.2 . . ? N9 C26 N8 115.1(4) . . ? N9 C26 C27 120.1(4) . . ? N8 C26 C27 124.6(4) . . ? C31 C32 C33 118.2(4) . . ? C31 C32 H32 120.9 . . ? C33 C32 H32 120.9 . . ? N10 C31 C32 123.2(4) . . ? N10 C31 H31 118.4 . . ? C32 C31 H31 118.4 . . ? N12 C36 N11 116.2(4) . . ? N12 C36 C37 120.3(4) . . ? N11 C36 C37 123.4(4) . . ? C38 C37 C36 120.0(5) . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? C23 C24 C25 120.1(5) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? N7 C25 N8 115.9(4) . . ? N7 C25 C24 119.5(4) . . ? N8 C25 C24 124.5(4) . . ? C27 C28 C29 119.7(5) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C55 C50 C51 118.4(7) . . ? C55 C50 C49 115.1(6) . . ? C51 C50 C49 126.5(8) . . ? N6 C20 C19 123.0(5) . . ? N6 C20 H20 118.5 . . ? C19 C20 H20 118.5 . . ? C28 C27 C26 120.3(5) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C3 C4 C5 120.5(5) . . ? C3 C4 H4 119.7 . . ? C5 C4 H4 119.7 . . ? C10 C9 C8 118.1(5) . . ? C10 C9 H9 121.0 . . ? C8 C9 H9 121.0 . . ? C40 C39 C38 118.4(5) . . ? C40 C39 H39 120.8 . . ? C38 C39 H39 120.8 . . ? C37 C38 C39 119.4(5) . . ? C37 C38 H38 120.3 . . ? C39 C38 H38 120.3 . . ? N1 C5 N2 115.2(4) . . ? N1 C5 C4 119.2(4) . . ? N2 C5 C4 125.4(4) . . ? N12 C40 C39 123.4(5) . . ? N12 C40 H40 118.3 . . ? C39 C40 H40 118.3 . . ? C8 C7 C6 120.1(5) . . ? C8 C7 H7 119.9 . . ? C6 C7 H7 119.9 . . ? C4 C3 C2 119.4(5) . . ? C4 C3 H3 120.3 . . ? C2 C3 H3 120.3 . . ? C13 C14 C15 119.8(5) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C43 C42 C47 116.7(6) . . ? C43 C42 C41 130.6(7) . . ? C47 C42 C41 112.6(5) . . ? C22 C23 C24 120.1(5) . . ? C22 C23 H23 120.0 . . ? C24 C23 H23 120.0 . . ? C20 C19 C18 118.9(5) . . ? C20 C19 H19 120.6 . . ? C18 C19 H19 120.6 . . ? N3 C10 C9 123.7(5) . . ? N3 C10 H10 118.2 . . ? C9 C10 H10 118.2 . . ? N4 C11 C12 123.6(5) . . ? N4 C11 H11 118.2 . . ? C12 C11 H11 118.2 . . ? O6 C49 O5 124.4(5) . . ? O6 C49 C50 121.2(5) . . ? O5 C49 C50 114.3(6) . . ? C43 C44 C45 121.3(9) . . ? C43 C44 H44 119.4 . . ? C45 C44 H44 119.4 . . ? C30 C29 C28 118.3(5) . . ? C30 C29 H29 120.8 . . ? C28 C29 H29 120.8 . . ? C12 C13 C14 119.1(5) . . ? C12 C13 H13 120.5 . . ? C14 C13 H13 120.5 . . ? N1 C1 C2 123.2(5) . . ? N1 C1 H1 118.4 . . ? C2 C1 H1 118.4 . . ? C23 C22 C21 117.7(5) . . ? C23 C22 H22 121.1 . . ? C21 C22 H22 121.1 . . ? C11 C12 C13 118.7(5) . . ? C11 C12 H12 120.6 . . ? C13 C12 H12 120.6 . . ? C9 C8 C7 119.5(5) . . ? C9 C8 H8 120.3 . . ? C7 C8 H8 120.3 . . ? C19 C18 C17 119.4(5) . . ? C19 C18 H18 120.3 . . ? C17 C18 H18 120.3 . . ? C34 C33 C32 119.6(5) . . ? C34 C33 H33 120.2 . . ? C32 C33 H33 120.2 . . ? C1 C2 C3 118.5(5) . . ? C1 C2 H2 120.7 . . ? C3 C2 H2 120.7 . . ? C44 C43 C42 120.1(9) . . ? C44 C43 C48 112.3(8) . . ? C42 C43 C48 127.6(7) . . ? C53 C52 C51 124.3(13) . . ? C53 C52 H52 117.8 . . ? C51 C52 H52 117.8 . . ? C46 C47 C42 124.3(7) . . ? C46 C47 H47 117.9 . . ? C42 C47 H47 117.9 . . ? C48 O3 H3A 109.5 . . ? C52 C51 C50 117.2(11) . . ? C52 C51 C56 113.2(10) . . ? C50 C51 C56 129.6(9) . . ? C52 C53 C54 120.8(12) . . ? C52 C53 H53 119.6 . . ? C54 C53 H53 119.6 . . ? C47 C46 C45 116.0(9) . . ? C47 C46 H46 122.0 . . ? C45 C46 H46 122.0 . . ? C55 C54 C53 116.3(12) . . ? C55 C54 H54 121.8 . . ? C53 C54 H54 121.8 . . ? O4 C48 O3 118.0(11) . . ? O4 C48 C43 120.3(11) . . ? O3 C48 C43 121.7(7) . . ? C56 O7 H7A 109.5 . . ? C50 C55 C54 122.9(9) . . ? C50 C55 H55 118.6 . . ? C54 C55 H55 118.6 . . ? O8 C56 O7 125.6(18) . . ? O8 C56 C51 114.6(16) . . ? O7 C56 C51 119.8(9) . . ? C57 Cl2 Cl3 122.1(10) . . ? Cl1 C57 Cl2 126.6(12) . . ? 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 N11 Ni2 Ni1 N1 -63.64(15) . . . . ? N8 Ni2 Ni1 N1 -153.23(15) . . . . ? N5 Ni2 Ni1 N1 116.87(15) . . . . ? N2 Ni2 Ni1 N1 26.92(16) . . . . ? N11 Ni2 Ni1 N7 115.39(15) . . . . ? N8 Ni2 Ni1 N7 25.80(15) . . . . ? N5 Ni2 Ni1 N7 -64.10(15) . . . . ? N2 Ni2 Ni1 N7 -154.05(15) . . . . ? N11 Ni2 Ni1 N10 25.51(15) . . . . ? N8 Ni2 Ni1 N10 -64.07(14) . . . . ? N5 Ni2 Ni1 N10 -153.98(15) . . . . ? N2 Ni2 Ni1 N10 116.07(15) . . . . ? N11 Ni2 Ni1 N4 -154.03(16) . . . . ? N8 Ni2 Ni1 N4 116.39(15) . . . . ? N5 Ni2 Ni1 N4 26.48(16) . . . . ? N2 Ni2 Ni1 N4 -63.47(16) . . . . ? N11 Ni2 Ni3 N3 117.05(15) . . . . ? N8 Ni2 Ni3 N3 -153.36(15) . . . . ? N5 Ni2 Ni3 N3 -63.46(15) . . . . ? N2 Ni2 Ni3 N3 26.49(16) . . . . ? N11 Ni2 Ni3 N9 -66.09(15) . . . . ? N8 Ni2 Ni3 N9 23.50(15) . . . . ? N5 Ni2 Ni3 N9 113.40(15) . . . . ? N2 Ni2 Ni3 N9 -156.65(15) . . . . ? N11 Ni2 Ni3 N6 -155.36(15) . . . . ? N8 Ni2 Ni3 N6 -65.77(15) . . . . ? N5 Ni2 Ni3 N6 24.12(15) . . . . ? N2 Ni2 Ni3 N6 114.08(15) . . . . ? N11 Ni2 Ni3 N12 23.07(15) . . . . ? N8 Ni2 Ni3 N12 112.66(15) . . . . ? N5 Ni2 Ni3 N12 -157.44(15) . . . . ? N2 Ni2 Ni3 N12 -67.48(15) . . . . ? N3 Ni3 O5 C49 -35.5(5) . . . . ? N9 Ni3 O5 C49 148.4(5) . . . . ? N6 Ni3 O5 C49 -123.0(5) . . . . ? N12 Ni3 O5 C49 59.7(5) . . . . ? O2 C41 O1 Ni1 -0.8(12) . . . . ? C42 C41 O1 Ni1 -176.0(4) . . . . ? N1 Ni1 O1 C41 148.9(7) . . . . ? N7 Ni1 O1 C41 -31.4(7) . . . . ? N10 Ni1 O1 C41 60.8(7) . . . . ? N4 Ni1 O1 C41 -121.8(7) . . . . ? N8 Ni2 N5 C16 55.4(3) . . . . ? N2 Ni2 N5 C16 -124.8(3) . . . . ? Ni1 Ni2 N5 C16 144.9(3) . . . . ? Ni3 Ni2 N5 C16 -35.1(3) . . . . ? N8 Ni2 N5 C15 -127.7(3) . . . . ? N2 Ni2 N5 C15 52.0(3) . . . . ? Ni1 Ni2 N5 C15 -38.3(3) . . . . ? Ni3 Ni2 N5 C15 141.7(3) . . . . ? O5 Ni3 N12 C36 154.3(3) . . . . ? N3 Ni3 N12 C36 -102.6(3) . . . . ? N9 Ni3 N12 C36 61.8(3) . . . . ? N6 Ni3 N12 C36 -14.8(8) . . . . ? Ni2 Ni3 N12 C36 -21.1(3) . . . . ? O5 Ni3 N12 C40 -24.2(4) . . . . ? N3 Ni3 N12 C40 78.9(4) . . . . ? N9 Ni3 N12 C40 -116.6(4) . . . . ? N6 Ni3 N12 C40 166.7(5) . . . . ? Ni2 Ni3 N12 C40 160.4(4) . . . . ? O1 Ni1 N1 C1 -29.3(4) . . . . ? N7 Ni1 N1 C1 151.7(5) . . . . ? N10 Ni1 N1 C1 72.9(4) . . . . ? N4 Ni1 N1 C1 -122.3(4) . . . . ? Ni2 Ni1 N1 C1 155.4(4) . . . . ? O1 Ni1 N1 C5 145.7(3) . . . . ? N7 Ni1 N1 C5 -33.2(7) . . . . ? N10 Ni1 N1 C5 -112.1(3) . . . . ? N4 Ni1 N1 C5 52.8(3) . . . . ? Ni2 Ni1 N1 C5 -29.6(3) . . . . ? N11 Ni2 N2 C6 -129.1(3) . . . . ? N5 Ni2 N2 C6 51.1(3) . . . . ? Ni1 Ni2 N2 C6 140.7(3) . . . . ? Ni3 Ni2 N2 C6 -38.8(3) . . . . ? N11 Ni2 N2 C5 57.0(3) . . . . ? N5 Ni2 N2 C5 -122.8(3) . . . . ? Ni1 Ni2 N2 C5 -33.2(3) . . . . ? Ni3 Ni2 N2 C5 147.3(3) . . . . ? N8 Ni2 N11 C36 -123.2(3) . . . . ? N2 Ni2 N11 C36 57.1(3) . . . . ? Ni1 Ni2 N11 C36 147.4(3) . . . . ? Ni3 Ni2 N11 C36 -32.7(3) . . . . ? N8 Ni2 N11 C35 52.0(3) . . . . ? N2 Ni2 N11 C35 -127.8(3) . . . . ? Ni1 Ni2 N11 C35 -37.5(3) . . . . ? Ni3 Ni2 N11 C35 142.5(3) . . . . ? O1 Ni1 N4 C15 164.8(4) . . . . ? N1 Ni1 N4 C15 -104.8(4) . . . . ? N7 Ni1 N4 C15 59.7(3) . . . . ? N10 Ni1 N4 C15 -24.9(8) . . . . ? Ni2 Ni1 N4 C15 -23.2(3) . . . . ? O1 Ni1 N4 C11 -18.5(4) . . . . ? N1 Ni1 N4 C11 71.9(4) . . . . ? N7 Ni1 N4 C11 -123.5(4) . . . . ? N10 Ni1 N4 C11 151.8(5) . . . . ? Ni2 Ni1 N4 C11 153.5(4) . . . . ? N11 Ni2 N8 C25 -125.5(3) . . . . ? N5 Ni2 N8 C25 54.3(3) . . . . ? Ni1 Ni2 N8 C25 -35.3(3) . . . . ? Ni3 Ni2 N8 C25 144.2(3) . . . . ? N11 Ni2 N8 C26 55.6(3) . . . . ? N5 Ni2 N8 C26 -124.6(3) . . . . ? Ni1 Ni2 N8 C26 145.8(3) . . . . ? Ni3 Ni2 N8 C26 -34.7(3) . . . . ? O1 Ni1 N10 C31 -33.2(4) . . . . ? N1 Ni1 N10 C31 -123.2(3) . . . . ? N7 Ni1 N10 C31 72.0(3) . . . . ? N4 Ni1 N10 C31 156.8(5) . . . . ? Ni2 Ni1 N10 C31 155.0(3) . . . . ? O1 Ni1 N10 C35 150.4(3) . . . . ? N1 Ni1 N10 C35 60.3(3) . . . . ? N7 Ni1 N10 C35 -104.5(3) . . . . ? N4 Ni1 N10 C35 -19.7(7) . . . . ? Ni2 Ni1 N10 C35 -21.4(3) . . . . ? O5 Ni3 N6 C20 -17.4(4) . . . . ? N3 Ni3 N6 C20 -119.6(4) . . . . ? N9 Ni3 N6 C20 75.2(4) . . . . ? N12 Ni3 N6 C20 151.8(5) . . . . ? Ni2 Ni3 N6 C20 158.1(4) . . . . ? O5 Ni3 N6 C16 163.4(3) . . . . ? N3 Ni3 N6 C16 61.2(3) . . . . ? N9 Ni3 N6 C16 -104.0(3) . . . . ? N12 Ni3 N6 C16 -27.4(8) . . . . ? Ni2 Ni3 N6 C16 -21.1(3) . . . . ? O1 Ni1 N7 C21 -20.4(4) . . . . ? N1 Ni1 N7 C21 158.5(5) . . . . ? N10 Ni1 N7 C21 -122.7(4) . . . . ? N4 Ni1 N7 C21 72.6(4) . . . . ? Ni2 Ni1 N7 C21 154.9(3) . . . . ? O1 Ni1 N7 C25 160.2(3) . . . . ? N1 Ni1 N7 C25 -20.9(7) . . . . ? N10 Ni1 N7 C25 57.8(3) . . . . ? N4 Ni1 N7 C25 -106.8(3) . . . . ? Ni2 Ni1 N7 C25 -24.5(3) . . . . ? O5 Ni3 N3 C10 -25.5(4) . . . . ? N9 Ni3 N3 C10 139.5(5) . . . . ? N6 Ni3 N3 C10 67.9(4) . . . . ? N12 Ni3 N3 C10 -126.5(4) . . . . ? Ni2 Ni3 N3 C10 151.2(4) . . . . ? O5 Ni3 N3 C6 160.7(3) . . . . ? N9 Ni3 N3 C6 -34.3(7) . . . . ? N6 Ni3 N3 C6 -105.9(3) . . . . ? N12 Ni3 N3 C6 59.8(3) . . . . ? Ni2 Ni3 N3 C6 -22.6(3) . . . . ? O5 Ni3 N9 C30 -24.9(4) . . . . ? N3 Ni3 N9 C30 169.7(5) . . . . ? N6 Ni3 N9 C30 -118.9(4) . . . . ? N12 Ni3 N9 C30 75.1(4) . . . . ? Ni2 Ni3 N9 C30 158.0(4) . . . . ? O5 Ni3 N9 C26 157.3(3) . . . . ? N3 Ni3 N9 C26 -8.1(7) . . . . ? N6 Ni3 N9 C26 63.3(3) . . . . ? N12 Ni3 N9 C26 -102.7(3) . . . . ? Ni2 Ni3 N9 C26 -19.7(3) . . . . ? C31 N10 C35 N11 -175.0(4) . . . . ? Ni1 N10 C35 N11 1.5(5) . . . . ? C31 N10 C35 C34 0.3(6) . . . . ? Ni1 N10 C35 C34 176.8(3) . . . . ? C36 N11 C35 N10 -156.2(4) . . . . ? Ni2 N11 C35 N10 28.7(5) . . . . ? C36 N11 C35 C34 28.7(7) . . . . ? Ni2 N11 C35 C34 -146.3(4) . . . . ? C11 N4 C15 N5 -173.7(4) . . . . ? Ni1 N4 C15 N5 3.2(5) . . . . ? C11 N4 C15 C14 1.3(7) . . . . ? Ni1 N4 C15 C14 178.1(4) . . . . ? C16 N5 C15 N4 -154.9(4) . . . . ? Ni2 N5 C15 N4 28.4(5) . . . . ? C16 N5 C15 C14 30.3(7) . . . . ? Ni2 N5 C15 C14 -146.4(4) . . . . ? C26 N9 C30 C29 -1.2(7) . . . . ? Ni3 N9 C30 C29 -179.0(4) . . . . ? C10 N3 C6 N2 -172.1(4) . . . . ? Ni3 N3 C6 N2 1.7(5) . . . . ? C10 N3 C6 C7 3.3(6) . . . . ? Ni3 N3 C6 C7 177.2(4) . . . . ? C5 N2 C6 N3 -156.8(4) . . . . ? Ni2 N2 C6 N3 29.6(5) . . . . ? C5 N2 C6 C7 28.0(7) . . . . ? Ni2 N2 C6 C7 -145.6(4) . . . . ? C20 N6 C16 N5 -176.4(4) . . . . ? Ni3 N6 C16 N5 2.8(5) . . . . ? C20 N6 C16 C17 -1.1(6) . . . . ? Ni3 N6 C16 C17 178.1(3) . . . . ? C15 N5 C16 N6 -150.5(4) . . . . ? Ni2 N5 C16 N6 26.2(5) . . . . ? C15 N5 C16 C17 34.4(6) . . . . ? Ni2 N5 C16 C17 -148.9(4) . . . . ? N10 C35 C34 C33 0.3(7) . . . . ? N11 C35 C34 C33 175.1(5) . . . . ? N6 C16 C17 C18 2.4(7) . . . . ? N5 C16 C17 C18 177.4(5) . . . . ? C25 N7 C21 C22 -1.6(7) . . . . ? Ni1 N7 C21 C22 179.0(4) . . . . ? C30 N9 C26 N8 -176.5(4) . . . . ? Ni3 N9 C26 N8 1.3(5) . . . . ? C30 N9 C26 C27 -1.2(6) . . . . ? Ni3 N9 C26 C27 176.6(3) . . . . ? C25 N8 C26 N9 -152.1(4) . . . . ? Ni2 N8 C26 N9 26.7(5) . . . . ? C25 N8 C26 C27 32.8(6) . . . . ? Ni2 N8 C26 C27 -148.3(4) . . . . ? C35 N10 C31 C32 -1.3(7) . . . . ? Ni1 N10 C31 C32 -177.8(4) . . . . ? C33 C32 C31 N10 1.7(7) . . . . ? C40 N12 C36 N11 -177.0(4) . . . . ? Ni3 N12 C36 N11 4.5(5) . . . . ? C40 N12 C36 C37 -1.1(6) . . . . ? Ni3 N12 C36 C37 -179.6(3) . . . . ? C35 N11 C36 N12 -151.6(4) . . . . ? Ni2 N11 C36 N12 23.4(5) . . . . ? C35 N11 C36 C37 32.6(7) . . . . ? Ni2 N11 C36 C37 -152.4(4) . . . . ? N12 C36 C37 C38 2.8(7) . . . . ? N11 C36 C37 C38 178.5(5) . . . . ? C21 N7 C25 N8 -172.6(4) . . . . ? Ni1 N7 C25 N8 6.9(5) . . . . ? C21 N7 C25 C24 3.2(6) . . . . ? Ni1 N7 C25 C24 -177.4(3) . . . . ? C26 N8 C25 N7 -157.1(4) . . . . ? Ni2 N8 C25 N7 24.0(5) . . . . ? C26 N8 C25 C24 27.3(6) . . . . ? Ni2 N8 C25 C24 -151.6(4) . . . . ? C23 C24 C25 N7 -3.0(7) . . . . ? C23 C24 C25 N8 172.4(4) . . . . ? C16 N6 C20 C19 -1.1(7) . . . . ? Ni3 N6 C20 C19 179.7(4) . . . . ? C29 C28 C27 C26 -1.9(8) . . . . ? N9 C26 C27 C28 2.8(7) . . . . ? N8 C26 C27 C28 177.6(5) . . . . ? C36 C37 C38 C39 -2.6(8) . . . . ? C40 C39 C38 C37 0.8(8) . . . . ? C1 N1 C5 N2 -170.6(4) . . . . ? Ni1 N1 C5 N2 14.3(5) . . . . ? C1 N1 C5 C4 4.8(7) . . . . ? Ni1 N1 C5 C4 -170.3(3) . . . . ? C6 N2 C5 N1 -155.6(4) . . . . ? Ni2 N2 C5 N1 17.9(5) . . . . ? C6 N2 C5 C4 29.3(7) . . . . ? Ni2 N2 C5 C4 -157.2(4) . . . . ? C3 C4 C5 N1 -3.1(7) . . . . ? C3 C4 C5 N2 171.8(5) . . . . ? C36 N12 C40 C39 -0.8(7) . . . . ? Ni3 N12 C40 C39 177.7(4) . . . . ? C38 C39 C40 N12 1.0(8) . . . . ? N3 C6 C7 C8 -0.7(8) . . . . ? N2 C6 C7 C8 174.3(5) . . . . ? C5 C4 C3 C2 -0.8(8) . . . . ? N4 C15 C14 C13 -0.4(8) . . . . ? N5 C15 C14 C13 174.1(5) . . . . ? O1 C41 C42 C43 -168.2(6) . . . . ? O2 C41 C42 C43 16.2(9) . . . . ? O1 C41 C42 C47 15.3(8) . . . . ? O2 C41 C42 C47 -160.3(6) . . . . ? C25 C24 C23 C22 1.0(8) . . . . ? N6 C20 C19 C18 2.0(9) . . . . ? C6 N3 C10 C9 -4.2(7) . . . . ? Ni3 N3 C10 C9 -178.1(4) . . . . ? C8 C9 C10 N3 2.3(9) . . . . ? C15 N4 C11 C12 -1.5(8) . . . . ? Ni1 N4 C11 C12 -178.3(5) . . . . ? Ni3 O5 C49 O6 2.6(9) . . . . ? Ni3 O5 C49 C50 -178.0(3) . . . . ? C55 C50 C49 O6 170.3(6) . . . . ? C51 C50 C49 O6 -9.0(9) . . . . ? C55 C50 C49 O5 -9.1(8) . . . . ? C51 C50 C49 O5 171.6(5) . . . . ? C46 C45 C44 C43 -1.3(15) . . . . ? N9 C30 C29 C28 2.0(8) . . . . ? C27 C28 C29 C30 -0.4(9) . . . . ? C15 C14 C13 C12 -0.4(9) . . . . ? C5 N1 C1 C2 -2.7(8) . . . . ? Ni1 N1 C1 C2 172.5(4) . . . . ? C24 C23 C22 C21 0.6(8) . . . . ? N7 C21 C22 C23 -0.4(8) . . . . ? N4 C11 C12 C13 0.7(9) . . . . ? C14 C13 C12 C11 0.2(10) . . . . ? C10 C9 C8 C7 0.5(9) . . . . ? C6 C7 C8 C9 -1.2(9) . . . . ? C20 C19 C18 C17 -0.6(9) . . . . ? C16 C17 C18 C19 -1.5(8) . . . . ? C35 C34 C33 C32 0.1(8) . . . . ? C31 C32 C33 C34 -1.1(8) . . . . ? N1 C1 C2 C3 -1.3(9) . . . . ? C4 C3 C2 C1 3.0(9) . . . . ? C45 C44 C43 C42 0.6(13) . . . . ? C45 C44 C43 C48 178.4(9) . . . . ? C47 C42 C43 C44 1.0(9) . . . . ? C41 C42 C43 C44 -175.4(6) . . . . ? C47 C42 C43 C48 -176.4(7) . . . . ? C41 C42 C43 C48 7.3(11) . . . . ? C43 C42 C47 C46 -2.1(10) . . . . ? C41 C42 C47 C46 174.9(6) . . . . ? C53 C52 C51 C50 -0.2(19) . . . . ? C53 C52 C51 C56 -179.8(15) . . . . ? C55 C50 C51 C52 0.4(10) . . . . ? C49 C50 C51 C52 179.8(7) . . . . ? C55 C50 C51 C56 180.0(8) . . . . ? C49 C50 C51 C56 -0.7(11) . . . . ? C51 C52 C53 C54 -1(3) . . . . ? C42 C47 C46 C45 1.5(11) . . . . ? C44 C45 C46 C47 0.3(13) . . . . ? C52 C53 C54 C55 2(2) . . . . ? C44 C43 C48 O4 -4.4(12) . . . . ? C42 C43 C48 O4 173.1(8) . . . . ? C44 C43 C48 O3 172.6(8) . . . . ? C42 C43 C48 O3 -9.9(13) . . . . ? C51 C50 C55 C54 0.8(11) . . . . ? C49 C50 C55 C54 -178.6(7) . . . . ? C53 C54 C55 C50 -2.1(14) . . . . ? C52 C51 C56 O8 0.4(13) . . . . ? C50 C51 C56 O8 -179.1(8) . . . . ? C52 C51 C56 O7 177.8(11) . . . . ? C50 C51 C56 O7 -1.7(16) . . . . ? Cl3 Cl2 C57 Cl1 -26(2) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.768 _refine_diff_density_min -0.617 _refine_diff_density_rms 0.077 data_comp-2 _database_code_depnum_ccdc_archive 'CCDC 775992' #TrackingRef '- data-cifs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H78 N24 Ni6 O11' _chemical_formula_weight 2096.08 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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2011(4) _cell_length_b 20.4224(7) _cell_length_c 21.3284(7) _cell_angle_alpha 87.517(1) _cell_angle_beta 88.430(1) _cell_angle_gamma 74.111(1) _cell_volume 4687.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 3704 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 20.87 _exptl_crystal_description block _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.485 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2156 _exptl_absorpt_coefficient_mu 1.254 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7875 _exptl_absorpt_correction_T_max 0.8743 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Bruker SMART area-detector diffractometer' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 50695 _diffrn_reflns_av_R_equivalents 0.0878 _diffrn_reflns_av_sigmaI/netI 0.0983 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 0.96 _diffrn_reflns_theta_max 25.10 _reflns_number_total 16426 _reflns_number_gt 9707 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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. ; _vrf_PLAT306_comp-2 ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W RESPONSE: The reliable coordinates for water H atoms in this complex could not be determined. ; _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^)+(0.0817P)^2^+2.9243P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16426 _refine_ls_number_parameters 1243 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1192 _refine_ls_R_factor_gt 0.0632 _refine_ls_wR_factor_ref 0.1880 _refine_ls_wR_factor_gt 0.1495 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean <0.001 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 N24 N 0.2143(5) 0.7871(2) 0.3887(2) 0.0407(13) Uani 1 1 d . . . C91 C -0.1110(6) 0.6505(3) 0.5447(3) 0.0462(17) Uani 1 1 d . . . C95 C -0.0936(7) 0.5890(4) 0.4495(4) 0.0536(19) Uani 1 1 d . . . H95 H -0.0690 0.5835 0.4076 0.064 Uiso 1 1 calc R . . C96 C -0.0907(7) 0.7047(4) 0.5850(3) 0.0502(18) Uani 1 1 d . . . C92 C -0.1633(7) 0.6017(4) 0.5747(4) 0.060(2) Uani 1 1 d . . . H92 H -0.1849 0.6052 0.6171 0.072 Uiso 1 1 calc R . . C93 C -0.1825(8) 0.5494(4) 0.5422(4) 0.074(3) Uani 1 1 d . . . H93 H -0.2194 0.5182 0.5620 0.089 Uiso 1 1 calc R . . C94 C -0.1471(8) 0.5430(4) 0.4799(5) 0.074(2) Uani 1 1 d . . . H94 H -0.1595 0.5070 0.4580 0.089 Uiso 1 1 calc R . . O7 O 0.0214(4) 0.6962(2) 0.6009(2) 0.0522(12) Uani 1 1 d . . . O8 O -0.1820(5) 0.7496(3) 0.6039(2) 0.0663(15) Uani 1 1 d . . . O1W O -0.3159(8) 0.8147(5) 0.4976(4) 0.159(4) Uani 1 1 d . . . O2W O 0.892(4) 0.549(2) 0.010(3) 0.19(2) Uani 0.20 1 d P . . O3W O -0.3696(19) 0.9543(8) 0.4712(10) 0.379(11) Uani 1 1 d . . . O2W' O 0.8234(13) 0.6656(9) 0.0138(7) 0.247(8) Uani 0.80 1 d P . . Ni4 Ni 0.39844(7) 0.78537(4) 0.17112(4) 0.0362(2) Uani 1 1 d . . . Ni5 Ni 0.26572(7) 0.75311(4) 0.25291(4) 0.0339(2) Uani 1 1 d . . . Ni6 Ni 0.13945(8) 0.72148(4) 0.33732(4) 0.0381(2) Uani 1 1 d . . . Ni3 Ni 0.36094(8) 0.78159(4) -0.16867(4) 0.0375(2) Uani 1 1 d . . . Ni1 Ni 0.10882(8) 0.72706(4) -0.33053(4) 0.0397(2) Uani 1 1 d . . . Ni2 Ni 0.23484(7) 0.75385(4) -0.24896(4) 0.0353(2) Uani 1 1 d . . . O3 O 0.4824(4) 0.8234(2) 0.0998(2) 0.0456(11) Uani 1 1 d . . . O5 O 0.0440(4) 0.6782(2) 0.3996(2) 0.0495(12) Uani 1 1 d . . . N2 N 0.2210(5) 0.6766(2) -0.1993(2) 0.0379(12) Uani 1 1 d . . . O1 O 0.4601(4) 0.8200(2) -0.1120(2) 0.0524(12) Uani 1 1 d . . . N8 N 0.2471(5) 0.8311(2) -0.2991(2) 0.0405(13) Uani 1 1 d . . . N20 N 0.1703(5) 0.8446(2) 0.2571(2) 0.0366(12) Uani 1 1 d . . . N4 N -0.0241(5) 0.7461(3) -0.2583(2) 0.0400(13) Uani 1 1 d . . . N15 N 0.2981(5) 0.6396(2) 0.3487(2) 0.0387(13) Uani 1 1 d . . . N11 N 0.3821(5) 0.7000(2) -0.2873(2) 0.0370(12) Uani 1 1 d . . . N16 N 0.2272(5) 0.8089(2) 0.1216(2) 0.0381(13) Uani 1 1 d . . . N5 N 0.0891(5) 0.8071(2) -0.2084(2) 0.0369(12) Uani 1 1 d . . . N13 N 0.4313(5) 0.6854(2) 0.1478(2) 0.0367(12) Uani 1 1 d . . . N14 N 0.3624(5) 0.6614(2) 0.2482(2) 0.0366(12) Uani 1 1 d . . . N23 N 0.3736(5) 0.7678(2) 0.3146(2) 0.0393(13) Uani 1 1 d . . . N1 N 0.1709(5) 0.6290(2) -0.2884(2) 0.0396(13) Uani 1 1 d . . . N17 N 0.1563(5) 0.7393(2) 0.1924(2) 0.0378(12) Uani 1 1 d . . . N9 N 0.4268(5) 0.8285(2) -0.2462(2) 0.0390(13) Uani 1 1 d . . . N19 N 0.3375(5) 0.8785(2) 0.2142(2) 0.0414(13) Uani 1 1 d . . . N22 N 0.5349(5) 0.7506(2) 0.2411(2) 0.0400(13) Uani 1 1 d . . . N6 N 0.2068(5) 0.8657(3) -0.1586(3) 0.0428(13) Uani 1 1 d . . . C90 C -0.0762(6) 0.6436(3) 0.4815(3) 0.0380(15) Uani 1 1 d . . . N10 N 0.2785(5) 0.7071(3) -0.3819(2) 0.0407(13) Uani 1 1 d . . . C64 C 0.1036(6) 0.6857(3) 0.2033(3) 0.0398(16) Uani 1 1 d . . . N21 N 0.0094(5) 0.8090(2) 0.3050(2) 0.0398(13) Uani 1 1 d . . . N18 N 0.0984(4) 0.6648(2) 0.2641(2) 0.0391(13) Uani 1 1 d . . . N12 N 0.4814(5) 0.6894(2) -0.1926(2) 0.0382(13) Uani 1 1 d . . . C43 C 0.6062(6) 0.8640(3) 0.0240(3) 0.0416(16) Uani 1 1 d . . . N3 N 0.2730(5) 0.7240(2) -0.1102(2) 0.0387(13) Uani 1 1 d . . . C63 C 0.1321(6) 0.7824(3) 0.1400(3) 0.0382(15) Uani 1 1 d . . . C5 C 0.2113(6) 0.6195(3) -0.2290(3) 0.0383(15) Uani 1 1 d . . . N7 N 0.0730(5) 0.8294(3) -0.3549(2) 0.0419(13) Uani 1 1 d . . . C42 C 0.5725(6) 0.8616(3) -0.0389(3) 0.0388(15) Uani 1 1 d . . . C83 C 0.4993(6) 0.7494(3) 0.3021(3) 0.0430(16) Uani 1 1 d . . . C89 C -0.0285(6) 0.6975(3) 0.4461(3) 0.0397(16) Uani 1 1 d . . . O6 O -0.0656(5) 0.7568(2) 0.4632(2) 0.0684(16) Uani 1 1 d . . . C36 C 0.4798(6) 0.6651(3) -0.2514(3) 0.0369(15) Uani 1 1 d . . . C35 C 0.3885(6) 0.6985(3) -0.3521(3) 0.0369(15) Uani 1 1 d . . . C73 C 0.2319(6) 0.8942(3) 0.2499(3) 0.0388(15) Uani 1 1 d . . . C15 C -0.0129(6) 0.7805(3) -0.2070(3) 0.0420(16) Uani 1 1 d . . . C53 C 0.4108(6) 0.6378(3) 0.1906(3) 0.0419(16) Uani 1 1 d . . . C74 C 0.0448(6) 0.8584(3) 0.2711(3) 0.0407(16) Uani 1 1 d . . . C25 C 0.1532(6) 0.8649(3) -0.3381(3) 0.0425(17) Uani 1 1 d . . . C66 C 0.0389(7) 0.5894(4) 0.1703(4) 0.063(2) Uani 1 1 d . . . H66 H 0.0163 0.5649 0.1391 0.075 Uiso 1 1 calc R . . C26 C 0.3626(6) 0.8449(3) -0.2998(3) 0.0408(16) Uani 1 1 d . . . C6 C 0.2140(6) 0.6806(3) -0.1348(3) 0.0385(15) Uani 1 1 d . . . C54 C 0.3834(6) 0.6209(3) 0.3017(3) 0.0397(16) Uani 1 1 d . . . C34 C 0.4970(6) 0.6949(3) -0.3867(3) 0.0464(17) Uani 1 1 d . . . H34 H 0.5705 0.6925 -0.3663 0.056 Uiso 1 1 calc R . . C7 C 0.1483(7) 0.6468(3) -0.0946(3) 0.0523(19) Uani 1 1 d . . . H7 H 0.1039 0.6194 -0.1113 0.063 Uiso 1 1 calc R . . C16 C 0.0913(6) 0.8624(3) -0.1750(3) 0.0401(16) Uani 1 1 d . . . C59 C 0.2086(7) 0.8534(3) 0.0722(3) 0.0497(18) Uani 1 1 d . . . H59 H 0.2718 0.8729 0.0600 0.060 Uiso 1 1 calc R . . C30 C 0.5442(7) 0.8331(3) -0.2469(3) 0.0486(18) Uani 1 1 d . . . H30 H 0.5887 0.8211 -0.2100 0.058 Uiso 1 1 calc R . . C13 C -0.1799(7) 0.7479(4) -0.1542(4) 0.062(2) Uani 1 1 d . . . H13 H -0.2326 0.7490 -0.1196 0.075 Uiso 1 1 calc R . . C14 C -0.0908(6) 0.7821(4) -0.1542(3) 0.0526(19) Uani 1 1 d . . . H14 H -0.0819 0.8061 -0.1194 0.063 Uiso 1 1 calc R . . C10 C 0.2691(7) 0.7302(4) -0.0479(3) 0.0524(19) Uani 1 1 d . . . H10 H 0.3074 0.7606 -0.0314 0.063 Uiso 1 1 calc R . . C41 C 0.5218(7) 0.8055(3) -0.0608(3) 0.0465(17) Uani 1 1 d . . . C29 C 0.6027(7) 0.8542(4) -0.2973(4) 0.060(2) Uani 1 1 d . . . H29 H 0.6845 0.8561 -0.2954 0.072 Uiso 1 1 calc R . . C40 C 0.5627(6) 0.6519(3) -0.1502(3) 0.0440(16) Uani 1 1 d . . . H40 H 0.5584 0.6670 -0.1095 0.053 Uiso 1 1 calc R . . C79 C 0.6547(6) 0.7243(3) 0.2258(4) 0.0517(18) Uani 1 1 d . . . H79 H 0.6778 0.7242 0.1835 0.062 Uiso 1 1 calc R . . C62 C 0.0177(6) 0.8010(3) 0.1091(3) 0.0513(18) Uani 1 1 d . . . H62 H -0.0475 0.7839 0.1235 0.062 Uiso 1 1 calc R . . C67 C 0.0424(7) 0.5664(4) 0.2322(4) 0.057(2) Uani 1 1 d . . . H67 H 0.0254 0.5252 0.2430 0.068 Uiso 1 1 calc R . . C72 C 0.1966(7) 0.9564(3) 0.2799(3) 0.055(2) Uani 1 1 d . . . H72 H 0.1236 0.9682 0.3036 0.067 Uiso 1 1 calc R . . C84 C 0.3239(7) 0.7984(3) 0.3687(3) 0.0444(17) Uani 1 1 d . . . C1 C 0.1624(6) 0.5745(3) -0.3205(3) 0.0465(17) Uani 1 1 d . . . H1 H 0.1369 0.5814 -0.3619 0.056 Uiso 1 1 calc R . . C32 C 0.3853(7) 0.7003(4) -0.4809(3) 0.059(2) Uani 1 1 d . . . H32 H 0.3829 0.6988 -0.5243 0.071 Uiso 1 1 calc R . . O2 O 0.5441(6) 0.7510(3) -0.0314(2) 0.0697(16) Uani 1 1 d . . . C68 C 0.0711(6) 0.6048(3) 0.2776(3) 0.0449(17) Uani 1 1 d . . . H68 H 0.0720 0.5892 0.3193 0.054 Uiso 1 1 calc R . . C47 C 0.5914(7) 0.9112(4) -0.0819(3) 0.0534(19) Uani 1 1 d . . . H47 H 0.5693 0.9103 -0.1235 0.064 Uiso 1 1 calc R . . C48 C 0.5894(8) 0.8131(4) 0.0756(3) 0.0548(19) Uani 1 1 d . . . C27 C 0.4151(7) 0.8686(3) -0.3540(3) 0.056(2) Uani 1 1 d . . . H27 H 0.3696 0.8812 -0.3905 0.067 Uiso 1 1 calc R . . C65 C 0.0695(7) 0.6494(4) 0.1552(3) 0.0519(18) Uani 1 1 d . . . H65 H 0.0676 0.6657 0.1137 0.062 Uiso 1 1 calc R . . C38 C 0.6536(6) 0.5708(3) -0.2255(4) 0.055(2) Uani 1 1 d . . . H38 H 0.7136 0.5318 -0.2374 0.066 Uiso 1 1 calc R . . C18 C -0.0019(7) 0.9687(3) -0.1287(3) 0.054(2) Uani 1 1 d . . . H18 H -0.0722 1.0029 -0.1179 0.065 Uiso 1 1 calc R . . C58 C 0.3162(7) 0.6034(3) 0.4035(3) 0.0508(18) Uani 1 1 d . . . H58 H 0.2576 0.6169 0.4355 0.061 Uiso 1 1 calc R . . C4 C 0.2440(6) 0.5536(3) -0.2010(3) 0.0500(18) Uani 1 1 d . . . H4 H 0.2747 0.5466 -0.1604 0.060 Uiso 1 1 calc R . . C33 C 0.4953(7) 0.6950(4) -0.4514(3) 0.056(2) Uani 1 1 d . . . H33 H 0.5679 0.6914 -0.4748 0.067 Uiso 1 1 calc R . . C82 C 0.5867(7) 0.7245(4) 0.3485(3) 0.0544(19) Uani 1 1 d . . . H82 H 0.5625 0.7254 0.3906 0.065 Uiso 1 1 calc R . . C22 C -0.0495(8) 0.9291(4) -0.4102(4) 0.068(2) Uani 1 1 d . . . H22 H -0.1182 0.9498 -0.4345 0.081 Uiso 1 1 calc R . . C57 C 0.4143(7) 0.5485(4) 0.4153(4) 0.062(2) Uani 1 1 d . . . H57 H 0.4214 0.5244 0.4536 0.074 Uiso 1 1 calc R . . C85 C 0.3735(7) 0.8425(4) 0.4005(3) 0.057(2) Uani 1 1 d . . . H85 H 0.4503 0.8484 0.3882 0.069 Uiso 1 1 calc R . . C69 C 0.4090(7) 0.9219(3) 0.2102(3) 0.0472(17) Uani 1 1 d . . . H69 H 0.4814 0.9102 0.1859 0.057 Uiso 1 1 calc R . . C37 C 0.5680(6) 0.6063(3) -0.2684(3) 0.0468(17) Uani 1 1 d . . . H37 H 0.5694 0.5908 -0.3089 0.056 Uiso 1 1 calc R . . C20 C 0.2145(7) 0.9213(3) -0.1298(3) 0.0481(18) Uani 1 1 d . . . H20 H 0.2930 0.9249 -0.1205 0.058 Uiso 1 1 calc R . . C24 C 0.1324(7) 0.9335(3) -0.3580(3) 0.057(2) Uani 1 1 d . . . H24 H 0.1870 0.9577 -0.3465 0.068 Uiso 1 1 calc R . . C19 C 0.1122(8) 0.9740(3) -0.1129(4) 0.060(2) Uani 1 1 d . . . H19 H 0.1211 1.0112 -0.0917 0.072 Uiso 1 1 calc R . . C21 C -0.0273(7) 0.8619(4) -0.3891(3) 0.056(2) Uani 1 1 d . . . H21 H -0.0837 0.8381 -0.3990 0.067 Uiso 1 1 calc R . . C52 C 0.4327(7) 0.5702(3) 0.1726(4) 0.058(2) Uani 1 1 d . . . H52 H 0.4173 0.5374 0.2008 0.069 Uiso 1 1 calc R . . C31 C 0.2796(7) 0.7079(3) -0.4453(3) 0.0504(18) Uani 1 1 d . . . H31 H 0.2048 0.7139 -0.4657 0.061 Uiso 1 1 calc R . . O4 O 0.6832(6) 0.7667(3) 0.0901(3) 0.101(2) Uani 1 1 d . . . C77 C -0.2041(7) 0.8730(4) 0.2954(4) 0.070(2) Uani 1 1 d . . . H77 H -0.2875 0.8760 0.3033 0.084 Uiso 1 1 calc R . . C76 C -0.1683(7) 0.9244(4) 0.2622(4) 0.066(2) Uani 1 1 d . . . H76 H -0.2277 0.9636 0.2487 0.080 Uiso 1 1 calc R . . C39 C 0.6513(7) 0.5927(4) -0.1642(4) 0.058(2) Uani 1 1 d . . . H39 H 0.7069 0.5685 -0.1343 0.070 Uiso 1 1 calc R . . C87 C 0.1982(8) 0.8670(4) 0.4686(4) 0.066(2) Uani 1 1 d . . . H87 H 0.1538 0.8900 0.5023 0.079 Uiso 1 1 calc R . . C81 C 0.7085(8) 0.6989(4) 0.3317(4) 0.065(2) Uani 1 1 d . . . H81 H 0.7674 0.6821 0.3625 0.078 Uiso 1 1 calc R . . C55 C 0.4876(7) 0.5659(3) 0.3117(3) 0.056(2) Uani 1 1 d . . . H55 H 0.5467 0.5537 0.2798 0.067 Uiso 1 1 calc R . . C60 C 0.0991(7) 0.8715(4) 0.0386(3) 0.059(2) Uani 1 1 d . . . H60 H 0.0907 0.9014 0.0038 0.071 Uiso 1 1 calc R . . C88 C 0.1527(7) 0.8227(3) 0.4370(3) 0.0523(19) Uani 1 1 d . . . H88 H 0.0760 0.8168 0.4494 0.063 Uiso 1 1 calc R . . C11 C -0.1125(7) 0.7124(4) -0.2564(3) 0.0540(19) Uani 1 1 d . . . H11 H -0.1207 0.6881 -0.2911 0.065 Uiso 1 1 calc R . . C61 C 0.0038(7) 0.8449(4) 0.0573(3) 0.057(2) Uani 1 1 d . . . H61 H -0.0699 0.8563 0.0352 0.068 Uiso 1 1 calc R . . C49 C 0.4726(7) 0.6664(4) 0.0903(3) 0.0546(19) Uani 1 1 d . . . H49 H 0.4851 0.6996 0.0616 0.065 Uiso 1 1 calc R . . C51 C 0.4769(8) 0.5527(4) 0.1136(4) 0.065(2) Uani 1 1 d . . . H51 H 0.4929 0.5076 0.1022 0.078 Uiso 1 1 calc R . . C8 C 0.1484(8) 0.6533(4) -0.0311(3) 0.063(2) Uani 1 1 d . . . H8 H 0.1058 0.6300 -0.0043 0.076 Uiso 1 1 calc R . . C75 C -0.0449(7) 0.9172(3) 0.2495(3) 0.0548(19) Uani 1 1 d . . . H75 H -0.0204 0.9512 0.2266 0.066 Uiso 1 1 calc R . . C50 C 0.4979(8) 0.6005(4) 0.0707(4) 0.066(2) Uani 1 1 d . . . H50 H 0.5277 0.5890 0.0304 0.079 Uiso 1 1 calc R . . C17 C -0.0152(7) 0.9147(3) -0.1599(3) 0.0485(18) Uani 1 1 d . . . H17 H -0.0934 0.9122 -0.1712 0.058 Uiso 1 1 calc R . . C46 C 0.6428(7) 0.9619(4) -0.0638(4) 0.063(2) Uani 1 1 d . . . H46 H 0.6573 0.9937 -0.0935 0.076 Uiso 1 1 calc R . . C45 C 0.6723(7) 0.9651(4) -0.0020(4) 0.062(2) Uani 1 1 d . . . H45 H 0.7047 0.9997 0.0106 0.074 Uiso 1 1 calc R . . C3 C 0.2307(6) 0.4998(3) -0.2335(4) 0.0532(19) Uani 1 1 d . . . H3 H 0.2490 0.4564 -0.2146 0.064 Uiso 1 1 calc R . . C86 C 0.3098(9) 0.8775(4) 0.4502(4) 0.072(2) Uani 1 1 d . . . H86 H 0.3419 0.9078 0.4711 0.086 Uiso 1 1 calc R . . C44 C 0.6532(7) 0.9165(4) 0.0411(4) 0.0552(19) Uani 1 1 d . . . H44 H 0.6726 0.9191 0.0829 0.066 Uiso 1 1 calc R . . C56 C 0.5042(7) 0.5294(4) 0.3678(4) 0.063(2) Uani 1 1 d . . . H56 H 0.5739 0.4928 0.3742 0.076 Uiso 1 1 calc R . . C12 C -0.1913(7) 0.7121(4) -0.2054(4) 0.063(2) Uani 1 1 d . . . H12 H -0.2508 0.6881 -0.2060 0.076 Uiso 1 1 calc R . . C70 C 0.3809(9) 0.9824(4) 0.2401(4) 0.071(2) Uani 1 1 d . . . H70 H 0.4337 1.0105 0.2378 0.085 Uiso 1 1 calc R . . C78 C -0.1131(7) 0.8177(4) 0.3163(3) 0.0545(19) Uani 1 1 d . . . H78 H -0.1369 0.7838 0.3398 0.065 Uiso 1 1 calc R . . C28 C 0.5354(8) 0.8725(4) -0.3513(4) 0.067(2) Uani 1 1 d . . . H28 H 0.5720 0.8877 -0.3867 0.080 Uiso 1 1 calc R . . C71 C 0.2706(8) 0.9996(4) 0.2739(4) 0.071(2) Uani 1 1 d . . . H71 H 0.2462 1.0414 0.2929 0.085 Uiso 1 1 calc R . . C23 C 0.0335(8) 0.9648(4) -0.3939(4) 0.066(2) Uani 1 1 d . . . H23 H 0.0214 1.0100 -0.4075 0.080 Uiso 1 1 calc R . . C2 C 0.1895(7) 0.5105(4) -0.2949(4) 0.057(2) Uani 1 1 d . . . H2 H 0.1808 0.4744 -0.3179 0.069 Uiso 1 1 calc R . . C9 C 0.2126(8) 0.6950(4) -0.0075(3) 0.062(2) Uani 1 1 d . . . H9 H 0.2172 0.6989 0.0356 0.075 Uiso 1 1 calc R . . C80 C 0.7452(7) 0.6975(4) 0.2690(4) 0.062(2) Uani 1 1 d . . . H80 H 0.8276 0.6793 0.2568 0.074 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 N24 0.045(3) 0.046(3) 0.034(3) -0.001(2) 0.005(3) -0.017(3) C91 0.033(4) 0.061(4) 0.049(4) -0.006(3) 0.000(3) -0.019(3) C95 0.059(5) 0.059(4) 0.049(5) -0.004(4) -0.004(4) -0.025(4) C96 0.049(5) 0.066(5) 0.036(4) -0.003(3) 0.005(4) -0.015(4) C92 0.052(5) 0.083(6) 0.050(5) 0.015(4) 0.007(4) -0.033(4) C93 0.082(7) 0.075(6) 0.080(7) 0.006(5) 0.012(5) -0.047(5) C94 0.081(6) 0.072(6) 0.083(7) -0.016(5) 0.000(5) -0.040(5) O7 0.042(3) 0.072(3) 0.045(3) -0.010(2) 0.000(2) -0.019(2) O8 0.048(3) 0.090(4) 0.058(3) -0.026(3) 0.006(3) -0.011(3) O1W 0.116(7) 0.198(9) 0.124(7) 0.010(6) -0.001(6) 0.023(6) O2W 0.13(4) 0.10(3) 0.27(6) -0.04(3) -0.02(4) 0.06(3) O3W 0.43(3) 0.207(15) 0.45(3) -0.044(17) 0.01(2) 0.009(16) O2W' 0.159(12) 0.37(2) 0.158(12) -0.030(13) 0.080(10) 0.012(13) Ni4 0.0390(5) 0.0395(4) 0.0306(5) -0.0009(3) 0.0024(4) -0.0118(4) Ni5 0.0358(5) 0.0361(4) 0.0304(4) -0.0007(3) 0.0008(4) -0.0109(3) Ni6 0.0407(5) 0.0406(4) 0.0332(5) -0.0002(4) 0.0037(4) -0.0122(4) Ni3 0.0406(5) 0.0397(4) 0.0343(5) -0.0039(4) 0.0015(4) -0.0143(4) Ni1 0.0369(5) 0.0494(5) 0.0336(5) -0.0052(4) 0.0016(4) -0.0130(4) Ni2 0.0350(5) 0.0389(4) 0.0325(5) -0.0037(3) 0.0040(4) -0.0111(3) O3 0.043(3) 0.053(3) 0.042(3) -0.005(2) 0.009(2) -0.016(2) O5 0.057(3) 0.052(3) 0.043(3) 0.001(2) 0.009(2) -0.023(2) N2 0.044(3) 0.041(3) 0.033(3) -0.003(2) 0.003(2) -0.019(2) O1 0.057(3) 0.055(3) 0.052(3) -0.002(2) -0.011(3) -0.025(2) N8 0.042(3) 0.045(3) 0.035(3) 0.003(2) -0.001(3) -0.013(3) N20 0.047(3) 0.035(3) 0.030(3) -0.005(2) 0.007(2) -0.013(2) N4 0.035(3) 0.052(3) 0.034(3) -0.005(3) 0.003(2) -0.013(3) N15 0.039(3) 0.038(3) 0.037(3) 0.006(2) 0.002(3) -0.010(2) N11 0.035(3) 0.048(3) 0.030(3) -0.005(2) 0.005(2) -0.014(2) N16 0.043(3) 0.041(3) 0.029(3) 0.000(2) 0.001(2) -0.010(2) N5 0.037(3) 0.041(3) 0.032(3) -0.006(2) 0.002(2) -0.009(2) N13 0.033(3) 0.044(3) 0.033(3) 0.000(2) 0.004(2) -0.011(2) N14 0.041(3) 0.034(3) 0.036(3) 0.000(2) 0.002(2) -0.012(2) N23 0.039(3) 0.048(3) 0.033(3) -0.001(2) -0.002(3) -0.016(2) N1 0.036(3) 0.046(3) 0.039(3) -0.011(3) 0.001(3) -0.014(2) N17 0.041(3) 0.040(3) 0.033(3) -0.002(2) 0.005(2) -0.014(2) N9 0.045(4) 0.040(3) 0.038(3) -0.001(2) 0.003(3) -0.022(2) N19 0.050(4) 0.042(3) 0.034(3) 0.000(2) 0.002(3) -0.018(3) N22 0.040(3) 0.047(3) 0.037(3) 0.002(2) 0.000(3) -0.018(3) N6 0.043(4) 0.043(3) 0.043(3) -0.004(3) 0.000(3) -0.012(3) C90 0.034(4) 0.050(4) 0.031(4) 0.002(3) -0.006(3) -0.013(3) N10 0.040(3) 0.050(3) 0.034(3) -0.005(2) 0.003(3) -0.015(2) C64 0.039(4) 0.041(3) 0.042(4) -0.005(3) -0.002(3) -0.013(3) N21 0.035(3) 0.045(3) 0.037(3) 0.000(2) 0.001(3) -0.006(2) N18 0.029(3) 0.045(3) 0.041(3) 0.000(2) 0.001(2) -0.008(2) N12 0.041(3) 0.039(3) 0.037(3) 0.002(2) 0.002(3) -0.017(2) C43 0.031(4) 0.064(4) 0.033(4) -0.007(3) 0.004(3) -0.017(3) N3 0.042(3) 0.046(3) 0.028(3) -0.004(2) 0.003(2) -0.012(2) C63 0.040(4) 0.041(3) 0.032(4) -0.009(3) 0.004(3) -0.007(3) C5 0.036(4) 0.038(3) 0.045(4) -0.008(3) 0.012(3) -0.015(3) N7 0.033(3) 0.057(3) 0.033(3) -0.009(3) 0.003(3) -0.008(3) C42 0.036(4) 0.046(4) 0.036(4) -0.002(3) 0.001(3) -0.015(3) C83 0.045(4) 0.050(4) 0.039(4) 0.001(3) -0.006(3) -0.022(3) C89 0.037(4) 0.050(4) 0.035(4) 0.006(3) -0.005(3) -0.018(3) O6 0.096(4) 0.053(3) 0.060(4) -0.007(3) 0.027(3) -0.029(3) C36 0.037(4) 0.039(3) 0.038(4) -0.002(3) 0.003(3) -0.017(3) C35 0.034(4) 0.040(3) 0.038(4) -0.009(3) 0.003(3) -0.012(3) C73 0.052(4) 0.037(3) 0.028(4) -0.001(3) -0.001(3) -0.012(3) C15 0.035(4) 0.048(4) 0.041(4) -0.004(3) 0.006(3) -0.008(3) C53 0.036(4) 0.042(4) 0.047(4) -0.004(3) -0.003(3) -0.009(3) C74 0.047(4) 0.046(4) 0.028(4) -0.005(3) 0.001(3) -0.010(3) C25 0.046(4) 0.047(4) 0.028(4) -0.003(3) 0.009(3) -0.002(3) C66 0.066(5) 0.083(6) 0.053(5) -0.022(4) 0.001(4) -0.042(4) C26 0.054(5) 0.031(3) 0.036(4) -0.001(3) 0.007(3) -0.011(3) C6 0.037(4) 0.042(3) 0.037(4) -0.002(3) 0.004(3) -0.012(3) C54 0.039(4) 0.037(3) 0.045(4) 0.004(3) 0.003(3) -0.015(3) C34 0.038(4) 0.061(4) 0.041(4) -0.008(3) 0.008(3) -0.015(3) C7 0.057(5) 0.059(4) 0.051(5) 0.000(4) 0.010(4) -0.032(4) C16 0.046(4) 0.038(3) 0.032(4) -0.002(3) 0.010(3) -0.005(3) C59 0.061(5) 0.050(4) 0.039(4) -0.004(3) 0.001(4) -0.016(3) C30 0.055(5) 0.050(4) 0.048(4) -0.011(3) 0.012(4) -0.026(3) C13 0.042(5) 0.085(6) 0.059(5) -0.007(4) 0.013(4) -0.016(4) C14 0.045(5) 0.062(4) 0.049(5) -0.011(4) 0.018(4) -0.011(4) C10 0.064(5) 0.062(4) 0.036(4) -0.012(3) 0.005(4) -0.025(4) C41 0.055(5) 0.045(4) 0.043(4) -0.007(3) 0.014(4) -0.021(3) C29 0.055(5) 0.066(5) 0.070(6) -0.001(4) 0.002(4) -0.033(4) C40 0.041(4) 0.050(4) 0.045(4) 0.002(3) 0.000(3) -0.020(3) C79 0.044(5) 0.057(4) 0.052(5) -0.003(4) 0.001(4) -0.012(3) C62 0.041(4) 0.060(4) 0.049(4) -0.010(4) -0.007(3) -0.005(3) C67 0.053(5) 0.049(4) 0.075(6) -0.018(4) 0.004(4) -0.022(4) C72 0.066(5) 0.044(4) 0.061(5) -0.015(3) 0.017(4) -0.022(4) C84 0.055(5) 0.044(4) 0.037(4) -0.002(3) -0.002(3) -0.018(3) C1 0.042(4) 0.056(4) 0.047(4) -0.012(3) 0.003(3) -0.020(3) C32 0.066(6) 0.081(5) 0.031(4) -0.005(4) 0.013(4) -0.026(4) O2 0.117(5) 0.058(3) 0.045(3) 0.003(3) -0.009(3) -0.042(3) C68 0.032(4) 0.053(4) 0.052(4) 0.001(3) 0.003(3) -0.018(3) C47 0.068(5) 0.068(5) 0.030(4) 0.000(3) -0.005(4) -0.030(4) C48 0.061(5) 0.063(5) 0.037(4) 0.004(3) -0.003(4) -0.012(4) C27 0.070(6) 0.054(4) 0.046(5) 0.009(3) 0.010(4) -0.025(4) C65 0.061(5) 0.066(5) 0.038(4) -0.012(4) 0.005(4) -0.033(4) C38 0.044(4) 0.037(4) 0.080(6) -0.002(4) 0.008(4) -0.007(3) C18 0.056(5) 0.050(4) 0.048(5) -0.006(3) 0.003(4) 0.001(4) C58 0.057(5) 0.060(4) 0.039(4) 0.005(3) 0.004(4) -0.023(4) C4 0.050(5) 0.048(4) 0.053(5) -0.006(3) 0.004(4) -0.015(3) C33 0.048(5) 0.073(5) 0.048(5) -0.006(4) 0.016(4) -0.020(4) C82 0.048(5) 0.075(5) 0.043(4) 0.012(4) -0.010(4) -0.021(4) C22 0.063(6) 0.062(5) 0.059(5) 0.004(4) -0.004(4) 0.013(4) C57 0.062(5) 0.070(5) 0.050(5) 0.020(4) -0.007(4) -0.015(4) C85 0.061(5) 0.073(5) 0.049(5) -0.016(4) 0.002(4) -0.036(4) C69 0.055(5) 0.053(4) 0.039(4) -0.003(3) 0.005(3) -0.025(4) C37 0.046(4) 0.042(4) 0.054(5) -0.009(3) 0.003(4) -0.013(3) C20 0.066(5) 0.042(4) 0.039(4) -0.004(3) -0.007(4) -0.018(3) C24 0.071(5) 0.040(4) 0.055(5) -0.007(3) 0.012(4) -0.010(4) C19 0.079(6) 0.039(4) 0.055(5) -0.010(3) -0.002(4) -0.002(4) C21 0.051(5) 0.062(5) 0.050(5) -0.004(4) -0.005(4) -0.004(4) C52 0.083(6) 0.042(4) 0.051(5) -0.007(3) 0.008(4) -0.020(4) C31 0.057(5) 0.062(4) 0.036(4) -0.001(3) -0.002(4) -0.021(4) O4 0.070(4) 0.127(5) 0.083(5) 0.054(4) 0.011(3) 0.003(4) C77 0.043(5) 0.078(6) 0.083(6) 0.001(5) 0.003(4) -0.009(4) C76 0.049(5) 0.060(5) 0.077(6) 0.014(4) 0.004(4) 0.003(4) C39 0.048(5) 0.054(4) 0.069(6) 0.011(4) -0.008(4) -0.010(4) C87 0.085(7) 0.070(5) 0.048(5) -0.022(4) 0.011(5) -0.028(5) C81 0.055(5) 0.078(5) 0.065(6) 0.011(4) -0.025(4) -0.023(4) C55 0.054(5) 0.055(4) 0.051(5) 0.009(4) 0.006(4) -0.004(4) C60 0.066(6) 0.060(5) 0.039(4) 0.003(3) -0.012(4) 0.003(4) C88 0.056(5) 0.059(4) 0.042(4) -0.013(4) 0.011(4) -0.017(4) C11 0.049(5) 0.069(5) 0.046(5) -0.010(4) 0.003(4) -0.020(4) C61 0.050(5) 0.066(5) 0.048(5) 0.002(4) -0.011(4) -0.005(4) C49 0.066(5) 0.057(4) 0.040(4) -0.003(3) 0.004(4) -0.015(4) C51 0.086(6) 0.049(4) 0.058(5) -0.020(4) 0.009(5) -0.014(4) C8 0.079(6) 0.080(5) 0.040(5) -0.001(4) 0.024(4) -0.038(5) C75 0.058(5) 0.049(4) 0.053(5) 0.003(3) -0.003(4) -0.008(4) C50 0.092(6) 0.059(5) 0.043(5) -0.017(4) 0.021(4) -0.012(4) C17 0.049(4) 0.052(4) 0.039(4) -0.004(3) 0.005(3) -0.005(3) C46 0.071(6) 0.065(5) 0.064(6) -0.001(4) -0.007(4) -0.036(4) C45 0.058(5) 0.081(5) 0.058(5) -0.015(4) 0.004(4) -0.037(4) C3 0.044(4) 0.038(4) 0.074(6) -0.004(4) 0.013(4) -0.007(3) C86 0.104(8) 0.067(5) 0.059(6) -0.027(4) 0.002(5) -0.044(5) C44 0.050(5) 0.081(5) 0.046(5) -0.011(4) -0.002(4) -0.035(4) C56 0.056(5) 0.059(5) 0.063(5) 0.016(4) -0.008(4) -0.001(4) C12 0.048(5) 0.077(5) 0.073(6) -0.003(5) 0.010(4) -0.031(4) C70 0.102(7) 0.064(5) 0.060(5) -0.014(4) 0.025(5) -0.046(5) C78 0.044(5) 0.062(5) 0.058(5) 0.010(4) 0.002(4) -0.018(4) C28 0.067(6) 0.072(5) 0.071(6) 0.004(4) 0.027(5) -0.040(4) C71 0.099(7) 0.050(4) 0.073(6) -0.017(4) 0.021(5) -0.037(5) C23 0.078(6) 0.046(4) 0.063(5) 0.007(4) 0.005(5) 0.003(4) C2 0.062(5) 0.047(4) 0.067(6) -0.018(4) 0.005(4) -0.019(4) C9 0.084(6) 0.075(5) 0.033(4) -0.005(4) 0.010(4) -0.031(5) C80 0.036(4) 0.079(5) 0.067(6) -0.002(4) -0.007(4) -0.009(4) _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. ; 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 N24 C88 1.350(8) . ? N24 C84 1.364(8) . ? N24 Ni6 2.119(5) . ? C91 C90 1.395(9) . ? C91 C92 1.411(9) . ? C91 C96 1.498(10) . ? C95 C94 1.376(10) . ? C95 C90 1.393(9) . ? C95 H95 0.9300 . ? C96 O8 1.243(8) . ? C96 O7 1.274(8) . ? C92 C93 1.367(11) . ? C92 H92 0.9300 . ? C93 C94 1.377(11) . ? C93 H93 0.9300 . ? C94 H94 0.9300 . ? O7 Ni1 1.998(5) 1_556 ? Ni4 O3 2.006(4) . ? Ni4 N13 2.053(5) . ? Ni4 N19 2.082(5) . ? Ni4 N22 2.123(5) . ? Ni4 N16 2.142(5) . ? Ni4 Ni5 2.4459(11) . ? Ni5 N17 1.886(5) . ? Ni5 N20 1.886(5) . ? Ni5 N14 1.896(5) . ? Ni5 N23 1.897(5) . ? Ni5 Ni6 2.4327(11) . ? Ni6 O5 2.006(4) . ? Ni6 N21 2.077(5) . ? Ni6 N15 2.091(5) . ? Ni6 N18 2.117(5) . ? Ni3 O1 1.986(5) . ? Ni3 N12 2.069(5) . ? Ni3 N3 2.086(5) . ? Ni3 N6 2.089(5) . ? Ni3 N9 2.093(5) . ? Ni3 Ni2 2.4297(11) . ? Ni1 O7 1.998(5) 1_554 ? Ni1 N7 2.063(5) . ? Ni1 N4 2.086(5) . ? Ni1 N1 2.101(5) . ? Ni1 N10 2.116(5) . ? Ni1 Ni2 2.4410(12) . ? Ni2 N11 1.900(5) . ? Ni2 N8 1.902(5) . ? Ni2 N2 1.902(5) . ? Ni2 N5 1.904(5) . ? O3 C48 1.259(8) . ? O5 C89 1.271(7) . ? N2 C6 1.379(8) . ? N2 C5 1.381(7) . ? O1 C41 1.288(8) . ? N8 C25 1.369(8) . ? N8 C26 1.397(8) . ? N20 C73 1.373(8) . ? N20 C74 1.383(8) . ? N4 C11 1.351(8) . ? N4 C15 1.354(8) . ? N15 C58 1.347(8) . ? N15 C54 1.357(8) . ? N11 C36 1.365(8) . ? N11 C35 1.383(8) . ? N16 C59 1.341(8) . ? N16 C63 1.364(8) . ? N5 C16 1.368(8) . ? N5 C15 1.392(8) . ? N13 C49 1.334(8) . ? N13 C53 1.368(8) . ? N14 C54 1.368(8) . ? N14 C53 1.381(8) . ? N23 C84 1.368(8) . ? N23 C83 1.376(8) . ? N1 C5 1.345(8) . ? N1 C1 1.359(8) . ? N17 C63 1.377(8) . ? N17 C64 1.388(8) . ? N9 C30 1.343(8) . ? N9 C26 1.346(8) . ? N19 C69 1.347(8) . ? N19 C73 1.359(8) . ? N22 C79 1.340(8) . ? N22 C83 1.350(8) . ? N6 C20 1.339(8) . ? N6 C16 1.370(8) . ? C90 C89 1.514(9) . ? N10 C31 1.353(8) . ? N10 C35 1.367(8) . ? C64 N18 1.351(8) . ? C64 C65 1.410(9) . ? N21 C78 1.350(8) . ? N21 C74 1.356(8) . ? N18 C68 1.359(8) . ? N12 C40 1.356(8) . ? N12 C36 1.371(8) . ? C43 C44 1.383(9) . ? C43 C42 1.409(9) . ? C43 C48 1.524(9) . ? N3 C10 1.338(8) . ? N3 C6 1.370(8) . ? C63 C62 1.407(9) . ? C5 C4 1.406(9) . ? N7 C21 1.352(8) . ? N7 C25 1.364(8) . ? C42 C47 1.392(9) . ? C42 C41 1.507(9) . ? C83 C82 1.390(9) . ? C89 O6 1.236(7) . ? C36 C37 1.385(8) . ? C35 C34 1.391(8) . ? C73 C72 1.400(8) . ? C15 C14 1.401(9) . ? C53 C52 1.402(9) . ? C74 C75 1.407(9) . ? C25 C24 1.404(9) . ? C66 C67 1.380(10) . ? C66 C65 1.383(10) . ? C66 H66 0.9300 . ? C26 C27 1.410(9) . ? C6 C7 1.395(8) . ? C54 C55 1.394(9) . ? C34 C33 1.381(9) . ? C34 H34 0.9300 . ? C7 C8 1.368(10) . ? C7 H7 0.9300 . ? C16 C17 1.405(8) . ? C59 C60 1.391(10) . ? C59 H59 0.9300 . ? C30 C29 1.360(9) . ? C30 H30 0.9300 . ? C13 C14 1.365(10) . ? C13 C12 1.368(11) . ? C13 H13 0.9300 . ? C14 H14 0.9300 . ? C10 C9 1.351(9) . ? C10 H10 0.9300 . ? C41 O2 1.219(8) . ? C29 C28 1.375(11) . ? C29 H29 0.9300 . ? C40 C39 1.375(9) . ? C40 H40 0.9300 . ? C79 C80 1.371(10) . ? C79 H79 0.9300 . ? C62 C61 1.377(10) . ? C62 H62 0.9300 . ? C67 C68 1.370(9) . ? C67 H67 0.9300 . ? C72 C71 1.366(10) . ? C72 H72 0.9300 . ? C84 C85 1.390(9) . ? C1 C2 1.352(9) . ? C1 H1 0.9300 . ? C32 C31 1.363(9) . ? C32 C33 1.375(10) . ? C32 H32 0.9300 . ? C68 H68 0.9300 . ? C47 C46 1.387(10) . ? C47 H47 0.9300 . ? C48 O4 1.243(9) . ? C27 C28 1.375(10) . ? C27 H27 0.9300 . ? C65 H65 0.9300 . ? C38 C37 1.375(10) . ? C38 C39 1.399(10) . ? C38 H38 0.9300 . ? C18 C17 1.356(9) . ? C18 C19 1.364(10) . ? C18 H18 0.9300 . ? C58 C57 1.357(9) . ? C58 H58 0.9300 . ? C4 C3 1.369(9) . ? C4 H4 0.9300 . ? C33 H33 0.9300 . ? C82 C81 1.365(10) . ? C82 H82 0.9300 . ? C22 C21 1.383(10) . ? C22 C23 1.389(11) . ? C22 H22 0.9300 . ? C57 C56 1.398(10) . ? C57 H57 0.9300 . ? C85 C86 1.374(10) . ? C85 H85 0.9300 . ? C69 C70 1.369(9) . ? C69 H69 0.9300 . ? C37 H37 0.9300 . ? C20 C19 1.392(9) . ? C20 H20 0.9300 . ? C24 C23 1.355(10) . ? C24 H24 0.9300 . ? C19 H19 0.9300 . ? C21 H21 0.9300 . ? C52 C51 1.366(10) . ? C52 H52 0.9300 . ? C31 H31 0.9300 . ? C77 C78 1.366(10) . ? C77 C76 1.384(10) . ? C77 H77 0.9300 . ? C76 C75 1.371(10) . ? C76 H76 0.9300 . ? C39 H39 0.9300 . ? C87 C88 1.362(10) . ? C87 C86 1.368(11) . ? C87 H87 0.9300 . ? C81 C80 1.387(11) . ? C81 H81 0.9300 . ? C55 C56 1.371(10) . ? C55 H55 0.9300 . ? C60 C61 1.367(10) . ? C60 H60 0.9300 . ? C88 H88 0.9300 . ? C11 C12 1.381(10) . ? C11 H11 0.9300 . ? C61 H61 0.9300 . ? C49 C50 1.377(9) . ? C49 H49 0.9300 . ? C51 C50 1.371(10) . ? C51 H51 0.9300 . ? C8 C9 1.373(10) . ? C8 H8 0.9300 . ? C75 H75 0.9300 . ? C50 H50 0.9300 . ? C17 H17 0.9300 . ? C46 C45 1.377(10) . ? C46 H46 0.9300 . ? C45 C44 1.379(10) . ? C45 H45 0.9300 . ? C3 C2 1.388(10) . ? C3 H3 0.9300 . ? C86 H86 0.9300 . ? C44 H44 0.9300 . ? C56 H56 0.9300 . ? C12 H12 0.9300 . ? C70 C71 1.379(11) . ? C70 H70 0.9300 . ? C78 H78 0.9300 . ? C28 H28 0.9300 . ? C71 H71 0.9300 . ? C23 H23 0.9300 . ? C2 H2 0.9300 . ? C9 H9 0.9300 . ? C80 H80 0.9300 . ? 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 C88 N24 C84 118.5(6) . . ? C88 N24 Ni6 122.5(5) . . ? C84 N24 Ni6 118.7(4) . . ? C90 C91 C92 118.9(7) . . ? C90 C91 C96 124.6(6) . . ? C92 C91 C96 116.5(7) . . ? C94 C95 C90 120.0(7) . . ? C94 C95 H95 120.0 . . ? C90 C95 H95 120.0 . . ? O8 C96 O7 125.9(7) . . ? O8 C96 C91 119.2(7) . . ? O7 C96 C91 114.6(6) . . ? C93 C92 C91 120.7(7) . . ? C93 C92 H92 119.6 . . ? C91 C92 H92 119.6 . . ? C92 C93 C94 119.7(8) . . ? C92 C93 H93 120.1 . . ? C94 C93 H93 120.1 . . ? C95 C94 C93 121.1(8) . . ? C95 C94 H94 119.5 . . ? C93 C94 H94 119.5 . . ? C96 O7 Ni1 136.4(5) . 1_556 ? O3 Ni4 N13 101.75(18) . . ? O3 Ni4 N19 93.57(19) . . ? N13 Ni4 N19 164.6(2) . . ? O3 Ni4 N22 106.01(19) . . ? N13 Ni4 N22 87.1(2) . . ? N19 Ni4 N22 89.9(2) . . ? O3 Ni4 N16 91.59(19) . . ? N13 Ni4 N16 89.27(19) . . ? N19 Ni4 N16 89.1(2) . . ? N22 Ni4 N16 162.4(2) . . ? O3 Ni4 Ni5 170.71(13) . . ? N13 Ni4 Ni5 83.26(14) . . ? N19 Ni4 Ni5 81.40(15) . . ? N22 Ni4 Ni5 81.90(14) . . ? N16 Ni4 Ni5 80.58(14) . . ? N17 Ni5 N20 89.2(2) . . ? N17 Ni5 N14 90.8(2) . . ? N20 Ni5 N14 179.5(2) . . ? N17 Ni5 N23 179.1(2) . . ? N20 Ni5 N23 90.2(2) . . ? N14 Ni5 N23 89.8(2) . . ? N17 Ni5 Ni6 90.99(15) . . ? N20 Ni5 Ni6 89.78(15) . . ? N14 Ni5 Ni6 90.68(15) . . ? N23 Ni5 Ni6 88.39(16) . . ? N17 Ni5 Ni4 91.24(15) . . ? N20 Ni5 Ni4 90.38(15) . . ? N14 Ni5 Ni4 89.17(15) . . ? N23 Ni5 Ni4 89.37(16) . . ? Ni6 Ni5 Ni4 177.76(5) . . ? O5 Ni6 N21 104.1(2) . . ? O5 Ni6 N15 91.22(19) . . ? N21 Ni6 N15 164.3(2) . . ? O5 Ni6 N18 91.20(19) . . ? N21 Ni6 N18 91.3(2) . . ? N15 Ni6 N18 84.70(19) . . ? O5 Ni6 N24 106.22(19) . . ? N21 Ni6 N24 86.4(2) . . ? N15 Ni6 N24 92.9(2) . . ? N18 Ni6 N24 162.5(2) . . ? O5 Ni6 Ni5 169.20(13) . . ? N21 Ni6 Ni5 82.53(15) . . ? N15 Ni6 Ni5 81.82(14) . . ? N18 Ni6 Ni5 80.00(14) . . ? N24 Ni6 Ni5 82.49(14) . . ? O1 Ni3 N12 103.6(2) . . ? O1 Ni3 N3 105.3(2) . . ? N12 Ni3 N3 85.95(19) . . ? O1 Ni3 N6 91.6(2) . . ? N12 Ni3 N6 164.8(2) . . ? N3 Ni3 N6 89.3(2) . . ? O1 Ni3 N9 90.2(2) . . ? N12 Ni3 N9 89.28(19) . . ? N3 Ni3 N9 164.5(2) . . ? N6 Ni3 N9 91.6(2) . . ? O1 Ni3 Ni2 169.63(14) . . ? N12 Ni3 Ni2 82.42(15) . . ? N3 Ni3 Ni2 83.39(15) . . ? N6 Ni3 Ni2 82.73(16) . . ? N9 Ni3 Ni2 81.39(15) . . ? O7 Ni1 N7 100.4(2) 1_554 . ? O7 Ni1 N4 103.0(2) 1_554 . ? N7 Ni1 N4 92.0(2) . . ? O7 Ni1 N1 93.6(2) 1_554 . ? N7 Ni1 N1 166.0(2) . . ? N4 Ni1 N1 85.6(2) . . ? O7 Ni1 N10 92.9(2) 1_554 . ? N7 Ni1 N10 90.2(2) . . ? N4 Ni1 N10 163.3(2) . . ? N1 Ni1 N10 88.2(2) . . ? O7 Ni1 Ni2 173.66(14) 1_554 . ? N7 Ni1 Ni2 84.03(16) . . ? N4 Ni1 Ni2 81.27(15) . . ? N1 Ni1 Ni2 81.94(15) . . ? N10 Ni1 Ni2 82.51(15) . . ? N11 Ni2 N8 90.3(2) . . ? N11 Ni2 N2 89.9(2) . . ? N8 Ni2 N2 179.4(2) . . ? N11 Ni2 N5 178.5(2) . . ? N8 Ni2 N5 90.6(2) . . ? N2 Ni2 N5 89.2(2) . . ? N11 Ni2 Ni3 88.98(16) . . ? N8 Ni2 Ni3 90.72(17) . . ? N2 Ni2 Ni3 89.88(16) . . ? N5 Ni2 Ni3 89.79(16) . . ? N11 Ni2 Ni1 90.89(16) . . ? N8 Ni2 Ni1 88.56(17) . . ? N2 Ni2 Ni1 90.84(16) . . ? N5 Ni2 Ni1 90.35(16) . . ? Ni3 Ni2 Ni1 179.27(5) . . ? C48 O3 Ni4 138.2(4) . . ? C89 O5 Ni6 136.4(4) . . ? C6 N2 C5 122.1(5) . . ? C6 N2 Ni2 118.9(4) . . ? C5 N2 Ni2 118.9(4) . . ? C41 O1 Ni3 141.1(4) . . ? C25 N8 C26 122.7(5) . . ? C25 N8 Ni2 121.1(5) . . ? C26 N8 Ni2 115.7(4) . . ? C73 N20 C74 123.3(5) . . ? C73 N20 Ni5 117.5(4) . . ? C74 N20 Ni5 119.0(4) . . ? C11 N4 C15 117.3(6) . . ? C11 N4 Ni1 118.8(4) . . ? C15 N4 Ni1 122.7(4) . . ? C58 N15 C54 118.4(5) . . ? C58 N15 Ni6 119.7(4) . . ? C54 N15 Ni6 121.9(4) . . ? C36 N11 C35 121.2(5) . . ? C36 N11 Ni2 120.4(4) . . ? C35 N11 Ni2 118.4(4) . . ? C59 N16 C63 117.7(6) . . ? C59 N16 Ni4 120.2(5) . . ? C63 N16 Ni4 122.1(4) . . ? C16 N5 C15 122.1(5) . . ? C16 N5 Ni2 121.3(4) . . ? C15 N5 Ni2 115.9(4) . . ? C49 N13 C53 119.2(6) . . ? C49 N13 Ni4 120.2(4) . . ? C53 N13 Ni4 120.6(4) . . ? C54 N14 C53 122.0(5) . . ? C54 N14 Ni5 119.3(4) . . ? C53 N14 Ni5 118.7(4) . . ? C84 N23 C83 122.3(6) . . ? C84 N23 Ni5 119.1(4) . . ? C83 N23 Ni5 118.6(4) . . ? C5 N1 C1 119.3(6) . . ? C5 N1 Ni1 121.4(4) . . ? C1 N1 Ni1 119.1(4) . . ? C63 N17 C64 123.2(6) . . ? C63 N17 Ni5 119.1(4) . . ? C64 N17 Ni5 117.7(4) . . ? C30 N9 C26 117.8(6) . . ? C30 N9 Ni3 119.4(5) . . ? C26 N9 Ni3 122.0(4) . . ? C69 N19 C73 119.4(5) . . ? C69 N19 Ni4 119.1(4) . . ? C73 N19 Ni4 121.4(4) . . ? C79 N22 C83 119.0(6) . . ? C79 N22 Ni4 121.2(5) . . ? C83 N22 Ni4 119.6(4) . . ? C20 N6 C16 117.5(6) . . ? C20 N6 Ni3 121.6(5) . . ? C16 N6 Ni3 120.5(4) . . ? C95 C90 C91 119.6(6) . . ? C95 C90 C89 119.6(6) . . ? C91 C90 C89 120.7(6) . . ? C31 N10 C35 118.3(6) . . ? C31 N10 Ni1 120.6(5) . . ? C35 N10 Ni1 120.8(4) . . ? N18 C64 N17 115.3(6) . . ? N18 C64 C65 120.6(6) . . ? N17 C64 C65 123.7(6) . . ? C78 N21 C74 118.2(5) . . ? C78 N21 Ni6 120.8(4) . . ? C74 N21 Ni6 121.0(4) . . ? C64 N18 C68 118.8(6) . . ? C64 N18 Ni6 121.2(4) . . ? C68 N18 Ni6 119.9(4) . . ? C40 N12 C36 119.0(5) . . ? C40 N12 Ni3 120.4(4) . . ? C36 N12 Ni3 120.6(4) . . ? C44 C43 C42 119.0(6) . . ? C44 C43 C48 117.4(6) . . ? C42 C43 C48 123.6(6) . . ? C10 N3 C6 118.4(6) . . ? C10 N3 Ni3 120.9(5) . . ? C6 N3 Ni3 120.7(4) . . ? N16 C63 N17 114.3(6) . . ? N16 C63 C62 121.7(6) . . ? N17 C63 C62 123.9(6) . . ? N1 C5 N2 116.7(5) . . ? N1 C5 C4 119.7(6) . . ? N2 C5 C4 123.5(6) . . ? C21 N7 C25 118.8(6) . . ? C21 N7 Ni1 121.3(5) . . ? C25 N7 Ni1 119.9(4) . . ? C47 C42 C43 118.5(6) . . ? C47 C42 C41 119.7(6) . . ? C43 C42 C41 121.7(6) . . ? N22 C83 N23 116.7(6) . . ? N22 C83 C82 120.5(6) . . ? N23 C83 C82 122.6(6) . . ? O6 C89 O5 125.0(6) . . ? O6 C89 C90 118.1(6) . . ? O5 C89 C90 116.9(6) . . ? N11 C36 N12 114.8(5) . . ? N11 C36 C37 125.2(6) . . ? N12 C36 C37 119.8(6) . . ? N10 C35 N11 116.2(5) . . ? N10 C35 C34 120.3(6) . . ? N11 C35 C34 123.3(6) . . ? N19 C73 N20 116.2(5) . . ? N19 C73 C72 119.5(6) . . ? N20 C73 C72 124.1(6) . . ? N4 C15 N5 114.7(5) . . ? N4 C15 C14 121.5(6) . . ? N5 C15 C14 123.4(6) . . ? N13 C53 N14 116.3(5) . . ? N13 C53 C52 118.9(6) . . ? N14 C53 C52 124.6(6) . . ? N21 C74 N20 115.6(5) . . ? N21 C74 C75 120.1(6) . . ? N20 C74 C75 124.2(6) . . ? N7 C25 N8 116.3(6) . . ? N7 C25 C24 119.7(6) . . ? N8 C25 C24 123.9(7) . . ? C67 C66 C65 119.2(7) . . ? C67 C66 H66 120.4 . . ? C65 C66 H66 120.4 . . ? N9 C26 N8 115.6(6) . . ? N9 C26 C27 121.1(7) . . ? N8 C26 C27 123.0(6) . . ? N3 C6 N2 115.7(5) . . ? N3 C6 C7 119.1(6) . . ? N2 C6 C7 125.2(6) . . ? N15 C54 N14 115.6(5) . . ? N15 C54 C55 119.6(6) . . ? N14 C54 C55 124.7(6) . . ? C33 C34 C35 119.8(7) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C8 C7 C6 120.9(7) . . ? C8 C7 H7 119.6 . . ? C6 C7 H7 119.6 . . ? N5 C16 N6 115.3(5) . . ? N5 C16 C17 123.8(7) . . ? N6 C16 C17 120.8(6) . . ? N16 C59 C60 123.0(7) . . ? N16 C59 H59 118.5 . . ? C60 C59 H59 118.5 . . ? N9 C30 C29 124.9(7) . . ? N9 C30 H30 117.6 . . ? C29 C30 H30 117.6 . . ? C14 C13 C12 119.7(7) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C13 C14 C15 119.5(7) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? N3 C10 C9 123.8(7) . . ? N3 C10 H10 118.1 . . ? C9 C10 H10 118.1 . . ? O2 C41 O1 125.6(7) . . ? O2 C41 C42 119.8(7) . . ? O1 C41 C42 114.5(6) . . ? C30 C29 C28 117.0(7) . . ? C30 C29 H29 121.5 . . ? C28 C29 H29 121.5 . . ? N12 C40 C39 123.5(7) . . ? N12 C40 H40 118.2 . . ? C39 C40 H40 118.2 . . ? N22 C79 C80 123.5(7) . . ? N22 C79 H79 118.3 . . ? C80 C79 H79 118.3 . . ? C61 C62 C63 118.8(7) . . ? C61 C62 H62 120.6 . . ? C63 C62 H62 120.6 . . ? C68 C67 C66 119.4(7) . . ? C68 C67 H67 120.3 . . ? C66 C67 H67 120.3 . . ? C71 C72 C73 119.4(7) . . ? C71 C72 H72 120.3 . . ? C73 C72 H72 120.3 . . ? N24 C84 N23 115.7(6) . . ? N24 C84 C85 120.0(6) . . ? N23 C84 C85 124.2(7) . . ? C2 C1 N1 123.0(7) . . ? C2 C1 H1 118.5 . . ? N1 C1 H1 118.5 . . ? C31 C32 C33 118.9(7) . . ? C31 C32 H32 120.5 . . ? C33 C32 H32 120.5 . . ? N18 C68 C67 122.5(7) . . ? N18 C68 H68 118.8 . . ? C67 C68 H68 118.8 . . ? C46 C47 C42 121.2(7) . . ? C46 C47 H47 119.4 . . ? C42 C47 H47 119.4 . . ? O4 C48 O3 127.0(7) . . ? O4 C48 C43 116.6(7) . . ? O3 C48 C43 116.4(6) . . ? C28 C27 C26 118.1(7) . . ? C28 C27 H27 121.0 . . ? C26 C27 H27 121.0 . . ? C66 C65 C64 119.3(7) . . ? C66 C65 H65 120.3 . . ? C64 C65 H65 120.3 . . ? C37 C38 C39 120.6(6) . . ? C37 C38 H38 119.7 . . ? C39 C38 H38 119.7 . . ? C17 C18 C19 121.6(7) . . ? C17 C18 H18 119.2 . . ? C19 C18 H18 119.2 . . ? N15 C58 C57 124.4(7) . . ? N15 C58 H58 117.8 . . ? C57 C58 H58 117.8 . . ? C3 C4 C5 119.9(7) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C32 C33 C34 119.3(7) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? C81 C82 C83 119.3(7) . . ? C81 C82 H82 120.3 . . ? C83 C82 H82 120.3 . . ? C21 C22 C23 118.1(7) . . ? C21 C22 H22 120.9 . . ? C23 C22 H22 120.9 . . ? C58 C57 C56 117.8(7) . . ? C58 C57 H57 121.1 . . ? C56 C57 H57 121.1 . . ? C86 C85 C84 120.3(7) . . ? C86 C85 H85 119.8 . . ? C84 C85 H85 119.8 . . ? N19 C69 C70 123.4(7) . . ? N19 C69 H69 118.3 . . ? C70 C69 H69 118.3 . . ? C38 C37 C36 120.1(7) . . ? C38 C37 H37 120.0 . . ? C36 C37 H37 120.0 . . ? N6 C20 C19 124.0(7) . . ? N6 C20 H20 118.0 . . ? C19 C20 H20 118.0 . . ? C23 C24 C25 120.8(8) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C18 C19 C20 117.0(7) . . ? C18 C19 H19 121.5 . . ? C20 C19 H19 121.5 . . ? N7 C21 C22 122.9(8) . . ? N7 C21 H21 118.6 . . ? C22 C21 H21 118.6 . . ? C51 C52 C53 119.9(7) . . ? C51 C52 H52 120.0 . . ? C53 C52 H52 120.0 . . ? N10 C31 C32 123.1(7) . . ? N10 C31 H31 118.4 . . ? C32 C31 H31 118.4 . . ? C78 C77 C76 117.8(7) . . ? C78 C77 H77 121.1 . . ? C76 C77 H77 121.1 . . ? C75 C76 C77 119.6(7) . . ? C75 C76 H76 120.2 . . ? C77 C76 H76 120.2 . . ? C40 C39 C38 116.8(7) . . ? C40 C39 H39 121.6 . . ? C38 C39 H39 121.6 . . ? C88 C87 C86 119.4(7) . . ? C88 C87 H87 120.3 . . ? C86 C87 H87 120.3 . . ? C82 C81 C80 120.6(7) . . ? C82 C81 H81 119.7 . . ? C80 C81 H81 119.7 . . ? C56 C55 C54 121.1(7) . . ? C56 C55 H55 119.4 . . ? C54 C55 H55 119.4 . . ? C61 C60 C59 119.2(7) . . ? C61 C60 H60 120.4 . . ? C59 C60 H60 120.4 . . ? N24 C88 C87 122.8(7) . . ? N24 C88 H88 118.6 . . ? C87 C88 H88 118.6 . . ? N4 C11 C12 123.4(7) . . ? N4 C11 H11 118.3 . . ? C12 C11 H11 118.3 . . ? C60 C61 C62 119.6(7) . . ? C60 C61 H61 120.2 . . ? C62 C61 H61 120.2 . . ? N13 C49 C50 124.0(7) . . ? N13 C49 H49 118.0 . . ? C50 C49 H49 118.0 . . ? C52 C51 C50 121.1(7) . . ? C52 C51 H51 119.5 . . ? C50 C51 H51 119.5 . . ? C7 C8 C9 118.6(7) . . ? C7 C8 H8 120.7 . . ? C9 C8 H8 120.7 . . ? C76 C75 C74 120.1(7) . . ? C76 C75 H75 120.0 . . ? C74 C75 H75 120.0 . . ? C51 C50 C49 116.8(7) . . ? C51 C50 H50 121.6 . . ? C49 C50 H50 121.6 . . ? C18 C17 C16 118.9(7) . . ? C18 C17 H17 120.5 . . ? C16 C17 H17 120.5 . . ? C45 C46 C47 120.0(7) . . ? C45 C46 H46 120.0 . . ? C47 C46 H46 120.0 . . ? C46 C45 C44 119.3(7) . . ? C46 C45 H45 120.3 . . ? C44 C45 H45 120.3 . . ? C4 C3 C2 119.6(7) . . ? C4 C3 H3 120.2 . . ? C2 C3 H3 120.2 . . ? C87 C86 C85 119.0(7) . . ? C87 C86 H86 120.5 . . ? C85 C86 H86 120.5 . . ? C45 C44 C43 121.9(7) . . ? C45 C44 H44 119.0 . . ? C43 C44 H44 119.0 . . ? C55 C56 C57 118.6(7) . . ? C55 C56 H56 120.7 . . ? C57 C56 H56 120.7 . . ? C13 C12 C11 118.6(7) . . ? C13 C12 H12 120.7 . . ? C11 C12 H12 120.7 . . ? C69 C70 C71 116.9(7) . . ? C69 C70 H70 121.5 . . ? C71 C70 H70 121.5 . . ? N21 C78 C77 124.2(7) . . ? N21 C78 H78 117.9 . . ? C77 C78 H78 117.9 . . ? C29 C28 C27 121.1(7) . . ? C29 C28 H28 119.5 . . ? C27 C28 H28 119.5 . . ? C72 C71 C70 121.3(7) . . ? C72 C71 H71 119.4 . . ? C70 C71 H71 119.4 . . ? C24 C23 C22 119.7(7) . . ? C24 C23 H23 120.2 . . ? C22 C23 H23 120.2 . . ? C1 C2 C3 118.5(7) . . ? C1 C2 H2 120.8 . . ? C3 C2 H2 120.8 . . ? C10 C9 C8 119.0(7) . . ? C10 C9 H9 120.5 . . ? C8 C9 H9 120.5 . . ? C79 C80 C81 117.1(7) . . ? C79 C80 H80 121.4 . . ? C81 C80 H80 121.4 . . ? 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 C90 C91 C96 O8 112.2(8) . . . . ? C92 C91 C96 O8 -71.2(9) . . . . ? C90 C91 C96 O7 -73.7(9) . . . . ? C92 C91 C96 O7 102.9(7) . . . . ? C90 C91 C92 C93 -1.6(11) . . . . ? C96 C91 C92 C93 -178.4(7) . . . . ? C91 C92 C93 C94 2.0(13) . . . . ? C90 C95 C94 C93 -1.0(13) . . . . ? C92 C93 C94 C95 -0.7(14) . . . . ? O8 C96 O7 Ni1 16.1(12) . . . 1_556 ? C91 C96 O7 Ni1 -157.7(5) . . . 1_556 ? N13 Ni4 Ni5 N17 -66.4(2) . . . . ? N19 Ni4 Ni5 N17 114.5(2) . . . . ? N22 Ni4 Ni5 N17 -154.4(2) . . . . ? N16 Ni4 Ni5 N17 24.0(2) . . . . ? N13 Ni4 Ni5 N20 -155.6(2) . . . . ? N19 Ni4 Ni5 N20 25.3(2) . . . . ? N22 Ni4 Ni5 N20 116.4(2) . . . . ? N16 Ni4 Ni5 N20 -65.2(2) . . . . ? N13 Ni4 Ni5 N14 24.4(2) . . . . ? N19 Ni4 Ni5 N14 -154.7(2) . . . . ? N22 Ni4 Ni5 N14 -63.6(2) . . . . ? N16 Ni4 Ni5 N14 114.8(2) . . . . ? N13 Ni4 Ni5 N23 114.2(2) . . . . ? N19 Ni4 Ni5 N23 -64.9(2) . . . . ? N22 Ni4 Ni5 N23 26.2(2) . . . . ? N16 Ni4 Ni5 N23 -155.4(2) . . . . ? C88 N24 Ni6 O5 -36.1(5) . . . . ? C84 N24 Ni6 O5 149.9(4) . . . . ? C88 N24 Ni6 N21 67.5(5) . . . . ? C84 N24 Ni6 N21 -106.4(5) . . . . ? C88 N24 Ni6 N15 -128.2(5) . . . . ? C84 N24 Ni6 N15 57.8(5) . . . . ? C88 N24 Ni6 N18 150.3(6) . . . . ? C84 N24 Ni6 N18 -23.6(9) . . . . ? C88 N24 Ni6 Ni5 150.5(5) . . . . ? C84 N24 Ni6 Ni5 -23.5(4) . . . . ? N17 Ni5 Ni6 O5 63.7(8) . . . . ? N20 Ni5 Ni6 O5 152.9(8) . . . . ? N14 Ni5 Ni6 O5 -27.2(8) . . . . ? N23 Ni5 Ni6 O5 -116.9(8) . . . . ? N17 Ni5 Ni6 N21 -64.7(2) . . . . ? N20 Ni5 Ni6 N21 24.5(2) . . . . ? N14 Ni5 Ni6 N21 -155.6(2) . . . . ? N23 Ni5 Ni6 N21 114.7(2) . . . . ? N17 Ni5 Ni6 N15 114.0(2) . . . . ? N20 Ni5 Ni6 N15 -156.8(2) . . . . ? N14 Ni5 Ni6 N15 23.1(2) . . . . ? N23 Ni5 Ni6 N15 -66.7(2) . . . . ? N17 Ni5 Ni6 N18 27.9(2) . . . . ? N20 Ni5 Ni6 N18 117.1(2) . . . . ? N14 Ni5 Ni6 N18 -62.9(2) . . . . ? N23 Ni5 Ni6 N18 -152.7(2) . . . . ? N17 Ni5 Ni6 N24 -152.0(2) . . . . ? N20 Ni5 Ni6 N24 -62.8(2) . . . . ? N14 Ni5 Ni6 N24 117.1(2) . . . . ? N23 Ni5 Ni6 N24 27.3(2) . . . . ? O1 Ni3 Ni2 N11 100.3(8) . . . . ? N12 Ni3 Ni2 N11 -25.9(2) . . . . ? N3 Ni3 Ni2 N11 -112.7(2) . . . . ? N6 Ni3 Ni2 N11 157.2(2) . . . . ? N9 Ni3 Ni2 N11 64.5(2) . . . . ? O1 Ni3 Ni2 N8 10.0(8) . . . . ? N12 Ni3 Ni2 N8 -116.2(2) . . . . ? N3 Ni3 Ni2 N8 157.0(2) . . . . ? N6 Ni3 Ni2 N8 67.0(2) . . . . ? N9 Ni3 Ni2 N8 -25.8(2) . . . . ? O1 Ni3 Ni2 N2 -169.8(8) . . . . ? N12 Ni3 Ni2 N2 64.0(2) . . . . ? N3 Ni3 Ni2 N2 -22.7(2) . . . . ? N6 Ni3 Ni2 N2 -112.8(2) . . . . ? N9 Ni3 Ni2 N2 154.5(2) . . . . ? O1 Ni3 Ni2 N5 -80.6(8) . . . . ? N12 Ni3 Ni2 N5 153.2(2) . . . . ? N3 Ni3 Ni2 N5 66.4(2) . . . . ? N6 Ni3 Ni2 N5 -23.6(2) . . . . ? N9 Ni3 Ni2 N5 -116.4(2) . . . . ? N7 Ni1 Ni2 N11 -113.3(2) . . . . ? N4 Ni1 Ni2 N11 153.8(2) . . . . ? N1 Ni1 Ni2 N11 67.0(2) . . . . ? N10 Ni1 Ni2 N11 -22.3(2) . . . . ? N7 Ni1 Ni2 N8 -23.0(2) . . . . ? N4 Ni1 Ni2 N8 -115.9(2) . . . . ? N1 Ni1 Ni2 N8 157.3(2) . . . . ? N10 Ni1 Ni2 N8 68.0(2) . . . . ? N7 Ni1 Ni2 N2 156.8(2) . . . . ? N4 Ni1 Ni2 N2 63.8(2) . . . . ? N1 Ni1 Ni2 N2 -22.9(2) . . . . ? N10 Ni1 Ni2 N2 -112.2(2) . . . . ? N7 Ni1 Ni2 N5 67.6(2) . . . . ? N4 Ni1 Ni2 N5 -25.4(2) . . . . ? N1 Ni1 Ni2 N5 -112.1(2) . . . . ? N10 Ni1 Ni2 N5 158.6(2) . . . . ? N13 Ni4 O3 C48 -59.4(7) . . . . ? N19 Ni4 O3 C48 121.8(7) . . . . ? N22 Ni4 O3 C48 31.0(7) . . . . ? N16 Ni4 O3 C48 -149.0(7) . . . . ? N21 Ni6 O5 C89 -49.3(6) . . . . ? N15 Ni6 O5 C89 134.4(6) . . . . ? N18 Ni6 O5 C89 -140.9(6) . . . . ? N24 Ni6 O5 C89 41.0(6) . . . . ? Ni5 Ni6 O5 C89 -176.0(5) . . . . ? N11 Ni2 N2 C6 124.2(5) . . . . ? N5 Ni2 N2 C6 -54.6(5) . . . . ? Ni3 Ni2 N2 C6 35.2(5) . . . . ? Ni1 Ni2 N2 C6 -144.9(4) . . . . ? N11 Ni2 N2 C5 -59.4(5) . . . . ? N5 Ni2 N2 C5 121.8(5) . . . . ? Ni3 Ni2 N2 C5 -148.4(4) . . . . ? Ni1 Ni2 N2 C5 31.5(4) . . . . ? N12 Ni3 O1 C41 -56.3(7) . . . . ? N3 Ni3 O1 C41 33.2(7) . . . . ? N6 Ni3 O1 C41 122.9(7) . . . . ? N9 Ni3 O1 C41 -145.6(7) . . . . ? Ni2 Ni3 O1 C41 179.2(6) . . . . ? N11 Ni2 N8 C25 121.9(5) . . . . ? N5 Ni2 N8 C25 -59.3(5) . . . . ? Ni3 Ni2 N8 C25 -149.1(5) . . . . ? Ni1 Ni2 N8 C25 31.1(5) . . . . ? N11 Ni2 N8 C26 -49.9(5) . . . . ? N5 Ni2 N8 C26 128.9(5) . . . . ? Ni3 Ni2 N8 C26 39.1(4) . . . . ? Ni1 Ni2 N8 C26 -140.8(4) . . . . ? N17 Ni5 N20 C73 -128.0(4) . . . . ? N23 Ni5 N20 C73 52.6(4) . . . . ? Ni6 Ni5 N20 C73 141.0(4) . . . . ? Ni4 Ni5 N20 C73 -36.8(4) . . . . ? N17 Ni5 N20 C74 56.0(5) . . . . ? N23 Ni5 N20 C74 -123.4(5) . . . . ? Ni6 Ni5 N20 C74 -35.0(4) . . . . ? Ni4 Ni5 N20 C74 147.2(4) . . . . ? O7 Ni1 N4 C11 26.0(5) 1_554 . . . ? N7 Ni1 N4 C11 127.2(5) . . . . ? N1 Ni1 N4 C11 -66.7(5) . . . . ? N10 Ni1 N4 C11 -135.3(7) . . . . ? Ni2 Ni1 N4 C11 -149.2(5) . . . . ? O7 Ni1 N4 C15 -166.9(5) 1_554 . . . ? N7 Ni1 N4 C15 -65.7(5) . . . . ? N1 Ni1 N4 C15 100.4(5) . . . . ? N10 Ni1 N4 C15 31.8(10) . . . . ? Ni2 Ni1 N4 C15 17.9(5) . . . . ? O5 Ni6 N15 C58 -28.0(5) . . . . ? N21 Ni6 N15 C58 165.2(7) . . . . ? N18 Ni6 N15 C58 -119.1(5) . . . . ? N24 Ni6 N15 C58 78.3(5) . . . . ? Ni5 Ni6 N15 C58 160.3(5) . . . . ? O5 Ni6 N15 C54 150.9(5) . . . . ? N21 Ni6 N15 C54 -16.0(11) . . . . ? N18 Ni6 N15 C54 59.8(5) . . . . ? N24 Ni6 N15 C54 -102.8(5) . . . . ? Ni5 Ni6 N15 C54 -20.8(5) . . . . ? N8 Ni2 N11 C36 125.0(5) . . . . ? N2 Ni2 N11 C36 -55.6(5) . . . . ? Ni3 Ni2 N11 C36 34.3(4) . . . . ? Ni1 Ni2 N11 C36 -146.4(4) . . . . ? N8 Ni2 N11 C35 -53.5(5) . . . . ? N2 Ni2 N11 C35 125.9(5) . . . . ? Ni3 Ni2 N11 C35 -144.2(4) . . . . ? Ni1 Ni2 N11 C35 35.0(4) . . . . ? O3 Ni4 N16 C59 -17.1(5) . . . . ? N13 Ni4 N16 C59 -118.8(5) . . . . ? N19 Ni4 N16 C59 76.4(5) . . . . ? N22 Ni4 N16 C59 163.2(6) . . . . ? Ni5 Ni4 N16 C59 157.9(5) . . . . ? O3 Ni4 N16 C63 165.8(4) . . . . ? N13 Ni4 N16 C63 64.1(5) . . . . ? N19 Ni4 N16 C63 -100.6(5) . . . . ? N22 Ni4 N16 C63 -13.9(9) . . . . ? Ni5 Ni4 N16 C63 -19.2(4) . . . . ? N8 Ni2 N5 C16 -60.7(5) . . . . ? N2 Ni2 N5 C16 119.9(5) . . . . ? Ni3 Ni2 N5 C16 30.1(4) . . . . ? Ni1 Ni2 N5 C16 -149.2(4) . . . . ? N8 Ni2 N5 C15 128.6(5) . . . . ? N2 Ni2 N5 C15 -50.8(5) . . . . ? Ni3 Ni2 N5 C15 -140.6(4) . . . . ? Ni1 Ni2 N5 C15 40.1(4) . . . . ? O3 Ni4 N13 C49 -13.4(5) . . . . ? N19 Ni4 N13 C49 162.0(7) . . . . ? N22 Ni4 N13 C49 -119.2(5) . . . . ? N16 Ni4 N13 C49 78.0(5) . . . . ? Ni5 Ni4 N13 C49 158.6(5) . . . . ? O3 Ni4 N13 C53 166.9(5) . . . . ? N19 Ni4 N13 C53 -17.7(11) . . . . ? N22 Ni4 N13 C53 61.1(5) . . . . ? N16 Ni4 N13 C53 -101.7(5) . . . . ? Ni5 Ni4 N13 C53 -21.1(4) . . . . ? N17 Ni5 N14 C54 -124.2(5) . . . . ? N23 Ni5 N14 C54 55.1(5) . . . . ? Ni6 Ni5 N14 C54 -33.2(5) . . . . ? Ni4 Ni5 N14 C54 144.5(5) . . . . ? N17 Ni5 N14 C53 56.5(5) . . . . ? N23 Ni5 N14 C53 -124.1(5) . . . . ? Ni6 Ni5 N14 C53 147.5(5) . . . . ? Ni4 Ni5 N14 C53 -34.7(5) . . . . ? N20 Ni5 N23 C84 49.4(5) . . . . ? N14 Ni5 N23 C84 -131.0(5) . . . . ? Ni6 Ni5 N23 C84 -40.3(4) . . . . ? Ni4 Ni5 N23 C84 139.8(4) . . . . ? N20 Ni5 N23 C83 -128.1(5) . . . . ? N14 Ni5 N23 C83 51.4(5) . . . . ? Ni6 Ni5 N23 C83 142.1(4) . . . . ? Ni4 Ni5 N23 C83 -37.8(4) . . . . ? O7 Ni1 N1 C5 -162.8(5) 1_554 . . . ? N7 Ni1 N1 C5 20.6(11) . . . . ? N4 Ni1 N1 C5 -60.0(5) . . . . ? N10 Ni1 N1 C5 104.4(5) . . . . ? Ni2 Ni1 N1 C5 21.8(5) . . . . ? O7 Ni1 N1 C1 12.9(5) 1_554 . . . ? N7 Ni1 N1 C1 -163.7(7) . . . . ? N4 Ni1 N1 C1 115.7(5) . . . . ? N10 Ni1 N1 C1 -79.8(5) . . . . ? Ni2 Ni1 N1 C1 -162.5(5) . . . . ? N20 Ni5 N17 C63 53.0(4) . . . . ? N14 Ni5 N17 C63 -126.5(4) . . . . ? Ni6 Ni5 N17 C63 142.8(4) . . . . ? Ni4 Ni5 N17 C63 -37.3(4) . . . . ? N20 Ni5 N17 C64 -126.7(4) . . . . ? N14 Ni5 N17 C64 53.7(4) . . . . ? Ni6 Ni5 N17 C64 -37.0(4) . . . . ? Ni4 Ni5 N17 C64 142.9(4) . . . . ? O1 Ni3 N9 C30 36.0(5) . . . . ? N12 Ni3 N9 C30 -67.6(5) . . . . ? N3 Ni3 N9 C30 -139.5(7) . . . . ? N6 Ni3 N9 C30 127.6(5) . . . . ? Ni2 Ni3 N9 C30 -150.0(5) . . . . ? O1 Ni3 N9 C26 -154.5(5) . . . . ? N12 Ni3 N9 C26 101.9(5) . . . . ? N3 Ni3 N9 C26 29.9(10) . . . . ? N6 Ni3 N9 C26 -63.0(5) . . . . ? Ni2 Ni3 N9 C26 19.4(4) . . . . ? O3 Ni4 N19 C69 -33.9(5) . . . . ? N13 Ni4 N19 C69 150.5(7) . . . . ? N22 Ni4 N19 C69 72.1(5) . . . . ? N16 Ni4 N19 C69 -125.5(5) . . . . ? Ni5 Ni4 N19 C69 153.9(5) . . . . ? O3 Ni4 N19 C73 150.9(5) . . . . ? N13 Ni4 N19 C73 -24.6(11) . . . . ? N22 Ni4 N19 C73 -103.1(5) . . . . ? N16 Ni4 N19 C73 59.4(5) . . . . ? Ni5 Ni4 N19 C73 -21.2(4) . . . . ? O3 Ni4 N22 C79 -33.8(5) . . . . ? N13 Ni4 N22 C79 67.6(5) . . . . ? N19 Ni4 N22 C79 -127.5(5) . . . . ? N16 Ni4 N22 C79 145.9(6) . . . . ? Ni5 Ni4 N22 C79 151.2(5) . . . . ? O3 Ni4 N22 C83 152.0(4) . . . . ? N13 Ni4 N22 C83 -106.6(5) . . . . ? N19 Ni4 N22 C83 58.3(5) . . . . ? N16 Ni4 N22 C83 -28.3(9) . . . . ? Ni5 Ni4 N22 C83 -23.0(4) . . . . ? O1 Ni3 N6 C20 9.3(5) . . . . ? N12 Ni3 N6 C20 -173.9(7) . . . . ? N3 Ni3 N6 C20 114.6(5) . . . . ? N9 Ni3 N6 C20 -80.9(5) . . . . ? Ni2 Ni3 N6 C20 -162.0(5) . . . . ? O1 Ni3 N6 C16 -163.1(5) . . . . ? N12 Ni3 N6 C16 13.7(11) . . . . ? N3 Ni3 N6 C16 -57.8(5) . . . . ? N9 Ni3 N6 C16 106.7(5) . . . . ? Ni2 Ni3 N6 C16 25.6(4) . . . . ? C94 C95 C90 C91 1.3(11) . . . . ? C94 C95 C90 C89 -174.3(7) . . . . ? C92 C91 C90 C95 0.0(10) . . . . ? C96 C91 C90 C95 176.5(6) . . . . ? C92 C91 C90 C89 175.5(6) . . . . ? C96 C91 C90 C89 -7.9(10) . . . . ? O7 Ni1 N10 C31 25.8(5) 1_554 . . . ? N7 Ni1 N10 C31 -74.6(5) . . . . ? N4 Ni1 N10 C31 -172.4(6) . . . . ? N1 Ni1 N10 C31 119.3(5) . . . . ? Ni2 Ni1 N10 C31 -158.6(5) . . . . ? O7 Ni1 N10 C35 -159.4(5) 1_554 . . . ? N7 Ni1 N10 C35 100.2(5) . . . . ? N4 Ni1 N10 C35 2.4(10) . . . . ? N1 Ni1 N10 C35 -65.9(5) . . . . ? Ni2 Ni1 N10 C35 16.2(4) . . . . ? C63 N17 C64 N18 -156.5(5) . . . . ? Ni5 N17 C64 N18 23.2(7) . . . . ? C63 N17 C64 C65 30.3(9) . . . . ? Ni5 N17 C64 C65 -150.0(5) . . . . ? O5 Ni6 N21 C78 -13.9(6) . . . . ? N15 Ni6 N21 C78 152.5(7) . . . . ? N18 Ni6 N21 C78 77.6(5) . . . . ? N24 Ni6 N21 C78 -119.7(5) . . . . ? Ni5 Ni6 N21 C78 157.4(5) . . . . ? O5 Ni6 N21 C74 167.2(5) . . . . ? N15 Ni6 N21 C74 -26.4(11) . . . . ? N18 Ni6 N21 C74 -101.3(5) . . . . ? N24 Ni6 N21 C74 61.3(5) . . . . ? Ni5 Ni6 N21 C74 -21.5(4) . . . . ? N17 C64 N18 C68 -167.2(5) . . . . ? C65 C64 N18 C68 6.1(9) . . . . ? N17 C64 N18 Ni6 10.1(7) . . . . ? C65 C64 N18 Ni6 -176.5(5) . . . . ? O5 Ni6 N18 C64 158.4(5) . . . . ? N21 Ni6 N18 C64 54.3(5) . . . . ? N15 Ni6 N18 C64 -110.5(5) . . . . ? N24 Ni6 N18 C64 -27.8(9) . . . . ? Ni5 Ni6 N18 C64 -27.9(4) . . . . ? O5 Ni6 N18 C68 -24.3(5) . . . . ? N21 Ni6 N18 C68 -128.4(5) . . . . ? N15 Ni6 N18 C68 66.8(5) . . . . ? N24 Ni6 N18 C68 149.5(6) . . . . ? Ni5 Ni6 N18 C68 149.4(4) . . . . ? O1 Ni3 N12 C40 35.6(5) . . . . ? N3 Ni3 N12 C40 -69.2(5) . . . . ? N6 Ni3 N12 C40 -141.1(7) . . . . ? N9 Ni3 N12 C40 125.5(5) . . . . ? Ni2 Ni3 N12 C40 -153.0(5) . . . . ? O1 Ni3 N12 C36 -144.9(4) . . . . ? N3 Ni3 N12 C36 110.3(5) . . . . ? N6 Ni3 N12 C36 38.4(10) . . . . ? N9 Ni3 N12 C36 -54.9(5) . . . . ? Ni2 Ni3 N12 C36 26.5(4) . . . . ? O1 Ni3 N3 C10 13.8(5) . . . . ? N12 Ni3 N3 C10 116.8(5) . . . . ? N6 Ni3 N3 C10 -77.6(5) . . . . ? N9 Ni3 N3 C10 -170.8(7) . . . . ? Ni2 Ni3 N3 C10 -160.3(5) . . . . ? O1 Ni3 N3 C6 -168.5(4) . . . . ? N12 Ni3 N3 C6 -65.5(5) . . . . ? N6 Ni3 N3 C6 100.1(5) . . . . ? N9 Ni3 N3 C6 6.9(10) . . . . ? Ni2 Ni3 N3 C6 17.3(4) . . . . ? C59 N16 C63 N17 -177.6(5) . . . . ? Ni4 N16 C63 N17 -0.4(7) . . . . ? C59 N16 C63 C62 -0.6(9) . . . . ? Ni4 N16 C63 C62 176.6(4) . . . . ? C64 N17 C63 N16 -150.7(6) . . . . ? Ni5 N17 C63 N16 29.6(7) . . . . ? C64 N17 C63 C62 32.4(9) . . . . ? Ni5 N17 C63 C62 -147.4(5) . . . . ? C1 N1 C5 N2 178.4(5) . . . . ? Ni1 N1 C5 N2 -5.9(8) . . . . ? C1 N1 C5 C4 -0.1(9) . . . . ? Ni1 N1 C5 C4 175.7(4) . . . . ? C6 N2 C5 N1 154.6(6) . . . . ? Ni2 N2 C5 N1 -21.7(7) . . . . ? C6 N2 C5 C4 -27.0(9) . . . . ? Ni2 N2 C5 C4 156.7(5) . . . . ? O7 Ni1 N7 C21 25.1(5) 1_554 . . . ? N4 Ni1 N7 C21 -78.5(5) . . . . ? N1 Ni1 N7 C21 -158.3(7) . . . . ? N10 Ni1 N7 C21 118.1(5) . . . . ? Ni2 Ni1 N7 C21 -159.5(5) . . . . ? O7 Ni1 N7 C25 -152.9(4) 1_554 . . . ? N4 Ni1 N7 C25 103.5(5) . . . . ? N1 Ni1 N7 C25 23.7(11) . . . . ? N10 Ni1 N7 C25 -59.9(5) . . . . ? Ni2 Ni1 N7 C25 22.5(4) . . . . ? C44 C43 C42 C47 1.9(10) . . . . ? C48 C43 C42 C47 179.6(6) . . . . ? C44 C43 C42 C41 179.4(6) . . . . ? C48 C43 C42 C41 -2.9(10) . . . . ? C79 N22 C83 N23 -170.8(6) . . . . ? Ni4 N22 C83 N23 3.5(7) . . . . ? C79 N22 C83 C82 3.4(10) . . . . ? Ni4 N22 C83 C82 177.7(5) . . . . ? C84 N23 C83 N22 -149.4(6) . . . . ? Ni5 N23 C83 N22 28.1(7) . . . . ? C84 N23 C83 C82 36.5(9) . . . . ? Ni5 N23 C83 C82 -146.0(6) . . . . ? Ni6 O5 C89 O6 4.5(11) . . . . ? Ni6 O5 C89 C90 -177.9(4) . . . . ? C95 C90 C89 O6 146.7(7) . . . . ? C91 C90 C89 O6 -28.9(9) . . . . ? C95 C90 C89 O5 -31.0(9) . . . . ? C91 C90 C89 O5 153.4(6) . . . . ? C35 N11 C36 N12 156.9(5) . . . . ? Ni2 N11 C36 N12 -21.6(7) . . . . ? C35 N11 C36 C37 -27.8(9) . . . . ? Ni2 N11 C36 C37 153.6(5) . . . . ? C40 N12 C36 N11 169.5(5) . . . . ? Ni3 N12 C36 N11 -10.1(7) . . . . ? C40 N12 C36 C37 -6.0(9) . . . . ? Ni3 N12 C36 C37 174.4(5) . . . . ? C31 N10 C35 N11 178.2(5) . . . . ? Ni1 N10 C35 N11 3.3(7) . . . . ? C31 N10 C35 C34 4.0(9) . . . . ? Ni1 N10 C35 C34 -171.0(4) . . . . ? C36 N11 C35 N10 151.7(5) . . . . ? Ni2 N11 C35 N10 -29.8(7) . . . . ? C36 N11 C35 C34 -34.3(9) . . . . ? Ni2 N11 C35 C34 144.2(5) . . . . ? C69 N19 C73 N20 -173.4(6) . . . . ? Ni4 N19 C73 N20 1.7(7) . . . . ? C69 N19 C73 C72 2.6(9) . . . . ? Ni4 N19 C73 C72 177.7(5) . . . . ? C74 N20 C73 N19 -155.7(6) . . . . ? Ni5 N20 C73 N19 28.4(7) . . . . ? C74 N20 C73 C72 28.5(10) . . . . ? Ni5 N20 C73 C72 -147.3(6) . . . . ? C11 N4 C15 N5 172.3(5) . . . . ? Ni1 N4 C15 N5 5.0(7) . . . . ? C11 N4 C15 C14 -0.9(9) . . . . ? Ni1 N4 C15 C14 -168.2(5) . . . . ? C16 N5 C15 N4 154.7(5) . . . . ? Ni2 N5 C15 N4 -34.7(7) . . . . ? C16 N5 C15 C14 -32.2(9) . . . . ? Ni2 N5 C15 C14 138.4(5) . . . . ? C49 N13 C53 N14 -176.9(6) . . . . ? Ni4 N13 C53 N14 2.8(8) . . . . ? C49 N13 C53 C52 -0.6(9) . . . . ? Ni4 N13 C53 C52 179.1(5) . . . . ? C54 N14 C53 N13 -152.7(6) . . . . ? Ni5 N14 C53 N13 26.6(7) . . . . ? C54 N14 C53 C52 31.2(10) . . . . ? Ni5 N14 C53 C52 -149.6(6) . . . . ? C78 N21 C74 N20 -175.5(6) . . . . ? Ni6 N21 C74 N20 3.4(7) . . . . ? C78 N21 C74 C75 0.9(9) . . . . ? Ni6 N21 C74 C75 179.8(5) . . . . ? C73 N20 C74 N21 -149.7(6) . . . . ? Ni5 N20 C74 N21 26.1(7) . . . . ? C73 N20 C74 C75 34.0(10) . . . . ? Ni5 N20 C74 C75 -150.1(5) . . . . ? C21 N7 C25 N8 174.7(6) . . . . ? Ni1 N7 C25 N8 -7.3(7) . . . . ? C21 N7 C25 C24 -1.9(9) . . . . ? Ni1 N7 C25 C24 176.2(5) . . . . ? C26 N8 C25 N7 150.3(6) . . . . ? Ni2 N8 C25 N7 -21.0(7) . . . . ? C26 N8 C25 C24 -33.3(9) . . . . ? Ni2 N8 C25 C24 155.4(5) . . . . ? C30 N9 C26 N8 172.2(5) . . . . ? Ni3 N9 C26 N8 2.6(7) . . . . ? C30 N9 C26 C27 -2.4(9) . . . . ? Ni3 N9 C26 C27 -172.0(5) . . . . ? C25 N8 C26 N9 155.9(6) . . . . ? Ni2 N8 C26 N9 -32.5(7) . . . . ? C25 N8 C26 C27 -29.6(9) . . . . ? Ni2 N8 C26 C27 142.1(5) . . . . ? C10 N3 C6 N2 179.8(5) . . . . ? Ni3 N3 C6 N2 2.1(7) . . . . ? C10 N3 C6 C7 2.5(9) . . . . ? Ni3 N3 C6 C7 -175.2(5) . . . . ? C5 N2 C6 N3 154.3(6) . . . . ? Ni2 N2 C6 N3 -29.4(7) . . . . ? C5 N2 C6 C7 -28.6(10) . . . . ? Ni2 N2 C6 C7 147.8(5) . . . . ? C58 N15 C54 N14 -177.4(6) . . . . ? Ni6 N15 C54 N14 3.7(8) . . . . ? C58 N15 C54 C55 -1.1(9) . . . . ? Ni6 N15 C54 C55 -180.0(5) . . . . ? C53 N14 C54 N15 -156.5(6) . . . . ? Ni5 N14 C54 N15 24.3(7) . . . . ? C53 N14 C54 C55 27.4(10) . . . . ? Ni5 N14 C54 C55 -151.8(6) . . . . ? N10 C35 C34 C33 -4.9(9) . . . . ? N11 C35 C34 C33 -178.7(6) . . . . ? N3 C6 C7 C8 -3.9(10) . . . . ? N2 C6 C7 C8 179.1(7) . . . . ? C15 N5 C16 N6 153.1(6) . . . . ? Ni2 N5 C16 N6 -17.0(7) . . . . ? C15 N5 C16 C17 -29.3(9) . . . . ? Ni2 N5 C16 C17 160.6(5) . . . . ? C20 N6 C16 N5 175.4(5) . . . . ? Ni3 N6 C16 N5 -11.9(7) . . . . ? C20 N6 C16 C17 -2.2(9) . . . . ? Ni3 N6 C16 C17 170.5(5) . . . . ? C63 N16 C59 C60 -2.0(9) . . . . ? Ni4 N16 C59 C60 -179.2(5) . . . . ? C26 N9 C30 C29 1.1(9) . . . . ? Ni3 N9 C30 C29 171.0(5) . . . . ? C12 C13 C14 C15 0.6(11) . . . . ? N4 C15 C14 C13 0.2(10) . . . . ? N5 C15 C14 C13 -172.4(6) . . . . ? C6 N3 C10 C9 1.6(10) . . . . ? Ni3 N3 C10 C9 179.3(6) . . . . ? Ni3 O1 C41 O2 6.2(12) . . . . ? Ni3 O1 C41 C42 -176.3(5) . . . . ? C47 C42 C41 O2 154.5(7) . . . . ? C43 C42 C41 O2 -22.9(10) . . . . ? C47 C42 C41 O1 -23.2(9) . . . . ? C43 C42 C41 O1 159.3(6) . . . . ? N9 C30 C29 C28 0.6(11) . . . . ? C36 N12 C40 C39 5.3(9) . . . . ? Ni3 N12 C40 C39 -175.2(5) . . . . ? C83 N22 C79 C80 -1.9(10) . . . . ? Ni4 N22 C79 C80 -176.1(6) . . . . ? N16 C63 C62 C61 2.9(10) . . . . ? N17 C63 C62 C61 179.6(6) . . . . ? C65 C66 C67 C68 2.6(11) . . . . ? N19 C73 C72 C71 -1.5(10) . . . . ? N20 C73 C72 C71 174.1(7) . . . . ? C88 N24 C84 N23 -171.7(6) . . . . ? Ni6 N24 C84 N23 2.6(7) . . . . ? C88 N24 C84 C85 4.2(9) . . . . ? Ni6 N24 C84 C85 178.4(5) . . . . ? C83 N23 C84 N24 -151.9(6) . . . . ? Ni5 N23 C84 N24 30.6(7) . . . . ? C83 N23 C84 C85 32.4(10) . . . . ? Ni5 N23 C84 C85 -145.1(6) . . . . ? C5 N1 C1 C2 2.0(10) . . . . ? Ni1 N1 C1 C2 -173.8(5) . . . . ? C64 N18 C68 C67 -3.4(9) . . . . ? Ni6 N18 C68 C67 179.2(5) . . . . ? C66 C67 C68 N18 -1.0(11) . . . . ? C43 C42 C47 C46 0.3(11) . . . . ? C41 C42 C47 C46 -177.3(7) . . . . ? Ni4 O3 C48 O4 5.2(14) . . . . ? Ni4 O3 C48 C43 -173.1(4) . . . . ? C44 C43 C48 O4 -81.9(9) . . . . ? C42 C43 C48 O4 100.4(9) . . . . ? C44 C43 C48 O3 96.6(8) . . . . ? C42 C43 C48 O3 -81.1(9) . . . . ? N9 C26 C27 C28 2.1(10) . . . . ? N8 C26 C27 C28 -172.1(6) . . . . ? C67 C66 C65 C64 0.0(11) . . . . ? N18 C64 C65 C66 -4.5(10) . . . . ? N17 C64 C65 C66 168.3(6) . . . . ? C54 N15 C58 C57 -0.5(11) . . . . ? Ni6 N15 C58 C57 178.4(6) . . . . ? N1 C5 C4 C3 -2.2(10) . . . . ? N2 C5 C4 C3 179.5(6) . . . . ? C31 C32 C33 C34 2.3(11) . . . . ? C35 C34 C33 C32 1.7(10) . . . . ? N22 C83 C82 C81 -2.5(11) . . . . ? N23 C83 C82 C81 171.4(7) . . . . ? N15 C58 C57 C56 1.8(12) . . . . ? N24 C84 C85 C86 -3.4(11) . . . . ? N23 C84 C85 C86 172.1(7) . . . . ? C73 N19 C69 C70 -0.5(10) . . . . ? Ni4 N19 C69 C70 -175.8(6) . . . . ? C39 C38 C37 C36 1.1(11) . . . . ? N11 C36 C37 C38 -172.1(6) . . . . ? N12 C36 C37 C38 2.9(10) . . . . ? C16 N6 C20 C19 3.3(10) . . . . ? Ni3 N6 C20 C19 -169.3(5) . . . . ? N7 C25 C24 C23 -0.1(10) . . . . ? N8 C25 C24 C23 -176.4(7) . . . . ? C17 C18 C19 C20 -0.4(11) . . . . ? N6 C20 C19 C18 -2.0(11) . . . . ? C25 N7 C21 C22 2.8(10) . . . . ? Ni1 N7 C21 C22 -175.3(5) . . . . ? C23 C22 C21 N7 -1.7(11) . . . . ? N13 C53 C52 C51 1.6(11) . . . . ? N14 C53 C52 C51 177.7(7) . . . . ? C35 N10 C31 C32 0.1(10) . . . . ? Ni1 N10 C31 C32 175.1(5) . . . . ? C33 C32 C31 N10 -3.3(11) . . . . ? C78 C77 C76 C75 2.4(13) . . . . ? N12 C40 C39 C38 -1.2(10) . . . . ? C37 C38 C39 C40 -2.0(11) . . . . ? C83 C82 C81 C80 0.1(12) . . . . ? N15 C54 C55 C56 1.3(11) . . . . ? N14 C54 C55 C56 177.3(7) . . . . ? N16 C59 C60 C61 2.1(11) . . . . ? C84 N24 C88 C87 -3.3(10) . . . . ? Ni6 N24 C88 C87 -177.3(6) . . . . ? C86 C87 C88 N24 1.4(12) . . . . ? C15 N4 C11 C12 0.7(10) . . . . ? Ni1 N4 C11 C12 168.5(6) . . . . ? C59 C60 C61 C62 0.3(11) . . . . ? C63 C62 C61 C60 -2.7(10) . . . . ? C53 N13 C49 C50 -0.7(11) . . . . ? Ni4 N13 C49 C50 179.5(6) . . . . ? C53 C52 C51 C50 -1.4(13) . . . . ? C6 C7 C8 C9 1.2(12) . . . . ? C77 C76 C75 C74 -1.1(12) . . . . ? N21 C74 C75 C76 -0.5(11) . . . . ? N20 C74 C75 C76 175.6(7) . . . . ? C52 C51 C50 C49 0.1(13) . . . . ? N13 C49 C50 C51 1.0(12) . . . . ? C19 C18 C17 C16 1.3(11) . . . . ? N5 C16 C17 C18 -177.4(6) . . . . ? N6 C16 C17 C18 0.0(9) . . . . ? C42 C47 C46 C45 -2.1(12) . . . . ? C47 C46 C45 C44 1.7(12) . . . . ? C5 C4 C3 C2 2.6(10) . . . . ? C88 C87 C86 C85 -0.4(13) . . . . ? C84 C85 C86 C87 1.4(12) . . . . ? C46 C45 C44 C43 0.5(12) . . . . ? C42 C43 C44 C45 -2.4(11) . . . . ? C48 C43 C44 C45 179.8(7) . . . . ? C54 C55 C56 C57 0.0(12) . . . . ? C58 C57 C56 C55 -1.5(12) . . . . ? C14 C13 C12 C11 -0.8(12) . . . . ? N4 C11 C12 C13 0.1(12) . . . . ? N19 C69 C70 C71 -2.5(12) . . . . ? C74 N21 C78 C77 0.4(11) . . . . ? Ni6 N21 C78 C77 -178.5(6) . . . . ? C76 C77 C78 N21 -2.1(13) . . . . ? C30 C29 C28 C27 -0.9(12) . . . . ? C26 C27 C28 C29 -0.4(11) . . . . ? C73 C72 C71 C70 -1.6(13) . . . . ? C69 C70 C71 C72 3.5(13) . . . . ? C25 C24 C23 C22 1.2(11) . . . . ? C21 C22 C23 C24 -0.4(12) . . . . ? N1 C1 C2 C3 -1.6(11) . . . . ? C4 C3 C2 C1 -0.7(11) . . . . ? N3 C10 C9 C8 -4.3(12) . . . . ? C7 C8 C9 C10 2.7(12) . . . . ? N22 C79 C80 C81 -0.5(12) . . . . ? C82 C81 C80 C79 1.4(12) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.782 _refine_diff_density_min -0.557 _refine_diff_density_rms 0.102 data_comp-3 _database_code_depnum_ccdc_archive 'CCDC 775993' #TrackingRef '- data-cifs.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C96 H76 N26 Ni6 O15' _chemical_formula_weight 2186.09 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' Ni Ni 0.3393 1.1124 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.3122(3) _cell_length_b 20.4198(5) _cell_length_c 21.5152(5) _cell_angle_alpha 93.457(1) _cell_angle_beta 90.374(1) _cell_angle_gamma 104.830(1) _cell_volume 4794.3(2) _cell_formula_units_Z 2 _cell_measurement_temperature 295(2) _cell_measurement_reflns_used 8057 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 23.75 _exptl_crystal_description block _exptl_crystal_colour 'dark purple' _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.514 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2237 _exptl_absorpt_coefficient_mu 1.233 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7562 _exptl_absorpt_correction_T_max 0.8561 _exptl_absorpt_process_details 'SADABS (Bruker, 2002)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 295(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 'Bruker SMART area-detector diffractometer' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time . _diffrn_standards_decay_% ? _diffrn_reflns_number 25850 _diffrn_reflns_av_R_equivalents 0.0274 _diffrn_reflns_av_sigmaI/netI 0.0525 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 0.95 _diffrn_reflns_theta_max 25.10 _reflns_number_total 16639 _reflns_number_gt 11912 _reflns_threshold_expression >2\s(I) _computing_data_collection 'SMART (Bruker, 2002)' _computing_cell_refinement 'SAINT (Bruker, 2002)' _computing_data_reduction SAINT _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX (Farrugia, 1999)' _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. ; _vrf_PLAT306_comp-3 ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W RESPONSE: The reliable coordinates for water H atoms in this complex could not be determined. ; _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^)+(0.0754P)^2^+2.5402P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16639 _refine_ls_number_parameters 1288 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0677 _refine_ls_R_factor_gt 0.0432 _refine_ls_wR_factor_ref 0.1374 _refine_ls_wR_factor_gt 0.1211 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean <0.001 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 O1 O 0.3008(2) 0.32962(14) -0.10672(12) 0.0414(7) Uani 1 1 d . . . O7 O -0.2668(3) 0.18119(15) -0.40424(13) 0.0494(8) Uani 1 1 d . . . N24 N -0.0239(3) 0.22386(17) 0.10537(15) 0.0370(8) Uani 1 1 d . . . C82 C 0.4482(3) 0.3611(2) -0.02545(18) 0.0362(9) Uani 1 1 d . . . O2 O 0.4032(4) 0.25373(18) -0.08284(16) 0.0699(10) Uani 1 1 d . . . C76 C -0.1193(4) 0.1771(2) 0.12786(18) 0.0360(9) Uani 1 1 d . . . C34 C -0.1788(4) 0.3122(2) -0.1135(2) 0.0420(10) Uani 1 1 d . . . H34 H -0.2593 0.2966 -0.1281 0.050 Uiso 1 1 calc R . . C66 C 0.0711(4) 0.1888(2) 0.34055(18) 0.0371(10) Uani 1 1 d . . . C40 C -0.3124(4) 0.1118(2) -0.2810(2) 0.0429(10) Uani 1 1 d . . . H40 H -0.3229 0.0939 -0.3221 0.051 Uiso 1 1 calc R . . C81 C 0.3780(4) 0.3089(2) -0.07561(19) 0.0420(10) Uani 1 1 d . . . C67 C 0.1778(4) 0.1862(2) 0.3730(2) 0.0469(11) Uani 1 1 d . . . H67 H 0.2478 0.1843 0.3514 0.056 Uiso 1 1 calc R . . C36 C -0.2070(3) 0.1960(2) -0.20836(18) 0.0337(9) Uani 1 1 d . . . C70 C -0.0254(4) 0.1962(2) 0.4344(2) 0.0515(12) Uani 1 1 d . . . H70 H -0.0941 0.2009 0.4560 0.062 Uiso 1 1 calc R . . C33 C -0.1511(5) 0.3551(2) -0.0605(2) 0.0509(12) Uani 1 1 d . . . H33 H -0.2132 0.3669 -0.0380 0.061 Uiso 1 1 calc R . . C37 C -0.2788(4) 0.1622(2) -0.1611(2) 0.0463(11) Uani 1 1 d . . . H37 H -0.2676 0.1800 -0.1200 0.056 Uiso 1 1 calc R . . C77 C -0.2180(4) 0.1433(2) 0.0882(2) 0.0523(12) Uani 1 1 d . . . H77 H -0.2848 0.1128 0.1041 0.063 Uiso 1 1 calc R . . C31 C 0.0585(4) 0.3614(2) -0.07583(19) 0.0449(11) Uani 1 1 d . . . H31 H 0.1399 0.3795 -0.0635 0.054 Uiso 1 1 calc R . . C35 C -0.0845(4) 0.2922(2) -0.14530(18) 0.0346(9) Uani 1 1 d . . . O4 O 0.2648(3) 0.31931(16) 0.11162(14) 0.0509(8) Uani 1 1 d . . . O8 O -0.3019(3) 0.25015(17) -0.47420(15) 0.0629(9) Uani 1 1 d . . . C83 C 0.4135(4) 0.3604(2) 0.03654(19) 0.0404(10) Uani 1 1 d . . . C89 C -0.3220(4) 0.1952(2) -0.45035(19) 0.0397(10) Uani 1 1 d . . . O5 O 0.5631(3) 0.3681(2) -0.14197(17) 0.0770(11) Uani 1 1 d . . . C87 C 0.5507(4) 0.4116(2) -0.04020(19) 0.0398(10) Uani 1 1 d . . . C90 C -0.4275(4) 0.1371(2) -0.47696(18) 0.0366(9) Uani 1 1 d . . . N25 N 0.5895(3) 0.4173(2) -0.1060(2) 0.0512(10) Uani 1 1 d . . . C84 C 0.4839(4) 0.4068(2) 0.0809(2) 0.0490(11) Uani 1 1 d . . . H84 H 0.4613 0.4054 0.1224 0.059 Uiso 1 1 calc R . . O3 O 0.2542(4) 0.2602(3) 0.02245(19) 0.125(2) Uani 1 1 d . . . C39 C -0.3813(4) 0.0756(2) -0.2364(2) 0.0507(12) Uani 1 1 d . . . H39 H -0.4369 0.0341 -0.2467 0.061 Uiso 1 1 calc R . . C88 C 0.2988(4) 0.3107(3) 0.0581(2) 0.0556(13) Uani 1 1 d . . . C86 C 0.6208(4) 0.4579(2) 0.0032(2) 0.0515(12) Uani 1 1 d . . . H86 H 0.6893 0.4904 -0.0087 0.062 Uiso 1 1 calc R . . C24 C -0.0092(4) 0.0778(2) -0.1788(2) 0.0502(12) Uani 1 1 d . . . H24 H -0.0546 0.0453 -0.2078 0.060 Uiso 1 1 calc R . . C22 C 0.0754(5) 0.1093(3) -0.0759(2) 0.0638(15) Uani 1 1 d . . . H22 H 0.0886 0.0983 -0.0356 0.077 Uiso 1 1 calc R . . C38 C -0.3656(4) 0.1025(3) -0.1761(2) 0.0564(13) Uani 1 1 d . . . H38 H -0.4140 0.0802 -0.1451 0.068 Uiso 1 1 calc R . . C85 C 0.5872(4) 0.4550(3) 0.0644(2) 0.0578(13) Uani 1 1 d . . . H85 H 0.6336 0.4854 0.0947 0.069 Uiso 1 1 calc R . . C21 C 0.1215(4) 0.1736(2) -0.0948(2) 0.0545(13) Uani 1 1 d . . . H21 H 0.1650 0.2066 -0.0657 0.065 Uiso 1 1 calc R . . C23 C 0.0085(5) 0.0617(3) -0.1194(2) 0.0651(15) Uani 1 1 d . . . H23 H -0.0253 0.0177 -0.1080 0.078 Uiso 1 1 calc R . . C12 C 0.4527(5) 0.2119(3) -0.2707(3) 0.0651(14) Uani 1 1 d . . . H12 H 0.5202 0.1977 -0.2578 0.078 Uiso 1 1 calc R . . N26 N -0.6070(4) 0.06434(19) -0.62271(18) 0.0486(9) Uani 1 1 d . . . C91 C -0.4641(3) 0.1305(2) -0.53985(18) 0.0341(9) Uani 1 1 d . . . C92 C -0.5673(4) 0.0783(2) -0.55692(18) 0.0384(10) Uani 1 1 d . . . C96 C -0.4008(4) 0.1810(2) -0.58687(18) 0.0400(10) Uani 1 1 d . . . C95 C -0.4940(4) 0.0917(2) -0.43589(19) 0.0468(11) Uani 1 1 d . . . H95 H -0.4666 0.0950 -0.3947 0.056 Uiso 1 1 calc R . . C93 C -0.6354(4) 0.0358(2) -0.5154(2) 0.0510(12) Uani 1 1 d . . . H93 H -0.7057 0.0030 -0.5288 0.061 Uiso 1 1 calc R . . C94 C -0.5979(4) 0.0426(2) -0.4538(2) 0.0534(12) Uani 1 1 d . . . H94 H -0.6421 0.0144 -0.4250 0.064 Uiso 1 1 calc R . . C68 C 0.1784(5) 0.1866(3) 0.4360(2) 0.0571(13) Uani 1 1 d . . . H68 H 0.2480 0.1836 0.4577 0.069 Uiso 1 1 calc R . . C49 C 0.0514(5) 0.4689(2) 0.1210(2) 0.0586(13) Uani 1 1 d . . . H49 H 0.0947 0.5063 0.1008 0.070 Uiso 1 1 calc R . . C80 C -0.0257(4) 0.2351(3) 0.0449(2) 0.0552(13) Uani 1 1 d . . . H80 H 0.0396 0.2673 0.0298 0.066 Uiso 1 1 calc R . . C69 C 0.0746(5) 0.1916(3) 0.4680(2) 0.0615(14) Uani 1 1 d . . . H69 H 0.0732 0.1918 0.5112 0.074 Uiso 1 1 calc R . . O6 O 0.6472(5) 0.4718(2) -0.1208(2) 0.1180(19) Uani 1 1 d . . . C78 C -0.2163(5) 0.1551(3) 0.0263(2) 0.0680(16) Uani 1 1 d . . . H78 H -0.2803 0.1320 -0.0005 0.082 Uiso 1 1 calc R . . C79 C -0.1174(5) 0.2022(3) 0.0041(2) 0.0715(17) Uani 1 1 d . . . H79 H -0.1136 0.2112 -0.0378 0.086 Uiso 1 1 calc R . . O10 O -0.4575(3) 0.22115(16) -0.60302(14) 0.0541(8) Uani 1 1 d . . . O12 O -0.7156(3) 0.0401(2) -0.63446(17) 0.0754(11) Uani 1 1 d . . . O11 O -0.5310(4) 0.0732(2) -0.66258(16) 0.0791(12) Uani 1 1 d . . . C32 C -0.0306(5) 0.3803(2) -0.0410(2) 0.0505(12) Uani 1 1 d . . . H32 H -0.0101 0.4093 -0.0054 0.061 Uiso 1 1 calc R . . O9 O -0.2978(3) 0.17442(15) -0.60537(13) 0.0434(7) Uani 1 1 d . . . O1W O -0.4907(6) 0.3148(3) -0.5029(3) 0.156(2) Uani 1 1 d . . . O2W O 0.4587(17) 0.1612(9) -0.0127(5) 0.458(12) Uani 1 1 d . . . O3W O -0.4266(15) 0.4567(7) -0.4809(9) 0.421(9) Uani 1 1 d . . . Ni4 Ni 0.12081(5) 0.27932(3) 0.16475(2) 0.03457(14) Uani 1 1 d . . . Ni3 Ni -0.13148(5) 0.22464(3) -0.34193(2) 0.03538(14) Uani 1 1 d . . . Ni6 Ni -0.18354(5) 0.21147(3) 0.32490(2) 0.03558(14) Uani 1 1 d . . . Ni5 Ni -0.03242(4) 0.24527(2) 0.24388(2) 0.03178(13) Uani 1 1 d . . . Ni2 Ni 0.02039(4) 0.25864(2) -0.25838(2) 0.03101(13) Uani 1 1 d . . . Ni1 Ni 0.17745(4) 0.29085(3) -0.17623(2) 0.03268(13) Uani 1 1 d . . . N5 N 0.1435(3) 0.27027(17) -0.31918(15) 0.0375(8) Uani 1 1 d . . . N20 N 0.0646(3) 0.19170(16) 0.27648(14) 0.0334(8) Uani 1 1 d . . . N11 N -0.1041(3) 0.24860(17) -0.19831(15) 0.0343(8) Uani 1 1 d . . . N19 N -0.0301(3) 0.19432(17) 0.37193(15) 0.0379(8) Uani 1 1 d . . . N23 N -0.1157(3) 0.16951(16) 0.19103(14) 0.0346(8) Uani 1 1 d . . . N2 N 0.0172(3) 0.35034(16) -0.26324(15) 0.0350(8) Uani 1 1 d . . . N8 N 0.0251(3) 0.16669(17) -0.25353(15) 0.0359(8) Uani 1 1 d . . . N14 N -0.1279(3) 0.29853(17) 0.20904(15) 0.0371(8) Uani 1 1 d . . . N16 N -0.1268(3) 0.31322(17) 0.35556(15) 0.0401(8) Uani 1 1 d . . . N17 N 0.0492(3) 0.32114(17) 0.29768(15) 0.0376(8) Uani 1 1 d . . . N3 N -0.1746(3) 0.31464(17) -0.31201(15) 0.0376(8) Uani 1 1 d . . . N6 N 0.0072(3) 0.28555(18) -0.39366(15) 0.0406(8) Uani 1 1 d . . . C16 C 0.1243(4) 0.2975(2) -0.37380(18) 0.0424(10) Uani 1 1 d . . . N15 N 0.0435(3) 0.36119(16) 0.16108(15) 0.0391(8) Uani 1 1 d . . . N10 N 0.0337(3) 0.31801(16) -0.12697(14) 0.0345(8) Uani 1 1 d . . . N18 N 0.2278(3) 0.32454(17) 0.24463(15) 0.0393(8) Uani 1 1 d . . . N9 N -0.0560(3) 0.14193(17) -0.35390(15) 0.0395(8) Uani 1 1 d . . . C48 C -0.0675(5) 0.4636(2) 0.1388(2) 0.0599(14) Uani 1 1 d . . . H48 H -0.1053 0.4977 0.1306 0.072 Uiso 1 1 calc R . . N21 N 0.1571(3) 0.18797(16) 0.18117(14) 0.0353(8) Uani 1 1 d . . . C56 C 0.1754(4) 0.3390(2) 0.29870(19) 0.0397(10) Uani 1 1 d . . . C25 C 0.0427(4) 0.1445(2) -0.19530(19) 0.0362(9) Uani 1 1 d . . . C65 C 0.1309(3) 0.1604(2) 0.23721(18) 0.0347(9) Uani 1 1 d . . . C13 C 0.4238(5) 0.2110(3) -0.3327(3) 0.0697(16) Uani 1 1 d . . . H13 H 0.4729 0.1970 -0.3625 0.084 Uiso 1 1 calc R . . C58 C 0.3719(5) 0.3719(3) 0.3500(2) 0.0681(15) Uani 1 1 d . . . H58 H 0.4207 0.3884 0.3853 0.082 Uiso 1 1 calc R . . N7 N 0.1076(3) 0.19188(17) -0.15310(15) 0.0367(8) Uani 1 1 d . . . C53 C -0.0498(5) 0.4483(2) 0.3995(2) 0.0580(13) Uani 1 1 d . . . H53 H -0.0237 0.4934 0.4147 0.070 Uiso 1 1 calc R . . C15 C 0.2506(4) 0.2535(2) -0.30570(19) 0.0396(10) Uani 1 1 d . . . C75 C -0.1778(4) 0.1100(2) 0.21636(19) 0.0373(10) Uani 1 1 d . . . C8 C -0.2348(5) 0.4333(3) -0.2733(3) 0.0645(14) Uani 1 1 d . . . H8 H -0.2555 0.4730 -0.2599 0.077 Uiso 1 1 calc R . . C17 C 0.2179(5) 0.3412(3) -0.4054(2) 0.0612(14) Uani 1 1 d . . . H17 H 0.2990 0.3488 -0.3920 0.073 Uiso 1 1 calc R . . C43 C -0.4520(4) 0.2451(3) 0.1600(2) 0.0592(14) Uani 1 1 d . . . H43 H -0.5037 0.2482 0.1271 0.071 Uiso 1 1 calc R . . C30 C -0.0719(4) 0.1032(2) -0.4079(2) 0.0496(12) Uani 1 1 d . . . H30 H -0.1147 0.1158 -0.4402 0.060 Uiso 1 1 calc R . . C6 C -0.0914(4) 0.3649(2) -0.27902(18) 0.0386(10) Uani 1 1 d . . . C11 C 0.3803(4) 0.2343(2) -0.2285(2) 0.0498(11) Uani 1 1 d . . . H11 H 0.3999 0.2345 -0.1864 0.060 Uiso 1 1 calc R . . N4 N 0.2820(3) 0.25604(17) -0.24410(15) 0.0385(8) Uani 1 1 d . . . C27 C 0.0549(5) 0.0675(2) -0.3151(2) 0.0566(13) Uani 1 1 d . . . H27 H 0.1001 0.0561 -0.2831 0.068 Uiso 1 1 calc R . . N22 N -0.2104(3) 0.11635(16) 0.27666(15) 0.0361(8) Uani 1 1 d . . . N1 N 0.2120(3) 0.38306(16) -0.21956(15) 0.0361(8) Uani 1 1 d . . . C19 C 0.0680(5) 0.3611(3) -0.4749(2) 0.0662(15) Uani 1 1 d . . . H19 H 0.0463 0.3821 -0.5087 0.079 Uiso 1 1 calc R . . C41 C -0.4182(4) 0.2041(3) 0.2555(2) 0.0520(12) Uani 1 1 d . . . H41 H -0.4489 0.1780 0.2885 0.062 Uiso 1 1 calc R . . C3 C 0.2715(5) 0.5009(2) -0.2822(2) 0.0625(14) Uani 1 1 d . . . H3 H 0.2912 0.5409 -0.3027 0.075 Uiso 1 1 calc R . . C28 C 0.0354(5) 0.0287(3) -0.3708(3) 0.0644(14) Uani 1 1 d . . . H28 H 0.0661 -0.0094 -0.3762 0.077 Uiso 1 1 calc R . . C64 C 0.1669(4) 0.1012(2) 0.2492(2) 0.0436(11) Uani 1 1 d . . . H64 H 0.1509 0.0825 0.2876 0.052 Uiso 1 1 calc R . . C45 C -0.2538(4) 0.2721(2) 0.20822(18) 0.0383(10) Uani 1 1 d . . . C46 C -0.0729(4) 0.3556(2) 0.17898(18) 0.0392(10) Uani 1 1 d . . . C59 C 0.4246(4) 0.3561(3) 0.2954(2) 0.0641(14) Uani 1 1 d . . . H59 H 0.5085 0.3609 0.2934 0.077 Uiso 1 1 calc R . . C71 C -0.2678(4) 0.0597(2) 0.3045(2) 0.0468(11) Uani 1 1 d . . . H71 H -0.2884 0.0641 0.3461 0.056 Uiso 1 1 calc R . . N12 N -0.2299(3) 0.17211(16) -0.26845(15) 0.0351(8) Uani 1 1 d . . . C42 C -0.4980(4) 0.2089(3) 0.2093(2) 0.0615(14) Uani 1 1 d . . . H42 H -0.5811 0.1881 0.2115 0.074 Uiso 1 1 calc R . . C60 C 0.3500(4) 0.3334(2) 0.2447(2) 0.0487(11) Uani 1 1 d . . . H60 H 0.3855 0.3233 0.2077 0.058 Uiso 1 1 calc R . . C29 C -0.0295(5) 0.0467(3) -0.4181(2) 0.0634(14) Uani 1 1 d . . . H29 H -0.0441 0.0212 -0.4560 0.076 Uiso 1 1 calc R . . C44 C -0.3296(4) 0.2771(2) 0.1584(2) 0.0490(11) Uani 1 1 d . . . H44 H -0.2979 0.3017 0.1246 0.059 Uiso 1 1 calc R . . C5 C 0.1265(4) 0.3992(2) -0.25543(18) 0.0357(9) Uani 1 1 d . . . C61 C 0.2087(4) 0.1548(2) 0.1368(2) 0.0450(11) Uani 1 1 d . . . H61 H 0.2211 0.1724 0.0978 0.054 Uiso 1 1 calc R . . C4 C 0.1558(4) 0.4589(2) -0.2876(2) 0.0497(12) Uani 1 1 d . . . H4 H 0.0969 0.4698 -0.3125 0.060 Uiso 1 1 calc R . . N13 N -0.2984(3) 0.23464(18) 0.25640(15) 0.0394(8) Uani 1 1 d . . . C52 C -0.1623(5) 0.4085(3) 0.4159(2) 0.0612(14) Uani 1 1 d . . . H52 H -0.2129 0.4263 0.4421 0.073 Uiso 1 1 calc R . . C50 C 0.1041(4) 0.4176(2) 0.1338(2) 0.0481(11) Uani 1 1 d . . . H50 H 0.1853 0.4219 0.1233 0.058 Uiso 1 1 calc R . . C14 C 0.3221(4) 0.2307(3) -0.3510(2) 0.0584(13) Uani 1 1 d . . . H14 H 0.3008 0.2288 -0.3930 0.070 Uiso 1 1 calc R . . C20 C -0.0192(5) 0.3181(2) -0.4426(2) 0.0519(12) Uani 1 1 d . . . H20 H -0.1007 0.3108 -0.4550 0.062 Uiso 1 1 calc R . . C62 C 0.2432(4) 0.0970(2) 0.1465(2) 0.0524(12) Uani 1 1 d . . . H62 H 0.2779 0.0756 0.1148 0.063 Uiso 1 1 calc R . . C57 C 0.2482(4) 0.3633(3) 0.3524(2) 0.0553(13) Uani 1 1 d . . . H57 H 0.2126 0.3736 0.3894 0.066 Uiso 1 1 calc R . . C55 C -0.0160(4) 0.3519(2) 0.33857(19) 0.0412(10) Uani 1 1 d . . . C2 C 0.3591(5) 0.4837(2) -0.2461(2) 0.0592(13) Uani 1 1 d . . . H2 H 0.4385 0.5113 -0.2423 0.071 Uiso 1 1 calc R . . C9 C -0.3185(5) 0.3824(3) -0.3071(3) 0.0654(15) Uani 1 1 d . . . H9 H -0.3956 0.3872 -0.3175 0.078 Uiso 1 1 calc R . . C47 C -0.1299(4) 0.4080(2) 0.1685(2) 0.0512(12) Uani 1 1 d . . . H47 H -0.2092 0.4048 0.1817 0.061 Uiso 1 1 calc R . . C54 C 0.0231(5) 0.4208(2) 0.3604(2) 0.0495(12) Uani 1 1 d . . . H54 H 0.0980 0.4475 0.3484 0.059 Uiso 1 1 calc R . . C74 C -0.2016(4) 0.0455(2) 0.1851(2) 0.0486(11) Uani 1 1 d . . . H74 H -0.1755 0.0409 0.1446 0.058 Uiso 1 1 calc R . . C7 C -0.1218(5) 0.4254(2) -0.2597(2) 0.0526(12) Uani 1 1 d . . . H7 H -0.0647 0.4601 -0.2376 0.063 Uiso 1 1 calc R . . C26 C 0.0067(4) 0.1239(2) -0.30677(19) 0.0389(10) Uani 1 1 d . . . C51 C -0.1977(5) 0.3422(3) 0.3929(2) 0.0537(12) Uani 1 1 d . . . H51 H -0.2740 0.3159 0.4034 0.064 Uiso 1 1 calc R . . C18 C 0.1892(5) 0.3727(3) -0.4562(2) 0.0699(16) Uani 1 1 d . . . H18 H 0.2505 0.4013 -0.4777 0.084 Uiso 1 1 calc R . . C63 C 0.2253(4) 0.0706(2) 0.2047(2) 0.0510(12) Uani 1 1 d . . . H63 H 0.2526 0.0329 0.2136 0.061 Uiso 1 1 calc R . . C73 C -0.2635(4) -0.0109(2) 0.2143(2) 0.0532(12) Uani 1 1 d . . . H73 H -0.2822 -0.0535 0.1932 0.064 Uiso 1 1 calc R . . C1 C 0.3253(4) 0.4245(2) -0.2158(2) 0.0465(11) Uani 1 1 d . . . H1 H 0.3839 0.4127 -0.1914 0.056 Uiso 1 1 calc R . . C10 C -0.2843(4) 0.3243(3) -0.3249(2) 0.0522(12) Uani 1 1 d . . . H10 H -0.3409 0.2896 -0.3473 0.063 Uiso 1 1 calc R . . C72 C -0.2974(4) -0.0035(2) 0.2752(2) 0.0544(13) Uani 1 1 d . . . H72 H -0.3395 -0.0409 0.2958 0.065 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0376(16) 0.0502(18) 0.0325(16) 0.0018(13) -0.0052(13) 0.0044(14) O7 0.0500(19) 0.0516(19) 0.0395(18) 0.0016(14) -0.0121(15) 0.0010(15) N24 0.0380(19) 0.040(2) 0.0316(19) 0.0066(15) -0.0014(15) 0.0059(16) C82 0.030(2) 0.046(3) 0.032(2) 0.0084(19) -0.0010(17) 0.0072(19) O2 0.093(3) 0.055(2) 0.064(2) -0.0025(18) -0.024(2) 0.025(2) C76 0.037(2) 0.037(2) 0.032(2) 0.0029(18) -0.0039(18) 0.0072(19) C34 0.042(2) 0.046(3) 0.040(3) 0.001(2) 0.0016(19) 0.016(2) C66 0.038(2) 0.038(2) 0.034(2) 0.0086(18) -0.0017(18) 0.0047(19) C40 0.042(2) 0.044(3) 0.041(3) -0.001(2) -0.007(2) 0.008(2) C81 0.038(2) 0.051(3) 0.032(2) 0.008(2) 0.0006(19) 0.001(2) C67 0.043(3) 0.059(3) 0.039(3) 0.007(2) -0.005(2) 0.013(2) C36 0.032(2) 0.037(2) 0.032(2) 0.0014(18) 0.0004(17) 0.0078(18) C70 0.049(3) 0.073(3) 0.029(2) 0.007(2) 0.003(2) 0.009(2) C33 0.061(3) 0.052(3) 0.046(3) 0.000(2) 0.007(2) 0.026(2) C37 0.042(3) 0.060(3) 0.030(2) 0.004(2) 0.0034(19) 0.001(2) C77 0.049(3) 0.055(3) 0.044(3) 0.012(2) -0.007(2) -0.004(2) C31 0.050(3) 0.047(3) 0.035(3) 0.002(2) -0.002(2) 0.007(2) C35 0.039(2) 0.037(2) 0.029(2) 0.0085(18) 0.0019(17) 0.0090(19) O4 0.0477(19) 0.059(2) 0.0414(19) 0.0082(15) 0.0111(15) 0.0034(15) O8 0.067(2) 0.052(2) 0.058(2) 0.0143(17) -0.0206(17) -0.0065(17) C83 0.035(2) 0.048(3) 0.035(2) 0.010(2) -0.0031(18) 0.005(2) C89 0.042(2) 0.045(3) 0.031(2) -0.002(2) 0.0017(19) 0.010(2) O5 0.066(3) 0.097(3) 0.054(2) -0.006(2) 0.0108(19) -0.002(2) C87 0.031(2) 0.051(3) 0.037(2) 0.004(2) 0.0050(18) 0.011(2) C90 0.037(2) 0.044(2) 0.028(2) -0.0026(18) 0.0031(17) 0.0109(19) N25 0.037(2) 0.059(3) 0.055(3) 0.010(2) 0.0143(19) 0.006(2) C84 0.048(3) 0.061(3) 0.035(3) 0.001(2) 0.001(2) 0.008(2) O3 0.110(4) 0.154(5) 0.050(3) -0.010(3) 0.021(2) -0.072(3) C39 0.042(3) 0.047(3) 0.055(3) 0.005(2) -0.008(2) -0.003(2) C88 0.051(3) 0.068(3) 0.033(3) 0.007(2) -0.007(2) -0.012(3) C86 0.035(2) 0.057(3) 0.054(3) -0.003(2) 0.004(2) -0.002(2) C24 0.059(3) 0.033(2) 0.052(3) 0.003(2) -0.001(2) -0.001(2) C22 0.077(4) 0.058(3) 0.047(3) 0.022(3) -0.007(3) -0.005(3) C38 0.048(3) 0.064(3) 0.049(3) 0.016(3) 0.007(2) -0.003(3) C85 0.046(3) 0.064(3) 0.053(3) -0.014(2) -0.007(2) -0.001(2) C21 0.061(3) 0.052(3) 0.040(3) 0.007(2) -0.009(2) -0.005(2) C23 0.083(4) 0.043(3) 0.063(4) 0.017(3) 0.001(3) 0.002(3) C12 0.048(3) 0.074(4) 0.079(4) -0.004(3) 0.003(3) 0.028(3) N26 0.049(2) 0.050(2) 0.042(2) 0.0027(18) -0.0066(19) 0.0044(19) C91 0.032(2) 0.042(2) 0.028(2) 0.0035(18) 0.0033(17) 0.0089(19) C92 0.040(2) 0.044(3) 0.031(2) -0.0014(19) -0.0010(18) 0.012(2) C96 0.041(2) 0.048(3) 0.028(2) 0.0027(19) 0.0001(19) 0.005(2) C95 0.050(3) 0.063(3) 0.027(2) 0.008(2) 0.001(2) 0.014(2) C93 0.041(3) 0.054(3) 0.051(3) 0.008(2) 0.000(2) -0.002(2) C94 0.048(3) 0.061(3) 0.046(3) 0.015(2) 0.005(2) 0.002(2) C68 0.058(3) 0.075(4) 0.043(3) 0.004(2) -0.012(2) 0.025(3) C49 0.078(4) 0.031(3) 0.060(3) 0.008(2) 0.000(3) 0.001(2) C80 0.054(3) 0.065(3) 0.040(3) 0.019(2) -0.004(2) 0.000(2) C69 0.064(3) 0.085(4) 0.033(3) 0.009(3) -0.005(2) 0.014(3) O6 0.165(5) 0.076(3) 0.086(3) 0.005(2) 0.068(3) -0.020(3) C78 0.075(4) 0.071(4) 0.047(3) 0.012(3) -0.026(3) -0.001(3) C79 0.081(4) 0.088(4) 0.034(3) 0.023(3) -0.020(3) -0.003(3) O10 0.056(2) 0.061(2) 0.050(2) 0.0171(16) 0.0024(16) 0.0222(17) O12 0.052(2) 0.098(3) 0.063(2) 0.015(2) -0.0229(18) -0.007(2) O11 0.071(3) 0.107(3) 0.041(2) -0.013(2) 0.0031(19) -0.008(2) C32 0.074(3) 0.045(3) 0.034(3) -0.009(2) -0.004(2) 0.020(3) O9 0.0404(17) 0.0523(19) 0.0336(16) 0.0061(14) 0.0043(13) 0.0041(14) O1W 0.204(7) 0.176(6) 0.131(5) -0.010(4) -0.002(5) 0.129(5) O2W 0.73(3) 0.62(3) 0.233(11) 0.095(14) -0.056(15) 0.53(2) O3W 0.416(19) 0.247(13) 0.63(3) 0.012(15) 0.01(2) 0.148(13) Ni4 0.0352(3) 0.0379(3) 0.0285(3) 0.0075(2) 0.0012(2) 0.0044(2) Ni3 0.0371(3) 0.0397(3) 0.0265(3) 0.0003(2) -0.0022(2) 0.0050(2) Ni6 0.0342(3) 0.0420(3) 0.0294(3) 0.0063(2) 0.0020(2) 0.0068(2) Ni5 0.0318(3) 0.0360(3) 0.0265(3) 0.0065(2) -0.0006(2) 0.0056(2) Ni2 0.0321(3) 0.0337(3) 0.0252(3) 0.0012(2) 0.0001(2) 0.0049(2) Ni1 0.0328(3) 0.0357(3) 0.0269(3) 0.0023(2) -0.0013(2) 0.0038(2) N5 0.0359(19) 0.045(2) 0.0281(19) -0.0001(15) 0.0021(14) 0.0039(16) N20 0.0338(18) 0.0391(19) 0.0266(18) 0.0071(15) -0.0009(14) 0.0070(15) N11 0.0331(18) 0.038(2) 0.0283(18) -0.0006(15) 0.0023(14) 0.0042(15) N19 0.0377(19) 0.045(2) 0.0300(19) 0.0082(16) 0.0008(15) 0.0068(16) N23 0.0349(18) 0.0358(19) 0.0292(18) 0.0049(15) -0.0017(14) 0.0015(15) N2 0.0365(19) 0.0337(19) 0.0322(19) 0.0045(15) -0.0044(15) 0.0040(15) N8 0.0370(19) 0.0381(19) 0.0318(19) -0.0013(15) 0.0000(15) 0.0090(15) N14 0.039(2) 0.041(2) 0.0326(19) 0.0086(16) -0.0010(15) 0.0107(16) N16 0.045(2) 0.044(2) 0.0321(19) 0.0041(16) 0.0025(16) 0.0119(17) N17 0.037(2) 0.042(2) 0.0312(19) 0.0051(16) -0.0009(15) 0.0047(16) N3 0.0371(19) 0.043(2) 0.0306(19) 0.0014(16) -0.0026(15) 0.0066(16) N6 0.045(2) 0.047(2) 0.0264(18) 0.0010(16) -0.0020(15) 0.0056(17) C16 0.048(3) 0.047(3) 0.026(2) -0.0027(19) 0.0020(19) 0.003(2) N15 0.044(2) 0.0339(19) 0.036(2) 0.0062(15) -0.0024(16) 0.0034(16) N10 0.0378(19) 0.038(2) 0.0254(18) -0.0008(15) -0.0005(14) 0.0060(15) N18 0.039(2) 0.040(2) 0.035(2) 0.0057(16) -0.0001(16) 0.0029(16) N9 0.041(2) 0.042(2) 0.032(2) -0.0046(16) 0.0008(15) 0.0055(16) C48 0.079(4) 0.040(3) 0.064(3) 0.005(2) -0.010(3) 0.021(3) N21 0.0364(19) 0.040(2) 0.0277(18) 0.0031(15) -0.0017(14) 0.0056(15) C56 0.042(2) 0.037(2) 0.034(2) 0.0053(19) -0.0051(19) 0.000(2) C25 0.034(2) 0.036(2) 0.038(2) 0.0034(19) 0.0027(18) 0.0079(19) C65 0.031(2) 0.035(2) 0.034(2) 0.0030(18) -0.0052(17) 0.0014(18) C13 0.054(3) 0.086(4) 0.070(4) -0.020(3) 0.017(3) 0.025(3) C58 0.051(3) 0.087(4) 0.052(3) -0.001(3) -0.018(3) -0.005(3) N7 0.0378(19) 0.039(2) 0.0313(19) 0.0043(15) -0.0029(15) 0.0055(16) C53 0.083(4) 0.043(3) 0.051(3) 0.002(2) -0.005(3) 0.022(3) C15 0.033(2) 0.042(3) 0.039(3) -0.0018(19) 0.0037(18) 0.0024(19) C75 0.034(2) 0.039(2) 0.036(2) 0.0057(19) -0.0004(18) 0.0036(19) C8 0.064(3) 0.064(4) 0.070(4) -0.004(3) 0.003(3) 0.026(3) C17 0.048(3) 0.081(4) 0.042(3) 0.014(3) 0.000(2) -0.009(3) C43 0.044(3) 0.080(4) 0.055(3) 0.011(3) -0.015(2) 0.016(3) C30 0.049(3) 0.064(3) 0.033(3) -0.005(2) 0.004(2) 0.010(2) C6 0.044(2) 0.042(3) 0.029(2) 0.0056(19) -0.0011(18) 0.010(2) C11 0.045(3) 0.052(3) 0.054(3) 0.001(2) -0.003(2) 0.016(2) N4 0.0349(19) 0.043(2) 0.036(2) -0.0014(16) 0.0020(15) 0.0075(16) C27 0.063(3) 0.058(3) 0.054(3) -0.007(2) -0.004(2) 0.027(3) N22 0.0349(18) 0.040(2) 0.0316(19) 0.0069(15) -0.0012(15) 0.0057(15) N1 0.0376(19) 0.0368(19) 0.0295(18) 0.0032(15) -0.0008(15) 0.0012(16) C19 0.077(4) 0.076(4) 0.039(3) 0.021(3) -0.005(3) 0.003(3) C41 0.040(3) 0.073(3) 0.041(3) 0.011(2) 0.005(2) 0.010(2) C3 0.068(3) 0.044(3) 0.066(3) 0.022(3) -0.003(3) -0.005(3) C28 0.074(4) 0.060(3) 0.065(4) -0.018(3) 0.004(3) 0.033(3) C64 0.044(3) 0.037(2) 0.048(3) 0.011(2) 0.002(2) 0.006(2) C45 0.040(2) 0.044(3) 0.031(2) 0.0029(19) -0.0034(18) 0.012(2) C46 0.047(3) 0.039(2) 0.030(2) 0.0019(19) -0.0053(19) 0.009(2) C59 0.037(3) 0.091(4) 0.057(3) 0.009(3) -0.005(2) 0.001(3) C71 0.050(3) 0.044(3) 0.047(3) 0.015(2) 0.007(2) 0.011(2) N12 0.0351(19) 0.037(2) 0.0314(19) 0.0013(15) -0.0030(14) 0.0059(16) C42 0.038(3) 0.084(4) 0.055(3) 0.012(3) -0.006(2) 0.001(3) C60 0.043(3) 0.058(3) 0.042(3) 0.009(2) 0.000(2) 0.006(2) C29 0.069(4) 0.072(4) 0.049(3) -0.024(3) 0.001(3) 0.024(3) C44 0.049(3) 0.056(3) 0.044(3) 0.011(2) -0.004(2) 0.017(2) C5 0.044(2) 0.031(2) 0.029(2) -0.0011(17) 0.0009(18) 0.0060(19) C61 0.040(2) 0.055(3) 0.037(3) -0.002(2) 0.0039(19) 0.007(2) C4 0.051(3) 0.043(3) 0.050(3) 0.015(2) -0.008(2) 0.002(2) N13 0.0338(19) 0.052(2) 0.0321(19) 0.0054(16) 0.0009(15) 0.0100(17) C52 0.077(4) 0.057(3) 0.055(3) -0.002(3) 0.006(3) 0.029(3) C50 0.054(3) 0.037(3) 0.047(3) 0.009(2) 0.006(2) -0.002(2) C14 0.048(3) 0.074(4) 0.048(3) -0.014(3) 0.007(2) 0.011(3) C20 0.061(3) 0.062(3) 0.031(2) 0.008(2) -0.006(2) 0.010(3) C62 0.052(3) 0.055(3) 0.052(3) -0.007(2) 0.002(2) 0.019(2) C57 0.053(3) 0.069(3) 0.038(3) 0.000(2) -0.007(2) 0.004(3) C55 0.048(3) 0.045(3) 0.031(2) 0.008(2) -0.0039(19) 0.011(2) C2 0.054(3) 0.056(3) 0.057(3) 0.012(3) -0.006(2) -0.008(2) C9 0.048(3) 0.074(4) 0.079(4) -0.012(3) -0.009(3) 0.029(3) C47 0.056(3) 0.044(3) 0.057(3) 0.007(2) -0.001(2) 0.019(2) C54 0.062(3) 0.044(3) 0.040(3) 0.008(2) -0.001(2) 0.007(2) C74 0.058(3) 0.047(3) 0.039(3) 0.007(2) 0.004(2) 0.009(2) C7 0.061(3) 0.043(3) 0.054(3) -0.007(2) -0.006(2) 0.017(2) C26 0.035(2) 0.038(2) 0.039(2) -0.0055(19) 0.0033(19) 0.0036(19) C51 0.060(3) 0.057(3) 0.047(3) 0.002(2) 0.012(2) 0.023(3) C18 0.067(4) 0.082(4) 0.047(3) 0.022(3) 0.003(3) -0.010(3) C63 0.050(3) 0.038(3) 0.066(3) -0.001(2) -0.004(2) 0.014(2) C73 0.063(3) 0.033(3) 0.062(3) 0.005(2) -0.001(3) 0.007(2) C1 0.044(3) 0.047(3) 0.042(3) 0.003(2) -0.008(2) 0.001(2) C10 0.043(3) 0.060(3) 0.052(3) -0.003(2) -0.005(2) 0.012(2) C72 0.053(3) 0.047(3) 0.062(3) 0.021(3) 0.008(2) 0.007(2) _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. ; 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 O1 C81 1.267(5) . ? O1 Ni1 2.019(3) . ? O7 C89 1.254(5) . ? O7 Ni3 2.015(3) . ? N24 C80 1.335(5) . ? N24 C76 1.359(5) . ? N24 Ni4 2.108(3) . ? C82 C83 1.392(6) . ? C82 C87 1.393(6) . ? C82 C81 1.533(6) . ? O2 C81 1.232(5) . ? C76 N23 1.379(5) . ? C76 C77 1.405(6) . ? C34 C33 1.379(6) . ? C34 C35 1.404(6) . ? C34 H34 0.9300 . ? C66 N19 1.359(5) . ? C66 N20 1.386(5) . ? C66 C67 1.405(6) . ? C40 N12 1.353(5) . ? C40 C39 1.369(6) . ? C40 H40 0.9300 . ? C67 C68 1.355(6) . ? C67 H67 0.9300 . ? C36 N12 1.353(5) . ? C36 N11 1.372(5) . ? C36 C37 1.408(5) . ? C70 N19 1.342(5) . ? C70 C69 1.365(6) . ? C70 H70 0.9300 . ? C33 C32 1.381(7) . ? C33 H33 0.9300 . ? C37 C38 1.375(6) . ? C37 H37 0.9300 . ? C77 C78 1.367(6) . ? C77 H77 0.9300 . ? C31 N10 1.352(5) . ? C31 C32 1.378(6) . ? C31 H31 0.9300 . ? C35 N10 1.352(5) . ? C35 N11 1.385(5) . ? O4 C88 1.234(5) . ? O4 Ni4 2.021(3) . ? O8 C89 1.231(5) . ? C83 C84 1.393(6) . ? C83 C88 1.523(6) . ? C89 C90 1.531(6) . ? O5 N25 1.204(5) . ? C87 C86 1.377(6) . ? C87 N25 1.487(5) . ? C90 C95 1.399(6) . ? C90 C91 1.401(5) . ? N25 O6 1.201(5) . ? C84 C85 1.385(6) . ? C84 H84 0.9300 . ? O3 C88 1.240(6) . ? C39 C38 1.371(6) . ? C39 H39 0.9300 . ? C86 C85 1.374(6) . ? C86 H86 0.9300 . ? C24 C23 1.366(6) . ? C24 C25 1.406(5) . ? C24 H24 0.9300 . ? C22 C21 1.370(6) . ? C22 C23 1.377(7) . ? C22 H22 0.9300 . ? C38 H38 0.9300 . ? C85 H85 0.9300 . ? C21 N7 1.350(5) . ? C21 H21 0.9300 . ? C23 H23 0.9300 . ? C12 C11 1.363(6) . ? C12 C13 1.369(7) . ? C12 H12 0.9300 . ? N26 O11 1.207(5) . ? N26 O12 1.220(5) . ? N26 C92 1.471(5) . ? C91 C92 1.394(6) . ? C91 C96 1.535(5) . ? C92 C93 1.381(6) . ? C96 O10 1.227(5) . ? C96 O9 1.270(5) . ? C95 C94 1.371(6) . ? C95 H95 0.9300 . ? C93 C94 1.376(6) . ? C93 H93 0.9300 . ? C94 H94 0.9300 . ? C68 C69 1.387(7) . ? C68 H68 0.9300 . ? C49 C50 1.371(6) . ? C49 C48 1.380(7) . ? C49 H49 0.9300 . ? C80 C79 1.364(7) . ? C80 H80 0.9300 . ? C69 H69 0.9300 . ? C78 C79 1.383(7) . ? C78 H78 0.9300 . ? C79 H79 0.9300 . ? C32 H32 0.9300 . ? O9 Ni6 2.039(3) 1_554 ? Ni4 N21 2.060(3) . ? Ni4 N15 2.081(3) . ? Ni4 N18 2.117(3) . ? Ni4 Ni5 2.4395(7) . ? Ni3 N9 2.082(3) . ? Ni3 N3 2.086(3) . ? Ni3 N6 2.107(3) . ? Ni3 N12 2.123(3) . ? Ni3 Ni2 2.4213(7) . ? Ni6 O9 2.039(3) 1_556 ? Ni6 N16 2.076(4) . ? Ni6 N22 2.096(3) . ? Ni6 N13 2.112(3) . ? Ni6 N19 2.119(3) . ? Ni6 Ni5 2.4530(7) . ? Ni5 N20 1.895(3) . ? Ni5 N14 1.897(3) . ? Ni5 N23 1.898(3) . ? Ni5 N17 1.905(3) . ? Ni2 N2 1.891(3) . ? Ni2 N5 1.897(3) . ? Ni2 N11 1.899(3) . ? Ni2 N8 1.901(3) . ? Ni2 Ni1 2.4360(7) . ? Ni1 N7 2.065(3) . ? Ni1 N4 2.089(3) . ? Ni1 N1 2.099(3) . ? Ni1 N10 2.119(3) . ? N5 C16 1.369(5) . ? N5 C15 1.374(5) . ? N20 C65 1.369(5) . ? N23 C75 1.384(5) . ? N2 C5 1.377(5) . ? N2 C6 1.381(5) . ? N8 C26 1.379(5) . ? N8 C25 1.388(5) . ? N14 C46 1.374(5) . ? N14 C45 1.388(5) . ? N16 C51 1.354(5) . ? N16 C55 1.364(5) . ? N17 C55 1.375(5) . ? N17 C56 1.380(5) . ? N3 C10 1.336(5) . ? N3 C6 1.361(5) . ? N6 C16 1.346(5) . ? N6 C20 1.349(5) . ? C16 C17 1.406(6) . ? N15 C50 1.351(5) . ? N15 C46 1.353(5) . ? N18 C60 1.347(5) . ? N18 C56 1.359(5) . ? N9 C30 1.349(5) . ? N9 C26 1.355(5) . ? C48 C47 1.371(6) . ? C48 H48 0.9300 . ? N21 C61 1.357(5) . ? N21 C65 1.364(5) . ? C56 C57 1.404(6) . ? C25 N7 1.350(5) . ? C65 C64 1.408(5) . ? C13 C14 1.374(7) . ? C13 H13 0.9300 . ? C58 C57 1.367(7) . ? C58 C59 1.378(7) . ? C58 H58 0.9300 . ? C53 C54 1.376(7) . ? C53 C52 1.385(7) . ? C53 H53 0.9300 . ? C15 N4 1.365(5) . ? C15 C14 1.404(6) . ? C75 N22 1.359(5) . ? C75 C74 1.402(6) . ? C8 C7 1.361(7) . ? C8 C9 1.380(7) . ? C8 H8 0.9300 . ? C17 C18 1.379(7) . ? C17 H17 0.9300 . ? C43 C42 1.360(7) . ? C43 C44 1.372(6) . ? C43 H43 0.9300 . ? C30 C29 1.366(7) . ? C30 H30 0.9300 . ? C6 C7 1.406(6) . ? C11 N4 1.347(5) . ? C11 H11 0.9300 . ? C27 C28 1.380(7) . ? C27 C26 1.398(6) . ? C27 H27 0.9300 . ? N22 C71 1.350(5) . ? N1 C1 1.342(5) . ? N1 C5 1.350(5) . ? C19 C20 1.366(6) . ? C19 C18 1.382(7) . ? C19 H19 0.9300 . ? C41 N13 1.338(5) . ? C41 C42 1.363(6) . ? C41 H41 0.9300 . ? C3 C4 1.369(6) . ? C3 C2 1.382(7) . ? C3 H3 0.9300 . ? C28 C29 1.374(7) . ? C28 H28 0.9300 . ? C64 C63 1.374(6) . ? C64 H64 0.9300 . ? C45 N13 1.349(5) . ? C45 C44 1.394(6) . ? C46 C47 1.412(6) . ? C59 C60 1.359(6) . ? C59 H59 0.9300 . ? C71 C72 1.363(6) . ? C71 H71 0.9300 . ? C42 H42 0.9300 . ? C60 H60 0.9300 . ? C29 H29 0.9300 . ? C44 H44 0.9300 . ? C5 C4 1.405(5) . ? C61 C62 1.362(6) . ? C61 H61 0.9300 . ? C4 H4 0.9300 . ? C52 C51 1.369(7) . ? C52 H52 0.9300 . ? C50 H50 0.9300 . ? C14 H14 0.9300 . ? C20 H20 0.9300 . ? C62 C63 1.389(6) . ? C62 H62 0.9300 . ? C57 H57 0.9300 . ? C55 C54 1.413(6) . ? C2 C1 1.376(6) . ? C2 H2 0.9300 . ? C9 C10 1.373(7) . ? C9 H9 0.9300 . ? C47 H47 0.9300 . ? C54 H54 0.9300 . ? C74 C73 1.375(6) . ? C74 H74 0.9300 . ? C7 H7 0.9300 . ? C51 H51 0.9300 . ? C18 H18 0.9300 . ? C63 H63 0.9300 . ? C73 C72 1.377(7) . ? C73 H73 0.9300 . ? C1 H1 0.9300 . ? C10 H10 0.9300 . ? C72 H72 0.9300 . ? 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 C81 O1 Ni1 136.3(3) . . ? C89 O7 Ni3 140.7(3) . . ? C80 N24 C76 118.3(4) . . ? C80 N24 Ni4 120.8(3) . . ? C76 N24 Ni4 120.9(3) . . ? C83 C82 C87 117.0(4) . . ? C83 C82 C81 122.1(4) . . ? C87 C82 C81 121.0(4) . . ? N24 C76 N23 116.0(3) . . ? N24 C76 C77 120.0(4) . . ? N23 C76 C77 123.8(4) . . ? C33 C34 C35 119.4(4) . . ? C33 C34 H34 120.3 . . ? C35 C34 H34 120.3 . . ? N19 C66 N20 115.9(3) . . ? N19 C66 C67 120.5(4) . . ? N20 C66 C67 123.3(4) . . ? N12 C40 C39 123.4(4) . . ? N12 C40 H40 118.3 . . ? C39 C40 H40 118.3 . . ? O2 C81 O1 127.3(4) . . ? O2 C81 C82 118.7(4) . . ? O1 C81 C82 113.9(4) . . ? C68 C67 C66 119.8(4) . . ? C68 C67 H67 120.1 . . ? C66 C67 H67 120.1 . . ? N12 C36 N11 115.1(3) . . ? N12 C36 C37 119.7(4) . . ? N11 C36 C37 124.8(4) . . ? N19 C70 C69 123.6(4) . . ? N19 C70 H70 118.2 . . ? C69 C70 H70 118.2 . . ? C34 C33 C32 119.6(4) . . ? C34 C33 H33 120.2 . . ? C32 C33 H33 120.2 . . ? C38 C37 C36 119.4(4) . . ? C38 C37 H37 120.3 . . ? C36 C37 H37 120.3 . . ? C78 C77 C76 120.3(4) . . ? C78 C77 H77 119.9 . . ? C76 C77 H77 119.9 . . ? N10 C31 C32 123.3(4) . . ? N10 C31 H31 118.3 . . ? C32 C31 H31 118.3 . . ? N10 C35 N11 115.7(3) . . ? N10 C35 C34 120.8(4) . . ? N11 C35 C34 123.4(4) . . ? C88 O4 Ni4 138.0(3) . . ? C82 C83 C84 119.8(4) . . ? C82 C83 C88 122.2(4) . . ? C84 C83 C88 118.0(4) . . ? O8 C89 O7 126.8(4) . . ? O8 C89 C90 118.4(4) . . ? O7 C89 C90 114.7(4) . . ? C86 C87 C82 123.7(4) . . ? C86 C87 N25 116.5(4) . . ? C82 C87 N25 119.8(4) . . ? C95 C90 C91 119.2(4) . . ? C95 C90 C89 118.3(4) . . ? C91 C90 C89 122.4(4) . . ? O6 N25 O5 122.6(4) . . ? O6 N25 C87 117.6(4) . . ? O5 N25 C87 119.8(4) . . ? C85 C84 C83 121.2(4) . . ? C85 C84 H84 119.4 . . ? C83 C84 H84 119.4 . . ? C40 C39 C38 117.8(4) . . ? C40 C39 H39 121.1 . . ? C38 C39 H39 121.1 . . ? O4 C88 O3 124.6(4) . . ? O4 C88 C83 118.2(4) . . ? O3 C88 C83 116.7(4) . . ? C85 C86 C87 118.3(4) . . ? C85 C86 H86 120.8 . . ? C87 C86 H86 120.8 . . ? C23 C24 C25 118.7(4) . . ? C23 C24 H24 120.6 . . ? C25 C24 H24 120.6 . . ? C21 C22 C23 117.0(4) . . ? C21 C22 H22 121.5 . . ? C23 C22 H22 121.5 . . ? C39 C38 C37 120.5(4) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C86 C85 C84 119.9(4) . . ? C86 C85 H85 120.0 . . ? C84 C85 H85 120.0 . . ? N7 C21 C22 123.9(4) . . ? N7 C21 H21 118.0 . . ? C22 C21 H21 118.0 . . ? C24 C23 C22 121.2(4) . . ? C24 C23 H23 119.4 . . ? C22 C23 H23 119.4 . . ? C11 C12 C13 118.3(5) . . ? C11 C12 H12 120.8 . . ? C13 C12 H12 120.8 . . ? O11 N26 O12 122.5(4) . . ? O11 N26 C92 119.2(4) . . ? O12 N26 C92 118.1(4) . . ? C92 C91 C90 116.5(4) . . ? C92 C91 C96 121.2(3) . . ? C90 C91 C96 122.2(4) . . ? C93 C92 C91 123.8(4) . . ? C93 C92 N26 116.0(4) . . ? C91 C92 N26 120.2(4) . . ? O10 C96 O9 128.4(4) . . ? O10 C96 C91 116.0(4) . . ? O9 C96 C91 115.6(4) . . ? C94 C95 C90 122.8(4) . . ? C94 C95 H95 118.6 . . ? C90 C95 H95 118.6 . . ? C94 C93 C92 119.1(4) . . ? C94 C93 H93 120.4 . . ? C92 C93 H93 120.4 . . ? C95 C94 C93 118.6(4) . . ? C95 C94 H94 120.7 . . ? C93 C94 H94 120.7 . . ? C67 C68 C69 119.6(4) . . ? C67 C68 H68 120.2 . . ? C69 C68 H68 120.2 . . ? C50 C49 C48 118.4(4) . . ? C50 C49 H49 120.8 . . ? C48 C49 H49 120.8 . . ? N24 C80 C79 123.9(4) . . ? N24 C80 H80 118.0 . . ? C79 C80 H80 118.0 . . ? C70 C69 C68 118.3(4) . . ? C70 C69 H69 120.8 . . ? C68 C69 H69 120.8 . . ? C77 C78 C79 118.7(5) . . ? C77 C78 H78 120.6 . . ? C79 C78 H78 120.6 . . ? C80 C79 C78 118.7(4) . . ? C80 C79 H79 120.6 . . ? C78 C79 H79 120.6 . . ? C31 C32 C33 118.3(4) . . ? C31 C32 H32 120.9 . . ? C33 C32 H32 120.9 . . ? C96 O9 Ni6 135.3(3) . 1_554 ? O4 Ni4 N21 99.86(13) . . ? O4 Ni4 N15 95.05(13) . . ? N21 Ni4 N15 165.07(13) . . ? O4 Ni4 N24 108.20(13) . . ? N21 Ni4 N24 87.17(13) . . ? N15 Ni4 N24 87.37(13) . . ? O4 Ni4 N18 88.75(13) . . ? N21 Ni4 N18 89.61(13) . . ? N15 Ni4 N18 91.57(13) . . ? N24 Ni4 N18 163.05(13) . . ? O4 Ni4 Ni5 169.59(10) . . ? N21 Ni4 Ni5 82.71(9) . . ? N15 Ni4 Ni5 82.77(9) . . ? N24 Ni4 Ni5 81.93(9) . . ? N18 Ni4 Ni5 81.16(9) . . ? O7 Ni3 N9 91.04(13) . . ? O7 Ni3 N3 103.10(13) . . ? N9 Ni3 N3 165.71(13) . . ? O7 Ni3 N6 105.37(12) . . ? N9 Ni3 N6 92.00(13) . . ? N3 Ni3 N6 86.26(13) . . ? O7 Ni3 N12 91.78(12) . . ? N9 Ni3 N12 85.58(13) . . ? N3 Ni3 N12 91.87(13) . . ? N6 Ni3 N12 162.73(13) . . ? O7 Ni3 Ni2 170.14(9) . . ? N9 Ni3 Ni2 83.07(9) . . ? N3 Ni3 Ni2 82.65(9) . . ? N6 Ni3 Ni2 82.81(9) . . ? N12 Ni3 Ni2 79.93(9) . . ? O9 Ni6 N16 100.33(13) 1_556 . ? O9 Ni6 N22 93.67(12) 1_556 . ? N16 Ni6 N22 165.97(13) . . ? O9 Ni6 N13 104.72(12) 1_556 . ? N16 Ni6 N13 90.43(13) . . ? N22 Ni6 N13 86.87(13) . . ? O9 Ni6 N19 92.26(12) 1_556 . ? N16 Ni6 N19 89.16(13) . . ? N22 Ni6 N19 89.38(13) . . ? N13 Ni6 N19 162.80(13) . . ? O9 Ni6 Ni5 172.80(9) 1_556 . ? N16 Ni6 Ni5 83.80(9) . . ? N22 Ni6 Ni5 82.18(9) . . ? N13 Ni6 Ni5 81.02(9) . . ? N19 Ni6 Ni5 81.84(9) . . ? N20 Ni5 N14 178.42(14) . . ? N20 Ni5 N23 89.46(14) . . ? N14 Ni5 N23 89.77(14) . . ? N20 Ni5 N17 90.74(14) . . ? N14 Ni5 N17 90.04(14) . . ? N23 Ni5 N17 179.18(14) . . ? N20 Ni5 Ni4 88.75(9) . . ? N14 Ni5 Ni4 89.87(10) . . ? N23 Ni5 Ni4 90.34(10) . . ? N17 Ni5 Ni4 90.45(10) . . ? N20 Ni5 Ni6 90.55(9) . . ? N14 Ni5 Ni6 90.84(10) . . ? N23 Ni5 Ni6 90.41(10) . . ? N17 Ni5 Ni6 88.80(10) . . ? Ni4 Ni5 Ni6 178.96(3) . . ? N2 Ni2 N5 89.75(14) . . ? N2 Ni2 N11 89.09(14) . . ? N5 Ni2 N11 178.70(14) . . ? N2 Ni2 N8 179.51(14) . . ? N5 Ni2 N8 89.89(14) . . ? N11 Ni2 N8 91.28(14) . . ? N2 Ni2 Ni3 90.45(10) . . ? N5 Ni2 Ni3 88.53(10) . . ? N11 Ni2 Ni3 90.89(10) . . ? N8 Ni2 Ni3 89.86(10) . . ? N2 Ni2 Ni1 90.71(10) . . ? N5 Ni2 Ni1 89.98(10) . . ? N11 Ni2 Ni1 90.63(10) . . ? N8 Ni2 Ni1 88.97(10) . . ? Ni3 Ni2 Ni1 178.10(3) . . ? O1 Ni1 N7 102.67(12) . . ? O1 Ni1 N4 102.97(12) . . ? N7 Ni1 N4 89.00(13) . . ? O1 Ni1 N1 93.11(12) . . ? N7 Ni1 N1 164.19(13) . . ? N4 Ni1 N1 88.39(13) . . ? O1 Ni1 N10 92.80(12) . . ? N7 Ni1 N10 88.88(13) . . ? N4 Ni1 N10 164.17(13) . . ? N1 Ni1 N10 89.40(13) . . ? O1 Ni1 Ni2 172.14(9) . . ? N7 Ni1 Ni2 83.13(9) . . ? N4 Ni1 Ni2 82.25(9) . . ? N1 Ni1 Ni2 81.07(9) . . ? N10 Ni1 Ni2 81.93(9) . . ? C16 N5 C15 122.5(3) . . ? C16 N5 Ni2 118.8(3) . . ? C15 N5 Ni2 118.7(3) . . ? C65 N20 C66 122.0(3) . . ? C65 N20 Ni5 119.9(2) . . ? C66 N20 Ni5 118.0(3) . . ? C36 N11 C35 123.2(3) . . ? C36 N11 Ni2 117.9(3) . . ? C35 N11 Ni2 118.8(3) . . ? C70 N19 C66 118.1(4) . . ? C70 N19 Ni6 120.4(3) . . ? C66 N19 Ni6 121.1(2) . . ? C76 N23 C75 121.4(3) . . ? C76 N23 Ni5 118.3(3) . . ? C75 N23 Ni5 120.1(3) . . ? C5 N2 C6 123.1(3) . . ? C5 N2 Ni2 117.6(3) . . ? C6 N2 Ni2 119.0(3) . . ? C26 N8 C25 122.3(3) . . ? C26 N8 Ni2 119.7(3) . . ? C25 N8 Ni2 118.0(3) . . ? C46 N14 C45 122.3(3) . . ? C46 N14 Ni5 120.5(3) . . ? C45 N14 Ni5 116.7(3) . . ? C51 N16 C55 118.9(4) . . ? C51 N16 Ni6 121.1(3) . . ? C55 N16 Ni6 120.0(3) . . ? C55 N17 C56 121.6(4) . . ? C55 N17 Ni5 120.4(3) . . ? C56 N17 Ni5 117.6(3) . . ? C10 N3 C6 118.6(4) . . ? C10 N3 Ni3 120.7(3) . . ? C6 N3 Ni3 120.7(3) . . ? C16 N6 C20 119.0(4) . . ? C16 N6 Ni3 119.1(3) . . ? C20 N6 Ni3 121.6(3) . . ? N6 C16 N5 116.2(4) . . ? N6 C16 C17 120.2(4) . . ? N5 C16 C17 123.3(4) . . ? C50 N15 C46 119.1(4) . . ? C50 N15 Ni4 119.9(3) . . ? C46 N15 Ni4 120.5(3) . . ? C31 N10 C35 118.4(4) . . ? C31 N10 Ni1 120.3(3) . . ? C35 N10 Ni1 121.3(3) . . ? C60 N18 C56 118.2(4) . . ? C60 N18 Ni4 120.0(3) . . ? C56 N18 Ni4 121.5(3) . . ? C30 N9 C26 118.0(4) . . ? C30 N9 Ni3 121.1(3) . . ? C26 N9 Ni3 120.8(3) . . ? C47 C48 C49 119.9(4) . . ? C47 C48 H48 120.0 . . ? C49 C48 H48 120.0 . . ? C61 N21 C65 119.1(3) . . ? C61 N21 Ni4 120.6(3) . . ? C65 N21 Ni4 120.3(3) . . ? N18 C56 N17 115.3(4) . . ? N18 C56 C57 120.2(4) . . ? N17 C56 C57 124.1(4) . . ? N7 C25 N8 116.2(3) . . ? N7 C25 C24 120.7(4) . . ? N8 C25 C24 123.0(4) . . ? N21 C65 N20 115.8(3) . . ? N21 C65 C64 119.0(4) . . ? N20 C65 C64 125.1(4) . . ? C12 C13 C14 120.1(5) . . ? C12 C13 H13 120.0 . . ? C14 C13 H13 120.0 . . ? C57 C58 C59 120.3(5) . . ? C57 C58 H58 119.8 . . ? C59 C58 H58 119.8 . . ? C21 N7 C25 118.3(3) . . ? C21 N7 Ni1 120.9(3) . . ? C25 N7 Ni1 120.7(2) . . ? C54 C53 C52 119.5(5) . . ? C54 C53 H53 120.3 . . ? C52 C53 H53 120.3 . . ? N4 C15 N5 116.2(3) . . ? N4 C15 C14 120.1(4) . . ? N5 C15 C14 123.6(4) . . ? N22 C75 N23 115.7(4) . . ? N22 C75 C74 119.9(4) . . ? N23 C75 C74 124.3(4) . . ? C7 C8 C9 119.9(5) . . ? C7 C8 H8 120.1 . . ? C9 C8 H8 120.1 . . ? C18 C17 C16 119.8(5) . . ? C18 C17 H17 120.1 . . ? C16 C17 H17 120.1 . . ? C42 C43 C44 120.4(4) . . ? C42 C43 H43 119.8 . . ? C44 C43 H43 119.8 . . ? N9 C30 C29 124.3(4) . . ? N9 C30 H30 117.8 . . ? C29 C30 H30 117.8 . . ? N3 C6 N2 116.0(4) . . ? N3 C6 C7 119.9(4) . . ? N2 C6 C7 123.9(4) . . ? N4 C11 C12 123.8(5) . . ? N4 C11 H11 118.1 . . ? C12 C11 H11 118.1 . . ? C11 N4 C15 118.2(4) . . ? C11 N4 Ni1 121.3(3) . . ? C15 N4 Ni1 120.5(3) . . ? C28 C27 C26 120.0(5) . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C71 N22 C75 118.4(4) . . ? C71 N22 Ni6 119.7(3) . . ? C75 N22 Ni6 121.8(3) . . ? C1 N1 C5 119.0(3) . . ? C1 N1 Ni1 118.9(3) . . ? C5 N1 Ni1 121.8(3) . . ? C20 C19 C18 118.7(4) . . ? C20 C19 H19 120.7 . . ? C18 C19 H19 120.7 . . ? N13 C41 C42 124.2(4) . . ? N13 C41 H41 117.9 . . ? C42 C41 H41 117.9 . . ? C4 C3 C2 119.9(4) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C29 C28 C27 119.5(5) . . ? C29 C28 H28 120.2 . . ? C27 C28 H28 120.2 . . ? C63 C64 C65 120.7(4) . . ? C63 C64 H64 119.7 . . ? C65 C64 H64 119.7 . . ? N13 C45 N14 115.6(3) . . ? N13 C45 C44 120.9(4) . . ? N14 C45 C44 123.2(4) . . ? N15 C46 N14 116.5(3) . . ? N15 C46 C47 120.0(4) . . ? N14 C46 C47 123.5(4) . . ? C60 C59 C58 117.8(5) . . ? C60 C59 H59 121.1 . . ? C58 C59 H59 121.1 . . ? N22 C71 C72 123.6(4) . . ? N22 C71 H71 118.2 . . ? C72 C71 H71 118.2 . . ? C40 N12 C36 118.8(3) . . ? C40 N12 Ni3 119.9(3) . . ? C36 N12 Ni3 121.2(3) . . ? C43 C42 C41 117.7(4) . . ? C43 C42 H42 121.1 . . ? C41 C42 H42 121.1 . . ? N18 C60 C59 124.1(4) . . ? N18 C60 H60 117.9 . . ? C59 C60 H60 117.9 . . ? C30 C29 C28 117.9(5) . . ? C30 C29 H29 121.1 . . ? C28 C29 H29 121.1 . . ? C43 C44 C45 118.9(4) . . ? C43 C44 H44 120.6 . . ? C45 C44 H44 120.6 . . ? N1 C5 N2 115.7(3) . . ? N1 C5 C4 120.3(4) . . ? N2 C5 C4 123.6(4) . . ? N21 C61 C62 123.3(4) . . ? N21 C61 H61 118.3 . . ? C62 C61 H61 118.3 . . ? C3 C4 C5 119.6(4) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C41 N13 C45 117.8(4) . . ? C41 N13 Ni6 119.3(3) . . ? C45 N13 Ni6 122.3(3) . . ? C51 C52 C53 118.8(5) . . ? C51 C52 H52 120.6 . . ? C53 C52 H52 120.6 . . ? N15 C50 C49 122.9(5) . . ? N15 C50 H50 118.5 . . ? C49 C50 H50 118.5 . . ? C13 C14 C15 119.5(5) . . ? C13 C14 H14 120.3 . . ? C15 C14 H14 120.3 . . ? N6 C20 C19 123.2(5) . . ? N6 C20 H20 118.4 . . ? C19 C20 H20 118.4 . . ? C61 C62 C63 118.5(4) . . ? C61 C62 H62 120.8 . . ? C63 C62 H62 120.8 . . ? C58 C57 C56 119.4(5) . . ? C58 C57 H57 120.3 . . ? C56 C57 H57 120.3 . . ? N16 C55 N17 116.6(4) . . ? N16 C55 C54 119.8(4) . . ? N17 C55 C54 123.5(4) . . ? C1 C2 C3 118.0(4) . . ? C1 C2 H2 121.0 . . ? C3 C2 H2 121.0 . . ? C10 C9 C8 117.9(5) . . ? C10 C9 H9 121.1 . . ? C8 C9 H9 121.1 . . ? C48 C47 C46 119.5(5) . . ? C48 C47 H47 120.3 . . ? C46 C47 H47 120.3 . . ? C53 C54 C55 119.9(5) . . ? C53 C54 H54 120.0 . . ? C55 C54 H54 120.0 . . ? C73 C74 C75 120.2(4) . . ? C73 C74 H74 119.9 . . ? C75 C74 H74 119.9 . . ? C8 C7 C6 120.0(5) . . ? C8 C7 H7 120.0 . . ? C6 C7 H7 120.0 . . ? N9 C26 N8 115.8(4) . . ? N9 C26 C27 120.2(4) . . ? N8 C26 C27 123.8(4) . . ? N16 C51 C52 123.1(5) . . ? N16 C51 H51 118.4 . . ? C52 C51 H51 118.4 . . ? C17 C18 C19 119.1(5) . . ? C17 C18 H18 120.4 . . ? C19 C18 H18 120.4 . . ? C64 C63 C62 119.1(4) . . ? C64 C63 H63 120.4 . . ? C62 C63 H63 120.4 . . ? C74 C73 C72 119.2(5) . . ? C74 C73 H73 120.4 . . ? C72 C73 H73 120.4 . . ? N1 C1 C2 123.3(4) . . ? N1 C1 H1 118.4 . . ? C2 C1 H1 118.4 . . ? N3 C10 C9 123.8(5) . . ? N3 C10 H10 118.1 . . ? C9 C10 H10 118.1 . . ? C71 C72 C73 118.6(4) . . ? C71 C72 H72 120.7 . . ? C73 C72 H72 120.7 . . ? 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 C80 N24 C76 N23 -177.2(4) . . . . ? Ni4 N24 C76 N23 1.1(5) . . . . ? C80 N24 C76 C77 -1.7(6) . . . . ? Ni4 N24 C76 C77 176.5(3) . . . . ? Ni1 O1 C81 O2 3.7(7) . . . . ? Ni1 O1 C81 C82 -178.6(2) . . . . ? C83 C82 C81 O2 -85.1(5) . . . . ? C87 C82 C81 O2 94.8(5) . . . . ? C83 C82 C81 O1 97.0(5) . . . . ? C87 C82 C81 O1 -83.2(5) . . . . ? N19 C66 C67 C68 2.6(7) . . . . ? N20 C66 C67 C68 176.9(4) . . . . ? C35 C34 C33 C32 3.0(6) . . . . ? N12 C36 C37 C38 4.6(6) . . . . ? N11 C36 C37 C38 -167.8(4) . . . . ? N24 C76 C77 C78 2.8(7) . . . . ? N23 C76 C77 C78 177.9(5) . . . . ? C33 C34 C35 N10 -4.4(6) . . . . ? C33 C34 C35 N11 179.0(4) . . . . ? C87 C82 C83 C84 -3.1(6) . . . . ? C81 C82 C83 C84 176.8(4) . . . . ? C87 C82 C83 C88 176.1(4) . . . . ? C81 C82 C83 C88 -4.1(6) . . . . ? Ni3 O7 C89 O8 1.1(8) . . . . ? Ni3 O7 C89 C90 -176.7(3) . . . . ? C83 C82 C87 C86 3.0(6) . . . . ? C81 C82 C87 C86 -176.9(4) . . . . ? C83 C82 C87 N25 -177.2(4) . . . . ? C81 C82 C87 N25 3.0(6) . . . . ? O8 C89 C90 C95 -145.5(4) . . . . ? O7 C89 C90 C95 32.5(6) . . . . ? O8 C89 C90 C91 30.6(6) . . . . ? O7 C89 C90 C91 -151.4(4) . . . . ? C86 C87 N25 O6 -25.3(6) . . . . ? C82 C87 N25 O6 154.8(5) . . . . ? C86 C87 N25 O5 154.3(4) . . . . ? C82 C87 N25 O5 -25.5(6) . . . . ? C82 C83 C84 C85 1.4(7) . . . . ? C88 C83 C84 C85 -177.8(4) . . . . ? N12 C40 C39 C38 0.3(7) . . . . ? Ni4 O4 C88 O3 -14.7(9) . . . . ? Ni4 O4 C88 C83 173.7(3) . . . . ? C82 C83 C88 O4 -170.0(4) . . . . ? C84 C83 C88 O4 9.2(7) . . . . ? C82 C83 C88 O3 17.8(7) . . . . ? C84 C83 C88 O3 -163.1(5) . . . . ? C82 C87 C86 C85 -1.0(7) . . . . ? N25 C87 C86 C85 179.1(4) . . . . ? C40 C39 C38 C37 -3.3(7) . . . . ? C36 C37 C38 C39 0.9(7) . . . . ? C87 C86 C85 C84 -0.8(7) . . . . ? C83 C84 C85 C86 0.6(7) . . . . ? C23 C22 C21 N7 -1.7(8) . . . . ? C25 C24 C23 C22 0.1(8) . . . . ? C21 C22 C23 C24 1.0(8) . . . . ? C95 C90 C91 C92 0.8(6) . . . . ? C89 C90 C91 C92 -175.3(4) . . . . ? C95 C90 C91 C96 176.1(4) . . . . ? C89 C90 C91 C96 0.0(6) . . . . ? C90 C91 C92 C93 2.3(6) . . . . ? C96 C91 C92 C93 -173.1(4) . . . . ? C90 C91 C92 N26 -175.5(4) . . . . ? C96 C91 C92 N26 9.2(6) . . . . ? O11 N26 C92 C93 -144.7(5) . . . . ? O12 N26 C92 C93 30.8(6) . . . . ? O11 N26 C92 C91 33.2(6) . . . . ? O12 N26 C92 C91 -151.3(4) . . . . ? C92 C91 C96 O10 69.8(5) . . . . ? C90 C91 C96 O10 -105.2(5) . . . . ? C92 C91 C96 O9 -108.2(4) . . . . ? C90 C91 C96 O9 76.7(5) . . . . ? C91 C90 C95 C94 -3.4(7) . . . . ? C89 C90 C95 C94 172.8(4) . . . . ? C91 C92 C93 C94 -2.9(7) . . . . ? N26 C92 C93 C94 175.0(4) . . . . ? C90 C95 C94 C93 2.8(7) . . . . ? C92 C93 C94 C95 0.3(7) . . . . ? C66 C67 C68 C69 -1.9(7) . . . . ? C76 N24 C80 C79 -0.3(7) . . . . ? Ni4 N24 C80 C79 -178.6(4) . . . . ? N19 C70 C69 C68 1.9(8) . . . . ? C67 C68 C69 C70 -0.3(8) . . . . ? C76 C77 C78 C79 -1.8(8) . . . . ? N24 C80 C79 C78 1.3(9) . . . . ? C77 C78 C79 C80 -0.2(9) . . . . ? N10 C31 C32 C33 -1.9(7) . . . . ? C34 C33 C32 C31 0.0(7) . . . . ? O10 C96 O9 Ni6 -10.3(7) . . . 1_554 ? C91 C96 O9 Ni6 167.5(3) . . . 1_554 ? C88 O4 Ni4 N21 73.3(5) . . . . ? C88 O4 Ni4 N15 -105.8(5) . . . . ? C88 O4 Ni4 N24 -16.9(5) . . . . ? C88 O4 Ni4 N18 162.7(5) . . . . ? C88 O4 Ni4 Ni5 176.8(4) . . . . ? C80 N24 Ni4 O4 -19.6(4) . . . . ? C76 N24 Ni4 O4 162.1(3) . . . . ? C80 N24 Ni4 N21 -119.1(4) . . . . ? C76 N24 Ni4 N21 62.7(3) . . . . ? C80 N24 Ni4 N15 74.8(4) . . . . ? C76 N24 Ni4 N15 -103.4(3) . . . . ? C80 N24 Ni4 N18 161.6(4) . . . . ? C76 N24 Ni4 N18 -16.6(6) . . . . ? C80 N24 Ni4 Ni5 157.9(4) . . . . ? C76 N24 Ni4 Ni5 -20.3(3) . . . . ? C89 O7 Ni3 N9 -134.0(5) . . . . ? C89 O7 Ni3 N3 48.0(5) . . . . ? C89 O7 Ni3 N6 -41.6(5) . . . . ? C89 O7 Ni3 N12 140.4(5) . . . . ? O4 Ni4 Ni5 N20 -79.3(5) . . . . ? N21 Ni4 Ni5 N20 25.73(14) . . . . ? N15 Ni4 Ni5 N20 -157.75(14) . . . . ? N24 Ni4 Ni5 N20 113.90(13) . . . . ? N18 Ni4 Ni5 N20 -65.01(14) . . . . ? O4 Ni4 Ni5 N14 101.5(5) . . . . ? N21 Ni4 Ni5 N14 -153.49(14) . . . . ? N15 Ni4 Ni5 N14 23.03(14) . . . . ? N24 Ni4 Ni5 N14 -65.33(14) . . . . ? N18 Ni4 Ni5 N14 115.76(14) . . . . ? O4 Ni4 Ni5 N23 -168.7(5) . . . . ? N21 Ni4 Ni5 N23 -63.72(13) . . . . ? N15 Ni4 Ni5 N23 112.80(13) . . . . ? N24 Ni4 Ni5 N23 24.44(13) . . . . ? N18 Ni4 Ni5 N23 -154.46(13) . . . . ? O4 Ni4 Ni5 N17 11.4(5) . . . . ? N21 Ni4 Ni5 N17 116.47(13) . . . . ? N15 Ni4 Ni5 N17 -67.01(14) . . . . ? N24 Ni4 Ni5 N17 -155.37(13) . . . . ? N18 Ni4 Ni5 N17 25.72(14) . . . . ? N16 Ni6 Ni5 N20 113.58(14) . . . . ? N22 Ni6 Ni5 N20 -66.95(13) . . . . ? N13 Ni6 Ni5 N20 -154.99(14) . . . . ? N19 Ni6 Ni5 N20 23.55(14) . . . . ? N16 Ni6 Ni5 N14 -67.17(14) . . . . ? N22 Ni6 Ni5 N14 112.30(14) . . . . ? N13 Ni6 Ni5 N14 24.25(14) . . . . ? N19 Ni6 Ni5 N14 -157.21(14) . . . . ? N16 Ni6 Ni5 N23 -156.95(13) . . . . ? N22 Ni6 Ni5 N23 22.52(13) . . . . ? N13 Ni6 Ni5 N23 -65.53(14) . . . . ? N19 Ni6 Ni5 N23 113.01(13) . . . . ? N16 Ni6 Ni5 N17 22.85(14) . . . . ? N22 Ni6 Ni5 N17 -157.68(13) . . . . ? N13 Ni6 Ni5 N17 114.28(14) . . . . ? N19 Ni6 Ni5 N17 -67.18(14) . . . . ? N9 Ni3 Ni2 N2 156.17(14) . . . . ? N3 Ni3 Ni2 N2 -23.88(13) . . . . ? N6 Ni3 Ni2 N2 63.26(14) . . . . ? N12 Ni3 Ni2 N2 -117.10(13) . . . . ? N9 Ni3 Ni2 N5 66.44(14) . . . . ? N3 Ni3 Ni2 N5 -113.62(14) . . . . ? N6 Ni3 Ni2 N5 -26.48(14) . . . . ? N12 Ni3 Ni2 N5 153.16(14) . . . . ? N9 Ni3 Ni2 N11 -114.73(14) . . . . ? N3 Ni3 Ni2 N11 65.22(13) . . . . ? N6 Ni3 Ni2 N11 152.35(14) . . . . ? N12 Ni3 Ni2 N11 -28.01(14) . . . . ? N9 Ni3 Ni2 N8 -23.45(14) . . . . ? N3 Ni3 Ni2 N8 156.49(13) . . . . ? N6 Ni3 Ni2 N8 -116.37(14) . . . . ? N12 Ni3 Ni2 N8 63.27(13) . . . . ? C81 O1 Ni1 N7 38.7(4) . . . . ? C81 O1 Ni1 N4 -53.2(4) . . . . ? C81 O1 Ni1 N1 -142.3(4) . . . . ? C81 O1 Ni1 N10 128.2(4) . . . . ? N2 Ni2 Ni1 N7 155.31(14) . . . . ? N5 Ni2 Ni1 N7 -114.94(14) . . . . ? N11 Ni2 Ni1 N7 66.21(14) . . . . ? N8 Ni2 Ni1 N7 -25.06(14) . . . . ? N2 Ni2 Ni1 N4 -114.77(13) . . . . ? N5 Ni2 Ni1 N4 -25.02(14) . . . . ? N11 Ni2 Ni1 N4 156.13(14) . . . . ? N8 Ni2 Ni1 N4 64.86(14) . . . . ? N2 Ni2 Ni1 N1 -25.20(14) . . . . ? N5 Ni2 Ni1 N1 64.55(14) . . . . ? N11 Ni2 Ni1 N1 -114.29(14) . . . . ? N8 Ni2 Ni1 N1 154.44(14) . . . . ? N2 Ni2 Ni1 N10 65.47(13) . . . . ? N5 Ni2 Ni1 N10 155.22(13) . . . . ? N11 Ni2 Ni1 N10 -23.63(13) . . . . ? N8 Ni2 Ni1 N10 -114.90(13) . . . . ? N2 Ni2 N5 C16 -51.5(3) . . . . ? N8 Ni2 N5 C16 128.8(3) . . . . ? Ni3 Ni2 N5 C16 38.9(3) . . . . ? Ni1 Ni2 N5 C16 -142.2(3) . . . . ? N2 Ni2 N5 C15 125.9(3) . . . . ? N8 Ni2 N5 C15 -53.8(3) . . . . ? Ni3 Ni2 N5 C15 -143.6(3) . . . . ? Ni1 Ni2 N5 C15 35.2(3) . . . . ? N19 C66 N20 C65 -152.4(4) . . . . ? C67 C66 N20 C65 33.0(6) . . . . ? N19 C66 N20 Ni5 31.2(4) . . . . ? C67 C66 N20 Ni5 -143.4(4) . . . . ? N23 Ni5 N20 C65 56.2(3) . . . . ? N17 Ni5 N20 C65 -124.6(3) . . . . ? Ni4 Ni5 N20 C65 -34.1(3) . . . . ? Ni6 Ni5 N20 C65 146.6(3) . . . . ? N23 Ni5 N20 C66 -127.3(3) . . . . ? N17 Ni5 N20 C66 51.9(3) . . . . ? Ni4 Ni5 N20 C66 142.3(3) . . . . ? Ni6 Ni5 N20 C66 -36.9(3) . . . . ? N12 C36 N11 C35 160.5(3) . . . . ? C37 C36 N11 C35 -26.8(6) . . . . ? N12 C36 N11 Ni2 -22.8(4) . . . . ? C37 C36 N11 Ni2 149.9(3) . . . . ? N10 C35 N11 C36 149.4(4) . . . . ? C34 C35 N11 C36 -33.8(5) . . . . ? N10 C35 N11 Ni2 -27.3(4) . . . . ? C34 C35 N11 Ni2 149.5(3) . . . . ? N2 Ni2 N11 C36 127.7(3) . . . . ? N8 Ni2 N11 C36 -52.7(3) . . . . ? Ni3 Ni2 N11 C36 37.2(3) . . . . ? Ni1 Ni2 N11 C36 -141.6(3) . . . . ? N2 Ni2 N11 C35 -55.5(3) . . . . ? N8 Ni2 N11 C35 124.2(3) . . . . ? Ni3 Ni2 N11 C35 -145.9(3) . . . . ? Ni1 Ni2 N11 C35 35.2(3) . . . . ? C69 C70 N19 C66 -1.2(7) . . . . ? C69 C70 N19 Ni6 -174.0(4) . . . . ? N20 C66 N19 C70 -175.8(4) . . . . ? C67 C66 N19 C70 -1.0(6) . . . . ? N20 C66 N19 Ni6 -3.0(5) . . . . ? C67 C66 N19 Ni6 171.7(3) . . . . ? O9 Ni6 N19 C70 -29.0(3) 1_556 . . . ? N16 Ni6 N19 C70 71.3(3) . . . . ? N22 Ni6 N19 C70 -122.6(3) . . . . ? N13 Ni6 N19 C70 160.1(4) . . . . ? Ni5 Ni6 N19 C70 155.2(3) . . . . ? O9 Ni6 N19 C66 158.5(3) 1_556 . . . ? N16 Ni6 N19 C66 -101.2(3) . . . . ? N22 Ni6 N19 C66 64.8(3) . . . . ? N13 Ni6 N19 C66 -12.5(7) . . . . ? Ni5 Ni6 N19 C66 -17.4(3) . . . . ? N24 C76 N23 C75 -156.1(4) . . . . ? C77 C76 N23 C75 28.6(6) . . . . ? N24 C76 N23 Ni5 28.2(5) . . . . ? C77 C76 N23 Ni5 -147.1(4) . . . . ? N20 Ni5 N23 C76 -125.0(3) . . . . ? N14 Ni5 N23 C76 53.6(3) . . . . ? Ni4 Ni5 N23 C76 -36.2(3) . . . . ? Ni6 Ni5 N23 C76 144.5(3) . . . . ? N20 Ni5 N23 C75 59.3(3) . . . . ? N14 Ni5 N23 C75 -122.1(3) . . . . ? Ni4 Ni5 N23 C75 148.0(3) . . . . ? Ni6 Ni5 N23 C75 -31.3(3) . . . . ? N5 Ni2 N2 C5 -53.1(3) . . . . ? N11 Ni2 N2 C5 127.5(3) . . . . ? Ni3 Ni2 N2 C5 -141.7(3) . . . . ? Ni1 Ni2 N2 C5 36.8(3) . . . . ? N5 Ni2 N2 C6 122.0(3) . . . . ? N11 Ni2 N2 C6 -57.4(3) . . . . ? Ni3 Ni2 N2 C6 33.4(3) . . . . ? Ni1 Ni2 N2 C6 -148.1(3) . . . . ? N5 Ni2 N8 C26 -55.8(3) . . . . ? N11 Ni2 N8 C26 123.6(3) . . . . ? Ni3 Ni2 N8 C26 32.7(3) . . . . ? Ni1 Ni2 N8 C26 -145.8(3) . . . . ? N5 Ni2 N8 C25 126.6(3) . . . . ? N11 Ni2 N8 C25 -54.0(3) . . . . ? Ni3 Ni2 N8 C25 -144.9(3) . . . . ? Ni1 Ni2 N8 C25 36.6(3) . . . . ? N23 Ni5 N14 C46 -119.6(3) . . . . ? N17 Ni5 N14 C46 61.2(3) . . . . ? Ni4 Ni5 N14 C46 -29.3(3) . . . . ? Ni6 Ni5 N14 C46 150.0(3) . . . . ? N23 Ni5 N14 C45 52.0(3) . . . . ? N17 Ni5 N14 C45 -127.2(3) . . . . ? Ni4 Ni5 N14 C45 142.4(3) . . . . ? Ni6 Ni5 N14 C45 -38.4(3) . . . . ? O9 Ni6 N16 C51 -26.2(3) 1_556 . . . ? N22 Ni6 N16 C51 157.6(5) . . . . ? N13 Ni6 N16 C51 78.9(3) . . . . ? N19 Ni6 N16 C51 -118.3(3) . . . . ? Ni5 Ni6 N16 C51 159.8(3) . . . . ? O9 Ni6 N16 C55 153.2(3) 1_556 . . . ? N22 Ni6 N16 C55 -23.0(7) . . . . ? N13 Ni6 N16 C55 -101.7(3) . . . . ? N19 Ni6 N16 C55 61.1(3) . . . . ? Ni5 Ni6 N16 C55 -20.8(3) . . . . ? N20 Ni5 N17 C55 -122.8(3) . . . . ? N14 Ni5 N17 C55 58.6(3) . . . . ? Ni4 Ni5 N17 C55 148.5(3) . . . . ? Ni6 Ni5 N17 C55 -32.2(3) . . . . ? N20 Ni5 N17 C56 50.4(3) . . . . ? N14 Ni5 N17 C56 -128.2(3) . . . . ? Ni4 Ni5 N17 C56 -38.4(3) . . . . ? Ni6 Ni5 N17 C56 140.9(3) . . . . ? O7 Ni3 N3 C10 13.3(3) . . . . ? N9 Ni3 N3 C10 -158.3(5) . . . . ? N6 Ni3 N3 C10 118.3(3) . . . . ? N12 Ni3 N3 C10 -78.9(3) . . . . ? Ni2 Ni3 N3 C10 -158.5(3) . . . . ? O7 Ni3 N3 C6 -166.5(3) . . . . ? N9 Ni3 N3 C6 21.9(7) . . . . ? N6 Ni3 N3 C6 -61.6(3) . . . . ? N12 Ni3 N3 C6 101.2(3) . . . . ? Ni2 Ni3 N3 C6 21.6(3) . . . . ? O7 Ni3 N6 C16 -151.7(3) . . . . ? N9 Ni3 N6 C16 -60.1(3) . . . . ? N3 Ni3 N6 C16 105.7(3) . . . . ? N12 Ni3 N6 C16 21.5(6) . . . . ? Ni2 Ni3 N6 C16 22.7(3) . . . . ? O7 Ni3 N6 C20 34.8(4) . . . . ? N9 Ni3 N6 C20 126.4(4) . . . . ? N3 Ni3 N6 C20 -67.8(4) . . . . ? N12 Ni3 N6 C20 -152.1(4) . . . . ? Ni2 Ni3 N6 C20 -150.9(3) . . . . ? C20 N6 C16 N5 171.6(4) . . . . ? Ni3 N6 C16 N5 -2.1(5) . . . . ? C20 N6 C16 C17 -2.6(7) . . . . ? Ni3 N6 C16 C17 -176.3(4) . . . . ? C15 N5 C16 N6 152.8(4) . . . . ? Ni2 N5 C16 N6 -29.9(5) . . . . ? C15 N5 C16 C17 -33.2(7) . . . . ? Ni2 N5 C16 C17 144.1(4) . . . . ? O4 Ni4 N15 C50 -6.2(3) . . . . ? N21 Ni4 N15 C50 177.1(4) . . . . ? N24 Ni4 N15 C50 -114.3(3) . . . . ? N18 Ni4 N15 C50 82.7(3) . . . . ? Ni5 Ni4 N15 C50 163.5(3) . . . . ? O4 Ni4 N15 C46 165.9(3) . . . . ? N21 Ni4 N15 C46 -10.9(7) . . . . ? N24 Ni4 N15 C46 57.8(3) . . . . ? N18 Ni4 N15 C46 -105.3(3) . . . . ? Ni5 Ni4 N15 C46 -24.4(3) . . . . ? C32 C31 N10 C35 0.6(6) . . . . ? C32 C31 N10 Ni1 -178.9(3) . . . . ? N11 C35 N10 C31 179.4(3) . . . . ? C34 C35 N10 C31 2.5(5) . . . . ? N11 C35 N10 Ni1 -1.2(4) . . . . ? C34 C35 N10 Ni1 -178.0(3) . . . . ? O1 Ni1 N10 C31 13.4(3) . . . . ? N7 Ni1 N10 C31 116.0(3) . . . . ? N4 Ni1 N10 C31 -161.6(4) . . . . ? N1 Ni1 N10 C31 -79.7(3) . . . . ? Ni2 Ni1 N10 C31 -160.7(3) . . . . ? O1 Ni1 N10 C35 -166.1(3) . . . . ? N7 Ni1 N10 C35 -63.4(3) . . . . ? N4 Ni1 N10 C35 18.9(6) . . . . ? N1 Ni1 N10 C35 100.9(3) . . . . ? Ni2 Ni1 N10 C35 19.8(3) . . . . ? O4 Ni4 N18 C60 -30.7(3) . . . . ? N21 Ni4 N18 C60 69.1(3) . . . . ? N15 Ni4 N18 C60 -125.8(3) . . . . ? N24 Ni4 N18 C60 148.1(4) . . . . ? Ni5 Ni4 N18 C60 151.8(3) . . . . ? O4 Ni4 N18 C56 156.0(3) . . . . ? N21 Ni4 N18 C56 -104.1(3) . . . . ? N15 Ni4 N18 C56 61.0(3) . . . . ? N24 Ni4 N18 C56 -25.1(6) . . . . ? Ni5 Ni4 N18 C56 -21.4(3) . . . . ? O7 Ni3 N9 C30 27.2(3) . . . . ? N3 Ni3 N9 C30 -160.9(5) . . . . ? N6 Ni3 N9 C30 -78.2(3) . . . . ? N12 Ni3 N9 C30 118.9(3) . . . . ? Ni2 Ni3 N9 C30 -160.7(3) . . . . ? O7 Ni3 N9 C26 -150.2(3) . . . . ? N3 Ni3 N9 C26 21.6(7) . . . . ? N6 Ni3 N9 C26 104.3(3) . . . . ? N12 Ni3 N9 C26 -58.5(3) . . . . ? Ni2 Ni3 N9 C26 21.8(3) . . . . ? C50 C49 C48 C47 0.0(8) . . . . ? O4 Ni4 N21 C61 -35.1(3) . . . . ? N15 Ni4 N21 C61 141.6(5) . . . . ? N24 Ni4 N21 C61 72.9(3) . . . . ? N18 Ni4 N21 C61 -123.8(3) . . . . ? Ni5 Ni4 N21 C61 155.1(3) . . . . ? O4 Ni4 N21 C65 144.1(3) . . . . ? N15 Ni4 N21 C65 -39.2(7) . . . . ? N24 Ni4 N21 C65 -107.9(3) . . . . ? N18 Ni4 N21 C65 55.5(3) . . . . ? Ni5 Ni4 N21 C65 -25.7(3) . . . . ? C60 N18 C56 N17 -172.4(4) . . . . ? Ni4 N18 C56 N17 0.9(5) . . . . ? C60 N18 C56 C57 1.0(6) . . . . ? Ni4 N18 C56 C57 174.3(3) . . . . ? C55 N17 C56 N18 -157.2(4) . . . . ? Ni5 N17 C56 N18 29.7(4) . . . . ? C55 N17 C56 C57 29.7(6) . . . . ? Ni5 N17 C56 C57 -143.4(4) . . . . ? C26 N8 C25 N7 153.4(4) . . . . ? Ni2 N8 C25 N7 -29.0(4) . . . . ? C26 N8 C25 C24 -30.3(6) . . . . ? Ni2 N8 C25 C24 147.3(3) . . . . ? C23 C24 C25 N7 -0.7(7) . . . . ? C23 C24 C25 N8 -176.8(4) . . . . ? C61 N21 C65 N20 -171.7(3) . . . . ? Ni4 N21 C65 N20 9.1(5) . . . . ? C61 N21 C65 C64 5.0(6) . . . . ? Ni4 N21 C65 C64 -174.2(3) . . . . ? C66 N20 C65 N21 -154.1(4) . . . . ? Ni5 N20 C65 N21 22.2(5) . . . . ? C66 N20 C65 C64 29.5(6) . . . . ? Ni5 N20 C65 C64 -154.2(3) . . . . ? C11 C12 C13 C14 -1.6(8) . . . . ? C22 C21 N7 C25 1.2(7) . . . . ? C22 C21 N7 Ni1 178.6(4) . . . . ? N8 C25 N7 C21 176.5(4) . . . . ? C24 C25 N7 C21 0.0(6) . . . . ? N8 C25 N7 Ni1 -0.9(5) . . . . ? C24 C25 N7 Ni1 -177.3(3) . . . . ? O1 Ni1 N7 C21 18.1(4) . . . . ? N4 Ni1 N7 C21 121.2(3) . . . . ? N1 Ni1 N7 C21 -158.4(5) . . . . ? N10 Ni1 N7 C21 -74.5(3) . . . . ? Ni2 Ni1 N7 C21 -156.5(3) . . . . ? O1 Ni1 N7 C25 -164.6(3) . . . . ? N4 Ni1 N7 C25 -61.5(3) . . . . ? N1 Ni1 N7 C25 18.9(7) . . . . ? N10 Ni1 N7 C25 102.8(3) . . . . ? Ni2 Ni1 N7 C25 20.8(3) . . . . ? C16 N5 C15 N4 151.9(4) . . . . ? Ni2 N5 C15 N4 -25.5(5) . . . . ? C16 N5 C15 C14 -32.2(6) . . . . ? Ni2 N5 C15 C14 150.4(4) . . . . ? C76 N23 C75 N22 -153.9(4) . . . . ? Ni5 N23 C75 N22 21.7(5) . . . . ? C76 N23 C75 C74 29.7(6) . . . . ? Ni5 N23 C75 C74 -154.7(3) . . . . ? N6 C16 C17 C18 1.1(8) . . . . ? N5 C16 C17 C18 -172.6(5) . . . . ? C26 N9 C30 C29 0.3(7) . . . . ? Ni3 N9 C30 C29 -177.2(4) . . . . ? C10 N3 C6 N2 175.6(4) . . . . ? Ni3 N3 C6 N2 -4.5(5) . . . . ? C10 N3 C6 C7 -0.4(6) . . . . ? Ni3 N3 C6 C7 179.5(3) . . . . ? C5 N2 C6 N3 150.8(4) . . . . ? Ni2 N2 C6 N3 -24.0(5) . . . . ? C5 N2 C6 C7 -33.3(6) . . . . ? Ni2 N2 C6 C7 151.8(3) . . . . ? C13 C12 C11 N4 -0.5(8) . . . . ? C12 C11 N4 C15 2.2(7) . . . . ? C12 C11 N4 Ni1 -179.1(4) . . . . ? N5 C15 N4 C11 174.2(4) . . . . ? C14 C15 N4 C11 -1.9(6) . . . . ? N5 C15 N4 Ni1 -4.5(5) . . . . ? C14 C15 N4 Ni1 179.4(3) . . . . ? O1 Ni1 N4 C11 29.9(3) . . . . ? N7 Ni1 N4 C11 -72.9(3) . . . . ? N1 Ni1 N4 C11 122.7(3) . . . . ? N10 Ni1 N4 C11 -155.2(4) . . . . ? Ni2 Ni1 N4 C11 -156.1(3) . . . . ? O1 Ni1 N4 C15 -151.4(3) . . . . ? N7 Ni1 N4 C15 105.8(3) . . . . ? N1 Ni1 N4 C15 -58.6(3) . . . . ? N10 Ni1 N4 C15 23.5(7) . . . . ? Ni2 Ni1 N4 C15 22.6(3) . . . . ? N23 C75 N22 C71 -178.0(3) . . . . ? C74 C75 N22 C71 -1.4(6) . . . . ? N23 C75 N22 Ni6 5.8(5) . . . . ? C74 C75 N22 Ni6 -177.6(3) . . . . ? O9 Ni6 N22 C71 -11.6(3) 1_556 . . . ? N16 Ni6 N22 C71 164.6(5) . . . . ? N13 Ni6 N22 C71 -116.2(3) . . . . ? N19 Ni6 N22 C71 80.6(3) . . . . ? Ni5 Ni6 N22 C71 162.5(3) . . . . ? O9 Ni6 N22 C75 164.5(3) 1_556 . . . ? N16 Ni6 N22 C75 -19.2(7) . . . . ? N13 Ni6 N22 C75 60.0(3) . . . . ? N19 Ni6 N22 C75 -103.2(3) . . . . ? Ni5 Ni6 N22 C75 -21.4(3) . . . . ? O1 Ni1 N1 C1 32.5(3) . . . . ? N7 Ni1 N1 C1 -151.0(4) . . . . ? N4 Ni1 N1 C1 -70.4(3) . . . . ? N10 Ni1 N1 C1 125.3(3) . . . . ? Ni2 Ni1 N1 C1 -152.8(3) . . . . ? O1 Ni1 N1 C5 -153.2(3) . . . . ? N7 Ni1 N1 C5 23.3(7) . . . . ? N4 Ni1 N1 C5 103.9(3) . . . . ? N10 Ni1 N1 C5 -60.4(3) . . . . ? Ni2 Ni1 N1 C5 21.5(3) . . . . ? C26 C27 C28 C29 1.2(8) . . . . ? N21 C65 C64 C63 -1.3(6) . . . . ? N20 C65 C64 C63 175.0(4) . . . . ? C46 N14 C45 N13 -155.4(4) . . . . ? Ni5 N14 C45 N13 33.1(5) . . . . ? C46 N14 C45 C44 31.2(6) . . . . ? Ni5 N14 C45 C44 -140.3(4) . . . . ? C50 N15 C46 N14 -177.0(4) . . . . ? Ni4 N15 C46 N14 10.8(5) . . . . ? C50 N15 C46 C47 0.7(6) . . . . ? Ni4 N15 C46 C47 -171.4(3) . . . . ? C45 N14 C46 N15 -153.9(4) . . . . ? Ni5 N14 C46 N15 17.3(5) . . . . ? C45 N14 C46 C47 28.4(6) . . . . ? Ni5 N14 C46 C47 -160.4(3) . . . . ? C57 C58 C59 C60 1.3(8) . . . . ? C75 N22 C71 C72 -1.4(6) . . . . ? Ni6 N22 C71 C72 174.9(3) . . . . ? C39 C40 N12 C36 5.1(6) . . . . ? C39 C40 N12 Ni3 -178.5(3) . . . . ? N11 C36 N12 C40 165.7(3) . . . . ? C37 C36 N12 C40 -7.4(6) . . . . ? N11 C36 N12 Ni3 -10.6(4) . . . . ? C37 C36 N12 Ni3 176.2(3) . . . . ? O7 Ni3 N12 C40 26.9(3) . . . . ? N9 Ni3 N12 C40 -64.1(3) . . . . ? N3 Ni3 N12 C40 130.0(3) . . . . ? N6 Ni3 N12 C40 -146.6(4) . . . . ? Ni2 Ni3 N12 C40 -147.8(3) . . . . ? O7 Ni3 N12 C36 -156.8(3) . . . . ? N9 Ni3 N12 C36 112.3(3) . . . . ? N3 Ni3 N12 C36 -53.7(3) . . . . ? N6 Ni3 N12 C36 29.7(6) . . . . ? Ni2 Ni3 N12 C36 28.5(3) . . . . ? C44 C43 C42 C41 -1.9(8) . . . . ? N13 C41 C42 C43 2.4(8) . . . . ? C56 N18 C60 C59 -0.3(7) . . . . ? Ni4 N18 C60 C59 -173.7(4) . . . . ? C58 C59 C60 N18 -0.8(8) . . . . ? N9 C30 C29 C28 -1.1(8) . . . . ? C27 C28 C29 C30 0.3(8) . . . . ? C42 C43 C44 C45 -0.3(8) . . . . ? N13 C45 C44 C43 2.3(7) . . . . ? N14 C45 C44 C43 175.3(4) . . . . ? C1 N1 C5 N2 172.3(4) . . . . ? Ni1 N1 C5 N2 -2.0(5) . . . . ? C1 N1 C5 C4 -0.7(6) . . . . ? Ni1 N1 C5 C4 -175.0(3) . . . . ? C6 N2 C5 N1 157.1(4) . . . . ? Ni2 N2 C5 N1 -28.0(5) . . . . ? C6 N2 C5 C4 -30.2(6) . . . . ? Ni2 N2 C5 C4 144.7(4) . . . . ? C65 N21 C61 C62 -4.3(6) . . . . ? Ni4 N21 C61 C62 174.9(3) . . . . ? C2 C3 C4 C5 1.2(8) . . . . ? N1 C5 C4 C3 -0.3(7) . . . . ? N2 C5 C4 C3 -172.7(4) . . . . ? C42 C41 N13 C45 -0.5(7) . . . . ? C42 C41 N13 Ni6 -171.8(4) . . . . ? N14 C45 N13 C41 -175.4(4) . . . . ? C44 C45 N13 C41 -1.9(6) . . . . ? N14 C45 N13 Ni6 -4.4(5) . . . . ? C44 C45 N13 Ni6 169.1(3) . . . . ? O9 Ni6 N13 C41 -22.0(4) 1_556 . . . ? N16 Ni6 N13 C41 -122.8(3) . . . . ? N22 Ni6 N13 C41 71.0(3) . . . . ? N19 Ni6 N13 C41 148.7(4) . . . . ? Ni5 Ni6 N13 C41 153.6(3) . . . . ? O9 Ni6 N13 C45 167.2(3) 1_556 . . . ? N16 Ni6 N13 C45 66.4(3) . . . . ? N22 Ni6 N13 C45 -99.8(3) . . . . ? N19 Ni6 N13 C45 -22.2(7) . . . . ? Ni5 Ni6 N13 C45 -17.3(3) . . . . ? C54 C53 C52 C51 0.3(7) . . . . ? C46 N15 C50 C49 -2.8(7) . . . . ? Ni4 N15 C50 C49 169.4(4) . . . . ? C48 C49 C50 N15 2.4(7) . . . . ? C12 C13 C14 C15 1.9(8) . . . . ? N4 C15 C14 C13 -0.1(7) . . . . ? N5 C15 C14 C13 -175.9(5) . . . . ? C16 N6 C20 C19 2.5(7) . . . . ? Ni3 N6 C20 C19 176.0(4) . . . . ? C18 C19 C20 N6 -0.8(8) . . . . ? N21 C61 C62 C63 -0.3(7) . . . . ? C59 C58 C57 C56 -0.6(8) . . . . ? N18 C56 C57 C58 -0.6(7) . . . . ? N17 C56 C57 C58 172.2(4) . . . . ? C51 N16 C55 N17 -176.2(4) . . . . ? Ni6 N16 C55 N17 4.3(5) . . . . ? C51 N16 C55 C54 0.5(6) . . . . ? Ni6 N16 C55 C54 -179.0(3) . . . . ? C56 N17 C55 N16 -149.2(4) . . . . ? Ni5 N17 C55 N16 23.7(4) . . . . ? C56 N17 C55 C54 34.2(6) . . . . ? Ni5 N17 C55 C54 -152.9(3) . . . . ? C4 C3 C2 C1 -1.0(8) . . . . ? C7 C8 C9 C10 1.1(8) . . . . ? C49 C48 C47 C46 -1.9(7) . . . . ? N15 C46 C47 C48 1.6(7) . . . . ? N14 C46 C47 C48 179.2(4) . . . . ? C52 C53 C54 C55 -1.4(7) . . . . ? N16 C55 C54 C53 1.0(6) . . . . ? N17 C55 C54 C53 177.5(4) . . . . ? N22 C75 C74 C73 3.4(6) . . . . ? N23 C75 C74 C73 179.6(4) . . . . ? C9 C8 C7 C6 -1.2(8) . . . . ? N3 C6 C7 C8 0.8(7) . . . . ? N2 C6 C7 C8 -174.8(4) . . . . ? C30 N9 C26 N8 177.3(4) . . . . ? Ni3 N9 C26 N8 -5.2(5) . . . . ? C30 N9 C26 C27 1.3(6) . . . . ? Ni3 N9 C26 C27 178.8(3) . . . . ? C25 N8 C26 N9 154.4(4) . . . . ? Ni2 N8 C26 N9 -23.1(5) . . . . ? C25 N8 C26 C27 -29.8(6) . . . . ? Ni2 N8 C26 C27 152.7(4) . . . . ? C28 C27 C26 N9 -2.1(7) . . . . ? C28 C27 C26 N8 -177.7(4) . . . . ? C55 N16 C51 C52 -1.7(7) . . . . ? Ni6 N16 C51 C52 177.8(4) . . . . ? C53 C52 C51 N16 1.3(7) . . . . ? C16 C17 C18 C19 0.6(9) . . . . ? C20 C19 C18 C17 -0.7(9) . . . . ? C65 C64 C63 C62 -3.2(7) . . . . ? C61 C62 C63 C64 4.0(7) . . . . ? C75 C74 C73 C72 -2.5(7) . . . . ? C5 N1 C1 C2 0.9(7) . . . . ? Ni1 N1 C1 C2 175.4(4) . . . . ? C3 C2 C1 N1 -0.1(8) . . . . ? C6 N3 C10 C9 0.4(7) . . . . ? Ni3 N3 C10 C9 -179.5(4) . . . . ? C8 C9 C10 N3 -0.7(8) . . . . ? N22 C71 C72 C73 2.3(7) . . . . ? C74 C73 C72 C71 -0.3(7) . . . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 25.10 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 0.833 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.075 #===END