Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 loop_ _publ_author_name 'Guillem Aromi' 'Madeleine Helliwell' 'Oliver Roubeau' 'Simon J. Teat' 'Richard Winpenny' _publ_contact_author_name 'Dr Guillem Aromi' _publ_contact_author_address ; Department of Chemistry Manchester University Oxford Road Manchester M13 9PL UNITED KINGDOM ; _publ_contact_author_email GUILLEM.AROMI@MAN.AC.UK _publ_section_title ; Novel topologies in NiII cluster chemistry: Incorporation of alkaline-earth metals in the new [NiII6MgII2] and [NiII8MII] (M=Sr, Ba) cages ; data_h:\s1464\work\s1464m _database_code_CSD 208978 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; #------------------------------------------------------------------------------ _publ_section_exptl_refinement ; The structure was solved by direct methods. C31-33 and C57-C62 are disordered over 2 sites each whose occupancies were constrained to sum to 1.0; the 2 fragments of the disordered Ph were constrained to be regular hexagons. All non-H atoms were refined anisotropically, except the those of the disordered Ph. H atoms were included in calculated positions. ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C130 H168 Mg2 N19 Ni6 O32' _chemical_formula_weight 2909.71 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' Mg Mg 0.0486 0.0363 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.3879(17) _cell_length_b 16.4548(19) _cell_length_c 17.029(2) _cell_angle_alpha 97.611(3) _cell_angle_beta 96.863(2) _cell_angle_gamma 103.231(3) _cell_volume 3575.8(8) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 4779 _cell_measurement_theta_min 2.28 _cell_measurement_theta_max 25.92 _exptl_crystal_description needle _exptl_crystal_colour green _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.351 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1529 _exptl_absorpt_coefficient_mu 0.860 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.7247 _exptl_absorpt_correction_T_max 0.8468 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 18721 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_sigmaI/netI 0.0874 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.29 _diffrn_reflns_theta_max 25.03 _reflns_number_total 12422 _reflns_number_gt 8080 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1024P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12422 _refine_ls_number_parameters 878 _refine_ls_number_restraints 499 _refine_ls_R_factor_all 0.0890 _refine_ls_R_factor_gt 0.0602 _refine_ls_wR_factor_ref 0.1768 _refine_ls_wR_factor_gt 0.1608 _refine_ls_goodness_of_fit_ref 0.945 _refine_ls_restrained_S_all 0.947 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ni1 Ni 0.82463(5) 0.89301(4) 0.27412(3) 0.03344(17) Uani 1 1 d . . . Ni2 Ni 0.60748(4) 0.74316(4) 0.27625(4) 0.03394(17) Uani 1 1 d . . . Ni3 Ni 0.86560(5) 0.73853(4) 0.30879(4) 0.03855(19) Uani 1 1 d . . . Mg1 Mg 0.99447(11) 0.91302(8) 0.44559(8) 0.0261(3) Uani 1 1 d . . . O1 O 0.7484(2) 0.77110(18) 0.24576(18) 0.0354(8) Uani 1 1 d . . . O2 O 0.8041(3) 0.9140(2) 0.15696(19) 0.0462(9) Uani 1 1 d . . . O3 O 0.7651(3) 0.7833(3) 0.0901(2) 0.0602(11) Uani 1 1 d . . . O4 O 0.7068(2) 0.94588(19) 0.29695(18) 0.0360(8) Uani 1 1 d . . . O5 O 0.5639(2) 0.84667(19) 0.2402(2) 0.0412(8) Uani 1 1 d . . . O6 O 0.9844(2) 1.03358(18) 0.43852(17) 0.0334(7) Uani 1 1 d . . . O7 O 0.8489(2) 0.84965(17) 0.39035(17) 0.0300(7) Uani 1 1 d . . . O8 O 0.9525(2) 0.8362(2) 0.25852(19) 0.0378(8) Uani 1 1 d . . . O9 O 1.0796(2) 0.9122(2) 0.35482(19) 0.0393(8) Uani 1 1 d . . . O10 O 0.6197(2) 0.62576(19) 0.3030(2) 0.0415(8) Uani 1 1 d . . . O11 O 0.7833(2) 0.65470(19) 0.3676(2) 0.0413(8) Uani 1 1 d . . . O12 O 0.5628(4) 0.5454(2) 0.1519(3) 0.0784(15) Uani 1 1 d . . . H12 H 0.5734 0.5586 0.2021 0.118 Uiso 1 1 calc R . . O13 O 0.4607(2) 0.7101(2) 0.3186(2) 0.0487(9) Uani 1 1 d . . . O14 O 0.9926(3) 0.7126(2) 0.3736(2) 0.0475(9) Uani 1 1 d . . . O15 O 1.0444(3) 0.8157(2) 0.4788(2) 0.0454(9) Uani 1 1 d . . . O16 O 0.9472(4) 0.5579(3) 0.2888(3) 0.0826(15) Uani 1 1 d . . . H16 H 0.9584 0.6000 0.3253 0.124 Uiso 1 1 calc R . . N1 N 0.9202(3) 1.0116(2) 0.3031(2) 0.0352(9) Uani 1 1 d . . . N2 N 0.9236(3) 1.0615(3) 0.2448(2) 0.0413(10) Uani 1 1 d . . . H2 H 0.8967 1.0428 0.1941 0.050 Uiso 1 1 calc R . . N3 N 0.6711(3) 0.7998(2) 0.3930(2) 0.0336(9) Uani 1 1 d . . . N4 N 0.6132(3) 0.7882(2) 0.4528(2) 0.0347(9) Uani 1 1 d . . . H4 H 0.5454 0.7678 0.4444 0.042 Uiso 1 1 calc R . . N5 N 0.5380(3) 0.6811(2) 0.1610(2) 0.0369(10) Uani 1 1 d . . . N6 N 0.4891(3) 0.7219(2) 0.1098(2) 0.0430(11) Uani 1 1 d . . . H6 H 0.4850 0.7746 0.1222 0.052 Uiso 1 1 calc R . . N7 N 0.8782(4) 0.6485(3) 0.2175(3) 0.0539(12) Uani 1 1 d . . . N8 N 0.8393(4) 0.6441(3) 0.1387(3) 0.0608(14) Uani 1 1 d . B . H8 H 0.8156 0.6844 0.1195 0.073 Uiso 1 1 calc R . . C1 C 0.7788(4) 0.8608(4) 0.0929(3) 0.0531(14) Uani 1 1 d U . . C2 C 0.7587(6) 0.8927(4) 0.0125(3) 0.0695(16) Uani 1 1 d U . . C3 C 0.7671(9) 0.9907(5) 0.0266(5) 0.139(4) Uani 1 1 d U . . H3A H 0.8403 1.0216 0.0403 0.209 Uiso 1 1 calc R . . H3B H 0.7299 1.0048 0.0706 0.209 Uiso 1 1 calc R . . H3C H 0.7363 1.0066 -0.0225 0.209 Uiso 1 1 calc R . . C4 C 0.8362(6) 0.8760(5) -0.0355(4) 0.091(2) Uani 1 1 d U . . H4A H 0.8338 0.8155 -0.0426 0.137 Uiso 1 1 calc R . . H4B H 0.9052 0.9086 -0.0085 0.137 Uiso 1 1 calc R . . H4C H 0.8220 0.8926 -0.0881 0.137 Uiso 1 1 calc R . . C5 C 0.6481(6) 0.8540(6) -0.0260(4) 0.108(3) Uani 1 1 d U . . H5A H 0.6322 0.8801 -0.0729 0.162 Uiso 1 1 calc R . . H5B H 0.6016 0.8636 0.0126 0.162 Uiso 1 1 calc R . . H5C H 0.6382 0.7930 -0.0428 0.162 Uiso 1 1 calc R . . C6 C 0.6154(4) 0.9227(3) 0.2613(3) 0.0375(11) Uani 1 1 d U . . C7 C 0.5595(4) 0.9916(3) 0.2447(3) 0.0398(11) Uani 1 1 d U . . C8 C 0.6394(4) 1.0735(3) 0.2415(4) 0.0579(15) Uani 1 1 d U . . H8A H 0.6034 1.1173 0.2303 0.087 Uiso 1 1 calc R . . H8B H 0.6805 1.0634 0.1990 0.087 Uiso 1 1 calc R . . H8C H 0.6854 1.0923 0.2932 0.087 Uiso 1 1 calc R . . C9 C 0.4871(4) 0.9639(3) 0.1643(3) 0.0482(13) Uani 1 1 d U . . H9A H 0.4340 0.9125 0.1663 0.072 Uiso 1 1 calc R . . H9B H 0.5274 0.9525 0.1215 0.072 Uiso 1 1 calc R . . H9C H 0.4534 1.0091 0.1534 0.072 Uiso 1 1 calc R . . C10 C 0.4953(4) 1.0043(3) 0.3107(3) 0.0515(13) Uani 1 1 d U . . H10A H 0.5412 1.0232 0.3624 0.077 Uiso 1 1 calc R . . H10B H 0.4457 0.9507 0.3122 0.077 Uiso 1 1 calc R . . H10C H 0.4575 1.0471 0.3003 0.077 Uiso 1 1 calc R . . C11 C 0.9699(3) 1.0636(3) 0.3698(3) 0.0334(11) Uani 1 1 d U . . C12 C 1.0037(4) 1.1461(3) 0.3540(3) 0.0415(12) Uani 1 1 d U . . H12A H 1.0407 1.1947 0.3916 0.050 Uiso 1 1 calc R . . C13 C 0.9731(4) 1.1430(3) 0.2743(3) 0.0416(12) Uani 1 1 d U . . C14 C 0.9871(4) 1.2096(4) 0.2236(3) 0.0514(13) Uani 1 1 d U . . C15 C 0.9979(5) 1.2947(4) 0.2609(4) 0.0668(16) Uani 1 1 d U . . H15 H 0.9955 1.3072 0.3167 0.080 Uiso 1 1 calc R . . C16 C 1.0120(6) 1.3599(4) 0.2148(4) 0.0803(19) Uani 1 1 d U . . H16A H 1.0194 1.4168 0.2389 0.096 Uiso 1 1 calc R . . C17 C 1.0150(6) 1.3398(5) 0.1335(5) 0.089(2) Uani 1 1 d U . . H17 H 1.0267 1.3840 0.1025 0.107 Uiso 1 1 calc R . . C18 C 1.0021(7) 1.2609(5) 0.0983(5) 0.097(2) Uani 1 1 d U . . H18 H 1.0028 1.2484 0.0423 0.116 Uiso 1 1 calc R . . C19 C 0.9872(6) 1.1948(5) 0.1451(4) 0.083(2) Uani 1 1 d U . . H19 H 0.9769 1.1381 0.1193 0.099 Uiso 1 1 calc R . . C20 C 0.7693(3) 0.8325(3) 0.4309(3) 0.0301(10) Uani 1 1 d U . . C21 C 0.7708(4) 0.8410(3) 0.5137(3) 0.0344(10) Uani 1 1 d U . . H21 H 0.8303 0.8634 0.5536 0.041 Uiso 1 1 calc R . . C22 C 0.6712(4) 0.8114(3) 0.5270(3) 0.0352(10) Uani 1 1 d U . . C23 C 0.6276(4) 0.7998(3) 0.6003(3) 0.0418(11) Uani 1 1 d U . . C24 C 0.6943(5) 0.8162(6) 0.6728(4) 0.095(3) Uani 1 1 d U . . H24 H 0.7668 0.8374 0.6740 0.114 Uiso 1 1 calc R . . C25 C 0.6561(5) 0.8018(7) 0.7435(4) 0.115(3) Uani 1 1 d U . . H25 H 0.7028 0.8126 0.7924 0.138 Uiso 1 1 calc R . . C26 C 0.5513(5) 0.7721(5) 0.7435(4) 0.077(2) Uani 1 1 d U . . H26 H 0.5255 0.7621 0.7918 0.093 Uiso 1 1 calc R . . C27 C 0.4855(4) 0.7575(3) 0.6735(3) 0.0465(12) Uani 1 1 d U . . H27 H 0.4128 0.7386 0.6729 0.056 Uiso 1 1 calc R . . C28 C 0.5234(4) 0.7699(3) 0.6027(3) 0.0397(11) Uani 1 1 d U . . H28 H 0.4759 0.7574 0.5541 0.048 Uiso 1 1 calc R . . C29 C 1.0472(4) 0.8775(3) 0.2837(3) 0.0367(10) Uani 1 1 d U A . C30 C 1.1212(4) 0.8811(4) 0.2230(3) 0.0547(13) Uani 1 1 d U . . C31A C 1.0867(15) 0.9243(13) 0.1573(10) 0.085(5) Uani 0.478(9) 1 d PU A 1 H31A H 1.0131 0.8987 0.1365 0.128 Uiso 0.478(9) 1 calc PR A 1 H31B H 1.1279 0.9183 0.1140 0.128 Uiso 0.478(9) 1 calc PR A 1 H31C H 1.0963 0.9845 0.1780 0.128 Uiso 0.478(9) 1 calc PR A 1 C32A C 1.2336(10) 0.9127(11) 0.2623(9) 0.083(5) Uani 0.478(9) 1 d PU A 1 H32A H 1.2488 0.8770 0.3015 0.124 Uiso 0.478(9) 1 calc PR A 1 H32B H 1.2459 0.9713 0.2895 0.124 Uiso 0.478(9) 1 calc PR A 1 H32C H 1.2789 0.9105 0.2213 0.124 Uiso 0.478(9) 1 calc PR A 1 C33A C 1.1134(12) 0.7851(9) 0.1855(10) 0.077(4) Uani 0.478(9) 1 d PU A 1 H33A H 1.1337 0.7548 0.2281 0.116 Uiso 0.478(9) 1 calc PR A 1 H33B H 1.1598 0.7839 0.1453 0.116 Uiso 0.478(9) 1 calc PR A 1 H33C H 1.0417 0.7578 0.1601 0.116 Uiso 0.478(9) 1 calc PR A 1 C31B C 1.0581(11) 0.8613(13) 0.1374(8) 0.095(5) Uani 0.522(9) 1 d PU A 2 H31D H 1.1058 0.8642 0.0979 0.142 Uiso 0.522(9) 1 calc PR A 2 H31E H 1.0169 0.9029 0.1314 0.142 Uiso 0.522(9) 1 calc PR A 2 H31F H 1.0116 0.8044 0.1288 0.142 Uiso 0.522(9) 1 calc PR A 2 C32B C 1.1901(9) 0.9764(8) 0.2378(7) 0.067(3) Uani 0.522(9) 1 d PU A 2 H32D H 1.2397 0.9821 0.1997 0.101 Uiso 0.522(9) 1 calc PR A 2 H32E H 1.2280 0.9908 0.2927 0.101 Uiso 0.522(9) 1 calc PR A 2 H32F H 1.1449 1.0148 0.2300 0.101 Uiso 0.522(9) 1 calc PR A 2 C33B C 1.1906(11) 0.8224(9) 0.2397(9) 0.077(4) Uani 0.522(9) 1 d PU A 2 H33D H 1.2396 0.8244 0.2012 0.116 Uiso 0.522(9) 1 calc PR A 2 H33E H 1.1479 0.7644 0.2345 0.116 Uiso 0.522(9) 1 calc PR A 2 H33F H 1.2291 0.8405 0.2943 0.116 Uiso 0.522(9) 1 calc PR A 2 C34 C 0.6916(4) 0.6124(3) 0.3526(3) 0.0395(11) Uani 1 1 d U . . C35 C 0.6596(4) 0.5385(3) 0.3991(4) 0.0514(13) Uani 1 1 d U . . C36 C 0.6179(8) 0.5753(5) 0.4702(5) 0.125(3) Uani 1 1 d U . . H36A H 0.5799 0.5293 0.4946 0.188 Uiso 1 1 calc R . . H36B H 0.5709 0.6094 0.4526 0.188 Uiso 1 1 calc R . . H36C H 0.6757 0.6111 0.5097 0.188 Uiso 1 1 calc R . . C37 C 0.7478(6) 0.5025(6) 0.4204(7) 0.134(4) Uani 1 1 d U . . H37A H 0.7264 0.4565 0.4508 0.201 Uiso 1 1 calc R . . H37B H 0.8049 0.5466 0.4533 0.201 Uiso 1 1 calc R . . H37C H 0.7710 0.4802 0.3714 0.201 Uiso 1 1 calc R . . C38 C 0.5735(7) 0.4693(4) 0.3470(5) 0.118(3) Uani 1 1 d U . . H38A H 0.6017 0.4412 0.3035 0.177 Uiso 1 1 calc R . . H38B H 0.5191 0.4943 0.3242 0.177 Uiso 1 1 calc R . . H38C H 0.5439 0.4278 0.3796 0.177 Uiso 1 1 calc R . . C39 C 0.5255(4) 0.6047(3) 0.1191(3) 0.0493(14) Uani 1 1 d U . . C40 C 0.4712(4) 0.5968(3) 0.0433(3) 0.0537(15) Uani 1 1 d U . . H40 H 0.4537 0.5483 0.0026 0.064 Uiso 1 1 calc R . . C41 C 0.4476(4) 0.6728(3) 0.0383(3) 0.0400(11) Uani 1 1 d U . . C42 C 0.3887(4) 0.6994(3) -0.0269(3) 0.0437(12) Uani 1 1 d U . . C43 C 0.3615(4) 0.6513(4) -0.1016(3) 0.0535(14) Uani 1 1 d U . . H43 H 0.3834 0.6004 -0.1109 0.064 Uiso 1 1 calc R . . C44 C 0.3040(4) 0.6734(4) -0.1639(3) 0.0565(14) Uani 1 1 d U . . H44 H 0.2871 0.6383 -0.2150 0.068 Uiso 1 1 calc R . . C45 C 0.2718(5) 0.7449(4) -0.1520(4) 0.0717(18) Uani 1 1 d U . . H45 H 0.2328 0.7613 -0.1949 0.086 Uiso 1 1 calc R . . C46 C 0.2954(7) 0.7937(5) -0.0783(5) 0.121(3) Uani 1 1 d U . . H46 H 0.2720 0.8440 -0.0694 0.145 Uiso 1 1 calc R . . C47 C 0.3540(7) 0.7703(4) -0.0153(5) 0.107(3) Uani 1 1 d U . . H47 H 0.3695 0.8047 0.0361 0.128 Uiso 1 1 calc R . . C48 C 0.3722(5) 0.7269(5) 0.2779(4) 0.083(2) Uani 1 1 d . . . H48A H 0.3766 0.7877 0.2891 0.125 Uiso 1 1 calc R . . H48B H 0.3101 0.6956 0.2960 0.125 Uiso 1 1 calc R . . H48C H 0.3680 0.7091 0.2201 0.125 Uiso 1 1 calc R . . C49 C 1.0452(4) 0.7455(3) 0.4420(4) 0.0446(13) Uani 1 1 d U . . C50 C 1.1129(4) 0.6933(3) 0.4817(4) 0.0543(13) Uani 1 1 d U . . C51 C 1.1817(4) 0.7450(3) 0.5594(4) 0.0586(15) Uani 1 1 d U . . H51A H 1.1379 0.7648 0.5960 0.088 Uiso 1 1 calc R . . H51B H 1.2304 0.7939 0.5465 0.088 Uiso 1 1 calc R . . H51C H 1.2206 0.7094 0.5850 0.088 Uiso 1 1 calc R . . C52 C 1.0392(5) 0.6147(3) 0.5019(4) 0.0701(18) Uani 1 1 d U . . H52A H 0.9935 0.6328 0.5378 0.105 Uiso 1 1 calc R . . H52B H 1.0802 0.5809 0.5284 0.105 Uiso 1 1 calc R . . H52C H 0.9972 0.5805 0.4524 0.105 Uiso 1 1 calc R . . C53 C 1.1834(5) 0.6667(4) 0.4234(4) 0.0716(16) Uani 1 1 d U . . H53A H 1.2281 0.6353 0.4493 0.107 Uiso 1 1 calc R . . H53B H 1.2265 0.7173 0.4085 0.107 Uiso 1 1 calc R . . H53C H 1.1404 0.6306 0.3751 0.107 Uiso 1 1 calc R . . C54 C 0.9049(5) 0.5765(4) 0.2200(5) 0.0696(17) Uani 1 1 d U . . C55 C 0.8818(6) 0.5270(4) 0.1437(5) 0.081(2) Uani 1 1 d U B . H55 H 0.8928 0.4722 0.1299 0.097 Uiso 1 1 calc R . . C56 C 0.8414(6) 0.5713(4) 0.0943(4) 0.0767(18) Uani 1 1 d U . . C57A C 0.8232(10) 0.5391(7) 0.0174(5) 0.066(4) Uiso 0.491(15) 1 d PGU B 3 C58A C 0.7587(10) 0.5807(6) -0.0226(7) 0.062(4) Uiso 0.491(15) 1 d PGU B 3 H58A H 0.7383 0.6263 0.0059 0.074 Uiso 0.491(15) 1 calc PR B 3 C59A C 0.7241(10) 0.5556(8) -0.1044(7) 0.098(5) Uiso 0.491(15) 1 d PGU B 3 H59A H 0.6800 0.5840 -0.1318 0.117 Uiso 0.491(15) 1 calc PR B 3 C60A C 0.7539(12) 0.4889(9) -0.1462(5) 0.090(6) Uiso 0.491(15) 1 d PGU B 3 H60A H 0.7303 0.4718 -0.2021 0.108 Uiso 0.491(15) 1 calc PR B 3 C61A C 0.8184(11) 0.4473(7) -0.1062(7) 0.099(5) Uiso 0.491(15) 1 d PGU B 3 H61A H 0.8388 0.4018 -0.1347 0.119 Uiso 0.491(15) 1 calc PR B 3 C62A C 0.8530(10) 0.4724(7) -0.0243(7) 0.080(4) Uiso 0.491(15) 1 d PGU B 3 H62A H 0.8971 0.4440 0.0030 0.096 Uiso 0.491(15) 1 calc PR B 3 C57B C 0.7889(10) 0.5550(7) -0.0001(7) 0.040(3) Uiso 0.509(15) 1 d PU B 4 C58B C 0.7196(11) 0.6035(9) -0.0304(8) 0.066(4) Uiso 0.509(15) 1 d PU B 4 H58B H 0.7024 0.6475 0.0032 0.079 Uiso 0.509(15) 1 calc PR B 4 C59B C 0.7007(19) 0.5096(14) -0.1588(14) 0.130(6) Uiso 0.509(15) 1 d PU B 4 H59B H 0.6629 0.4875 -0.2110 0.156 Uiso 0.509(15) 1 calc PR B 4 C60B C 0.6783(15) 0.5810(12) -0.1154(11) 0.106(5) Uiso 0.509(15) 1 d PU B 4 H60B H 0.6375 0.6131 -0.1409 0.127 Uiso 0.509(15) 1 calc PR B 4 C61B C 0.7766(16) 0.4691(12) -0.1288(12) 0.094(5) Uiso 0.509(15) 1 d PU B 4 H61B H 0.8006 0.4293 -0.1624 0.113 Uiso 0.509(15) 1 calc PR B 4 C62B C 0.8138(11) 0.4917(9) -0.0465(8) 0.068(4) Uiso 0.509(15) 1 d PU B 4 H62B H 0.8582 0.4614 -0.0224 0.081 Uiso 0.509(15) 1 calc PR B 4 N1S N 0.4102(4) 0.8636(3) 0.4566(3) 0.0586(13) Uani 1 1 d . . . C1S C 0.3652(4) 0.9126(3) 0.4735(3) 0.0450(12) Uani 1 1 d U . . C2S C 0.3079(4) 0.9746(3) 0.4951(3) 0.0562(15) Uani 1 1 d U . . H2S1 H 0.2501 0.9694 0.4521 0.084 Uiso 1 1 calc R . . H2S2 H 0.3541 1.0315 0.5031 0.084 Uiso 1 1 calc R . . H2S3 H 0.2806 0.9648 0.5448 0.084 Uiso 1 1 calc R . . N2S N 0.6549(7) 0.4505(6) 0.6474(5) 0.049(2) Uiso 0.50 1 d P . . C3S C 0.6858(10) 0.5197(9) 0.6604(8) 0.069(3) Uiso 0.50 1 d PU . . C4S C 0.7242(12) 0.6156(8) 0.6811(9) 0.095(5) Uiso 0.50 1 d PU . . H4S1 H 0.7590 0.6314 0.7368 0.143 Uiso 1 1 calc R . . H4S2 H 0.6650 0.6412 0.6742 0.143 Uiso 1 1 calc R . . H4S3 H 0.7732 0.6360 0.6454 0.143 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 Ni1 0.0346(3) 0.0379(3) 0.0237(3) 0.0032(3) -0.0025(2) 0.0053(3) Ni2 0.0314(3) 0.0327(3) 0.0324(4) 0.0002(3) -0.0045(3) 0.0052(3) Ni3 0.0343(4) 0.0342(3) 0.0427(4) -0.0007(3) 0.0002(3) 0.0065(3) Mg1 0.0279(8) 0.0237(7) 0.0231(8) 0.0054(6) -0.0041(6) 0.0024(6) O1 0.0326(18) 0.0327(17) 0.0349(18) -0.0018(14) -0.0001(14) 0.0030(14) O2 0.048(2) 0.063(2) 0.0239(18) 0.0044(17) -0.0033(15) 0.0117(18) O3 0.061(3) 0.076(3) 0.031(2) -0.012(2) -0.0009(18) 0.006(2) O4 0.0354(19) 0.0377(18) 0.0316(18) 0.0020(14) -0.0026(14) 0.0084(15) O5 0.0408(19) 0.0334(18) 0.042(2) -0.0025(15) -0.0097(16) 0.0082(15) O6 0.0383(18) 0.0314(16) 0.0251(17) 0.0099(14) -0.0064(14) 0.0011(14) O7 0.0284(17) 0.0310(16) 0.0277(17) 0.0050(13) -0.0001(13) 0.0039(13) O8 0.0329(18) 0.0426(19) 0.0329(18) -0.0001(15) 0.0010(14) 0.0048(15) O9 0.0355(19) 0.0444(19) 0.034(2) 0.0036(16) -0.0013(15) 0.0062(15) O10 0.0366(19) 0.0383(19) 0.044(2) 0.0071(16) -0.0065(16) 0.0036(15) O11 0.0350(19) 0.0326(18) 0.052(2) 0.0075(16) -0.0028(16) 0.0045(15) O12 0.124(4) 0.041(2) 0.060(3) -0.007(2) -0.039(3) 0.036(2) O13 0.0280(19) 0.062(2) 0.050(2) 0.0072(18) -0.0072(16) 0.0065(16) O14 0.0330(19) 0.0360(19) 0.070(3) 0.0041(18) -0.0034(18) 0.0105(15) O15 0.049(2) 0.0362(19) 0.051(2) 0.0123(17) -0.0050(17) 0.0138(16) O16 0.078(3) 0.043(2) 0.125(4) -0.007(3) 0.009(3) 0.027(2) N1 0.040(2) 0.042(2) 0.023(2) 0.0123(17) 0.0002(17) 0.0069(18) N2 0.043(2) 0.058(3) 0.026(2) 0.021(2) 0.0028(18) 0.015(2) N3 0.030(2) 0.039(2) 0.029(2) 0.0043(17) 0.0004(17) 0.0059(17) N4 0.028(2) 0.040(2) 0.032(2) 0.0000(18) 0.0027(17) 0.0035(17) N5 0.037(2) 0.033(2) 0.035(2) -0.0015(18) -0.0059(18) 0.0069(18) N6 0.051(3) 0.032(2) 0.042(2) -0.0002(18) -0.014(2) 0.0148(19) N7 0.049(3) 0.038(3) 0.070(4) -0.006(2) 0.015(2) 0.007(2) N8 0.060(3) 0.052(3) 0.054(3) -0.019(2) 0.012(3) -0.004(2) C1 0.049(3) 0.070(4) 0.037(3) 0.000(3) 0.000(2) 0.017(3) C2 0.094(4) 0.090(4) 0.023(3) 0.001(3) 0.003(3) 0.028(4) C3 0.279(12) 0.108(4) 0.053(5) 0.024(4) 0.010(6) 0.096(6) C4 0.092(5) 0.136(6) 0.080(5) 0.065(5) 0.038(4) 0.059(5) C5 0.081(4) 0.194(7) 0.068(5) 0.051(5) 0.000(3) 0.062(5) C6 0.046(3) 0.038(3) 0.026(2) 0.001(2) -0.001(2) 0.011(2) C7 0.044(3) 0.037(2) 0.038(3) 0.000(2) -0.001(2) 0.014(2) C8 0.059(3) 0.037(3) 0.077(4) 0.009(3) 0.008(3) 0.013(2) C9 0.055(3) 0.055(3) 0.037(3) 0.007(2) -0.002(2) 0.025(2) C10 0.064(4) 0.050(3) 0.041(3) 0.000(2) 0.007(2) 0.022(3) C11 0.030(2) 0.035(2) 0.033(3) 0.011(2) 0.000(2) 0.002(2) C12 0.035(3) 0.041(3) 0.045(3) 0.022(2) -0.005(2) 0.000(2) C13 0.030(3) 0.048(3) 0.049(3) 0.024(2) 0.003(2) 0.007(2) C14 0.045(3) 0.064(3) 0.057(3) 0.038(2) 0.010(3) 0.021(3) C15 0.079(4) 0.053(3) 0.066(3) 0.028(2) 0.003(3) 0.006(3) C16 0.095(5) 0.064(3) 0.084(4) 0.040(3) 0.010(4) 0.011(4) C17 0.110(5) 0.093(4) 0.096(4) 0.064(4) 0.047(5) 0.047(4) C18 0.160(7) 0.103(4) 0.081(4) 0.059(3) 0.075(5) 0.088(5) C19 0.136(6) 0.084(4) 0.067(3) 0.043(3) 0.053(4) 0.069(4) C20 0.032(2) 0.025(2) 0.032(2) 0.0034(19) -0.0029(19) 0.0074(19) C21 0.034(2) 0.035(2) 0.030(2) 0.004(2) -0.0036(19) 0.004(2) C22 0.035(2) 0.033(2) 0.034(2) 0.001(2) -0.0002(18) 0.007(2) C23 0.037(2) 0.048(3) 0.036(2) 0.001(2) 0.0024(18) 0.007(2) C24 0.045(3) 0.186(7) 0.035(3) -0.001(4) 0.004(2) 0.002(4) C25 0.053(3) 0.242(9) 0.035(3) 0.014(5) 0.002(3) 0.013(5) C26 0.055(3) 0.133(6) 0.040(3) 0.012(4) 0.012(2) 0.015(4) C27 0.047(3) 0.047(3) 0.045(3) 0.007(2) 0.011(2) 0.011(2) C28 0.044(2) 0.033(2) 0.038(2) 0.001(2) 0.004(2) 0.006(2) C29 0.038(3) 0.039(3) 0.035(3) 0.008(2) 0.003(2) 0.012(2) C30 0.042(3) 0.076(3) 0.039(3) 0.004(3) 0.006(2) 0.004(2) C31A 0.085(11) 0.137(11) 0.061(9) 0.047(9) 0.042(7) 0.049(11) C32A 0.043(4) 0.122(12) 0.069(9) 0.009(8) 0.013(4) -0.007(7) C33A 0.068(9) 0.083(6) 0.083(10) -0.009(6) 0.044(7) 0.017(6) C31B 0.055(8) 0.169(14) 0.034(4) 0.005(8) 0.010(4) -0.021(8) C32B 0.049(7) 0.087(5) 0.059(7) 0.035(6) 0.002(5) -0.007(5) C33B 0.066(8) 0.089(7) 0.082(9) -0.003(7) 0.034(6) 0.026(6) C34 0.046(3) 0.031(2) 0.041(3) 0.004(2) 0.002(2) 0.012(2) C35 0.045(3) 0.045(3) 0.067(4) 0.024(2) 0.004(2) 0.011(2) C36 0.189(9) 0.091(6) 0.120(6) 0.048(4) 0.098(6) 0.027(5) C37 0.074(5) 0.140(7) 0.239(11) 0.148(7) 0.044(5) 0.050(4) C38 0.126(6) 0.060(4) 0.139(7) 0.048(4) -0.028(5) -0.031(4) C39 0.057(3) 0.034(3) 0.049(3) 0.000(2) -0.014(3) 0.013(2) C40 0.070(4) 0.037(3) 0.045(3) -0.008(2) -0.019(3) 0.017(3) C41 0.041(3) 0.034(2) 0.038(3) -0.001(2) -0.004(2) 0.007(2) C42 0.042(3) 0.035(2) 0.047(3) 0.001(2) -0.009(2) 0.006(2) C43 0.061(4) 0.055(3) 0.043(3) 0.001(2) -0.006(3) 0.022(3) C44 0.056(4) 0.065(3) 0.044(3) 0.009(3) -0.006(3) 0.013(3) C45 0.075(4) 0.061(3) 0.068(4) 0.014(3) -0.031(3) 0.014(3) C46 0.174(7) 0.077(5) 0.101(5) -0.021(4) -0.072(5) 0.076(5) C47 0.156(7) 0.070(4) 0.082(4) -0.028(3) -0.066(5) 0.069(4) C48 0.058(4) 0.096(5) 0.085(5) -0.008(4) 0.007(4) 0.014(4) C49 0.029(3) 0.036(3) 0.069(4) 0.017(3) 0.002(2) 0.005(2) C50 0.041(3) 0.041(3) 0.084(4) 0.022(3) 0.000(2) 0.014(2) C51 0.043(3) 0.050(3) 0.084(4) 0.031(3) -0.005(3) 0.010(2) C52 0.056(4) 0.046(3) 0.108(5) 0.034(3) -0.005(3) 0.009(2) C53 0.052(4) 0.068(4) 0.103(5) 0.018(3) 0.006(3) 0.031(3) C54 0.057(4) 0.051(4) 0.094(4) -0.013(3) 0.010(4) 0.013(3) C55 0.081(5) 0.044(4) 0.110(5) -0.028(3) 0.037(4) 0.010(3) C56 0.081(5) 0.055(4) 0.078(4) -0.020(3) 0.031(3) -0.009(3) N1S 0.059(3) 0.060(3) 0.063(3) 0.018(3) 0.015(3) 0.019(3) C1S 0.043(3) 0.043(3) 0.047(3) 0.014(3) 0.000(2) 0.008(2) C2S 0.059(4) 0.047(3) 0.060(4) 0.003(3) -0.006(3) 0.020(3) _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 Ni1 O1 1.997(3) . ? Ni1 O4 2.021(3) . ? Ni1 N1 2.034(4) . ? Ni1 O2 2.067(3) . ? Ni1 O8 2.156(3) . ? Ni1 O7 2.204(3) . ? Ni1 Ni3 2.8407(9) . ? Ni2 O1 1.985(3) . ? Ni2 O5 2.065(3) . ? Ni2 N3 2.071(4) . ? Ni2 O10 2.080(3) . ? Ni2 N5 2.088(4) . ? Ni2 O13 2.152(4) . ? Ni3 O1 2.009(3) . ? Ni3 O11 2.013(3) . ? Ni3 N7 2.051(5) . ? Ni3 O14 2.073(3) . ? Ni3 O8 2.101(3) . ? Ni3 O7 2.216(3) . ? Mg1 O15 1.992(3) . ? Mg1 O6 2.010(3) 2_776 ? Mg1 O9 2.028(4) . ? Mg1 O7 2.035(3) . ? Mg1 O6 2.037(3) . ? Mg1 Mg1 3.160(3) 2_776 ? O2 C1 1.263(6) . ? O3 C1 1.240(7) . ? O4 C6 1.248(5) . ? O5 C6 1.264(5) . ? O6 C11 1.339(5) . ? O6 Mg1 2.010(3) 2_776 ? O7 C20 1.335(5) . ? O8 C29 1.285(5) . ? O9 C29 1.249(5) . ? O10 C34 1.281(6) . ? O11 C34 1.242(6) . ? O12 C39 1.346(6) . ? O12 H12 0.8400 . ? O13 C48 1.402(7) . ? O14 C49 1.267(6) . ? O15 C49 1.243(6) . ? O16 C54 1.343(8) . ? O16 H16 0.8400 . ? N1 C11 1.330(6) . ? N1 N2 1.368(5) . ? N2 C13 1.352(6) . ? N2 H2 0.8800 . ? N3 C20 1.347(5) . ? N3 N4 1.359(5) . ? N4 C22 1.359(6) . ? N4 H4 0.8800 . ? N5 C39 1.325(6) . ? N5 N6 1.362(5) . ? N6 C41 1.348(6) . ? N6 H6 0.8800 . ? N7 C54 1.317(8) . ? N7 N8 1.367(6) . ? N8 C56 1.337(7) . ? N8 H8 0.8800 . ? C1 C2 1.547(8) . ? C2 C4 1.448(9) . ? C2 C5 1.501(10) . ? C2 C3 1.573(10) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.531(6) . ? C7 C10 1.516(7) . ? C7 C8 1.528(7) . ? C7 C9 1.530(6) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.402(6) . ? C12 C13 1.361(7) . ? C12 H12A 0.9500 . ? C13 C14 1.475(6) . ? C14 C19 1.325(8) . ? C14 C15 1.428(8) . ? C15 C16 1.402(8) . ? C15 H15 0.9500 . ? C16 C17 1.388(10) . ? C16 H16A 0.9500 . ? C17 C18 1.320(10) . ? C17 H17 0.9500 . ? C18 C19 1.425(8) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C21 1.396(6) . ? C21 C22 1.368(6) . ? C21 H21 0.9500 . ? C22 C23 1.455(7) . ? C23 C28 1.376(7) . ? C23 C24 1.390(7) . ? C24 C25 1.392(9) . ? C24 H24 0.9500 . ? C25 C26 1.375(9) . ? C25 H25 0.9500 . ? C26 C27 1.352(8) . ? C26 H26 0.9500 . ? C27 C28 1.384(7) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C30 1.512(7) . ? C30 C31A 1.487(15) . ? C30 C32A 1.514(14) . ? C30 C33B 1.515(14) . ? C30 C31B 1.549(14) . ? C30 C33A 1.598(14) . ? C30 C32B 1.598(12) . ? C31A H31A 0.9800 . ? C31A H31B 0.9800 . ? C31A H31C 0.9800 . ? C32A H32A 0.9800 . ? C32A H32B 0.9800 . ? C32A H32C 0.9800 . ? C33A H33A 0.9800 . ? C33A H33B 0.9800 . ? C33A H33C 0.9800 . ? C31B H31D 0.9800 . ? C31B H31E 0.9800 . ? C31B H31F 0.9800 . ? C32B H32D 0.9800 . ? C32B H32E 0.9800 . ? C32B H32F 0.9800 . ? C33B H33D 0.9800 . ? C33B H33E 0.9800 . ? C33B H33F 0.9800 . ? C34 C35 1.546(7) . ? C35 C37 1.466(8) . ? C35 C36 1.506(10) . ? C35 C38 1.517(8) . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 C40 1.378(7) . ? C40 C41 1.370(7) . ? C40 H40 0.9500 . ? C41 C42 1.457(7) . ? C42 C47 1.351(8) . ? C42 C43 1.367(7) . ? C43 C44 1.373(7) . ? C43 H43 0.9500 . ? C44 C45 1.343(8) . ? C44 H44 0.9500 . ? C45 C46 1.357(10) . ? C45 H45 0.9500 . ? C46 C47 1.400(9) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C50 1.542(7) . ? C50 C53 1.538(9) . ? C50 C52 1.542(8) . ? C50 C51 1.542(8) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 C55 1.398(9) . ? C55 C56 1.330(10) . ? C55 H55 0.9500 . ? C56 C57A 1.317(10) . ? C56 C57B 1.637(15) . ? C57A C58A 1.3900 . ? C57A C62A 1.3900 . ? C58A C59A 1.3900 . ? C58A H58A 0.9500 . ? C59A C60A 1.3900 . ? C59A H59A 0.9500 . ? C60A C61A 1.3900 . ? C60A H60A 0.9500 . ? C61A C62A 1.3900 . ? C61A H61A 0.9500 . ? C62A H62A 0.9500 . ? C57B C62B 1.350(16) . ? C57B C58B 1.449(18) . ? C58B C60B 1.45(2) . ? C58B H58B 0.9500 . ? C59B C60B 1.41(2) . ? C59B C61B 1.42(3) . ? C59B H59B 0.9500 . ? C60B H60B 0.9500 . ? C61B C62B 1.40(2) . ? C61B H61B 0.9500 . ? C62B H62B 0.9500 . ? N1S C1S 1.140(7) . ? C1S C2S 1.445(8) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? N2S C3S 1.102(14) . ? C3S C4S 1.521(17) . ? C4S H4S1 0.9800 . ? C4S H4S2 0.9800 . ? C4S H4S3 0.9800 . ? 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 O1 Ni1 O4 100.40(13) . . ? O1 Ni1 N1 172.23(15) . . ? O4 Ni1 N1 87.26(14) . . ? O1 Ni1 O2 93.65(13) . . ? O4 Ni1 O2 90.18(13) . . ? N1 Ni1 O2 87.60(14) . . ? O1 Ni1 O8 79.84(12) . . ? O4 Ni1 O8 176.02(12) . . ? N1 Ni1 O8 92.43(14) . . ? O2 Ni1 O8 93.77(13) . . ? O1 Ni1 O7 78.65(11) . . ? O4 Ni1 O7 96.70(12) . . ? N1 Ni1 O7 99.29(12) . . ? O2 Ni1 O7 170.46(13) . . ? O8 Ni1 O7 79.44(12) . . ? O1 Ni1 Ni3 45.02(9) . . ? O4 Ni1 Ni3 130.48(9) . . ? N1 Ni1 Ni3 128.24(11) . . ? O2 Ni1 Ni3 120.28(10) . . ? O8 Ni1 Ni3 47.33(9) . . ? O7 Ni1 Ni3 50.20(8) . . ? O1 Ni2 O5 95.84(13) . . ? O1 Ni2 N3 89.19(14) . . ? O5 Ni2 N3 96.83(14) . . ? O1 Ni2 O10 93.50(13) . . ? O5 Ni2 O10 168.11(12) . . ? N3 Ni2 O10 90.63(14) . . ? O1 Ni2 N5 93.21(14) . . ? O5 Ni2 N5 84.80(14) . . ? N3 Ni2 N5 176.94(15) . . ? O10 Ni2 N5 87.35(14) . . ? O1 Ni2 O13 175.08(13) . . ? O5 Ni2 O13 87.79(14) . . ? N3 Ni2 O13 87.08(14) . . ? O10 Ni2 O13 83.33(14) . . ? N5 Ni2 O13 90.41(15) . . ? O1 Ni3 O11 99.45(13) . . ? O1 Ni3 N7 94.38(17) . . ? O11 Ni3 N7 94.59(16) . . ? O1 Ni3 O14 176.28(13) . . ? O11 Ni3 O14 83.84(13) . . ? N7 Ni3 O14 87.04(17) . . ? O1 Ni3 O8 80.91(12) . . ? O11 Ni3 O8 173.67(13) . . ? N7 Ni3 O8 91.68(16) . . ? O14 Ni3 O8 95.63(13) . . ? O1 Ni3 O7 78.11(11) . . ? O11 Ni3 O7 93.52(12) . . ? N7 Ni3 O7 169.77(16) . . ? O14 Ni3 O7 100.04(12) . . ? O8 Ni3 O7 80.35(12) . . ? O1 Ni3 Ni1 44.67(8) . . ? O11 Ni3 Ni1 127.49(10) . . ? N7 Ni3 Ni1 119.96(15) . . ? O14 Ni3 Ni1 131.77(9) . . ? O8 Ni3 Ni1 48.98(9) . . ? O7 Ni3 Ni1 49.83(7) . . ? O15 Mg1 O6 89.38(14) . 2_776 ? O15 Mg1 O9 89.27(15) . . ? O6 Mg1 O9 137.42(14) 2_776 . ? O15 Mg1 O7 99.01(14) . . ? O6 Mg1 O7 119.13(14) 2_776 . ? O9 Mg1 O7 103.09(13) . . ? O15 Mg1 O6 161.23(14) . . ? O6 Mg1 O6 77.34(13) 2_776 . ? O9 Mg1 O6 91.62(14) . . ? O7 Mg1 O6 99.05(13) . . ? O15 Mg1 Mg1 127.13(13) . 2_776 ? O6 Mg1 Mg1 38.98(9) 2_776 2_776 ? O9 Mg1 Mg1 119.12(12) . 2_776 ? O7 Mg1 Mg1 114.27(11) . 2_776 ? O6 Mg1 Mg1 38.36(8) . 2_776 ? Ni2 O1 Ni1 115.18(15) . . ? Ni2 O1 Ni3 119.70(16) . . ? Ni1 O1 Ni3 90.32(12) . . ? C1 O2 Ni1 128.9(4) . . ? C6 O4 Ni1 126.5(3) . . ? C6 O5 Ni2 125.2(3) . . ? C11 O6 Mg1 132.8(3) . 2_776 ? C11 O6 Mg1 124.5(3) . . ? Mg1 O6 Mg1 102.66(13) 2_776 . ? C20 O7 Mg1 122.1(3) . . ? C20 O7 Ni1 119.2(2) . . ? Mg1 O7 Ni1 106.98(13) . . ? C20 O7 Ni3 113.8(2) . . ? Mg1 O7 Ni3 106.71(14) . . ? Ni1 O7 Ni3 79.98(10) . . ? C29 O8 Ni3 126.6(3) . . ? C29 O8 Ni1 121.7(3) . . ? Ni3 O8 Ni1 83.69(12) . . ? C29 O9 Mg1 126.3(3) . . ? C34 O10 Ni2 125.9(3) . . ? C34 O11 Ni3 131.4(3) . . ? C39 O12 H12 109.5 . . ? C48 O13 Ni2 120.2(4) . . ? C49 O14 Ni3 132.3(3) . . ? C49 O15 Mg1 133.0(3) . . ? C54 O16 H16 109.5 . . ? C11 N1 N2 104.9(4) . . ? C11 N1 Ni1 136.8(3) . . ? N2 N1 Ni1 117.0(3) . . ? C13 N2 N1 112.0(4) . . ? C13 N2 H2 124.0 . . ? N1 N2 H2 124.0 . . ? C20 N3 N4 104.8(4) . . ? C20 N3 Ni2 133.4(3) . . ? N4 N3 Ni2 119.7(3) . . ? N3 N4 C22 112.9(4) . . ? N3 N4 H4 123.6 . . ? C22 N4 H4 123.6 . . ? C39 N5 N6 103.8(4) . . ? C39 N5 Ni2 136.0(3) . . ? N6 N5 Ni2 120.2(3) . . ? C41 N6 N5 112.7(4) . . ? C41 N6 H6 123.6 . . ? N5 N6 H6 123.6 . . ? C54 N7 N8 104.2(5) . . ? C54 N7 Ni3 130.3(5) . . ? N8 N7 Ni3 124.3(4) . . ? C56 N8 N7 111.9(6) . . ? C56 N8 H8 124.0 . . ? N7 N8 H8 124.0 . . ? O3 C1 O2 124.2(5) . . ? O3 C1 C2 117.0(5) . . ? O2 C1 C2 118.7(5) . . ? C4 C2 C5 115.2(6) . . ? C4 C2 C1 108.4(5) . . ? C5 C2 C1 109.3(6) . . ? C4 C2 C3 108.8(7) . . ? C5 C2 C3 104.1(7) . . ? C1 C2 C3 111.1(5) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O4 C6 O5 125.1(4) . . ? O4 C6 C7 117.7(4) . . ? O5 C6 C7 117.2(4) . . ? C10 C7 C8 111.1(4) . . ? C10 C7 C9 108.8(4) . . ? C8 C7 C9 108.8(4) . . ? C10 C7 C6 108.4(4) . . ? C8 C7 C6 109.6(4) . . ? C9 C7 C6 110.1(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? N1 C11 O6 120.2(4) . . ? N1 C11 C12 110.3(4) . . ? O6 C11 C12 129.4(4) . . ? C13 C12 C11 106.7(4) . . ? C13 C12 H12A 126.7 . . ? C11 C12 H12A 126.7 . . ? N2 C13 C12 106.2(4) . . ? N2 C13 C14 122.5(5) . . ? C12 C13 C14 131.3(5) . . ? C19 C14 C15 118.1(5) . . ? C19 C14 C13 124.0(6) . . ? C15 C14 C13 117.8(5) . . ? C16 C15 C14 119.6(6) . . ? C16 C15 H15 120.2 . . ? C14 C15 H15 120.2 . . ? C17 C16 C15 119.0(7) . . ? C17 C16 H16A 120.5 . . ? C15 C16 H16A 120.5 . . ? C18 C17 C16 121.7(6) . . ? C18 C17 H17 119.2 . . ? C16 C17 H17 119.2 . . ? C17 C18 C19 119.2(7) . . ? C17 C18 H18 120.4 . . ? C19 C18 H18 120.4 . . ? C14 C19 C18 122.4(7) . . ? C14 C19 H19 118.8 . . ? C18 C19 H19 118.8 . . ? O7 C20 N3 121.6(4) . . ? O7 C20 C21 128.8(4) . . ? N3 C20 C21 109.6(4) . . ? C22 C21 C20 107.7(4) . . ? C22 C21 H21 126.1 . . ? C20 C21 H21 126.1 . . ? N4 C22 C21 105.0(4) . . ? N4 C22 C23 123.0(4) . . ? C21 C22 C23 132.0(4) . . ? C28 C23 C24 116.7(5) . . ? C28 C23 C22 124.2(4) . . ? C24 C23 C22 119.0(5) . . ? C23 C24 C25 120.7(6) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C26 C25 C24 120.8(6) . . ? C26 C25 H25 119.6 . . ? C24 C25 H25 119.6 . . ? C27 C26 C25 119.0(6) . . ? C27 C26 H26 120.5 . . ? C25 C26 H26 120.5 . . ? C26 C27 C28 120.4(5) . . ? C26 C27 H27 119.8 . . ? C28 C27 H27 119.8 . . ? C23 C28 C27 122.4(5) . . ? C23 C28 H28 118.8 . . ? C27 C28 H28 118.8 . . ? O9 C29 O8 123.1(5) . . ? O9 C29 C30 120.0(4) . . ? O8 C29 C30 116.8(4) . . ? C31A C30 C29 109.9(8) . . ? C31A C30 C32A 116.7(11) . . ? C29 C30 C32A 112.2(7) . . ? C31A C30 C33B 139.7(9) . . ? C29 C30 C33B 108.4(6) . . ? C32A C30 C33B 57.0(8) . . ? C31A C30 C31B 39.0(8) . . ? C29 C30 C31B 109.2(7) . . ? C32A C30 C31B 138.1(9) . . ? C33B C30 C31B 114.9(11) . . ? C31A C30 C33A 108.0(10) . . ? C29 C30 C33A 106.2(6) . . ? C32A C30 C33A 103.0(10) . . ? C33B C30 C33A 48.3(7) . . ? C31B C30 C33A 71.0(10) . . ? C31A C30 C32B 71.1(9) . . ? C29 C30 C32B 106.2(6) . . ? C32A C30 C32B 53.2(7) . . ? C33B C30 C32B 109.3(8) . . ? C31B C30 C32B 108.5(9) . . ? C33A C30 C32B 145.5(8) . . ? C30 C31A H31A 109.5 . . ? C30 C31A H31B 109.5 . . ? H31A C31A H31B 109.5 . . ? C30 C31A H31C 109.5 . . ? H31A C31A H31C 109.5 . . ? H31B C31A H31C 109.5 . . ? C30 C32A H32A 109.5 . . ? C30 C32A H32B 109.5 . . ? H32A C32A H32B 109.5 . . ? C30 C32A H32C 109.5 . . ? H32A C32A H32C 109.5 . . ? H32B C32A H32C 109.5 . . ? C30 C33A H33A 109.5 . . ? C30 C33A H33B 109.5 . . ? H33A C33A H33B 109.5 . . ? C30 C33A H33C 109.5 . . ? H33A C33A H33C 109.5 . . ? H33B C33A H33C 109.5 . . ? C30 C31B H31D 109.5 . . ? C30 C31B H31E 109.5 . . ? H31D C31B H31E 109.5 . . ? C30 C31B H31F 109.5 . . ? H31D C31B H31F 109.5 . . ? H31E C31B H31F 109.5 . . ? C30 C32B H32D 109.5 . . ? C30 C32B H32E 109.5 . . ? H32D C32B H32E 109.5 . . ? C30 C32B H32F 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? C30 C33B H33D 109.5 . . ? C30 C33B H33E 109.5 . . ? H33D C33B H33E 109.5 . . ? C30 C33B H33F 109.5 . . ? H33D C33B H33F 109.5 . . ? H33E C33B H33F 109.5 . . ? O11 C34 O10 125.7(4) . . ? O11 C34 C35 117.8(4) . . ? O10 C34 C35 116.5(4) . . ? C37 C35 C36 114.0(7) . . ? C37 C35 C38 108.3(6) . . ? C36 C35 C38 109.0(7) . . ? C37 C35 C34 110.7(5) . . ? C36 C35 C34 105.3(5) . . ? C38 C35 C34 109.5(5) . . ? C35 C36 H36A 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C35 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C35 C37 H37A 109.5 . . ? C35 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C35 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C35 C38 H38A 109.5 . . ? C35 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C35 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? N5 C39 O12 120.6(4) . . ? N5 C39 C40 111.7(4) . . ? O12 C39 C40 127.7(5) . . ? C41 C40 C39 106.4(4) . . ? C41 C40 H40 126.8 . . ? C39 C40 H40 126.8 . . ? N6 C41 C40 105.3(4) . . ? N6 C41 C42 124.5(4) . . ? C40 C41 C42 130.2(4) . . ? C47 C42 C43 116.9(5) . . ? C47 C42 C41 121.6(5) . . ? C43 C42 C41 121.4(5) . . ? C42 C43 C44 123.0(5) . . ? C42 C43 H43 118.5 . . ? C44 C43 H43 118.5 . . ? C45 C44 C43 119.5(6) . . ? C45 C44 H44 120.3 . . ? C43 C44 H44 120.3 . . ? C44 C45 C46 119.5(6) . . ? C44 C45 H45 120.3 . . ? C46 C45 H45 120.3 . . ? C45 C46 C47 120.4(7) . . ? C45 C46 H46 119.8 . . ? C47 C46 H46 119.8 . . ? C42 C47 C46 120.7(6) . . ? C42 C47 H47 119.6 . . ? C46 C47 H47 119.6 . . ? O13 C48 H48A 109.5 . . ? O13 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? O13 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? O15 C49 O14 124.3(4) . . ? O15 C49 C50 118.7(5) . . ? O14 C49 C50 117.1(5) . . ? C53 C50 C52 110.6(5) . . ? C53 C50 C51 108.7(5) . . ? C52 C50 C51 109.2(5) . . ? C53 C50 C49 109.5(5) . . ? C52 C50 C49 107.7(4) . . ? C51 C50 C49 111.2(4) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C50 C52 H52A 109.5 . . ? C50 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C50 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C50 C53 H53A 109.5 . . ? C50 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C50 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? N7 C54 O16 121.5(6) . . ? N7 C54 C55 110.4(7) . . ? O16 C54 C55 128.1(7) . . ? C56 C55 C54 106.7(6) . . ? C56 C55 H55 126.6 . . ? C54 C55 H55 126.6 . . ? C57A C56 C55 116.5(9) . . ? C57A C56 N8 136.5(10) . . ? C55 C56 N8 106.7(7) . . ? C57A C56 C57B 21.8(6) . . ? C55 C56 C57B 136.2(7) . . ? N8 C56 C57B 116.8(8) . . ? C56 C57A C58A 108.8(10) . . ? C56 C57A C62A 131.1(10) . . ? C58A C57A C62A 120.0 . . ? C57A C58A C59A 120.0 . . ? C57A C58A H58A 120.0 . . ? C59A C58A H58A 120.0 . . ? C58A C59A C60A 120.0 . . ? C58A C59A H59A 120.0 . . ? C60A C59A H59A 120.0 . . ? C61A C60A C59A 120.0 . . ? C61A C60A H60A 120.0 . . ? C59A C60A H60A 120.0 . . ? C60A C61A C62A 120.0 . . ? C60A C61A H61A 120.0 . . ? C62A C61A H61A 120.0 . . ? C61A C62A C57A 120.0 . . ? C61A C62A H62A 120.0 . . ? C57A C62A H62A 120.0 . . ? C62B C57B C58B 123.2(12) . . ? C62B C57B C56 114.5(11) . . ? C58B C57B C56 122.3(9) . . ? C57B C58B C60B 115.9(13) . . ? C57B C58B H58B 122.1 . . ? C60B C58B H58B 122.1 . . ? C60B C59B C61B 124(2) . . ? C60B C59B H59B 118.1 . . ? C61B C59B H59B 118.1 . . ? C59B C60B C58B 117.8(17) . . ? C59B C60B H60B 121.1 . . ? C58B C60B H60B 121.1 . . ? C62B C61B C59B 115.8(18) . . ? C62B C61B H61B 122.1 . . ? C59B C61B H61B 122.1 . . ? C57B C62B C61B 122.4(14) . . ? C57B C62B H62B 118.8 . . ? C61B C62B H62B 118.8 . . ? N1S C1S C2S 179.7(7) . . ? C1S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? C1S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? N2S C3S C4S 177.0(16) . . ? C3S C4S H4S1 109.5 . . ? C3S C4S H4S2 109.5 . . ? H4S1 C4S H4S2 109.5 . . ? C3S C4S H4S3 109.5 . . ? H4S1 C4S H4S3 109.5 . . ? H4S2 C4S H4S3 109.5 . . ? 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 O4 Ni1 Ni3 O1 58.84(17) . . . . ? N1 Ni1 Ni3 O1 -174.83(19) . . . . ? O2 Ni1 Ni3 O1 -61.36(17) . . . . ? O8 Ni1 Ni3 O1 -125.60(17) . . . . ? O7 Ni1 Ni3 O1 118.07(16) . . . . ? O1 Ni1 Ni3 O11 -61.20(18) . . . . ? O4 Ni1 Ni3 O11 -2.36(17) . . . . ? N1 Ni1 Ni3 O11 123.97(18) . . . . ? O2 Ni1 Ni3 O11 -122.56(16) . . . . ? O8 Ni1 Ni3 O11 173.20(16) . . . . ? O7 Ni1 Ni3 O11 56.87(15) . . . . ? O1 Ni1 Ni3 N7 62.8(2) . . . . ? O4 Ni1 Ni3 N7 121.60(18) . . . . ? N1 Ni1 Ni3 N7 -112.1(2) . . . . ? O2 Ni1 Ni3 N7 1.40(19) . . . . ? O8 Ni1 Ni3 N7 -62.84(18) . . . . ? O7 Ni1 Ni3 N7 -179.17(18) . . . . ? O1 Ni1 Ni3 O14 178.5(2) . . . . ? O4 Ni1 Ni3 O14 -122.61(19) . . . . ? N1 Ni1 Ni3 O14 3.7(2) . . . . ? O2 Ni1 Ni3 O14 117.19(19) . . . . ? O8 Ni1 Ni3 O14 52.95(19) . . . . ? O7 Ni1 Ni3 O14 -63.38(18) . . . . ? O1 Ni1 Ni3 O8 125.60(17) . . . . ? O4 Ni1 Ni3 O8 -175.56(16) . . . . ? N1 Ni1 Ni3 O8 -49.23(18) . . . . ? O2 Ni1 Ni3 O8 64.24(16) . . . . ? O7 Ni1 Ni3 O8 -116.33(15) . . . . ? O1 Ni1 Ni3 O7 -118.07(16) . . . . ? O4 Ni1 Ni3 O7 -59.23(15) . . . . ? N1 Ni1 Ni3 O7 67.10(17) . . . . ? O2 Ni1 Ni3 O7 -179.43(15) . . . . ? O8 Ni1 Ni3 O7 116.33(15) . . . . ? O5 Ni2 O1 Ni1 42.54(17) . . . . ? N3 Ni2 O1 Ni1 -54.25(17) . . . . ? O10 Ni2 O1 Ni1 -144.83(16) . . . . ? N5 Ni2 O1 Ni1 127.63(17) . . . . ? O13 Ni2 O1 Ni1 -95.0(15) . . . . ? O5 Ni2 O1 Ni3 148.52(16) . . . . ? N3 Ni2 O1 Ni3 51.73(18) . . . . ? O10 Ni2 O1 Ni3 -38.85(17) . . . . ? N5 Ni2 O1 Ni3 -126.39(17) . . . . ? O13 Ni2 O1 Ni3 11.0(16) . . . . ? O4 Ni1 O1 Ni2 -15.19(18) . . . . ? N1 Ni1 O1 Ni2 154.9(9) . . . . ? O2 Ni1 O1 Ni2 -106.04(17) . . . . ? O8 Ni1 O1 Ni2 160.78(17) . . . . ? O7 Ni1 O1 Ni2 79.63(16) . . . . ? Ni3 Ni1 O1 Ni2 123.4(2) . . . . ? O4 Ni1 O1 Ni3 -138.57(12) . . . . ? N1 Ni1 O1 Ni3 31.6(11) . . . . ? O2 Ni1 O1 Ni3 130.58(13) . . . . ? O8 Ni1 O1 Ni3 37.40(12) . . . . ? O7 Ni1 O1 Ni3 -43.74(11) . . . . ? O11 Ni3 O1 Ni2 15.65(19) . . . . ? N7 Ni3 O1 Ni2 111.04(19) . . . . ? O14 Ni3 O1 Ni2 -136(2) . . . . ? O8 Ni3 O1 Ni2 -157.95(18) . . . . ? O7 Ni3 O1 Ni2 -75.99(16) . . . . ? Ni1 Ni3 O1 Ni2 -119.5(2) . . . . ? O11 Ni3 O1 Ni1 135.18(13) . . . . ? N7 Ni3 O1 Ni1 -129.42(16) . . . . ? O14 Ni3 O1 Ni1 -17(2) . . . . ? O8 Ni3 O1 Ni1 -38.41(12) . . . . ? O7 Ni3 O1 Ni1 43.55(11) . . . . ? O1 Ni1 O2 C1 -17.0(5) . . . . ? O4 Ni1 O2 C1 -117.4(4) . . . . ? N1 Ni1 O2 C1 155.3(5) . . . . ? O8 Ni1 O2 C1 63.1(4) . . . . ? O7 Ni1 O2 C1 18.8(10) . . . . ? Ni3 Ni1 O2 C1 21.5(5) . . . . ? O1 Ni1 O4 C6 -36.1(4) . . . . ? N1 Ni1 O4 C6 145.3(4) . . . . ? O2 Ni1 O4 C6 57.7(4) . . . . ? O8 Ni1 O4 C6 -129.1(17) . . . . ? O7 Ni1 O4 C6 -115.7(4) . . . . ? Ni3 Ni1 O4 C6 -74.0(4) . . . . ? O1 Ni2 O5 C6 -52.2(4) . . . . ? N3 Ni2 O5 C6 37.6(4) . . . . ? O10 Ni2 O5 C6 166.1(6) . . . . ? N5 Ni2 O5 C6 -144.9(4) . . . . ? O13 Ni2 O5 C6 124.4(4) . . . . ? O15 Mg1 O6 C11 132.4(5) . . . . ? O6 Mg1 O6 C11 178.4(4) 2_776 . . . ? O9 Mg1 O6 C11 39.9(3) . . . . ? O7 Mg1 O6 C11 -63.6(3) . . . . ? Mg1 Mg1 O6 C11 178.4(4) 2_776 . . . ? O15 Mg1 O6 Mg1 -46.0(5) . . . 2_776 ? O6 Mg1 O6 Mg1 0.0 2_776 . . 2_776 ? O9 Mg1 O6 Mg1 -138.47(15) . . . 2_776 ? O7 Mg1 O6 Mg1 118.00(15) . . . 2_776 ? O15 Mg1 O7 C20 85.1(3) . . . . ? O6 Mg1 O7 C20 -9.2(3) 2_776 . . . ? O9 Mg1 O7 C20 176.5(3) . . . . ? O6 Mg1 O7 C20 -89.7(3) . . . . ? Mg1 Mg1 O7 C20 -52.8(3) 2_776 . . . ? O15 Mg1 O7 Ni1 -132.42(15) . . . . ? O6 Mg1 O7 Ni1 133.23(14) 2_776 . . . ? O9 Mg1 O7 Ni1 -41.07(16) . . . . ? O6 Mg1 O7 Ni1 52.74(15) . . . . ? Mg1 Mg1 O7 Ni1 89.69(14) 2_776 . . . ? O15 Mg1 O7 Ni3 -48.07(17) . . . . ? O6 Mg1 O7 Ni3 -142.42(13) 2_776 . . . ? O9 Mg1 O7 Ni3 43.28(16) . . . . ? O6 Mg1 O7 Ni3 137.09(13) . . . . ? Mg1 Mg1 O7 Ni3 174.04(9) 2_776 . . . ? O1 Ni1 O7 C20 -72.2(3) . . . . ? O4 Ni1 O7 C20 27.1(3) . . . . ? N1 Ni1 O7 C20 115.4(3) . . . . ? O2 Ni1 O7 C20 -108.7(8) . . . . ? O8 Ni1 O7 C20 -153.8(3) . . . . ? Ni3 Ni1 O7 C20 -111.7(3) . . . . ? O1 Ni1 O7 Mg1 144.09(16) . . . . ? O4 Ni1 O7 Mg1 -116.60(14) . . . . ? N1 Ni1 O7 Mg1 -28.30(17) . . . . ? O2 Ni1 O7 Mg1 107.5(7) . . . . ? O8 Ni1 O7 Mg1 62.46(14) . . . . ? Ni3 Ni1 O7 Mg1 104.55(15) . . . . ? O1 Ni1 O7 Ni3 39.54(11) . . . . ? O4 Ni1 O7 Ni3 138.85(11) . . . . ? N1 Ni1 O7 Ni3 -132.85(13) . . . . ? O2 Ni1 O7 Ni3 3.0(8) . . . . ? O8 Ni1 O7 Ni3 -42.09(10) . . . . ? O1 Ni3 O7 C20 78.2(3) . . . . ? O11 Ni3 O7 C20 -20.7(3) . . . . ? N7 Ni3 O7 C20 121.6(8) . . . . ? O14 Ni3 O7 C20 -105.0(3) . . . . ? O8 Ni3 O7 C20 160.9(3) . . . . ? Ni1 Ni3 O7 C20 117.6(3) . . . . ? O1 Ni3 O7 Mg1 -144.20(15) . . . . ? O11 Ni3 O7 Mg1 116.87(14) . . . . ? N7 Ni3 O7 Mg1 -100.8(8) . . . . ? O14 Ni3 O7 Mg1 32.51(16) . . . . ? O8 Ni3 O7 Mg1 -61.56(14) . . . . ? Ni1 Ni3 O7 Mg1 -104.86(15) . . . . ? O1 Ni3 O7 Ni1 -39.34(11) . . . . ? O11 Ni3 O7 Ni1 -138.27(11) . . . . ? N7 Ni3 O7 Ni1 4.0(9) . . . . ? O14 Ni3 O7 Ni1 137.38(12) . . . . ? O8 Ni3 O7 Ni1 43.31(10) . . . . ? O1 Ni3 O8 C29 160.5(4) . . . . ? O11 Ni3 O8 C29 66.8(13) . . . . ? N7 Ni3 O8 C29 -105.3(4) . . . . ? O14 Ni3 O8 C29 -18.1(4) . . . . ? O7 Ni3 O8 C29 81.2(4) . . . . ? Ni1 Ni3 O8 C29 125.2(4) . . . . ? O1 Ni3 O8 Ni1 35.37(11) . . . . ? O11 Ni3 O8 Ni1 -58.4(12) . . . . ? N7 Ni3 O8 Ni1 129.54(15) . . . . ? O14 Ni3 O8 Ni1 -143.26(12) . . . . ? O7 Ni3 O8 Ni1 -44.00(10) . . . . ? O1 Ni1 O8 C29 -165.3(4) . . . . ? O4 Ni1 O8 C29 -71.5(18) . . . . ? N1 Ni1 O8 C29 13.9(4) . . . . ? O2 Ni1 O8 C29 101.7(4) . . . . ? O7 Ni1 O8 C29 -85.1(3) . . . . ? Ni3 Ni1 O8 C29 -129.5(4) . . . . ? O1 Ni1 O8 Ni3 -35.75(11) . . . . ? O4 Ni1 O8 Ni3 58.1(18) . . . . ? N1 Ni1 O8 Ni3 143.46(13) . . . . ? O2 Ni1 O8 Ni3 -128.79(12) . . . . ? O7 Ni1 O8 Ni3 44.46(10) . . . . ? O15 Mg1 O9 C29 96.9(4) . . . . ? O6 Mg1 O9 C29 -174.8(3) 2_776 . . . ? O7 Mg1 O9 C29 -2.2(4) . . . . ? O6 Mg1 O9 C29 -101.8(4) . . . . ? Mg1 Mg1 O9 C29 -129.9(4) 2_776 . . . ? O1 Ni2 O10 C34 55.5(4) . . . . ? O5 Ni2 O10 C34 -162.7(6) . . . . ? N3 Ni2 O10 C34 -33.7(4) . . . . ? N5 Ni2 O10 C34 148.6(4) . . . . ? O13 Ni2 O10 C34 -120.7(4) . . . . ? O1 Ni3 O11 C34 22.0(4) . . . . ? N7 Ni3 O11 C34 -73.2(4) . . . . ? O14 Ni3 O11 C34 -159.7(4) . . . . ? O8 Ni3 O11 C34 114.8(11) . . . . ? O7 Ni3 O11 C34 100.6(4) . . . . ? Ni1 Ni3 O11 C34 60.7(4) . . . . ? O1 Ni2 O13 C48 171.7(14) . . . . ? O5 Ni2 O13 C48 34.0(4) . . . . ? N3 Ni2 O13 C48 130.9(4) . . . . ? O10 Ni2 O13 C48 -138.1(4) . . . . ? N5 Ni2 O13 C48 -50.8(4) . . . . ? O1 Ni3 O14 C49 63(2) . . . . ? O11 Ni3 O14 C49 -89.2(5) . . . . ? N7 Ni3 O14 C49 175.9(5) . . . . ? O8 Ni3 O14 C49 84.5(5) . . . . ? O7 Ni3 O14 C49 3.3(5) . . . . ? Ni1 Ni3 O14 C49 47.3(5) . . . . ? O6 Mg1 O15 C49 170.2(5) 2_776 . . . ? O9 Mg1 O15 C49 -52.3(5) . . . . ? O7 Mg1 O15 C49 50.8(5) . . . . ? O6 Mg1 O15 C49 -145.2(5) . . . . ? Mg1 Mg1 O15 C49 -179.3(4) 2_776 . . . ? O1 Ni1 N1 C11 -87.4(12) . . . . ? O4 Ni1 N1 C11 82.9(5) . . . . ? O2 Ni1 N1 C11 173.2(5) . . . . ? O8 Ni1 N1 C11 -93.1(5) . . . . ? O7 Ni1 N1 C11 -13.4(5) . . . . ? Ni3 Ni1 N1 C11 -59.3(5) . . . . ? O1 Ni1 N1 N2 108.3(10) . . . . ? O4 Ni1 N1 N2 -81.4(3) . . . . ? O2 Ni1 N1 N2 8.9(3) . . . . ? O8 Ni1 N1 N2 102.6(3) . . . . ? O7 Ni1 N1 N2 -177.8(3) . . . . ? Ni3 Ni1 N1 N2 136.4(3) . . . . ? C11 N1 N2 C13 -0.7(5) . . . . ? Ni1 N1 N2 C13 168.2(3) . . . . ? O1 Ni2 N3 C20 -6.3(4) . . . . ? O5 Ni2 N3 C20 -102.1(4) . . . . ? O10 Ni2 N3 C20 87.1(4) . . . . ? N5 Ni2 N3 C20 136(3) . . . . ? O13 Ni2 N3 C20 170.4(4) . . . . ? O1 Ni2 N3 N4 -167.4(3) . . . . ? O5 Ni2 N3 N4 96.8(3) . . . . ? O10 Ni2 N3 N4 -73.9(3) . . . . ? N5 Ni2 N3 N4 -25(3) . . . . ? O13 Ni2 N3 N4 9.4(3) . . . . ? C20 N3 N4 C22 -0.7(5) . . . . ? Ni2 N3 N4 C22 165.2(3) . . . . ? O1 Ni2 N5 C39 82.1(5) . . . . ? O5 Ni2 N5 C39 177.7(5) . . . . ? N3 Ni2 N5 C39 -60(3) . . . . ? O10 Ni2 N5 C39 -11.2(5) . . . . ? O13 Ni2 N5 C39 -94.5(5) . . . . ? O1 Ni2 N5 N6 -99.0(4) . . . . ? O5 Ni2 N5 N6 -3.4(4) . . . . ? N3 Ni2 N5 N6 119(3) . . . . ? O10 Ni2 N5 N6 167.7(4) . . . . ? O13 Ni2 N5 N6 84.4(4) . . . . ? C39 N5 N6 C41 -0.2(6) . . . . ? Ni2 N5 N6 C41 -179.4(3) . . . . ? O1 Ni3 N7 C54 -147.4(5) . . . . ? O11 Ni3 N7 C54 -47.5(5) . . . . ? O14 Ni3 N7 C54 36.0(5) . . . . ? O8 Ni3 N7 C54 131.6(5) . . . . ? O7 Ni3 N7 C54 170.2(7) . . . . ? Ni1 Ni3 N7 C54 173.8(5) . . . . ? O1 Ni3 N7 N8 18.5(4) . . . . ? O11 Ni3 N7 N8 118.4(4) . . . . ? O14 Ni3 N7 N8 -158.0(4) . . . . ? O8 Ni3 N7 N8 -62.5(4) . . . . ? O7 Ni3 N7 N8 -23.8(11) . . . . ? Ni1 Ni3 N7 N8 -20.3(4) . . . . ? C54 N7 N8 C56 0.4(6) . . . . ? Ni3 N7 N8 C56 -168.6(4) . . . . ? Ni1 O2 C1 O3 -2.9(8) . . . . ? Ni1 O2 C1 C2 174.4(4) . . . . ? O3 C1 C2 C4 -66.9(8) . . . . ? O2 C1 C2 C4 115.6(7) . . . . ? O3 C1 C2 C5 59.3(8) . . . . ? O2 C1 C2 C5 -118.1(6) . . . . ? O3 C1 C2 C3 173.7(7) . . . . ? O2 C1 C2 C3 -3.8(9) . . . . ? Ni1 O4 C6 O5 41.5(7) . . . . ? Ni1 O4 C6 C7 -141.1(3) . . . . ? Ni2 O5 C6 O4 11.4(7) . . . . ? Ni2 O5 C6 C7 -166.1(3) . . . . ? O4 C6 C7 C10 -96.2(5) . . . . ? O5 C6 C7 C10 81.4(5) . . . . ? O4 C6 C7 C8 25.1(6) . . . . ? O5 C6 C7 C8 -157.2(5) . . . . ? O4 C6 C7 C9 144.8(5) . . . . ? O5 C6 C7 C9 -37.5(6) . . . . ? N2 N1 C11 O6 -177.2(4) . . . . ? Ni1 N1 C11 O6 17.2(8) . . . . ? N2 N1 C11 C12 0.6(5) . . . . ? Ni1 N1 C11 C12 -165.0(4) . . . . ? Mg1 O6 C11 N1 -154.5(3) 2_776 . . . ? Mg1 O6 C11 N1 27.7(6) . . . . ? Mg1 O6 C11 C12 28.2(7) 2_776 . . . ? Mg1 O6 C11 C12 -149.6(4) . . . . ? N1 C11 C12 C13 -0.2(6) . . . . ? O6 C11 C12 C13 177.3(5) . . . . ? N1 N2 C13 C12 0.6(6) . . . . ? N1 N2 C13 C14 -180.0(4) . . . . ? C11 C12 C13 N2 -0.2(6) . . . . ? C11 C12 C13 C14 -179.6(5) . . . . ? N2 C13 C14 C19 -24.4(9) . . . . ? C12 C13 C14 C19 155.0(7) . . . . ? N2 C13 C14 C15 153.6(5) . . . . ? C12 C13 C14 C15 -27.1(9) . . . . ? C19 C14 C15 C16 -2.4(9) . . . . ? C13 C14 C15 C16 179.5(6) . . . . ? C14 C15 C16 C17 0.1(11) . . . . ? C15 C16 C17 C18 1.9(12) . . . . ? C16 C17 C18 C19 -1.5(13) . . . . ? C15 C14 C19 C18 2.8(11) . . . . ? C13 C14 C19 C18 -179.2(6) . . . . ? C17 C18 C19 C14 -0.9(13) . . . . ? Mg1 O7 C20 N3 171.8(3) . . . . ? Ni1 O7 C20 N3 33.7(5) . . . . ? Ni3 O7 C20 N3 -57.9(4) . . . . ? Mg1 O7 C20 C21 -10.5(6) . . . . ? Ni1 O7 C20 C21 -148.6(4) . . . . ? Ni3 O7 C20 C21 119.8(4) . . . . ? N4 N3 C20 O7 177.8(4) . . . . ? Ni2 N3 C20 O7 14.8(6) . . . . ? N4 N3 C20 C21 -0.3(5) . . . . ? Ni2 N3 C20 C21 -163.3(3) . . . . ? O7 C20 C21 C22 -176.8(4) . . . . ? N3 C20 C21 C22 1.1(5) . . . . ? N3 N4 C22 C21 1.4(5) . . . . ? N3 N4 C22 C23 -176.0(4) . . . . ? C20 C21 C22 N4 -1.5(5) . . . . ? C20 C21 C22 C23 175.5(5) . . . . ? N4 C22 C23 C28 -4.6(8) . . . . ? C21 C22 C23 C28 178.9(5) . . . . ? N4 C22 C23 C24 172.6(6) . . . . ? C21 C22 C23 C24 -3.9(9) . . . . ? C28 C23 C24 C25 0.6(11) . . . . ? C22 C23 C24 C25 -176.8(7) . . . . ? C23 C24 C25 C26 -0.9(15) . . . . ? C24 C25 C26 C27 -0.4(14) . . . . ? C25 C26 C27 C28 1.8(11) . . . . ? C24 C23 C28 C27 0.8(8) . . . . ? C22 C23 C28 C27 178.1(5) . . . . ? C26 C27 C28 C23 -2.1(8) . . . . ? Mg1 O9 C29 O8 -0.5(7) . . . . ? Mg1 O9 C29 C30 -178.8(4) . . . . ? Ni3 O8 C29 O9 -51.5(6) . . . . ? Ni1 O8 C29 O9 55.8(6) . . . . ? Ni3 O8 C29 C30 126.9(4) . . . . ? Ni1 O8 C29 C30 -125.8(4) . . . . ? O9 C29 C30 C31A -119.7(10) . . . . ? O8 C29 C30 C31A 61.9(11) . . . . ? O9 C29 C30 C32A 11.9(10) . . . . ? O8 C29 C30 C32A -166.6(8) . . . . ? O9 C29 C30 C33B 72.9(8) . . . . ? O8 C29 C30 C33B -105.5(7) . . . . ? O9 C29 C30 C31B -161.2(10) . . . . ? O8 C29 C30 C31B 20.4(11) . . . . ? O9 C29 C30 C33A 123.7(8) . . . . ? O8 C29 C30 C33A -54.8(9) . . . . ? O9 C29 C30 C32B -44.4(8) . . . . ? O8 C29 C30 C32B 137.2(6) . . . . ? Ni3 O11 C34 O10 -15.9(8) . . . . ? Ni3 O11 C34 C35 165.9(3) . . . . ? Ni2 O10 C34 O11 -31.8(7) . . . . ? Ni2 O10 C34 C35 146.3(4) . . . . ? O11 C34 C35 C37 -30.1(8) . . . . ? O10 C34 C35 C37 151.6(7) . . . . ? O11 C34 C35 C36 93.5(7) . . . . ? O10 C34 C35 C36 -84.7(7) . . . . ? O11 C34 C35 C38 -149.4(6) . . . . ? O10 C34 C35 C38 32.3(8) . . . . ? N6 N5 C39 O12 -178.7(5) . . . . ? Ni2 N5 C39 O12 0.3(9) . . . . ? N6 N5 C39 C40 0.6(6) . . . . ? Ni2 N5 C39 C40 179.6(4) . . . . ? N5 C39 C40 C41 -0.8(7) . . . . ? O12 C39 C40 C41 178.4(6) . . . . ? N5 N6 C41 C40 -0.3(6) . . . . ? N5 N6 C41 C42 178.4(5) . . . . ? C39 C40 C41 N6 0.6(6) . . . . ? C39 C40 C41 C42 -177.9(6) . . . . ? N6 C41 C42 C47 -12.9(9) . . . . ? C40 C41 C42 C47 165.4(7) . . . . ? N6 C41 C42 C43 170.5(5) . . . . ? C40 C41 C42 C43 -11.2(9) . . . . ? C47 C42 C43 C44 1.6(10) . . . . ? C41 C42 C43 C44 178.4(5) . . . . ? C42 C43 C44 C45 -0.3(10) . . . . ? C43 C44 C45 C46 -0.9(11) . . . . ? C44 C45 C46 C47 0.9(14) . . . . ? C43 C42 C47 C46 -1.7(12) . . . . ? C41 C42 C47 C46 -178.5(8) . . . . ? C45 C46 C47 C42 0.5(15) . . . . ? Mg1 O15 C49 O14 -15.1(8) . . . . ? Mg1 O15 C49 C50 166.0(4) . . . . ? Ni3 O14 C49 O15 -17.0(8) . . . . ? Ni3 O14 C49 C50 162.0(3) . . . . ? O15 C49 C50 C53 -127.7(5) . . . . ? O14 C49 C50 C53 53.3(6) . . . . ? O15 C49 C50 C52 112.1(6) . . . . ? O14 C49 C50 C52 -67.0(7) . . . . ? O15 C49 C50 C51 -7.5(7) . . . . ? O14 C49 C50 C51 173.4(5) . . . . ? N8 N7 C54 O16 179.8(6) . . . . ? Ni3 N7 C54 O16 -12.1(9) . . . . ? N8 N7 C54 C55 -0.7(7) . . . . ? Ni3 N7 C54 C55 167.4(4) . . . . ? N7 C54 C55 C56 0.8(8) . . . . ? O16 C54 C55 C56 -179.7(7) . . . . ? C54 C55 C56 C57A 173.8(8) . . . . ? C54 C55 C56 N8 -0.5(8) . . . . ? C54 C55 C56 C57B -174.6(8) . . . . ? N7 N8 C56 C57A -172.4(10) . . . . ? N7 N8 C56 C55 0.1(7) . . . . ? N7 N8 C56 C57B 175.6(6) . . . . ? C55 C56 C57A C58A 165.3(7) . . . . ? N8 C56 C57A C58A -22.7(13) . . . . ? C57B C56 C57A C58A 7.3(16) . . . . ? C55 C56 C57A C62A -11.4(13) . . . . ? N8 C56 C57A C62A 160.7(8) . . . . ? C57B C56 C57A C62A -169(2) . . . . ? C56 C57A C58A C59A -177.1(9) . . . . ? C62A C57A C58A C59A 0.0 . . . . ? C57A C58A C59A C60A 0.0 . . . . ? C58A C59A C60A C61A 0.0 . . . . ? C59A C60A C61A C62A 0.0 . . . . ? C60A C61A C62A C57A 0.0 . . . . ? C56 C57A C62A C61A 176.4(12) . . . . ? C58A C57A C62A C61A 0.0 . . . . ? C57A C56 C57B C62B 7.8(16) . . . . ? C55 C56 C57B C62B -21.1(15) . . . . ? N8 C56 C57B C62B 165.2(9) . . . . ? C57A C56 C57B C58B -173(2) . . . . ? C55 C56 C57B C58B 157.7(10) . . . . ? N8 C56 C57B C58B -16.1(12) . . . . ? C62B C57B C58B C60B -0.7(18) . . . . ? C56 C57B C58B C60B -179.3(11) . . . . ? C61B C59B C60B C58B -13(3) . . . . ? C57B C58B C60B C59B 6(2) . . . . ? C60B C59B C61B C62B 13(3) . . . . ? C58B C57B C62B C61B 1.7(19) . . . . ? C56 C57B C62B C61B -179.6(13) . . . . ? C59B C61B C62B C57B -8(2) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N8 H8 O3 0.88 2.00 2.874(7) 172.8 . N6 H6 O5 0.88 2.20 2.733(5) 118.4 . N4 H4 N1S 0.88 2.67 3.239(6) 123.8 . N4 H4 O13 0.88 2.27 2.819(5) 120.2 . N2 H2 O2 0.88 2.16 2.715(5) 120.3 . O16 H16 O14 0.84 1.85 2.655(5) 158.8 . O12 H12 O10 0.84 1.87 2.668(5) 158.9 . _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.945 _refine_diff_density_min -0.510 _refine_diff_density_rms 0.097 data_s1334abs _database_code_CSD 208979 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _publ_section_exptl_refinement ; The structure was solved by direct methods. The asymmetric unit contains the cluster, together with a number of MeCN molecules, some at 0.5 occupancy. Three Ph rings were disordered over 2 sites whose occupancies were constrained to sum to 1.0, as were the atoms C141 and C142 (of a t-Bu group); the Me3CCO2H group O35 - C152 was poorly ordered and its geometry was restrained to be the same as for O33 - C147. Most non-H atoms were refined anisotropically, except for some of the disordered or partially occupied atoms. H atoms were included in calculated positions. ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C169 H205 N27 Ni8 O37 Sr' _chemical_formula_weight 3763.75 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' Sr Sr -1.5307 3.2498 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 19.0435(7) _cell_length_b 19.1516(7) _cell_length_c 30.8891(12) _cell_angle_alpha 90.0490(10) _cell_angle_beta 96.8410(10) _cell_angle_gamma 119.0340(10) _cell_volume 9757.4(6) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9452 _cell_measurement_theta_min 2.20 _cell_measurement_theta_max 25.95 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.281 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3932 _exptl_absorpt_coefficient_mu 1.098 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7342 _exptl_absorpt_correction_T_max 0.8103 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 77757 _diffrn_reflns_av_R_equivalents 0.0293 _diffrn_reflns_av_sigmaI/netI 0.0529 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.12 _diffrn_reflns_theta_max 26.37 _reflns_number_total 39166 _reflns_number_gt 28721 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1160P)^2^+13.3269P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 39166 _refine_ls_number_parameters 2294 _refine_ls_number_restraints 1442 _refine_ls_R_factor_all 0.0848 _refine_ls_R_factor_gt 0.0595 _refine_ls_wR_factor_ref 0.1931 _refine_ls_wR_factor_gt 0.1746 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.057 _refine_ls_shift/su_mean 0.006 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 Sr1 Sr 0.92621(2) 0.27401(2) 0.764915(12) 0.02402(9) Uani 1 1 d . . . Ni1 Ni 0.79490(3) 0.54078(3) 0.578659(17) 0.02525(12) Uani 1 1 d . . . Ni2 Ni 0.67213(3) 0.34372(3) 0.589966(18) 0.02522(12) Uani 1 1 d . . . Ni3 Ni 0.79184(3) 0.42299(3) 0.674503(17) 0.02528(12) Uani 1 1 d . . . Ni4 Ni 0.74649(3) 0.22770(3) 0.701371(17) 0.02543(12) Uani 1 1 d . . . Ni5 Ni 1.11014(3) 0.33993(3) 0.828413(17) 0.02554(12) Uani 1 1 d . . . Ni6 Ni 1.19481(3) 0.54850(3) 0.821395(17) 0.02501(12) Uani 1 1 d . . . Ni7 Ni 1.28833(4) 0.74156(3) 0.886743(18) 0.03309(14) Uani 1 1 d . . . Ni8 Ni 1.29322(3) 0.57121(3) 0.911654(18) 0.02996(13) Uani 1 1 d . . . O1 O 0.78257(16) 0.44282(17) 0.60830(9) 0.0250(6) Uani 1 1 d . . . O2 O 0.8940(2) 0.74509(19) 0.60679(11) 0.0380(7) Uani 1 1 d . . . H2 H 0.8902 0.7048 0.6195 0.057 Uiso 1 1 calc R . . O3 O 0.68780(18) 0.52756(18) 0.59086(10) 0.0323(7) Uani 1 1 d . . . O4 O 0.59922(17) 0.39640(18) 0.58045(10) 0.0307(7) Uani 1 1 d . . . O5 O 0.74466(18) 0.48574(18) 0.51655(10) 0.0309(7) Uani 1 1 d . . . O6 O 0.68371(18) 0.35318(18) 0.52505(10) 0.0294(6) Uani 1 1 d . . . O7 O 0.84863(17) 0.61119(18) 0.63855(9) 0.0290(6) Uani 1 1 d . . . O8 O 0.46760(19) 0.2629(2) 0.55127(13) 0.0438(8) Uani 1 1 d . . . H8 H 0.5033 0.3098 0.5600 0.066 Uiso 1 1 calc R . . O9 O 0.80656(16) 0.32213(17) 0.66296(9) 0.0247(6) Uani 1 1 d . . . O10 O 0.67082(17) 0.35101(18) 0.65709(9) 0.0279(6) Uani 1 1 d . . . O11 O 0.95172(17) 0.38805(17) 0.70216(9) 0.0274(6) Uani 1 1 d . . . O12 O 0.77832(18) 0.40363(18) 0.74053(9) 0.0299(6) Uani 1 1 d . . . O13 O 0.80897(17) 0.30707(17) 0.75513(9) 0.0264(6) Uani 1 1 d . . . O14 O 0.72432(17) 0.14363(18) 0.65104(10) 0.0294(6) Uani 1 1 d . . . O15 O 0.84077(17) 0.19971(17) 0.69360(9) 0.0276(6) Uani 1 1 d . . . O16 O 0.69246(17) 0.13599(18) 0.73965(10) 0.0311(7) Uani 1 1 d . . . O17 O 0.80181(17) 0.15504(18) 0.78545(10) 0.0317(7) Uani 1 1 d . . . O18 O 0.98451(18) 0.18202(18) 0.76372(10) 0.0316(7) Uani 1 1 d . . . O19 O 1.10535(18) 0.23767(17) 0.80544(10) 0.0321(7) Uani 1 1 d . . . O20 O 0.98802(17) 0.27640(17) 0.84256(9) 0.0279(6) Uani 1 1 d . . . O21 O 1.09089(18) 0.28912(18) 0.88855(10) 0.0326(7) Uani 1 1 d . . . O22 O 1.08147(17) 0.36320(17) 0.76584(9) 0.0260(6) Uani 1 1 d . . . O23 O 1.18438(17) 0.48661(17) 0.76311(9) 0.0272(6) Uani 1 1 d . . . O24 O 0.98779(17) 0.43519(17) 0.80460(10) 0.0290(6) Uani 1 1 d . . . O25 O 1.11161(17) 0.44340(17) 0.85109(9) 0.0265(6) Uani 1 1 d . . . O26 O 1.28673(17) 0.53054(17) 0.84792(9) 0.0296(6) Uani 1 1 d . . . O27 O 1.22967(18) 0.62169(17) 0.87825(9) 0.0294(6) Uani 1 1 d . . . O28 O 1.26970(18) 0.75537(17) 0.81933(9) 0.0302(7) Uani 1 1 d . . . O29 O 1.3056(2) 0.7400(2) 0.95293(11) 0.0473(9) Uani 1 1 d . . . O30 O 1.2999(2) 0.62324(19) 0.97105(10) 0.0383(8) Uani 1 1 d . . . O31 O 1.39710(19) 0.7568(2) 0.87825(11) 0.0400(8) Uani 1 1 d . . . O32 O 1.41205(19) 0.66006(18) 0.91093(10) 0.0365(7) Uani 1 1 d . . . O37 O 1.4749(3) 0.5890(2) 0.96055(16) 0.0721(14) Uani 1 1 d . . . H37 H 1.4651 0.6189 0.9440 0.108 Uiso 1 1 calc R . . N1 N 0.8190(2) 0.6472(2) 0.55038(12) 0.0298(8) Uani 1 1 d . . . N2 N 0.7944(2) 0.6482(2) 0.50707(12) 0.0322(8) Uani 1 1 d . . . H2A H 0.7645 0.6050 0.4893 0.039 Uiso 1 1 calc R . . N3 N 0.7815(2) 0.5217(2) 0.68849(12) 0.0352(9) Uani 1 1 d . . . N4 N 0.7314(3) 0.5169(3) 0.71794(17) 0.0612(15) Uani 1 1 d . A . H4 H 0.7105 0.4776 0.7354 0.073 Uiso 1 1 calc R . . N5 N 0.9121(2) 0.5604(2) 0.56865(12) 0.0304(8) Uani 1 1 d . . . N6 N 0.5679(2) 0.2335(2) 0.58099(12) 0.0300(8) Uani 1 1 d . . . N7 N 0.5664(2) 0.1665(2) 0.59671(12) 0.0298(8) Uani 1 1 d . . . H7 H 0.6100 0.1643 0.6078 0.036 Uiso 1 1 calc R . . N8 N 0.7383(2) 0.2807(2) 0.59272(11) 0.0260(7) Uani 1 1 d . . . N9 N 0.7559(2) 0.2606(2) 0.55464(11) 0.0256(7) Uani 1 1 d . . . H9 H 0.7218 0.2430 0.5302 0.031 Uiso 1 1 calc R . . N10 N 0.6445(2) 0.2368(2) 0.69434(12) 0.0274(8) Uani 1 1 d . . . N11 N 0.5767(2) 0.1771(2) 0.70857(12) 0.0317(8) Uani 1 1 d . . . H11 H 0.5749 0.1354 0.7215 0.038 Uiso 1 1 calc R . . N12 N 0.9168(2) 0.4852(2) 0.68182(11) 0.0263(7) Uani 1 1 d . . . N13 N 0.9581(2) 0.5645(2) 0.67643(12) 0.0291(8) Uani 1 1 d . . . H13 H 0.9353 0.5934 0.6678 0.035 Uiso 1 1 calc R . . N14 N 1.0965(2) 0.5644(2) 0.80540(11) 0.0271(7) Uani 1 1 d . . . N15 N 1.1045(2) 0.6376(2) 0.79798(12) 0.0315(8) Uani 1 1 d . . . H15 H 1.1514 0.6821 0.8003 0.038 Uiso 1 1 calc R . . N16 N 1.1799(2) 0.4791(2) 0.92160(11) 0.0302(8) Uani 1 1 d . . . N17 N 1.1577(2) 0.4707(2) 0.96214(12) 0.0332(8) Uani 1 1 d . . . H17 H 1.1923 0.4863 0.9864 0.040 Uiso 1 1 calc R . . N18 N 1.2319(2) 0.3938(2) 0.83272(12) 0.0294(8) Uani 1 1 d . . . N19 N 1.2639(2) 0.3443(2) 0.82925(13) 0.0350(9) Uani 1 1 d . . . H19 H 1.2350 0.2921 0.8239 0.042 Uiso 1 1 calc R . . N20 N 1.2731(2) 0.6462(2) 0.78990(11) 0.0270(7) Uani 1 1 d . . . N21 N 1.3199(2) 0.6355(2) 0.76335(11) 0.0289(8) Uani 1 1 d . . . H21 H 1.3127 0.5884 0.7548 0.035 Uiso 1 1 calc R . . N22 N 1.3386(2) 0.4994(2) 0.93890(12) 0.0367(9) Uani 1 1 d . . . N23 N 1.2940(2) 0.4179(2) 0.93548(12) 0.0347(9) Uani 1 1 d . . . H23 H 1.2416 0.3912 0.9265 0.042 Uiso 1 1 calc R . . C1 C 0.8604(3) 0.7234(3) 0.56502(15) 0.0310(9) Uani 1 1 d U . . C2 C 0.8638(3) 0.7737(3) 0.53149(16) 0.0348(9) Uani 1 1 d U . . H2B H 0.8898 0.8305 0.5337 0.042 Uiso 1 1 calc R . . C3 C 0.8219(3) 0.7240(3) 0.49494(16) 0.0336(9) Uani 1 1 d U . . C4 C 0.8062(3) 0.7423(3) 0.44982(16) 0.0361(9) Uani 1 1 d U . . C5 C 0.7363(3) 0.6926(3) 0.42250(17) 0.0427(10) Uani 1 1 d U . . H5 H 0.6970 0.6443 0.4328 0.051 Uiso 1 1 calc R . . C6 C 0.7221(3) 0.7115(4) 0.38032(18) 0.0487(11) Uani 1 1 d U . . H6 H 0.6730 0.6766 0.3622 0.058 Uiso 1 1 calc R . . C7 C 0.7782(4) 0.7798(3) 0.36475(19) 0.0521(12) Uani 1 1 d U . . H7A H 0.7682 0.7927 0.3358 0.062 Uiso 1 1 calc R . . C8 C 0.8514(4) 0.8314(4) 0.3917(2) 0.0624(15) Uani 1 1 d U . . H8A H 0.8913 0.8787 0.3810 0.075 Uiso 1 1 calc R . . C9 C 0.8641(4) 0.8118(3) 0.43388(19) 0.0520(12) Uani 1 1 d U . . H9A H 0.9129 0.8464 0.4523 0.062 Uiso 1 1 calc R . . C10 C 0.6177(3) 0.4694(3) 0.58648(15) 0.0333(9) Uani 1 1 d U . . C11 C 0.5474(3) 0.4863(3) 0.5895(2) 0.0536(12) Uani 1 1 d U . . C12 C 0.5125(5) 0.4553(5) 0.6286(3) 0.106(2) Uani 1 1 d U . . H12A H 0.4972 0.3985 0.6291 0.159 Uiso 1 1 calc R . . H12B H 0.4642 0.4611 0.6291 0.159 Uiso 1 1 calc R . . H12C H 0.5522 0.4850 0.6542 0.159 Uiso 1 1 calc R . . C13 C 0.5775(3) 0.5757(3) 0.5889(2) 0.0482(12) Uani 1 1 d U . . H13A H 0.5333 0.5864 0.5933 0.072 Uiso 1 1 calc R . . H13B H 0.5958 0.5943 0.5607 0.072 Uiso 1 1 calc R . . H13C H 0.6227 0.6041 0.6124 0.072 Uiso 1 1 calc R . . C14 C 0.4818(4) 0.4413(5) 0.5487(4) 0.111(3) Uani 1 1 d U . . H14A H 0.4551 0.3835 0.5520 0.166 Uiso 1 1 calc R . . H14B H 0.5080 0.4530 0.5221 0.166 Uiso 1 1 calc R . . H14C H 0.4414 0.4593 0.5464 0.166 Uiso 1 1 calc R . . C15 C 0.7030(2) 0.4127(3) 0.50248(14) 0.0263(8) Uani 1 1 d U . . C16 C 0.6722(3) 0.3927(3) 0.45322(15) 0.0332(9) Uani 1 1 d U . . C17 C 0.6894(3) 0.4682(3) 0.42938(16) 0.0450(11) Uani 1 1 d U . . H17A H 0.7479 0.5050 0.4329 0.068 Uiso 1 1 calc R . . H17B H 0.6623 0.4945 0.4417 0.068 Uiso 1 1 calc R . . H17C H 0.6688 0.4537 0.3982 0.068 Uiso 1 1 calc R . . C18 C 0.5809(3) 0.3354(3) 0.44824(18) 0.0498(13) Uani 1 1 d U . . H18A H 0.5538 0.3627 0.4592 0.075 Uiso 1 1 calc R . . H18B H 0.5701 0.2886 0.4650 0.075 Uiso 1 1 calc R . . H18C H 0.5603 0.3180 0.4173 0.075 Uiso 1 1 calc R . . C19 C 0.7139(4) 0.3508(4) 0.43495(18) 0.0569(14) Uani 1 1 d U . . H19A H 0.6931 0.3350 0.4039 0.085 Uiso 1 1 calc R . . H19B H 0.7028 0.3031 0.4509 0.085 Uiso 1 1 calc R . . H19C H 0.7725 0.3873 0.4383 0.085 Uiso 1 1 calc R . . C20 C 0.7999(3) 0.5890(3) 0.66938(15) 0.0327(9) Uani 1 1 d U . . C21 C 0.7619(3) 0.6281(3) 0.68644(17) 0.0434(11) Uani 1 1 d U A . H21A H 0.7658 0.6776 0.6784 0.052 Uiso 1 1 calc R . . C22 C 0.7181(4) 0.5801(4) 0.7170(2) 0.0611(14) Uani 1 1 d U . . C23 C 0.6500(3) 0.5783(3) 0.73844(19) 0.0555(16) Uani 0.616(6) 1 d PGU A 1 C24 C 0.6609(3) 0.6531(3) 0.75056(16) 0.0673(14) Uani 1 1 d GU . . H24 H 0.7054 0.7001 0.7425 0.081 Uiso 1 1 calc R A 1 C25 C 0.6065(3) 0.6592(3) 0.77450(17) 0.0800(16) Uani 1 1 d GU A . H25 H 0.6139 0.7104 0.7828 0.096 Uiso 1 1 calc R B 1 C26 C 0.5413(4) 0.5904(4) 0.7863(2) 0.083(2) Uani 0.616(6) 1 d PGU A 1 H26 H 0.5041 0.5945 0.8027 0.099 Uiso 0.616(6) 1 calc PR A 1 C27 C 0.5304(3) 0.5155(3) 0.7742(2) 0.076(2) Uani 0.616(6) 1 d PGU A 1 H27 H 0.4859 0.4685 0.7823 0.092 Uiso 0.616(6) 1 calc PR A 1 C28 C 0.5848(4) 0.5095(3) 0.7503(2) 0.065(2) Uani 0.616(6) 1 d PGU A 1 H28 H 0.5774 0.4583 0.7420 0.077 Uiso 0.616(6) 1 calc PR A 1 C23B C 0.6966(11) 0.6055(10) 0.7593(5) 0.0601(18) Uani 0.384(6) 1 d PU A 2 C26B C 0.6160(13) 0.6332(12) 0.8210(6) 0.079(2) Uani 0.384(6) 1 d PU A 2 H26B H 0.5844 0.6367 0.8417 0.095 Uiso 0.384(6) 1 calc PR A 2 C27B C 0.6725(13) 0.6033(12) 0.8343(6) 0.073(3) Uani 0.384(6) 1 d PU A 2 H27B H 0.6821 0.5923 0.8637 0.087 Uiso 0.384(6) 1 calc PR A 2 C28B C 0.7112(11) 0.5917(10) 0.8023(5) 0.062(2) Uani 0.384(6) 1 d PU A 2 H28B H 0.7492 0.5737 0.8102 0.074 Uiso 0.384(6) 1 calc PR A 2 C29 C 0.9760(3) 0.5706(3) 0.56879(16) 0.0371(10) Uani 1 1 d U . . C30 C 1.0589(3) 0.5850(4) 0.5698(2) 0.0582(16) Uani 1 1 d U . . H30A H 1.0934 0.6220 0.5949 0.087 Uiso 1 1 calc R . . H30B H 1.0795 0.6084 0.5428 0.087 Uiso 1 1 calc R . . H30C H 1.0594 0.5342 0.5724 0.087 Uiso 1 1 calc R . . C31 C 0.4901(3) 0.2113(3) 0.56808(15) 0.0339(9) Uani 1 1 d U . . C32 C 0.4394(3) 0.1302(3) 0.57434(15) 0.0351(9) Uani 1 1 d U . . H32 H 0.3822 0.1001 0.5670 0.042 Uiso 1 1 calc R . . C33 C 0.4905(2) 0.1039(3) 0.59337(14) 0.0286(8) Uani 1 1 d U . . C34 C 0.4733(3) 0.0257(3) 0.60896(15) 0.0305(8) Uani 1 1 d U . . C35 C 0.3961(3) -0.0407(3) 0.59711(16) 0.0364(9) Uani 1 1 d U . . H35 H 0.3561 -0.0342 0.5789 0.044 Uiso 1 1 calc R . . C36 C 0.3774(3) -0.1151(3) 0.61145(16) 0.0399(10) Uani 1 1 d U . . H36A H 0.3246 -0.1594 0.6033 0.048 Uiso 1 1 calc R . . C37 C 0.4358(3) -0.1253(3) 0.63785(17) 0.0414(10) Uani 1 1 d U . . H37A H 0.4233 -0.1765 0.6477 0.050 Uiso 1 1 calc R . . C38 C 0.5119(3) -0.0606(3) 0.64957(17) 0.0398(10) Uani 1 1 d U . . H38 H 0.5519 -0.0676 0.6674 0.048 Uiso 1 1 calc R . . C39 C 0.5310(3) 0.0145(3) 0.63572(16) 0.0357(9) Uani 1 1 d U . . H39 H 0.5835 0.0586 0.6444 0.043 Uiso 1 1 calc R . . C40 C 0.8048(2) 0.3016(2) 0.62153(13) 0.0242(8) Uani 1 1 d U . . C41 C 0.8652(2) 0.2975(2) 0.60155(14) 0.0262(8) Uani 1 1 d U . . H41 H 0.9182 0.3105 0.6147 0.031 Uiso 1 1 calc R . . C42 C 0.8313(2) 0.2707(3) 0.55877(14) 0.0274(8) Uani 1 1 d U . . C43 C 0.8655(3) 0.2543(3) 0.52234(14) 0.0297(8) Uani 1 1 d U . . C44 C 0.9487(3) 0.2851(3) 0.52547(15) 0.0347(9) Uani 1 1 d U . . H44 H 0.9826 0.3154 0.5513 0.042 Uiso 1 1 calc R . . C45 C 0.9830(3) 0.2721(3) 0.49114(17) 0.0423(11) Uani 1 1 d U . . H45 H 1.0401 0.2935 0.4936 0.051 Uiso 1 1 calc R . . C46 C 0.9345(3) 0.2283(3) 0.45370(18) 0.0473(12) Uani 1 1 d U . . H46 H 0.9579 0.2199 0.4301 0.057 Uiso 1 1 calc R . . C47 C 0.8514(3) 0.1964(4) 0.45051(18) 0.0484(12) Uani 1 1 d U . . H47 H 0.8177 0.1656 0.4248 0.058 Uiso 1 1 calc R . . C48 C 0.8165(3) 0.2092(3) 0.48493(16) 0.0384(10) Uani 1 1 d U . . H48 H 0.7593 0.1871 0.4826 0.046 Uiso 1 1 calc R . . C49 C 0.6220(3) 0.2874(3) 0.67624(14) 0.0299(9) Uani 1 1 d U . . C50 C 0.5397(3) 0.2604(3) 0.68009(17) 0.0375(10) Uani 1 1 d U . . H50 H 0.5090 0.2858 0.6706 0.045 Uiso 1 1 calc R . . C51 C 0.5133(3) 0.1902(3) 0.70025(18) 0.0407(10) Uani 1 1 d U D . C52 C 0.4320(3) 0.1335(4) 0.7115(2) 0.0574(13) Uani 1 1 d U . . C53 C 0.4142(3) 0.0679(3) 0.7325(2) 0.0533(13) Uani 1 1 d U D . H53 H 0.4556 0.0542 0.7401 0.064 Uiso 1 1 calc R . . C54 C 0.3371(3) 0.0178(4) 0.7440(2) 0.0610(14) Uani 1 1 d U . . H54 H 0.3190 -0.0371 0.7485 0.073 Uiso 1 1 calc R C 3 C55 C 0.2916(9) 0.0496(10) 0.7484(6) 0.074(2) Uani 0.455(7) 1 d PU D 3 H55 H 0.2427 0.0198 0.7605 0.089 Uiso 0.455(7) 1 calc PR D 3 C56 C 0.3109(8) 0.1205(10) 0.7367(6) 0.073(2) Uani 0.455(7) 1 d PU D 3 H56 H 0.2726 0.1388 0.7368 0.088 Uiso 0.455(7) 1 calc PR D 3 C57 C 0.3858(8) 0.1710(9) 0.7240(5) 0.066(2) Uani 0.455(7) 1 d PU D 3 H57 H 0.4061 0.2271 0.7235 0.079 Uiso 0.455(7) 1 calc PR D 3 C55B C 0.2703(7) 0.0227(7) 0.7235(5) 0.060(2) Uani 0.545(7) 1 d PU D 4 H55B H 0.2175 -0.0107 0.7309 0.072 Uiso 0.545(7) 1 calc PR D 4 C56B C 0.2834(6) 0.0794(7) 0.6911(5) 0.066(2) Uani 0.545(7) 1 d PU D 4 H56B H 0.2383 0.0804 0.6750 0.080 Uiso 0.545(7) 1 calc PR D 4 C57B C 0.3593(6) 0.1317(7) 0.6829(4) 0.061(2) Uani 0.545(7) 1 d PU D 4 H57B H 0.3674 0.1666 0.6599 0.074 Uiso 0.545(7) 1 calc PR D 4 C58 C 0.9731(3) 0.4645(3) 0.69489(13) 0.0264(8) Uani 1 1 d U . . C59 C 1.0507(3) 0.5311(3) 0.69814(14) 0.0288(8) Uani 1 1 d U . . H59 H 1.1009 0.5325 0.7069 0.035 Uiso 1 1 calc R . . C60 C 1.0391(3) 0.5939(3) 0.68598(13) 0.0287(8) Uani 1 1 d U . . C61 C 1.0971(3) 0.6787(3) 0.68174(14) 0.0324(8) Uani 1 1 d U . . C62 C 1.1794(3) 0.7065(3) 0.69184(16) 0.0396(10) Uani 1 1 d U . . H62 H 1.1983 0.6707 0.7016 0.048 Uiso 1 1 calc R . . C63 C 1.2349(3) 0.7866(3) 0.68786(17) 0.0478(11) Uani 1 1 d U . . H63 H 1.2914 0.8053 0.6952 0.057 Uiso 1 1 calc R . . C64 C 1.2082(3) 0.8390(3) 0.67330(18) 0.0503(12) Uani 1 1 d U . . H64 H 1.2461 0.8934 0.6702 0.060 Uiso 1 1 calc R . . C65 C 1.1256(3) 0.8115(3) 0.66319(18) 0.0474(11) Uani 1 1 d U . . H65 H 1.1068 0.8473 0.6535 0.057 Uiso 1 1 calc R . . C66 C 1.0706(3) 0.7322(3) 0.66723(17) 0.0410(10) Uani 1 1 d U . . H66 H 1.0142 0.7138 0.6601 0.049 Uiso 1 1 calc R . . C67 C 0.7856(3) 0.3555(3) 0.76547(14) 0.0276(8) Uani 1 1 d U . . C68 C 0.7602(3) 0.3513(3) 0.81135(14) 0.0319(9) Uani 1 1 d U . . C69 C 0.6770(3) 0.2765(3) 0.80888(17) 0.0475(12) Uani 1 1 d U . . H69A H 0.6821 0.2290 0.8029 0.071 Uiso 1 1 calc R . . H69B H 0.6397 0.2799 0.7854 0.071 Uiso 1 1 calc R . . H69C H 0.6560 0.2726 0.8368 0.071 Uiso 1 1 calc R . . C70 C 0.7541(4) 0.4250(3) 0.82425(17) 0.0448(11) Uani 1 1 d U . . H70A H 0.7408 0.4216 0.8541 0.067 Uiso 1 1 calc R . . H70B H 0.7116 0.4274 0.8041 0.067 Uiso 1 1 calc R . . H70C H 0.8061 0.4733 0.8228 0.067 Uiso 1 1 calc R . . C71 C 0.8187(3) 0.3415(4) 0.84521(16) 0.0478(12) Uani 1 1 d U . . H71A H 0.8016 0.3394 0.8741 0.072 Uiso 1 1 calc R . . H71B H 0.8733 0.3870 0.8454 0.072 Uiso 1 1 calc R . . H71C H 0.8189 0.2918 0.8380 0.072 Uiso 1 1 calc R . . C72 C 0.7919(3) 0.1480(3) 0.66282(14) 0.0283(8) Uani 1 1 d U . . C73 C 0.8127(3) 0.0889(3) 0.64302(16) 0.0351(9) Uani 1 1 d U . . C74 C 0.7670(3) 0.0593(3) 0.59720(18) 0.0505(13) Uani 1 1 d U . . H74A H 0.7085 0.0341 0.5984 0.076 Uiso 1 1 calc R . . H74B H 0.7796 0.0200 0.5851 0.076 Uiso 1 1 calc R . . H74C H 0.7832 0.1046 0.5786 0.076 Uiso 1 1 calc R . . C75 C 0.7851(4) 0.0198(3) 0.6734(2) 0.0544(13) Uani 1 1 d U . . H75A H 0.8161 0.0396 0.7026 0.082 Uiso 1 1 calc R . . H75B H 0.7943 -0.0222 0.6617 0.082 Uiso 1 1 calc R . . H75C H 0.7272 -0.0021 0.6752 0.082 Uiso 1 1 calc R . . C76 C 0.9034(3) 0.1256(3) 0.64218(19) 0.0462(12) Uani 1 1 d U . . H76A H 0.9215 0.1709 0.6236 0.069 Uiso 1 1 calc R . . H76B H 0.9150 0.0852 0.6305 0.069 Uiso 1 1 calc R . . H76C H 0.9320 0.1442 0.6719 0.069 Uiso 1 1 calc R . . C77 C 0.7279(3) 0.1177(3) 0.77164(15) 0.0311(9) Uani 1 1 d U . . C78 C 0.6740(3) 0.0421(3) 0.79457(17) 0.0390(10) Uani 1 1 d U . . C79 C 0.5842(3) 0.0103(3) 0.77899(17) 0.0448(12) Uani 1 1 d U . . H79A H 0.5521 -0.0375 0.7942 0.067 Uiso 1 1 calc R . . H79B H 0.5732 -0.0034 0.7474 0.067 Uiso 1 1 calc R . . H79C H 0.5696 0.0514 0.7853 0.067 Uiso 1 1 calc R . . C80 C 0.6979(4) -0.0211(3) 0.7837(2) 0.0626(15) Uani 1 1 d U . . H80A H 0.7563 0.0008 0.7923 0.094 Uiso 1 1 calc R . . H80B H 0.6845 -0.0356 0.7522 0.094 Uiso 1 1 calc R . . H80C H 0.6682 -0.0687 0.7996 0.094 Uiso 1 1 calc R . . C81 C 0.6912(3) 0.0628(4) 0.84378(17) 0.0585(15) Uani 1 1 d U . . H81A H 0.6838 0.1088 0.8500 0.088 Uiso 1 1 calc R . . H81B H 0.7472 0.0761 0.8544 0.088 Uiso 1 1 calc R . . H81C H 0.6538 0.0168 0.8585 0.088 Uiso 1 1 calc R . . C82 C 1.0468(3) 0.1812(3) 0.78077(15) 0.0334(9) Uani 1 1 d U . . C83 C 1.0543(3) 0.1060(3) 0.77099(19) 0.0463(11) Uani 1 1 d U . . C84 C 1.0903(5) 0.1169(5) 0.7289(2) 0.084(2) Uani 1 1 d U . . H84A H 1.1438 0.1650 0.7323 0.126 Uiso 1 1 calc R . . H84B H 1.0547 0.1228 0.7053 0.126 Uiso 1 1 calc R . . H84C H 1.0958 0.0701 0.7217 0.126 Uiso 1 1 calc R . . C85 C 0.9684(4) 0.0319(4) 0.7648(3) 0.081(2) Uani 1 1 d U . . H85A H 0.9727 -0.0167 0.7611 0.121 Uiso 1 1 calc R . . H85B H 0.9363 0.0365 0.7388 0.121 Uiso 1 1 calc R . . H85C H 0.9419 0.0290 0.7906 0.121 Uiso 1 1 calc R . . C86 C 1.1055(5) 0.0930(4) 0.8077(2) 0.079(2) Uani 1 1 d U . . H86A H 1.1617 0.1363 0.8097 0.118 Uiso 1 1 calc R . . H86B H 1.1033 0.0416 0.8020 0.118 Uiso 1 1 calc R . . H86C H 1.0847 0.0927 0.8353 0.118 Uiso 1 1 calc R . . C87 C 1.0156(3) 0.2579(3) 0.87786(14) 0.0302(9) Uani 1 1 d U . . C88 C 0.9568(3) 0.1944(3) 0.90466(16) 0.0387(10) Uani 1 1 d U . . C89 C 0.8875(3) 0.2090(3) 0.91042(18) 0.0439(11) Uani 1 1 d U . . H89A H 0.9083 0.2605 0.9269 0.066 Uiso 1 1 calc R . . H89B H 0.8491 0.1661 0.9265 0.066 Uiso 1 1 calc R . . H89C H 0.8600 0.2098 0.8817 0.066 Uiso 1 1 calc R . . C90 C 0.9257(3) 0.1143(3) 0.8784(2) 0.0502(12) Uani 1 1 d U . . H90A H 0.8866 0.0707 0.8938 0.075 Uiso 1 1 calc R . . H90B H 0.9714 0.1054 0.8752 0.075 Uiso 1 1 calc R . . H90C H 0.8994 0.1158 0.8494 0.075 Uiso 1 1 calc R . . C91 C 1.0017(4) 0.1944(4) 0.9497(2) 0.0700(18) Uani 1 1 d U . . H91A H 1.0294 0.2484 0.9640 0.105 Uiso 1 1 calc R . . H91B H 1.0416 0.1774 0.9457 0.105 Uiso 1 1 calc R . . H91C H 0.9626 0.1572 0.9678 0.105 Uiso 1 1 calc R . . C92 C 1.1385(2) 0.4161(2) 0.74714(13) 0.0245(8) Uani 1 1 d U . . C93 C 1.1570(3) 0.3904(3) 0.70485(15) 0.0313(9) Uani 1 1 d U . . C94 C 1.0846(3) 0.3145(3) 0.68224(15) 0.0363(10) Uani 1 1 d U . . H94A H 1.0682 0.2715 0.7024 0.055 Uiso 1 1 calc R . . H94B H 1.0997 0.2985 0.6563 0.055 Uiso 1 1 calc R . . H94C H 1.0394 0.3247 0.6735 0.055 Uiso 1 1 calc R . . C95 C 1.1820(3) 0.4566(3) 0.67246(16) 0.0418(11) Uani 1 1 d U . . H95A H 1.1355 0.4640 0.6621 0.063 Uiso 1 1 calc R . . H95B H 1.2002 0.4413 0.6475 0.063 Uiso 1 1 calc R . . H95C H 1.2263 0.5068 0.6871 0.063 Uiso 1 1 calc R . . C96 C 1.2275(3) 0.3746(3) 0.71899(17) 0.0454(12) Uani 1 1 d U . . H96A H 1.2746 0.4241 0.7324 0.068 Uiso 1 1 calc R . . H96B H 1.2415 0.3563 0.6934 0.068 Uiso 1 1 calc R . . H96C H 1.2116 0.3334 0.7402 0.068 Uiso 1 1 calc R . . C97 C 1.0166(3) 0.5139(3) 0.79903(14) 0.0286(8) Uani 1 1 d U . . C98 C 0.9735(3) 0.5539(3) 0.78680(14) 0.0326(9) Uani 1 1 d U . . H98 H 0.9163 0.5313 0.7801 0.039 Uiso 1 1 calc R . . C99 C 1.0317(3) 0.6338(3) 0.78651(15) 0.0331(9) Uani 1 1 d U . . C100 C 1.0255(3) 0.7051(3) 0.77686(19) 0.0468(11) Uani 1 1 d U . . C101 C 1.0946(4) 0.7813(3) 0.7822(2) 0.0634(14) Uani 1 1 d U . . H101 H 1.1464 0.7867 0.7918 0.076 Uiso 1 1 calc R . . C102 C 1.0875(5) 0.8477(4) 0.7735(3) 0.0848(19) Uani 1 1 d U . . H102 H 1.1341 0.8993 0.7783 0.102 Uiso 1 1 calc R . . C103 C 1.0125(5) 0.8404(4) 0.7577(3) 0.092(2) Uani 1 1 d U . . H103 H 1.0080 0.8867 0.7512 0.111 Uiso 1 1 calc R . . C104 C 0.9452(5) 0.7663(4) 0.7514(3) 0.0846(19) Uani 1 1 d U . . H104 H 0.8939 0.7613 0.7408 0.102 Uiso 1 1 calc R . . C105 C 0.9514(4) 0.6982(4) 0.7605(2) 0.0627(14) Uani 1 1 d U . . H105 H 0.9046 0.6468 0.7555 0.075 Uiso 1 1 calc R . . C106 C 1.1102(3) 0.4472(2) 0.89412(14) 0.0286(8) Uani 1 1 d U . . C107 C 1.0436(3) 0.4203(3) 0.91743(14) 0.0315(9) Uani 1 1 d U . . H107 H 0.9878 0.3966 0.9058 0.038 Uiso 1 1 calc R . . C108 C 1.0771(3) 0.4360(3) 0.96129(15) 0.0320(9) Uani 1 1 d U . . C109 C 1.0389(3) 0.4240(3) 1.00144(15) 0.0342(9) Uani 1 1 d U . . C110 C 0.9565(3) 0.3955(3) 0.99944(16) 0.0369(9) Uani 1 1 d U . . H110 H 0.9237 0.3812 0.9718 0.044 Uiso 1 1 calc R . . C111 C 0.9209(3) 0.3877(3) 1.03678(17) 0.0414(10) Uani 1 1 d U . . H111 H 0.8640 0.3671 1.0348 0.050 Uiso 1 1 calc R . . C112 C 0.9687(3) 0.4100(3) 1.07741(17) 0.0439(10) Uani 1 1 d U . . H112 H 0.9448 0.4062 1.1032 0.053 Uiso 1 1 calc R . . C113 C 1.0504(3) 0.4375(3) 1.08013(17) 0.0494(12) Uani 1 1 d U . . H113 H 1.0828 0.4519 1.1079 0.059 Uiso 1 1 calc R . . C114 C 1.0860(3) 0.4446(3) 1.04254(16) 0.0439(11) Uani 1 1 d U . . H114 H 1.1426 0.4635 1.0447 0.053 Uiso 1 1 calc R . . C115 C 1.2951(3) 0.4673(3) 0.84108(14) 0.0291(8) Uani 1 1 d U . . C116 C 1.3677(3) 0.4638(3) 0.84252(16) 0.0382(10) Uani 1 1 d U . . H116 H 1.4213 0.5077 0.8477 0.046 Uiso 1 1 calc R . . C117 C 1.3458(3) 0.3855(3) 0.83508(18) 0.0422(10) Uani 1 1 d U E . C118 C 1.3934(4) 0.3439(4) 0.8340(2) 0.0621(13) Uani 1 1 d U . . C19A C 1.3760(11) 0.2803(11) 0.8382(6) 0.072(3) Uiso 0.417(8) 1 d PU E 15 H19A H 1.3228 0.2482 0.8454 0.086 Uiso 0.417(8) 1 calc PR E 15 C20A C 1.4197(12) 0.2396(11) 0.8346(6) 0.073(3) Uiso 0.417(8) 1 d PU E 15 H20A H 1.3921 0.1848 0.8246 0.088 Uiso 0.417(8) 1 calc PR E 15 C21A C 1.4947(12) 0.2755(13) 0.8447(7) 0.075(4) Uiso 0.417(8) 1 d PU E 15 H21A H 1.5282 0.2553 0.8365 0.089 Uiso 0.417(8) 1 calc PR E 15 C22A C 1.5281(13) 0.3550(12) 0.8715(7) 0.080(4) Uiso 0.417(8) 1 d PU E 15 H22B H 1.5764 0.3828 0.8916 0.096 Uiso 0.417(8) 1 calc PR E 15 C19B C 1.3590(8) 0.2666(7) 0.8077(4) 0.066(3) Uiso 0.583(8) 1 d PU E 16 H19B H 1.3046 0.2448 0.7940 0.080 Uiso 0.583(8) 1 calc PR E 16 C20B C 1.3972(9) 0.2235(9) 0.8012(5) 0.089(4) Uiso 0.583(8) 1 d PU E 16 H20B H 1.3720 0.1737 0.7845 0.106 Uiso 0.583(8) 1 calc PR E 16 C21B C 1.4744(10) 0.2590(9) 0.8210(5) 0.087(3) Uiso 0.583(8) 1 d PU E 16 H21B H 1.5066 0.2359 0.8145 0.104 Uiso 0.583(8) 1 calc PR E 16 C22B C 1.5105(10) 0.3246(10) 0.8494(5) 0.080(3) Uiso 0.583(8) 1 d PU E 16 H22B H 1.5631 0.3403 0.8643 0.097 Uiso 0.583(8) 1 calc PR E 16 C123 C 1.4703(5) 0.3748(6) 0.8586(3) 0.0896(19) Uani 1 1 d U E . H123 H 1.4873 0.4274 0.8702 0.108 Uiso 1 1 calc R F 15 C124 C 1.3034(3) 0.7252(2) 0.79481(13) 0.0282(8) Uani 1 1 d U . . C125 C 1.3690(3) 0.7650(3) 0.77127(14) 0.0296(8) Uani 1 1 d U . . H125 H 1.4005 0.8211 0.7692 0.035 Uiso 1 1 calc R . . C126 C 1.3783(3) 0.7055(3) 0.75179(13) 0.0284(8) Uani 1 1 d U . . C127 C 1.4379(3) 0.7096(3) 0.72443(14) 0.0306(8) Uani 1 1 d U . . C128 C 1.5098(3) 0.7818(3) 0.72319(17) 0.0379(9) Uani 1 1 d U . . H128 H 1.5196 0.8279 0.7400 0.045 Uiso 1 1 calc R . . C129 C 1.5668(3) 0.7864(3) 0.69760(18) 0.0424(10) Uani 1 1 d U . . H129 H 1.6150 0.8359 0.6966 0.051 Uiso 1 1 calc R . . C130 C 1.5538(3) 0.7193(3) 0.67345(17) 0.0437(10) Uani 1 1 d U . . H130 H 1.5931 0.7223 0.6562 0.052 Uiso 1 1 calc R . . C131 C 1.4840(3) 0.6488(3) 0.67473(18) 0.0485(12) Uani 1 1 d U . . H131 H 1.4751 0.6027 0.6582 0.058 Uiso 1 1 calc R . . C132 C 1.4253(3) 0.6433(3) 0.70001(17) 0.0419(10) Uani 1 1 d U . . H132 H 1.3769 0.5938 0.7003 0.050 Uiso 1 1 calc R . . C133 C 1.3131(3) 0.6926(3) 0.97960(15) 0.0373(10) Uani 1 1 d U . . C134 C 1.3430(3) 0.7244(3) 1.02761(16) 0.0457(11) Uani 1 1 d U . . C135 C 1.2974(4) 0.6567(4) 1.05680(18) 0.0714(18) Uani 1 1 d U . . H13D H 1.3197 0.6749 1.0875 0.107 Uiso 1 1 calc R . . H13E H 1.3036 0.6104 1.0492 0.107 Uiso 1 1 calc R . . H13F H 1.2398 0.6413 1.0524 0.107 Uiso 1 1 calc R . . C136 C 1.4332(3) 0.7476(4) 1.03544(19) 0.0568(14) Uani 1 1 d U . . H13G H 1.4635 0.7912 1.0172 0.085 Uiso 1 1 calc R . . H13H H 1.4390 0.7011 1.0278 0.085 Uiso 1 1 calc R . . H13I H 1.4545 0.7650 1.0663 0.085 Uiso 1 1 calc R . . C137 C 1.3318(5) 0.7953(5) 1.0372(2) 0.085(2) Uani 1 1 d U . . H13J H 1.3494 0.8127 1.0683 0.127 Uiso 1 1 calc R . . H13K H 1.2745 0.7801 1.0299 0.127 Uiso 1 1 calc R . . H13L H 1.3643 0.8392 1.0196 0.127 Uiso 1 1 calc R . . C138 C 1.4392(3) 0.7272(3) 0.89401(14) 0.0369(10) Uani 1 1 d U G . C139 C 1.5301(3) 0.7763(3) 0.89267(17) 0.0488(11) Uani 1 1 d U . . C140 C 1.5470(10) 0.7207(12) 0.8656(6) 0.075(4) Uani 0.403(7) 1 d PU G 5 H14D H 1.6053 0.7457 0.8640 0.113 Uiso 0.403(7) 1 calc PR G 5 H14E H 1.5174 0.7109 0.8360 0.113 Uiso 0.403(7) 1 calc PR G 5 H14F H 1.5291 0.6698 0.8794 0.113 Uiso 0.403(7) 1 calc PR G 5 C141 C 1.5499(9) 0.8510(11) 0.8712(6) 0.075(4) Uani 0.403(7) 1 d PU G 5 H14G H 1.5119 0.8694 0.8773 0.112 Uiso 0.403(7) 1 calc PR G 5 H14H H 1.5456 0.8414 0.8396 0.112 Uiso 0.403(7) 1 calc PR G 5 H14I H 1.6053 0.8920 0.8826 0.112 Uiso 0.403(7) 1 calc PR G 5 C142 C 1.5746(9) 0.7945(10) 0.9390(5) 0.065(4) Uani 0.403(7) 1 d PU G 5 H14J H 1.5590 0.8272 0.9557 0.098 Uiso 0.403(7) 1 calc PR G 5 H14K H 1.6332 0.8238 0.9382 0.098 Uiso 0.403(7) 1 calc PR G 5 H14L H 1.5601 0.7443 0.9530 0.098 Uiso 0.403(7) 1 calc PR G 5 C40B C 1.5457(6) 0.7906(8) 0.8451(3) 0.064(3) Uani 0.597(7) 1 d PU G 6 H40A H 1.6042 0.8190 0.8440 0.096 Uiso 0.597(7) 1 calc PR G 6 H40B H 1.5220 0.8229 0.8329 0.096 Uiso 0.597(7) 1 calc PR G 6 H40C H 1.5208 0.7391 0.8281 0.096 Uiso 0.597(7) 1 calc PR G 6 C41B C 1.5583(7) 0.8591(7) 0.9166(4) 0.078(3) Uani 0.597(7) 1 d PU G 6 H41A H 1.5408 0.8512 0.9457 0.117 Uiso 0.597(7) 1 calc PR G 6 H41B H 1.5343 0.8874 0.8996 0.117 Uiso 0.597(7) 1 calc PR G 6 H41C H 1.6176 0.8910 0.9197 0.117 Uiso 0.597(7) 1 calc PR G 6 C42B C 1.5791(6) 0.7394(8) 0.9132(4) 0.075(3) Uani 0.597(7) 1 d PU G 6 H42A H 1.6368 0.7757 0.9120 0.113 Uiso 0.597(7) 1 calc PR G 6 H42B H 1.5622 0.6883 0.8973 0.113 Uiso 0.597(7) 1 calc PR G 6 H42C H 1.5701 0.7303 0.9438 0.113 Uiso 0.597(7) 1 calc PR G 6 O33 O 1.3473(2) 0.86554(19) 0.89900(11) 0.0488(9) Uani 1 1 d D . . O34 O 1.3408(3) 0.9037(2) 0.83101(12) 0.0556(10) Uani 1 1 d D . . H34 H 1.3203 0.8545 0.8245 0.083 Uiso 1 1 calc R . . C143 C 1.3612(3) 0.9179(3) 0.87467(16) 0.0470(12) Uani 1 1 d DU . . C144 C 1.4022(4) 1.0050(3) 0.88918(19) 0.0696(15) Uani 1 1 d DU . . C145 C 1.4737(5) 1.0519(4) 0.8658(2) 0.102(3) Uani 1 1 d DU . . H14M H 1.5122 1.0319 0.8717 0.153 Uiso 1 1 calc R . . H14N H 1.5001 1.1086 0.8760 0.153 Uiso 1 1 calc R . . H14O H 1.4557 1.0461 0.8343 0.153 Uiso 1 1 calc R . . C146 C 1.3402(6) 1.0359(5) 0.8749(3) 0.127(3) Uani 1 1 d DU . . H14P H 1.3366 1.0416 0.8433 0.191 Uiso 1 1 calc R . . H14Q H 1.3588 1.0879 0.8903 0.191 Uiso 1 1 calc R . . H14R H 1.2866 0.9974 0.8822 0.191 Uiso 1 1 calc R . . C147 C 1.4210(6) 1.0138(4) 0.9385(2) 0.112(3) Uani 1 1 d DU . . H14S H 1.3717 0.9790 0.9512 0.168 Uiso 1 1 calc R . . H14T H 1.4411 1.0696 0.9487 0.168 Uiso 1 1 calc R . . H14U H 1.4625 0.9984 0.9476 0.168 Uiso 1 1 calc R . . O35 O 1.1819(3) 0.7525(2) 0.89146(12) 0.0566(10) Uani 1 1 d D . . O36 O 1.2162(6) 0.8124(8) 0.9586(3) 0.233(6) Uani 1 1 d D . . H36 H 1.2475 0.7930 0.9610 0.349 Uiso 1 1 calc R . . C148 C 1.1663(6) 0.7864(5) 0.9168(3) 0.144(4) Uani 1 1 d DU . . C149 C 1.1041(6) 0.8124(6) 0.9146(3) 0.155(4) Uani 1 1 d DU . . C150 C 1.0339(7) 0.7625(6) 0.8809(4) 0.175(4) Uani 1 1 d DU . . H15A H 1.0350 0.7135 0.8730 0.262 Uiso 1 1 calc R . . H15B H 1.0370 0.7927 0.8549 0.262 Uiso 1 1 calc R . . H15C H 0.9833 0.7484 0.8926 0.262 Uiso 1 1 calc R . . C151 C 1.1506(10) 0.8994(7) 0.8988(6) 0.268(8) Uiso 1 1 d DU . . H15D H 1.1610 0.8966 0.8687 0.402 Uiso 1 1 calc R . . H15E H 1.2023 0.9302 0.9178 0.402 Uiso 1 1 calc R . . H15F H 1.1176 0.9256 0.9000 0.402 Uiso 1 1 calc R . . C152 C 1.0783(10) 0.8140(11) 0.9593(4) 0.254(8) Uiso 1 1 d DU . . H15G H 1.0259 0.8129 0.9557 0.381 Uiso 1 1 calc R . . H15H H 1.1191 0.8630 0.9766 0.381 Uiso 1 1 calc R . . H15I H 1.0734 0.7673 0.9745 0.381 Uiso 1 1 calc R . . C153 C 1.4133(3) 0.5141(3) 0.95358(18) 0.0514(14) Uani 1 1 d U . . C154 C 1.4173(4) 0.4437(3) 0.9600(2) 0.0569(14) Uani 1 1 d U . . H154 H 1.4636 0.4389 0.9706 0.068 Uiso 1 1 calc R . . C155 C 1.3392(3) 0.3827(3) 0.94745(17) 0.0439(11) Uani 1 1 d U . . C156 C 1.3064(3) 0.2958(3) 0.94563(17) 0.0441(11) Uani 1 1 d U . . C157 C 1.3583(4) 0.2652(4) 0.9590(2) 0.0608(15) Uani 1 1 d U . . H157 H 1.4137 0.3006 0.9695 0.073 Uiso 1 1 calc R . . C158 C 1.3293(4) 0.1840(4) 0.9569(2) 0.0676(16) Uani 1 1 d U . . H158 H 1.3652 0.1638 0.9656 0.081 Uiso 1 1 calc R . . C159 C 1.2493(4) 0.1315(4) 0.9423(2) 0.0621(15) Uani 1 1 d U . . H159 H 1.2292 0.0754 0.9421 0.075 Uiso 1 1 calc R . . C160 C 1.1987(4) 0.1617(3) 0.9281(2) 0.0561(13) Uani 1 1 d U . . H160 H 1.1438 0.1260 0.9166 0.067 Uiso 1 1 calc R . . C161 C 1.2260(3) 0.2422(3) 0.93022(19) 0.0502(12) Uani 1 1 d U . . H161 H 1.1896 0.2617 0.9211 0.060 Uiso 1 1 calc R . . N1S N 0.3980(3) 0.8519(3) 0.50432(15) 0.0533(12) Uani 1 1 d . . . C1S C 0.4650(3) 0.8864(3) 0.51669(17) 0.0469(13) Uani 1 1 d U . . C2S C 0.5510(4) 0.9281(5) 0.5331(2) 0.072(2) Uani 1 1 d U . . H2S1 H 0.5588 0.9200 0.5642 0.108 Uiso 1 1 calc R . . H2S2 H 0.5735 0.9854 0.5291 0.108 Uiso 1 1 calc R . . H2S3 H 0.5788 0.9070 0.5170 0.108 Uiso 1 1 calc R . . N2S N 0.7224(7) 0.9013(8) 0.5055(5) 0.082(4) Uani 0.50 1 d P H 7 C3S C 0.6954(6) 0.8376(7) 0.5204(4) 0.055(3) Uani 0.50 1 d PU H 7 C4S C 0.6662(5) 0.7685(6) 0.5344(4) 0.040(2) Uani 0.50 1 d PU H 7 H4S1 H 0.6068 0.7417 0.5286 0.060 Uiso 0.50 1 calc PR H 7 H4S2 H 0.6832 0.7730 0.5660 0.060 Uiso 0.50 1 calc PR H 7 H4S3 H 0.6858 0.7373 0.5197 0.060 Uiso 0.50 1 calc PR H 7 N3S N 0.1184(10) -0.0123(8) 0.6567(6) 0.107(6) Uani 0.50 1 d P I 8 C5S C 0.1844(9) 0.0194(8) 0.6428(6) 0.078(4) Uani 0.50 1 d PU I 8 C6S C 0.2596(10) 0.0554(10) 0.6245(6) 0.090(5) Uani 0.50 1 d PU I 8 H6S1 H 0.3006 0.0491 0.6438 0.135 Uiso 0.50 1 calc PR I 8 H6S2 H 0.2781 0.1125 0.6216 0.135 Uiso 0.50 1 calc PR I 8 H6S3 H 0.2512 0.0290 0.5957 0.135 Uiso 0.50 1 calc PR I 8 N4S N 0.2755(5) 0.4597(6) 0.0430(3) 0.041(2) Uani 0.50 1 d P J 9 C7S C 0.3054(9) 0.4318(15) 0.0536(4) 0.110(6) Uani 0.50 1 d PU J 9 C8S C 0.3376(12) 0.3707(17) 0.0626(6) 0.140(7) Uani 0.50 1 d PU J 9 H8S1 H 0.3718 0.3741 0.0405 0.210 Uiso 0.50 1 calc PR J 9 H8S2 H 0.2915 0.3163 0.0611 0.210 Uiso 0.50 1 calc PR J 9 H8S3 H 0.3694 0.3837 0.0917 0.210 Uiso 0.50 1 calc PR J 9 N5S N 0.7514(11) 0.9754(10) 0.4838(5) 0.109(5) Uiso 0.50 1 d P K 10 C9S C 0.8212(14) 1.0062(13) 0.4913(7) 0.111(6) Uiso 0.50 1 d PU K 10 C10S C 0.9029(11) 1.0457(11) 0.4955(6) 0.096(5) Uiso 0.50 1 d PU K 10 H10A H 0.9206 1.0359 0.4687 0.144 Uiso 0.50 1 calc PR K 10 H10B H 0.9246 1.0268 0.5203 0.144 Uiso 0.50 1 calc PR K 10 H10C H 0.9230 1.1032 0.5005 0.144 Uiso 0.50 1 calc PR K 10 N6S N 0.9323(13) 1.0091(13) 0.5221(8) 0.141(7) Uiso 0.50 1 d P L 11 C11S C 0.9544(11) 0.9830(11) 0.5537(6) 0.090(5) Uiso 0.50 1 d PU L 11 C12S C 0.9572(17) 0.9538(16) 0.6113(9) 0.154(9) Uiso 0.50 1 d PU L 11 H12D H 0.9025 0.9138 0.6164 0.231 Uiso 0.50 1 calc PR L 11 H12E H 0.9770 1.0011 0.6314 0.231 Uiso 0.50 1 calc PR L 11 H12F H 0.9936 0.9310 0.6164 0.231 Uiso 0.50 1 calc PR L 11 N7S N 0.9197(6) 0.9073(6) 0.6501(3) 0.049(2) Uiso 0.50 1 d P M 12 C13S C 0.8440(13) 0.8599(12) 0.6579(6) 0.101(5) Uiso 0.50 1 d PU M 12 C14S C 0.7703(14) 0.8138(14) 0.6560(8) 0.126(7) Uiso 0.50 1 d PU M 12 H14V H 0.7437 0.8097 0.6263 0.190 Uiso 0.50 1 calc PR M 12 H14W H 0.7479 0.8343 0.6764 0.190 Uiso 0.50 1 calc PR M 12 H14$ H 0.7611 0.7607 0.6640 0.190 Uiso 0.50 1 calc PR M 12 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 Sr1 0.02108(18) 0.02222(19) 0.0263(2) 0.00096(15) -0.00072(15) 0.00957(15) Ni1 0.0226(3) 0.0275(3) 0.0282(3) 0.0058(2) 0.0052(2) 0.0138(2) Ni2 0.0198(2) 0.0286(3) 0.0297(3) 0.0055(2) 0.0043(2) 0.0135(2) Ni3 0.0238(3) 0.0285(3) 0.0266(3) 0.0050(2) 0.0055(2) 0.0147(2) Ni4 0.0223(3) 0.0270(3) 0.0262(3) 0.0038(2) 0.0022(2) 0.0117(2) Ni5 0.0228(3) 0.0236(3) 0.0272(3) 0.0002(2) -0.0026(2) 0.0103(2) Ni6 0.0259(3) 0.0214(3) 0.0212(3) -0.0002(2) -0.0001(2) 0.0072(2) Ni7 0.0423(3) 0.0235(3) 0.0240(3) -0.0013(2) 0.0017(2) 0.0094(3) Ni8 0.0310(3) 0.0252(3) 0.0233(3) 0.0007(2) -0.0025(2) 0.0069(2) O1 0.0233(14) 0.0292(15) 0.0246(15) 0.0047(12) 0.0043(11) 0.0141(12) O2 0.047(2) 0.0295(17) 0.0383(18) 0.0037(14) 0.0048(15) 0.0197(15) O3 0.0261(16) 0.0337(17) 0.0431(18) 0.0075(14) 0.0090(13) 0.0184(14) O4 0.0220(14) 0.0306(16) 0.0430(18) 0.0067(13) 0.0028(13) 0.0158(13) O5 0.0296(16) 0.0318(17) 0.0310(16) 0.0055(13) 0.0034(13) 0.0149(14) O6 0.0301(16) 0.0306(16) 0.0300(16) 0.0067(13) 0.0020(12) 0.0174(13) O7 0.0290(15) 0.0317(16) 0.0286(16) 0.0034(12) 0.0041(12) 0.0165(13) O8 0.0268(16) 0.0375(19) 0.062(2) 0.0043(16) -0.0092(15) 0.0151(15) O9 0.0234(14) 0.0274(15) 0.0253(15) 0.0044(12) 0.0039(11) 0.0137(12) O10 0.0226(14) 0.0330(16) 0.0311(16) 0.0088(13) 0.0072(12) 0.0153(13) O11 0.0285(15) 0.0284(15) 0.0280(15) 0.0038(12) 0.0011(12) 0.0167(13) O12 0.0342(16) 0.0319(16) 0.0266(15) 0.0053(13) 0.0081(13) 0.0177(14) O13 0.0263(15) 0.0291(15) 0.0249(15) 0.0020(12) 0.0029(12) 0.0145(13) O14 0.0235(15) 0.0306(16) 0.0295(16) 0.0016(12) -0.0023(12) 0.0109(13) O15 0.0233(14) 0.0260(15) 0.0296(16) -0.0017(12) -0.0035(12) 0.0104(12) O16 0.0267(15) 0.0312(16) 0.0319(16) 0.0089(13) 0.0012(12) 0.0121(13) O17 0.0240(15) 0.0302(16) 0.0354(17) 0.0083(13) 0.0020(12) 0.0093(13) O18 0.0278(15) 0.0283(16) 0.0390(18) -0.0031(13) -0.0040(13) 0.0158(13) O19 0.0291(16) 0.0255(15) 0.0409(18) -0.0038(13) -0.0049(13) 0.0147(13) O20 0.0269(15) 0.0254(15) 0.0275(15) 0.0021(12) -0.0006(12) 0.0107(13) O21 0.0302(16) 0.0310(16) 0.0338(17) 0.0033(13) -0.0041(13) 0.0146(14) O22 0.0253(14) 0.0251(15) 0.0256(15) -0.0020(11) -0.0016(11) 0.0118(12) O23 0.0256(15) 0.0235(15) 0.0264(15) -0.0038(12) -0.0007(12) 0.0083(12) O24 0.0282(15) 0.0247(15) 0.0301(16) 0.0037(12) 0.0056(12) 0.0093(13) O25 0.0287(15) 0.0248(15) 0.0221(14) -0.0004(11) 0.0004(11) 0.0106(12) O26 0.0282(15) 0.0292(16) 0.0238(15) -0.0009(12) -0.0022(12) 0.0095(13) O27 0.0339(16) 0.0244(15) 0.0218(15) -0.0005(12) -0.0001(12) 0.0089(13) O28 0.0361(17) 0.0250(15) 0.0257(15) -0.0002(12) 0.0046(13) 0.0119(13) O29 0.067(2) 0.0369(19) 0.0283(18) -0.0017(14) -0.0014(16) 0.0195(18) O30 0.0432(19) 0.0331(17) 0.0266(16) -0.0010(13) -0.0023(14) 0.0110(15) O31 0.0321(17) 0.0368(18) 0.0366(18) 0.0075(14) -0.0023(14) 0.0071(15) O32 0.0327(17) 0.0282(16) 0.0344(17) 0.0015(13) -0.0041(13) 0.0057(14) O37 0.053(2) 0.041(2) 0.089(3) 0.005(2) -0.039(2) 0.0066(19) N1 0.0292(19) 0.031(2) 0.032(2) 0.0066(15) 0.0076(15) 0.0159(16) N2 0.031(2) 0.032(2) 0.033(2) 0.0039(16) 0.0021(16) 0.0156(17) N3 0.042(2) 0.044(2) 0.034(2) 0.0127(17) 0.0176(17) 0.030(2) N4 0.094(4) 0.065(3) 0.069(3) 0.039(3) 0.059(3) 0.063(3) N5 0.031(2) 0.0269(19) 0.034(2) 0.0062(15) 0.0091(16) 0.0140(16) N6 0.0237(18) 0.033(2) 0.034(2) 0.0048(16) 0.0049(15) 0.0135(16) N7 0.0219(17) 0.0304(19) 0.037(2) 0.0050(16) 0.0044(15) 0.0130(15) N8 0.0231(17) 0.0302(19) 0.0271(18) 0.0045(14) 0.0049(14) 0.0145(15) N9 0.0205(17) 0.0325(19) 0.0239(18) 0.0014(14) 0.0025(13) 0.0132(15) N10 0.0222(17) 0.0289(19) 0.0301(19) 0.0077(15) 0.0068(14) 0.0109(15) N11 0.0261(18) 0.035(2) 0.033(2) 0.0109(16) 0.0056(15) 0.0140(16) N12 0.0258(18) 0.0272(18) 0.0261(18) 0.0035(14) 0.0035(14) 0.0130(15) N13 0.0282(18) 0.0279(19) 0.033(2) 0.0047(15) 0.0032(15) 0.0155(16) N14 0.0324(19) 0.0243(18) 0.0215(17) 0.0008(14) 0.0026(14) 0.0117(15) N15 0.037(2) 0.0234(18) 0.032(2) -0.0003(15) 0.0050(16) 0.0131(16) N16 0.0317(19) 0.0256(18) 0.0240(18) 0.0039(14) 0.0015(15) 0.0073(16) N17 0.035(2) 0.032(2) 0.0224(18) 0.0017(15) 0.0002(15) 0.0086(17) N18 0.0261(18) 0.0290(19) 0.033(2) 0.0002(15) -0.0039(15) 0.0154(16) N19 0.030(2) 0.034(2) 0.043(2) 0.0013(17) -0.0011(17) 0.0181(17) N20 0.0273(18) 0.0254(18) 0.0226(17) 0.0001(14) 0.0031(14) 0.0085(15) N21 0.0296(19) 0.0252(18) 0.0285(19) -0.0016(14) 0.0027(15) 0.0110(15) N22 0.037(2) 0.033(2) 0.030(2) 0.0044(16) -0.0042(16) 0.0111(18) N23 0.036(2) 0.031(2) 0.031(2) 0.0058(16) -0.0016(16) 0.0128(17) C1 0.030(2) 0.028(2) 0.039(2) 0.0037(17) 0.0112(18) 0.0159(18) C2 0.039(2) 0.027(2) 0.046(2) 0.0063(15) 0.0100(18) 0.0205(19) C3 0.036(2) 0.034(2) 0.0420(18) 0.0085(15) 0.0105(16) 0.0247(19) C4 0.044(2) 0.031(2) 0.0428(19) 0.0086(16) 0.0107(16) 0.0253(17) C5 0.041(2) 0.047(3) 0.044(2) 0.0146(19) 0.0098(17) 0.0236(18) C6 0.049(3) 0.055(3) 0.048(2) 0.015(2) 0.005(2) 0.031(2) C7 0.075(3) 0.045(3) 0.046(3) 0.0147(19) 0.008(2) 0.036(2) C8 0.081(3) 0.040(3) 0.054(3) 0.018(2) 0.010(2) 0.020(2) C9 0.064(3) 0.033(2) 0.049(2) 0.0110(19) 0.006(2) 0.0167(19) C10 0.028(2) 0.037(2) 0.042(3) 0.010(2) 0.0059(17) 0.022(2) C11 0.033(2) 0.045(2) 0.095(3) 0.013(2) 0.017(2) 0.027(2) C12 0.112(6) 0.083(5) 0.180(5) 0.066(4) 0.112(5) 0.072(5) C13 0.041(3) 0.046(2) 0.072(4) 0.011(2) 0.012(2) 0.031(2) C14 0.051(4) 0.083(5) 0.203(6) -0.051(5) -0.049(4) 0.051(4) C15 0.0192(18) 0.034(2) 0.0297(18) 0.0040(16) 0.0030(15) 0.0164(17) C16 0.032(2) 0.038(2) 0.029(2) 0.0042(17) 0.0004(17) 0.0179(18) C17 0.049(3) 0.044(2) 0.032(2) 0.009(2) -0.001(2) 0.016(2) C18 0.036(2) 0.049(3) 0.044(3) 0.010(2) -0.0117(19) 0.0093(19) C19 0.075(3) 0.074(4) 0.038(3) -0.007(3) 0.005(3) 0.050(3) C20 0.037(2) 0.039(2) 0.031(2) 0.0046(19) 0.0095(17) 0.025(2) C21 0.061(3) 0.044(3) 0.046(3) 0.015(2) 0.024(2) 0.038(2) C22 0.088(3) 0.065(3) 0.067(3) 0.032(2) 0.050(3) 0.057(3) C23 0.076(4) 0.080(3) 0.054(4) 0.038(3) 0.036(3) 0.065(3) C24 0.097(4) 0.092(3) 0.061(3) 0.030(3) 0.040(3) 0.078(3) C25 0.109(4) 0.103(4) 0.081(4) 0.030(3) 0.051(3) 0.085(3) C26 0.106(5) 0.116(5) 0.079(5) 0.042(4) 0.055(4) 0.086(4) C27 0.090(5) 0.105(4) 0.079(5) 0.050(4) 0.057(4) 0.072(4) C28 0.077(4) 0.092(4) 0.061(5) 0.041(4) 0.042(4) 0.063(3) C23B 0.088(5) 0.073(5) 0.060(3) 0.029(4) 0.042(4) 0.064(4) C26B 0.108(6) 0.105(6) 0.073(4) 0.024(5) 0.055(4) 0.082(5) C27B 0.106(7) 0.091(7) 0.062(4) 0.022(5) 0.044(5) 0.073(5) C28B 0.092(7) 0.075(6) 0.060(3) 0.026(5) 0.038(5) 0.067(5) C29 0.034(2) 0.046(3) 0.036(3) 0.006(2) 0.008(2) 0.022(2) C30 0.040(3) 0.089(4) 0.060(4) 0.005(3) 0.010(3) 0.041(3) C31 0.025(2) 0.039(2) 0.036(2) 0.0015(19) -0.0015(18) 0.0161(18) C32 0.024(2) 0.037(2) 0.039(2) -0.0017(18) -0.0028(17) 0.0124(16) C33 0.0217(19) 0.0331(17) 0.028(2) -0.0020(16) 0.0022(16) 0.0111(15) C34 0.0246(18) 0.0309(17) 0.033(2) -0.0009(16) 0.0047(16) 0.0110(14) C35 0.0261(18) 0.0364(19) 0.038(2) -0.0003(18) 0.0001(17) 0.0094(15) C36 0.030(2) 0.0339(19) 0.044(3) 0.0006(19) 0.0038(18) 0.0062(17) C37 0.039(2) 0.031(2) 0.043(3) 0.0031(19) 0.0009(19) 0.0095(16) C38 0.034(2) 0.035(2) 0.043(3) 0.0056(19) 0.0002(19) 0.0124(17) C39 0.0244(19) 0.0316(19) 0.043(2) 0.0030(18) 0.0016(17) 0.0077(16) C40 0.0221(18) 0.024(2) 0.0273(19) 0.0038(16) 0.0027(15) 0.0120(16) C41 0.0207(18) 0.029(2) 0.0296(17) 0.0031(16) 0.0012(15) 0.0131(16) C42 0.0246(19) 0.028(2) 0.0292(17) 0.0034(15) 0.0036(14) 0.0128(17) C43 0.0287(17) 0.033(2) 0.0320(18) 0.0040(15) 0.0060(15) 0.0180(17) C44 0.0280(17) 0.042(2) 0.035(2) 0.0006(18) 0.0038(15) 0.0177(18) C45 0.033(2) 0.055(3) 0.045(2) 0.001(2) 0.0100(16) 0.025(2) C46 0.040(2) 0.062(3) 0.045(2) -0.006(2) 0.0118(19) 0.028(2) C47 0.040(2) 0.060(3) 0.043(2) -0.014(2) 0.0049(19) 0.022(2) C48 0.0280(19) 0.048(3) 0.038(2) -0.0062(19) 0.0041(15) 0.0174(19) C49 0.0269(19) 0.035(2) 0.032(2) 0.0064(18) 0.0069(17) 0.0175(17) C50 0.030(2) 0.039(2) 0.050(3) 0.0115(19) 0.0127(19) 0.0194(18) C51 0.0321(19) 0.041(2) 0.053(3) 0.014(2) 0.0164(19) 0.0186(18) C52 0.034(2) 0.057(3) 0.086(3) 0.033(2) 0.025(2) 0.0220(19) C53 0.032(2) 0.046(3) 0.063(3) 0.019(2) -0.003(2) 0.0065(19) C54 0.041(2) 0.048(3) 0.064(3) 0.018(2) 0.003(2) 0.000(2) C55 0.043(4) 0.071(4) 0.086(6) 0.018(5) 0.024(4) 0.007(3) C56 0.039(4) 0.072(4) 0.103(6) 0.016(5) 0.034(4) 0.018(3) C57 0.038(4) 0.064(4) 0.100(6) 0.024(4) 0.034(4) 0.022(3) C55B 0.034(3) 0.052(4) 0.087(5) 0.018(3) 0.024(3) 0.012(3) C56B 0.034(3) 0.062(5) 0.101(6) 0.028(4) 0.017(4) 0.021(3) C57B 0.036(3) 0.057(4) 0.098(5) 0.037(4) 0.021(3) 0.026(3) C58 0.0278(19) 0.0332(19) 0.0205(19) -0.0002(16) 0.0017(16) 0.0169(15) C59 0.0272(19) 0.0341(18) 0.025(2) 0.0011(16) 0.0021(16) 0.0152(16) C60 0.0290(19) 0.0343(16) 0.0222(19) 0.0019(16) 0.0019(16) 0.0154(14) C61 0.0330(17) 0.0333(16) 0.028(2) 0.0021(17) 0.0030(17) 0.0140(15) C62 0.0329(18) 0.042(2) 0.036(2) 0.011(2) 0.0005(19) 0.0128(16) C63 0.037(2) 0.046(2) 0.041(3) 0.011(2) -0.002(2) 0.0067(17) C64 0.051(2) 0.035(2) 0.044(3) 0.005(2) -0.001(2) 0.0059(19) C65 0.055(2) 0.034(2) 0.047(3) 0.004(2) 0.000(2) 0.018(2) C66 0.040(2) 0.0349(19) 0.047(3) 0.004(2) 0.004(2) 0.0177(16) C67 0.026(2) 0.028(2) 0.0273(18) 0.0020(16) 0.0027(15) 0.0121(17) C68 0.032(2) 0.037(2) 0.030(2) 0.0060(18) 0.0096(16) 0.0177(17) C69 0.041(2) 0.051(2) 0.034(3) -0.003(2) 0.0132(19) 0.007(2) C70 0.062(3) 0.047(2) 0.037(3) 0.007(2) 0.021(2) 0.032(2) C71 0.049(3) 0.080(4) 0.029(2) 0.013(2) 0.0108(19) 0.041(3) C72 0.028(2) 0.0257(19) 0.028(2) 0.0028(15) 0.0003(16) 0.0110(17) C73 0.032(2) 0.032(2) 0.038(2) -0.0047(16) -0.0018(18) 0.0149(18) C74 0.047(3) 0.049(3) 0.052(2) -0.024(2) -0.013(2) 0.025(3) C75 0.063(3) 0.037(3) 0.073(3) 0.011(2) 0.017(3) 0.030(3) C76 0.032(2) 0.038(3) 0.064(3) -0.016(2) 0.0003(19) 0.0156(19) C77 0.032(2) 0.0247(19) 0.033(2) 0.0041(16) 0.0069(18) 0.0104(16) C78 0.0274(19) 0.035(2) 0.045(2) 0.0159(19) 0.0034(18) 0.0081(18) C79 0.0286(19) 0.043(3) 0.046(3) 0.014(2) 0.0011(18) 0.0045(18) C80 0.050(3) 0.032(2) 0.104(4) 0.026(3) 0.019(3) 0.016(2) C81 0.039(3) 0.062(3) 0.040(2) 0.021(2) -0.0004(19) -0.001(3) C82 0.034(2) 0.032(2) 0.038(2) -0.0030(18) -0.0006(19) 0.0197(18) C83 0.049(3) 0.042(2) 0.057(3) -0.010(2) -0.008(2) 0.033(2) C84 0.124(6) 0.084(5) 0.080(4) -0.004(4) 0.030(4) 0.076(4) C85 0.062(3) 0.035(2) 0.144(6) -0.020(3) -0.010(3) 0.027(2) C86 0.100(5) 0.065(4) 0.088(4) -0.017(3) -0.036(4) 0.064(4) C87 0.033(2) 0.0262(19) 0.030(2) 0.0032(16) 0.0005(16) 0.0144(17) C88 0.036(2) 0.033(2) 0.041(2) 0.0122(17) 0.0019(18) 0.0127(19) C89 0.046(2) 0.036(3) 0.047(3) 0.010(2) 0.018(2) 0.015(2) C90 0.047(3) 0.030(2) 0.072(3) 0.010(2) 0.016(2) 0.015(2) C91 0.056(3) 0.076(4) 0.049(3) 0.033(2) -0.004(2) 0.012(3) C92 0.0199(18) 0.027(2) 0.0261(18) 0.0003(14) -0.0015(14) 0.0122(16) C93 0.026(2) 0.032(2) 0.031(2) -0.0055(15) 0.0013(16) 0.0117(16) C94 0.037(2) 0.033(2) 0.033(2) -0.0090(17) 0.0032(18) 0.0129(17) C95 0.047(3) 0.039(2) 0.031(2) -0.0022(17) 0.010(2) 0.013(2) C96 0.039(2) 0.061(3) 0.043(3) -0.015(2) 0.000(2) 0.031(2) C97 0.031(2) 0.029(2) 0.024(2) -0.0003(16) 0.0044(17) 0.0132(17) C98 0.034(2) 0.0359(18) 0.031(2) -0.0007(18) 0.0068(18) 0.0189(16) C99 0.037(2) 0.0337(17) 0.033(2) 0.0035(18) 0.0072(18) 0.0199(16) C100 0.053(2) 0.0389(18) 0.059(3) 0.004(2) 0.013(2) 0.0296(18) C101 0.063(3) 0.037(2) 0.095(4) 0.011(3) 0.017(3) 0.0272(19) C102 0.085(3) 0.040(2) 0.133(5) 0.009(3) 0.012(4) 0.035(3) C103 0.104(4) 0.051(2) 0.140(6) 0.002(4) 0.002(4) 0.054(3) C104 0.084(3) 0.061(3) 0.128(5) 0.002(4) -0.004(4) 0.054(3) C105 0.063(3) 0.052(2) 0.087(4) 0.003(3) 0.003(3) 0.041(2) C106 0.032(2) 0.021(2) 0.0280(19) 0.0018(16) 0.0024(16) 0.0101(17) C107 0.034(2) 0.023(2) 0.0316(17) 0.0026(17) 0.0054(16) 0.0088(18) C108 0.037(2) 0.0207(19) 0.0321(16) 0.0036(16) 0.0048(15) 0.0091(18) C109 0.0422(19) 0.025(2) 0.0326(16) 0.0031(17) 0.0069(15) 0.0138(18) C110 0.0427(19) 0.031(2) 0.0343(19) -0.0005(18) 0.0056(16) 0.016(2) C111 0.046(2) 0.036(2) 0.044(2) 0.003(2) 0.0130(16) 0.020(2) C112 0.055(2) 0.037(2) 0.038(2) 0.003(2) 0.0169(19) 0.019(2) C113 0.054(2) 0.052(3) 0.034(2) -0.002(2) 0.0070(19) 0.019(2) C114 0.042(2) 0.046(3) 0.0348(18) 0.001(2) 0.0064(15) 0.015(2) C115 0.0256(19) 0.031(2) 0.024(2) 0.0003(17) 0.0008(16) 0.0099(17) C116 0.0227(19) 0.041(2) 0.043(3) 0.000(2) 0.0034(18) 0.0093(18) C117 0.032(2) 0.045(2) 0.050(3) 0.000(2) 0.007(2) 0.0184(19) C118 0.051(2) 0.065(3) 0.087(3) 0.017(3) 0.027(2) 0.038(2) C123 0.066(3) 0.109(4) 0.117(4) 0.052(4) 0.021(3) 0.059(3) C124 0.029(2) 0.024(2) 0.024(2) 0.0013(16) -0.0008(15) 0.0079(17) C125 0.029(2) 0.026(2) 0.029(2) 0.0028(16) 0.0008(15) 0.0096(16) C126 0.0264(18) 0.026(2) 0.024(2) 0.0015(15) -0.0016(14) 0.0073(16) C127 0.0275(18) 0.0338(19) 0.028(2) 0.0036(15) 0.0011(15) 0.0137(15) C128 0.036(2) 0.0297(19) 0.047(3) 0.0067(18) 0.0094(18) 0.0147(16) C129 0.033(2) 0.039(2) 0.054(3) 0.0117(19) 0.0133(19) 0.0150(18) C130 0.035(2) 0.053(3) 0.044(3) 0.004(2) 0.011(2) 0.0214(19) C131 0.042(2) 0.048(2) 0.048(3) -0.012(2) 0.007(2) 0.0168(19) C132 0.033(2) 0.038(2) 0.045(3) -0.0066(19) 0.0052(18) 0.0095(18) C133 0.037(2) 0.037(2) 0.0257(19) -0.0014(16) 0.0015(17) 0.009(2) C134 0.051(2) 0.050(3) 0.028(2) -0.0081(18) -0.004(2) 0.020(2) C135 0.073(4) 0.083(4) 0.029(2) 0.000(3) 0.014(3) 0.014(3) C136 0.047(2) 0.056(3) 0.044(3) -0.008(3) -0.011(2) 0.011(2) C137 0.123(6) 0.093(4) 0.053(4) -0.036(3) -0.026(4) 0.073(5) C138 0.0336(19) 0.039(2) 0.022(2) -0.0011(18) -0.0017(16) 0.0071(18) C139 0.033(2) 0.057(3) 0.041(2) 0.012(2) 0.0029(19) 0.009(2) C140 0.052(6) 0.096(7) 0.071(7) 0.003(6) 0.026(6) 0.027(6) C141 0.043(6) 0.072(5) 0.079(8) 0.037(5) 0.007(6) 0.004(5) C142 0.039(5) 0.064(8) 0.054(5) 0.007(4) -0.015(4) 0.000(6) C40B 0.045(4) 0.103(7) 0.049(3) 0.027(4) 0.018(3) 0.038(5) C41B 0.044(5) 0.059(4) 0.087(6) -0.013(4) 0.003(5) -0.008(3) C42B 0.037(4) 0.086(6) 0.080(6) 0.036(5) -0.005(5) 0.016(4) O33 0.066(2) 0.0274(18) 0.0369(19) -0.0008(15) 0.0038(17) 0.0115(17) O34 0.086(3) 0.0298(19) 0.043(2) 0.0019(16) 0.012(2) 0.022(2) C143 0.058(3) 0.033(2) 0.043(3) 0.000(2) 0.019(2) 0.014(2) C144 0.104(4) 0.030(2) 0.057(3) -0.001(2) 0.028(3) 0.016(3) C145 0.117(5) 0.047(4) 0.074(4) -0.010(3) 0.033(4) -0.017(3) C146 0.181(7) 0.075(5) 0.150(7) -0.025(5) 0.014(6) 0.085(6) C147 0.177(8) 0.038(3) 0.056(3) -0.011(3) 0.023(4) -0.001(4) O35 0.080(3) 0.041(2) 0.042(2) 0.0077(17) 0.021(2) 0.022(2) O36 0.189(10) 0.299(15) 0.130(8) 0.026(8) -0.041(7) 0.070(10) C148 0.190(7) 0.110(6) 0.231(9) 0.107(6) 0.168(7) 0.121(6) C149 0.194(7) 0.153(7) 0.216(8) 0.090(6) 0.126(6) 0.140(6) C150 0.176(9) 0.116(8) 0.285(13) 0.065(8) 0.132(7) 0.090(7) C153 0.047(3) 0.041(2) 0.048(3) 0.003(2) -0.023(2) 0.015(2) C154 0.052(3) 0.046(2) 0.059(3) 0.001(2) -0.026(2) 0.0204(19) C155 0.048(2) 0.0422(17) 0.037(2) 0.003(2) -0.013(2) 0.0225(17) C156 0.050(2) 0.0414(18) 0.040(2) -0.002(2) -0.013(2) 0.0254(16) C157 0.057(3) 0.050(2) 0.071(3) -0.011(3) -0.031(3) 0.031(2) C158 0.067(3) 0.053(2) 0.085(4) -0.011(3) -0.031(3) 0.040(2) C159 0.067(3) 0.041(2) 0.077(4) -0.009(3) -0.021(3) 0.032(2) C160 0.048(3) 0.042(2) 0.070(3) -0.003(3) -0.013(3) 0.021(2) C161 0.046(2) 0.042(2) 0.062(3) 0.008(2) -0.008(2) 0.0248(18) N1S 0.040(3) 0.064(3) 0.047(3) -0.011(2) -0.002(2) 0.021(2) C1S 0.041(3) 0.055(3) 0.038(3) -0.013(2) -0.002(2) 0.020(2) C2S 0.040(3) 0.102(5) 0.055(4) -0.027(4) -0.005(3) 0.023(3) N2S 0.048(6) 0.069(8) 0.110(10) -0.011(7) -0.021(6) 0.021(6) C3S 0.031(5) 0.047(5) 0.081(8) -0.010(5) -0.015(5) 0.018(5) C4S 0.013(4) 0.047(5) 0.061(6) -0.009(4) -0.009(4) 0.017(4) N3S 0.151(14) 0.077(9) 0.159(14) 0.071(9) 0.097(12) 0.090(10) C5S 0.075(8) 0.049(7) 0.134(12) 0.039(7) 0.050(8) 0.040(7) C6S 0.081(9) 0.080(9) 0.130(12) 0.037(9) 0.056(8) 0.047(8) N4S 0.030(4) 0.068(6) 0.033(4) 0.009(4) 0.006(3) 0.030(4) C7S 0.075(9) 0.26(2) 0.038(7) 0.071(10) 0.037(6) 0.109(11) C8S 0.111(11) 0.27(2) 0.095(11) 0.100(12) 0.056(9) 0.131(13) _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 Sr1 O18 2.499(3) . ? Sr1 O17 2.515(3) . ? Sr1 O20 2.533(3) . ? Sr1 O15 2.533(3) . ? Sr1 O13 2.586(3) . ? Sr1 O22 2.596(3) . ? Sr1 O11 2.822(3) . ? Sr1 O24 2.923(3) . ? Sr1 Ni5 3.4316(6) . ? Sr1 Ni4 3.4356(6) . ? Ni1 O1 2.010(3) . ? Ni1 O3 2.012(3) . ? Ni1 O5 2.071(3) . ? Ni1 N1 2.078(4) . ? Ni1 O7 2.120(3) . ? Ni1 N5 2.138(4) . ? Ni2 O6 2.042(3) . ? Ni2 O1 2.046(3) . ? Ni2 N6 2.067(4) . ? Ni2 O4 2.072(3) . ? Ni2 O10 2.082(3) . ? Ni2 N8 2.122(3) . ? Ni3 O10 2.030(3) . ? Ni3 N3 2.044(4) . ? Ni3 N12 2.062(4) . ? Ni3 O1 2.083(3) . ? Ni3 O12 2.097(3) . ? Ni3 O9 2.118(3) . ? Ni4 N10 2.019(3) . ? Ni4 O16 2.020(3) . ? Ni4 O13 2.062(3) . ? Ni4 O9 2.075(3) . ? Ni4 O14 2.090(3) . ? Ni4 O15 2.146(3) . ? Ni4 C72 2.453(4) . ? Ni5 N18 2.015(4) . ? Ni5 O19 2.039(3) . ? Ni5 O22 2.054(3) . ? Ni5 O21 2.086(3) . ? Ni5 O25 2.087(3) . ? Ni5 O20 2.139(3) . ? Ni5 C87 2.440(5) . ? Ni6 O26 2.024(3) . ? Ni6 N14 2.044(4) . ? Ni6 O27 2.075(3) . ? Ni6 N20 2.076(4) . ? Ni6 O23 2.090(3) . ? Ni6 O25 2.158(3) . ? Ni7 O31 1.997(4) . ? Ni7 O27 2.007(3) . ? Ni7 O29 2.034(3) . ? Ni7 O33 2.086(3) . ? Ni7 O28 2.109(3) . ? Ni7 O35 2.158(5) . ? Ni8 O30 2.048(3) . ? Ni8 O32 2.072(3) . ? Ni8 O27 2.074(3) . ? Ni8 N16 2.080(4) . ? Ni8 N22 2.082(4) . ? Ni8 O26 2.084(3) . ? O2 C1 1.338(6) . ? O2 H2 0.8400 . ? O3 C10 1.247(5) . ? O4 C10 1.272(5) . ? O5 C15 1.271(5) . ? O6 C15 1.255(5) . ? O7 C20 1.333(5) . ? O8 C31 1.337(6) . ? O8 H8 0.8400 . ? O9 C40 1.331(5) . ? O10 C49 1.315(5) . ? O11 C58 1.343(5) . ? O12 C67 1.249(5) . ? O13 C67 1.264(5) . ? O14 C72 1.257(5) . ? O15 C72 1.282(5) . ? O16 C77 1.275(5) . ? O17 C77 1.247(5) . ? O18 C82 1.246(5) . ? O19 C82 1.272(5) . ? O20 C87 1.279(5) . ? O21 C87 1.255(5) . ? O22 C92 1.274(5) . ? O23 C92 1.257(5) . ? O24 C97 1.351(5) . ? O25 C106 1.335(5) . ? O26 C115 1.316(5) . ? O28 C124 1.339(5) . ? O29 C133 1.274(6) . ? O30 C133 1.248(6) . ? O31 C138 1.244(6) . ? O32 C138 1.271(6) . ? O37 C153 1.337(6) . ? O37 H37 0.8400 . ? N1 C1 1.324(6) . ? N1 N2 1.367(5) . ? N2 C3 1.354(6) . ? N2 H2A 0.8800 . ? N3 C20 1.321(6) . ? N3 N4 1.366(5) . ? N4 C22 1.352(7) . ? N4 H4 0.8800 . ? N5 C29 1.134(6) . ? N6 C31 1.335(5) . ? N6 N7 1.361(5) . ? N7 C33 1.349(5) . ? N7 H7 0.8800 . ? N8 C40 1.341(5) . ? N8 N9 1.365(5) . ? N9 C42 1.343(5) . ? N9 H9 0.8800 . ? N10 C49 1.336(6) . ? N10 N11 1.367(5) . ? N11 C51 1.346(6) . ? N11 H11 0.8800 . ? N12 C58 1.334(5) . ? N12 N13 1.350(5) . ? N13 C60 1.352(5) . ? N13 H13 0.8800 . ? N14 C97 1.338(6) . ? N14 N15 1.356(5) . ? N15 C99 1.357(6) . ? N15 H15 0.8800 . ? N16 C106 1.341(5) . ? N16 N17 1.354(5) . ? N17 C108 1.342(6) . ? N17 H17 0.8800 . ? N18 C115 1.334(6) . ? N18 N19 1.365(5) . ? N19 C117 1.350(6) . ? N19 H19 0.8800 . ? N20 C124 1.332(5) . ? N20 N21 1.364(5) . ? N21 C126 1.345(5) . ? N21 H21 0.8800 . ? N22 C153 1.328(6) . ? N22 N23 1.363(5) . ? N23 C155 1.348(6) . ? N23 H23 0.8800 . ? C1 C2 1.400(6) . ? C2 C3 1.365(7) . ? C2 H2B 0.9500 . ? C3 C4 1.469(7) . ? C4 C5 1.375(7) . ? C4 C9 1.391(7) . ? C5 C6 1.383(7) . ? C5 H5 0.9500 . ? C6 C7 1.360(8) . ? C6 H6 0.9500 . ? C7 C8 1.413(9) . ? C7 H7A 0.9500 . ? C8 C9 1.382(8) . ? C8 H8A 0.9500 . ? C9 H9A 0.9500 . ? C10 C11 1.536(6) . ? C11 C12 1.437(9) . ? C11 C13 1.520(7) . ? C11 C14 1.572(10) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.541(6) . ? C16 C19 1.521(7) . ? C16 C18 1.529(7) . ? C16 C17 1.531(7) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C21 1.407(6) . ? C21 C22 1.369(7) . ? C21 H21A 0.9500 . ? C22 C23 1.510(6) . ? C22 C23B 1.561(15) . ? C23 C24 1.3900 . ? C23 C28 1.3900 . ? C24 C23B 1.387(15) . ? C24 C25 1.3900 . ? C24 H24 0.9500 . ? C25 C26 1.3900 . ? C25 C26B 1.540(19) . ? C25 H25 0.9500 . ? C26 C27 1.3900 . ? C26 H26 0.9500 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C23B C28B 1.38(2) . ? C26B C27B 1.47(2) . ? C26B H26B 0.9500 . ? C27B C28B 1.38(2) . ? C27B H27B 0.9500 . ? C28B H28B 0.9500 . ? C29 C30 1.461(7) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.403(7) . ? C32 C33 1.373(6) . ? C32 H32 0.9500 . ? C33 C34 1.465(6) . ? C34 C39 1.397(6) . ? C34 C35 1.402(6) . ? C35 C36 1.379(7) . ? C35 H35 0.9500 . ? C36 C37 1.392(7) . ? C36 H36A 0.9500 . ? C37 C38 1.378(7) . ? C37 H37A 0.9500 . ? C38 C39 1.383(7) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C40 C41 1.402(6) . ? C41 C42 1.378(6) . ? C41 H41 0.9500 . ? C42 C43 1.470(6) . ? C43 C48 1.382(6) . ? C43 C44 1.388(6) . ? C44 C45 1.392(7) . ? C44 H44 0.9500 . ? C45 C46 1.374(7) . ? C45 H45 0.9500 . ? C46 C47 1.382(7) . ? C46 H46 0.9500 . ? C47 C48 1.400(7) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.412(6) . ? C50 C51 1.365(7) . ? C50 H50 0.9500 . ? C51 C52 1.481(7) . ? C52 C53 1.326(8) . ? C52 C57 1.461(15) . ? C52 C57B 1.536(12) . ? C53 C54 1.399(8) . ? C53 H53 0.9500 . ? C54 C55 1.296(18) . ? C54 C55B 1.398(14) . ? C54 H54 0.9500 . ? C55 C56 1.29(2) . ? C55 H55 0.9500 . ? C56 C57 1.386(17) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C55B C56B 1.430(16) . ? C55B H55B 0.9500 . ? C56B C57B 1.355(14) . ? C56B H56B 0.9500 . ? C57B H57B 0.9500 . ? C58 C59 1.398(6) . ? C59 C60 1.369(6) . ? C59 H59 0.9500 . ? C60 C61 1.473(6) . ? C61 C62 1.383(6) . ? C61 C66 1.397(7) . ? C62 C63 1.394(7) . ? C62 H62 0.9500 . ? C63 C64 1.381(8) . ? C63 H63 0.9500 . ? C64 C65 1.389(8) . ? C64 H64 0.9500 . ? C65 C66 1.380(7) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.541(6) . ? C68 C71 1.515(7) . ? C68 C70 1.527(7) . ? C68 C69 1.528(7) . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 H70A 0.9800 . ? C70 H70B 0.9800 . ? C70 H70C 0.9800 . ? C71 H71A 0.9800 . ? C71 H71B 0.9800 . ? C71 H71C 0.9800 . ? C72 C73 1.518(6) . ? C73 C74 1.519(7) . ? C73 C76 1.520(7) . ? C73 C75 1.532(7) . ? C74 H74A 0.9800 . ? C74 H74B 0.9800 . ? C74 H74C 0.9800 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 C78 1.543(6) . ? C78 C79 1.522(6) . ? C78 C81 1.526(7) . ? C78 C80 1.536(8) . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 C83 1.549(6) . ? C83 C86 1.506(8) . ? C83 C84 1.510(9) . ? C83 C85 1.548(8) . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 C88 1.523(6) . ? C88 C89 1.504(7) . ? C88 C90 1.538(7) . ? C88 C91 1.543(7) . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C90 H90A 0.9800 . ? C90 H90B 0.9800 . ? C90 H90C 0.9800 . ? C91 H91A 0.9800 . ? C91 H91B 0.9800 . ? C91 H91C 0.9800 . ? C92 C93 1.533(6) . ? C93 C94 1.525(6) . ? C93 C96 1.528(6) . ? C93 C95 1.539(7) . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C97 C98 1.394(6) . ? C98 C99 1.387(7) . ? C98 H98 0.9500 . ? C99 C100 1.455(7) . ? C100 C105 1.383(8) . ? C100 C101 1.405(8) . ? C101 C102 1.366(9) . ? C101 H101 0.9500 . ? C102 C103 1.393(11) . ? C102 H102 0.9500 . ? C103 C104 1.366(11) . ? C103 H103 0.9500 . ? C104 C105 1.392(8) . ? C104 H104 0.9500 . ? C105 H105 0.9500 . ? C106 C107 1.407(6) . ? C107 C108 1.393(6) . ? C107 H107 0.9500 . ? C108 C109 1.473(6) . ? C109 C110 1.383(7) . ? C109 C114 1.398(7) . ? C110 C111 1.378(7) . ? C110 H110 0.9500 . ? C111 C112 1.391(7) . ? C111 H111 0.9500 . ? C112 C113 1.370(8) . ? C112 H112 0.9500 . ? C113 C114 1.387(7) . ? C113 H113 0.9500 . ? C114 H114 0.9500 . ? C115 C116 1.411(6) . ? C116 C117 1.358(7) . ? C116 H116 0.9500 . ? C117 C118 1.473(8) . ? C118 C19A 1.109(18) . ? C118 C123 1.401(10) . ? C118 C19B 1.486(14) . ? C19A C20A 1.40(2) . ? C19A C123 1.86(2) . ? C19A H19A 0.9500 . ? C20A C21A 1.25(3) . ? C20A H20A 0.9500 . ? C21A C22A 1.53(3) . ? C21A H21A 0.9500 . ? C22A C123 1.35(2) . ? C22A H22B 0.9500 . ? C19B C20B 1.368(18) . ? C19B H19B 0.9500 . ? C20B C21B 1.35(2) . ? C20B H20B 0.9500 . ? C21B C22B 1.36(2) . ? C21B H21B 0.9500 . ? C22B C123 1.535(17) . ? C22B H22B 0.9500 . ? C123 H123 0.9500 . ? C124 C125 1.402(6) . ? C125 C126 1.383(6) . ? C125 H125 0.9500 . ? C126 C127 1.467(6) . ? C127 C132 1.378(7) . ? C127 C128 1.401(6) . ? C128 C129 1.387(7) . ? C128 H128 0.9500 . ? C129 C130 1.384(7) . ? C129 H129 0.9500 . ? C130 C131 1.364(7) . ? C130 H130 0.9500 . ? C131 C132 1.401(7) . ? C131 H131 0.9500 . ? C132 H132 0.9500 . ? C133 C134 1.535(6) . ? C134 C137 1.507(8) . ? C134 C135 1.531(8) . ? C134 C136 1.539(8) . ? C135 H13D 0.9800 . ? C135 H13E 0.9800 . ? C135 H13F 0.9800 . ? C136 H13G 0.9800 . ? C136 H13H 0.9800 . ? C136 H13I 0.9800 . ? C137 H13J 0.9800 . ? C137 H13K 0.9800 . ? C137 H13L 0.9800 . ? C138 C139 1.524(7) . ? C139 C141 1.472(17) . ? C139 C42B 1.507(12) . ? C139 C142 1.520(15) . ? C139 C140 1.526(18) . ? C139 C40B 1.531(11) . ? C139 C41B 1.559(13) . ? C140 H14D 0.9800 . ? C140 H14E 0.9800 . ? C140 H14F 0.9800 . ? C141 H14G 0.9800 . ? C141 H14H 0.9800 . ? C141 H14I 0.9800 . ? C142 H14J 0.9800 . ? C142 H14K 0.9800 . ? C142 H14L 0.9800 . ? C40B H40A 0.9800 . ? C40B H40B 0.9800 . ? C40B H40C 0.9800 . ? C41B H41A 0.9800 . ? C41B H41B 0.9800 . ? C41B H41C 0.9800 . ? C42B H42A 0.9800 . ? C42B H42B 0.9800 . ? C42B H42C 0.9800 . ? O33 C143 1.196(6) . ? O34 C143 1.348(6) . ? O34 H34 0.8400 . ? C143 C144 1.498(7) . ? C144 C145 1.493(8) . ? C144 C147 1.514(8) . ? C144 C146 1.579(9) . ? C145 H14M 0.9800 . ? C145 H14N 0.9800 . ? C145 H14O 0.9800 . ? C146 H14P 0.9800 . ? C146 H14Q 0.9800 . ? C146 H14R 0.9800 . ? C147 H14S 0.9800 . ? C147 H14T 0.9800 . ? C147 H14U 0.9800 . ? O35 C148 1.167(7) . ? O36 C148 1.439(9) . ? O36 H36 0.8400 . ? C148 C149 1.486(8) . ? C149 C150 1.486(7) . ? C149 C152 1.526(7) . ? C149 C151 1.572(8) . ? C150 H15A 0.9800 . ? C150 H15B 0.9800 . ? C150 H15C 0.9800 . ? C151 H15D 0.9800 . ? C151 H15E 0.9800 . ? C151 H15F 0.9800 . ? C152 H15G 0.9800 . ? C152 H15H 0.9800 . ? C152 H15I 0.9800 . ? C153 C154 1.400(8) . ? C154 C155 1.379(8) . ? C154 H154 0.9500 . ? C155 C156 1.465(7) . ? C156 C161 1.387(7) . ? C156 C157 1.399(7) . ? C157 C158 1.373(8) . ? C157 H157 0.9500 . ? C158 C159 1.372(9) . ? C158 H158 0.9500 . ? C159 C160 1.378(8) . ? C159 H159 0.9500 . ? C160 C161 1.365(8) . ? C160 H160 0.9500 . ? C161 H161 0.9500 . ? N1S C1S 1.130(7) . ? C1S C2S 1.452(8) . ? C2S H2S1 0.9800 . ? C2S H2S2 0.9800 . ? C2S H2S3 0.9800 . ? N2S C3S 1.188(17) . ? C3S C4S 1.262(16) . ? C4S H4S1 0.9800 . ? C4S H4S2 0.9800 . ? C4S H4S3 0.9800 . ? N3S C5S 1.234(18) . ? C5S C6S 1.441(18) . ? C6S H6S1 0.9800 . ? C6S H6S2 0.9800 . ? C6S H6S3 0.9800 . ? N4S C7S 0.984(17) . ? C7S C8S 1.57(3) . ? C8S H8S1 0.9800 . ? C8S H8S2 0.9800 . ? C8S H8S3 0.9800 . ? N5S C9S 1.16(2) . ? C9S C10S 1.35(3) . ? C10S H10A 0.9800 . ? C10S H10B 0.9800 . ? C10S H10C 0.9800 . ? N6S C11S 1.22(2) . ? C11S C12S 1.87(3) . ? C12S H12D 0.9800 . ? C12S H12E 0.9800 . ? C12S H12F 0.9800 . ? N7S C13S 1.33(2) . ? C13S C14S 1.24(3) . ? C14S H14V 0.9911 . ? C14S H14W 0.9906 . ? C14S H14$ 0.9913 . ? 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 O18 Sr1 O17 85.72(10) . . ? O18 Sr1 O20 73.38(10) . . ? O17 Sr1 O20 84.82(9) . . ? O18 Sr1 O15 86.03(9) . . ? O17 Sr1 O15 73.95(10) . . ? O20 Sr1 O15 151.48(9) . . ? O18 Sr1 O13 153.88(10) . . ? O17 Sr1 O13 72.13(9) . . ? O20 Sr1 O13 116.83(9) . . ? O15 Sr1 O13 74.85(9) . . ? O18 Sr1 O22 73.07(9) . . ? O17 Sr1 O22 153.85(9) . . ? O20 Sr1 O22 74.72(9) . . ? O15 Sr1 O22 118.41(9) . . ? O13 Sr1 O22 131.77(9) . . ? O18 Sr1 O11 122.05(10) . . ? O17 Sr1 O11 133.61(9) . . ? O20 Sr1 O11 135.60(9) . . ? O15 Sr1 O11 72.20(9) . . ? O13 Sr1 O11 69.09(9) . . ? O22 Sr1 O11 72.04(8) . . ? O18 Sr1 O24 133.17(9) . . ? O17 Sr1 O24 122.31(9) . . ? O20 Sr1 O24 73.04(9) . . ? O15 Sr1 O24 134.62(9) . . ? O13 Sr1 O24 72.14(9) . . ? O22 Sr1 O24 67.24(8) . . ? O11 Sr1 O24 67.43(8) . . ? O18 Sr1 Ni5 64.70(7) . . ? O17 Sr1 Ni5 119.98(7) . . ? O20 Sr1 Ni5 38.44(7) . . ? O15 Sr1 Ni5 144.71(7) . . ? O13 Sr1 Ni5 138.77(7) . . ? O22 Sr1 Ni5 36.64(6) . . ? O11 Sr1 Ni5 105.94(6) . . ? O24 Sr1 Ni5 68.66(6) . . ? O18 Sr1 Ni4 120.61(7) . . ? O17 Sr1 Ni4 64.05(7) . . ? O20 Sr1 Ni4 142.89(7) . . ? O15 Sr1 Ni4 38.54(7) . . ? O13 Sr1 Ni4 36.75(6) . . ? O22 Sr1 Ni4 140.43(6) . . ? O11 Sr1 Ni4 69.68(6) . . ? O24 Sr1 Ni4 105.86(6) . . ? Ni5 Sr1 Ni4 174.261(18) . . ? O1 Ni1 O3 95.01(12) . . ? O1 Ni1 O5 96.87(12) . . ? O3 Ni1 O5 91.22(13) . . ? O1 Ni1 N1 174.69(13) . . ? O3 Ni1 N1 89.17(13) . . ? O5 Ni1 N1 86.30(13) . . ? O1 Ni1 O7 90.66(11) . . ? O3 Ni1 O7 88.21(12) . . ? O5 Ni1 O7 172.48(12) . . ? N1 Ni1 O7 86.19(13) . . ? O1 Ni1 N5 85.86(12) . . ? O3 Ni1 N5 176.63(14) . . ? O5 Ni1 N5 91.91(13) . . ? N1 Ni1 N5 89.78(14) . . ? O7 Ni1 N5 88.53(13) . . ? O6 Ni2 O1 93.09(12) . . ? O6 Ni2 N6 94.54(13) . . ? O1 Ni2 N6 168.88(13) . . ? O6 Ni2 O4 87.86(12) . . ? O1 Ni2 O4 100.27(12) . . ? N6 Ni2 O4 88.10(13) . . ? O6 Ni2 O10 172.13(12) . . ? O1 Ni2 O10 79.91(11) . . ? N6 Ni2 O10 92.90(13) . . ? O4 Ni2 O10 89.84(12) . . ? O6 Ni2 N8 87.30(12) . . ? O1 Ni2 N8 85.07(12) . . ? N6 Ni2 N8 87.22(14) . . ? O4 Ni2 N8 172.98(13) . . ? O10 Ni2 N8 95.62(12) . . ? O10 Ni3 N3 94.06(14) . . ? O10 Ni3 N12 168.93(13) . . ? N3 Ni3 N12 94.17(15) . . ? O10 Ni3 O1 80.27(11) . . ? N3 Ni3 O1 89.58(13) . . ? N12 Ni3 O1 92.40(12) . . ? O10 Ni3 O12 90.46(12) . . ? N3 Ni3 O12 83.44(13) . . ? N12 Ni3 O12 97.83(13) . . ? O1 Ni3 O12 167.99(11) . . ? O10 Ni3 O9 87.95(11) . . ? N3 Ni3 O9 177.14(14) . . ? N12 Ni3 O9 84.11(12) . . ? O1 Ni3 O9 92.78(11) . . ? O12 Ni3 O9 94.51(11) . . ? N10 Ni4 O16 88.41(13) . . ? N10 Ni4 O13 99.11(13) . . ? O16 Ni4 O13 91.66(12) . . ? N10 Ni4 O9 93.91(12) . . ? O16 Ni4 O9 177.62(12) . . ? O13 Ni4 O9 87.42(11) . . ? N10 Ni4 O14 103.36(13) . . ? O16 Ni4 O14 88.26(12) . . ? O13 Ni4 O14 157.51(11) . . ? O9 Ni4 O14 91.76(11) . . ? N10 Ni4 O15 165.46(13) . . ? O16 Ni4 O15 92.76(12) . . ? O13 Ni4 O15 95.35(11) . . ? O9 Ni4 O15 85.14(11) . . ? O14 Ni4 O15 62.21(11) . . ? N10 Ni4 C72 134.17(14) . . ? O16 Ni4 C72 88.97(14) . . ? O13 Ni4 C72 126.70(13) . . ? O9 Ni4 C72 89.82(13) . . ? O14 Ni4 C72 30.82(12) . . ? O15 Ni4 C72 31.47(12) . . ? N10 Ni4 Sr1 147.18(11) . . ? O16 Ni4 Sr1 87.01(8) . . ? O13 Ni4 Sr1 48.62(8) . . ? O9 Ni4 Sr1 90.74(8) . . ? O14 Ni4 Sr1 108.95(8) . . ? O15 Ni4 Sr1 47.35(8) . . ? C72 Ni4 Sr1 78.23(10) . . ? N18 Ni5 O19 88.32(13) . . ? N18 Ni5 O22 100.39(13) . . ? O19 Ni5 O22 90.28(12) . . ? N18 Ni5 O21 101.49(13) . . ? O19 Ni5 O21 87.02(13) . . ? O22 Ni5 O21 157.86(12) . . ? N18 Ni5 O25 93.21(13) . . ? O19 Ni5 O25 178.35(12) . . ? O22 Ni5 O25 88.82(11) . . ? O21 Ni5 O25 93.29(12) . . ? N18 Ni5 O20 163.77(13) . . ? O19 Ni5 O20 92.26(12) . . ? O22 Ni5 O20 95.82(11) . . ? O21 Ni5 O20 62.37(11) . . ? O25 Ni5 O20 86.46(11) . . ? N18 Ni5 C87 132.40(15) . . ? O19 Ni5 C87 87.20(14) . . ? O22 Ni5 C87 126.98(13) . . ? O21 Ni5 C87 30.96(13) . . ? O25 Ni5 C87 92.23(13) . . ? O20 Ni5 C87 31.57(13) . . ? N18 Ni5 Sr1 148.71(11) . . ? O19 Ni5 Sr1 86.09(8) . . ? O22 Ni5 Sr1 48.95(8) . . ? O21 Ni5 Sr1 108.91(8) . . ? O25 Ni5 Sr1 92.28(8) . . ? O20 Ni5 Sr1 47.40(8) . . ? C87 Ni5 Sr1 78.05(10) . . ? O26 Ni6 N14 169.96(13) . . ? O26 Ni6 O27 81.68(12) . . ? N14 Ni6 O27 91.03(13) . . ? O26 Ni6 N20 91.61(13) . . ? N14 Ni6 N20 95.23(14) . . ? O27 Ni6 N20 89.33(13) . . ? O26 Ni6 O23 90.63(12) . . ? N14 Ni6 O23 97.55(12) . . ? O27 Ni6 O23 168.57(12) . . ? N20 Ni6 O23 82.41(12) . . ? O26 Ni6 O25 88.94(12) . . ? N14 Ni6 O25 84.60(13) . . ? O27 Ni6 O25 93.52(11) . . ? N20 Ni6 O25 177.15(12) . . ? O23 Ni6 O25 94.79(11) . . ? O31 Ni7 O27 96.00(13) . . ? O31 Ni7 O29 95.28(15) . . ? O27 Ni7 O29 92.80(13) . . ? O31 Ni7 O33 85.68(15) . . ? O27 Ni7 O33 176.82(13) . . ? O29 Ni7 O33 84.34(14) . . ? O31 Ni7 O28 87.60(13) . . ? O27 Ni7 O28 92.83(11) . . ? O29 Ni7 O28 173.37(13) . . ? O33 Ni7 O28 89.94(12) . . ? O31 Ni7 O35 167.03(14) . . ? O27 Ni7 O35 95.86(14) . . ? O29 Ni7 O35 89.37(15) . . ? O33 Ni7 O35 82.73(16) . . ? O28 Ni7 O35 86.59(13) . . ? O30 Ni8 O32 86.67(13) . . ? O30 Ni8 O27 93.75(13) . . ? O32 Ni8 O27 101.50(12) . . ? O30 Ni8 N16 87.92(14) . . ? O32 Ni8 N16 171.48(13) . . ? O27 Ni8 N16 85.42(13) . . ? O30 Ni8 N22 93.37(15) . . ? O32 Ni8 N22 87.77(14) . . ? O27 Ni8 N22 168.62(14) . . ? N16 Ni8 N22 85.97(15) . . ? O30 Ni8 O26 173.01(13) . . ? O32 Ni8 O26 90.94(12) . . ? O27 Ni8 O26 80.28(12) . . ? N16 Ni8 O26 95.17(13) . . ? N22 Ni8 O26 93.09(14) . . ? Ni1 O1 Ni2 113.18(13) . . ? Ni1 O1 Ni3 130.21(14) . . ? Ni2 O1 Ni3 96.82(12) . . ? C1 O2 H2 109.5 . . ? C10 O3 Ni1 133.1(3) . . ? C10 O4 Ni2 129.5(3) . . ? C15 O5 Ni1 132.5(3) . . ? C15 O6 Ni2 129.8(3) . . ? C20 O7 Ni1 113.9(3) . . ? C31 O8 H8 109.5 . . ? C40 O9 Ni4 115.5(2) . . ? C40 O9 Ni3 116.8(2) . . ? Ni4 O9 Ni3 114.70(13) . . ? C49 O10 Ni3 127.4(3) . . ? C49 O10 Ni2 119.8(3) . . ? Ni3 O10 Ni2 97.35(12) . . ? C58 O11 Sr1 146.6(2) . . ? C67 O12 Ni3 132.8(3) . . ? C67 O13 Ni4 118.5(3) . . ? C67 O13 Sr1 145.6(3) . . ? Ni4 O13 Sr1 94.63(10) . . ? C72 O14 Ni4 90.8(3) . . ? C72 O15 Ni4 87.6(2) . . ? C72 O15 Sr1 166.8(3) . . ? Ni4 O15 Sr1 94.11(11) . . ? C77 O16 Ni4 126.1(3) . . ? C77 O17 Sr1 137.2(3) . . ? C82 O18 Sr1 137.1(3) . . ? C82 O19 Ni5 126.6(3) . . ? C87 O20 Ni5 87.3(3) . . ? C87 O20 Sr1 163.5(3) . . ? Ni5 O20 Sr1 94.15(11) . . ? C87 O21 Ni5 90.3(3) . . ? C92 O22 Ni5 117.9(2) . . ? C92 O22 Sr1 147.0(3) . . ? Ni5 O22 Sr1 94.41(11) . . ? C92 O23 Ni6 134.1(3) . . ? C97 O24 Sr1 148.0(2) . . ? C106 O25 Ni5 113.1(2) . . ? C106 O25 Ni6 119.1(2) . . ? Ni5 O25 Ni6 112.32(13) . . ? C115 O26 Ni6 127.1(3) . . ? C115 O26 Ni8 119.7(3) . . ? Ni6 O26 Ni8 96.78(13) . . ? Ni7 O27 Ni8 112.57(14) . . ? Ni7 O27 Ni6 129.75(15) . . ? Ni8 O27 Ni6 95.52(12) . . ? C124 O28 Ni7 113.8(3) . . ? C133 O29 Ni7 135.2(3) . . ? C133 O30 Ni8 128.1(3) . . ? C138 O31 Ni7 134.1(3) . . ? C138 O32 Ni8 129.4(3) . . ? C153 O37 H37 109.5 . . ? C1 N1 N2 105.1(4) . . ? C1 N1 Ni1 133.5(3) . . ? N2 N1 Ni1 121.3(3) . . ? C3 N2 N1 111.3(4) . . ? C3 N2 H2A 124.4 . . ? N1 N2 H2A 124.4 . . ? C20 N3 N4 105.5(4) . . ? C20 N3 Ni3 134.2(3) . . ? N4 N3 Ni3 118.7(3) . . ? C22 N4 N3 111.5(4) . . ? C22 N4 H4 124.3 . . ? N3 N4 H4 124.3 . . ? C29 N5 Ni1 171.5(4) . . ? C31 N6 N7 104.3(4) . . ? C31 N6 Ni2 132.9(3) . . ? N7 N6 Ni2 121.8(3) . . ? C33 N7 N6 112.3(3) . . ? C33 N7 H7 123.8 . . ? N6 N7 H7 123.8 . . ? C40 N8 N9 104.6(3) . . ? C40 N8 Ni2 122.8(3) . . ? N9 N8 Ni2 118.7(3) . . ? C42 N9 N8 112.1(3) . . ? C42 N9 H9 123.9 . . ? N8 N9 H9 123.9 . . ? C49 N10 N11 105.7(3) . . ? C49 N10 Ni4 135.8(3) . . ? N11 N10 Ni4 118.4(3) . . ? C51 N11 N10 111.3(4) . . ? C51 N11 H11 124.3 . . ? N10 N11 H11 124.3 . . ? C58 N12 N13 105.5(3) . . ? C58 N12 Ni3 132.7(3) . . ? N13 N12 Ni3 121.7(3) . . ? N12 N13 C60 111.6(3) . . ? N12 N13 H13 124.2 . . ? C60 N13 H13 124.2 . . ? C97 N14 N15 105.2(4) . . ? C97 N14 Ni6 133.0(3) . . ? N15 N14 Ni6 121.8(3) . . ? N14 N15 C99 111.8(4) . . ? N14 N15 H15 124.1 . . ? C99 N15 H15 124.1 . . ? C106 N16 N17 105.3(4) . . ? C106 N16 Ni8 128.5(3) . . ? N17 N16 Ni8 119.6(3) . . ? C108 N17 N16 112.5(4) . . ? C108 N17 H17 123.8 . . ? N16 N17 H17 123.8 . . ? C115 N18 N19 105.7(4) . . ? C115 N18 Ni5 138.1(3) . . ? N19 N18 Ni5 116.0(3) . . ? C117 N19 N18 111.4(4) . . ? C117 N19 H19 124.3 . . ? N18 N19 H19 124.3 . . ? C124 N20 N21 105.2(3) . . ? C124 N20 Ni6 135.3(3) . . ? N21 N20 Ni6 118.0(3) . . ? C126 N21 N20 112.0(3) . . ? C126 N21 H21 124.0 . . ? N20 N21 H21 124.0 . . ? C153 N22 N23 104.0(4) . . ? C153 N22 Ni8 132.5(3) . . ? N23 N22 Ni8 122.1(3) . . ? C155 N23 N22 112.5(4) . . ? C155 N23 H23 123.7 . . ? N22 N23 H23 123.7 . . ? N1 C1 O2 121.4(4) . . ? N1 C1 C2 111.1(4) . . ? O2 C1 C2 127.5(4) . . ? C3 C2 C1 105.6(4) . . ? C3 C2 H2B 127.2 . . ? C1 C2 H2B 127.2 . . ? N2 C3 C2 106.9(4) . . ? N2 C3 C4 122.6(4) . . ? C2 C3 C4 130.5(4) . . ? C5 C4 C9 118.6(5) . . ? C5 C4 C3 122.2(4) . . ? C9 C4 C3 119.2(5) . . ? C4 C5 C6 121.4(5) . . ? C4 C5 H5 119.3 . . ? C6 C5 H5 119.3 . . ? C7 C6 C5 120.2(6) . . ? C7 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C6 C7 C8 119.9(5) . . ? C6 C7 H7A 120.1 . . ? C8 C7 H7A 120.1 . . ? C9 C8 C7 119.0(5) . . ? C9 C8 H8A 120.5 . . ? C7 C8 H8A 120.5 . . ? C8 C9 C4 120.9(6) . . ? C8 C9 H9A 119.5 . . ? C4 C9 H9A 119.5 . . ? O3 C10 O4 125.5(4) . . ? O3 C10 C11 117.7(4) . . ? O4 C10 C11 116.7(4) . . ? C12 C11 C13 111.1(6) . . ? C12 C11 C10 109.2(5) . . ? C13 C11 C10 110.1(4) . . ? C12 C11 C14 109.1(7) . . ? C13 C11 C14 109.7(5) . . ? C10 C11 C14 107.5(5) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O6 C15 O5 126.2(4) . . ? O6 C15 C16 115.1(4) . . ? O5 C15 C16 118.7(4) . . ? C19 C16 C18 109.3(5) . . ? C19 C16 C17 110.8(4) . . ? C18 C16 C17 109.9(4) . . ? C19 C16 C15 108.0(4) . . ? C18 C16 C15 107.5(4) . . ? C17 C16 C15 111.3(4) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N3 C20 O7 120.3(4) . . ? N3 C20 C21 110.6(4) . . ? O7 C20 C21 129.1(4) . . ? C22 C21 C20 105.8(4) . . ? C22 C21 H21A 127.1 . . ? C20 C21 H21A 127.1 . . ? N4 C22 C21 106.6(4) . . ? N4 C22 C23 120.6(5) . . ? C21 C22 C23 131.0(5) . . ? N4 C22 C23B 118.0(7) . . ? C21 C22 C23B 128.0(8) . . ? C23 C22 C23B 35.7(7) . . ? C24 C23 C28 120.0 . . ? C24 C23 C22 114.7(4) . . ? C28 C23 C22 124.9(4) . . ? C23B C24 C25 126.0(7) . . ? C23B C24 C23 39.7(8) . . ? C25 C24 C23 120.0 . . ? C23B C24 H24 100.5 . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C25 C26 120.0 . . ? C24 C25 C26B 109.6(7) . . ? C26 C25 C26B 62.8(9) . . ? C24 C25 H25 120.0 . . ? C26 C25 H25 120.0 . . ? C26B C25 H25 96.9 . . ? C27 C26 C25 120.0 . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C26 C27 C28 120.0 . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C27 C28 C23 120.0 . . ? C27 C28 H28 120.0 . . ? C23 C28 H28 120.0 . . ? C28B C23B C24 117.5(12) . . ? C28B C23B C22 130.6(12) . . ? C24 C23B C22 111.8(11) . . ? C27B C26B C25 121.6(12) . . ? C27B C26B H26B 119.2 . . ? C25 C26B H26B 119.2 . . ? C28B C27B C26B 117.4(16) . . ? C28B C27B H27B 121.3 . . ? C26B C27B H27B 121.3 . . ? C27B C28B C23B 122.1(15) . . ? C27B C28B H28B 119.0 . . ? C23B C28B H28B 119.0 . . ? N5 C29 C30 178.7(6) . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N6 C31 O8 121.4(4) . . ? N6 C31 C32 111.5(4) . . ? O8 C31 C32 127.1(4) . . ? C33 C32 C31 105.0(4) . . ? C33 C32 H32 127.5 . . ? C31 C32 H32 127.5 . . ? N7 C33 C32 106.8(4) . . ? N7 C33 C34 122.3(4) . . ? C32 C33 C34 130.8(4) . . ? C39 C34 C35 118.2(4) . . ? C39 C34 C33 122.3(4) . . ? C35 C34 C33 119.4(4) . . ? C36 C35 C34 121.1(4) . . ? C36 C35 H35 119.4 . . ? C34 C35 H35 119.4 . . ? C35 C36 C37 119.9(4) . . ? C35 C36 H36A 120.1 . . ? C37 C36 H36A 120.1 . . ? C38 C37 C36 119.5(5) . . ? C38 C37 H37A 120.3 . . ? C36 C37 H37A 120.3 . . ? C37 C38 C39 121.0(5) . . ? C37 C38 H38 119.5 . . ? C39 C38 H38 119.5 . . ? C38 C39 C34 120.2(4) . . ? C38 C39 H39 119.9 . . ? C34 C39 H39 119.9 . . ? O9 C40 N8 120.0(3) . . ? O9 C40 C41 129.0(4) . . ? N8 C40 C41 111.0(4) . . ? C42 C41 C40 105.2(4) . . ? C42 C41 H41 127.4 . . ? C40 C41 H41 127.4 . . ? N9 C42 C41 107.0(4) . . ? N9 C42 C43 122.9(4) . . ? C41 C42 C43 130.2(4) . . ? C48 C43 C44 119.3(4) . . ? C48 C43 C42 121.4(4) . . ? C44 C43 C42 119.3(4) . . ? C43 C44 C45 120.6(4) . . ? C43 C44 H44 119.7 . . ? C45 C44 H44 119.7 . . ? C46 C45 C44 120.0(5) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C47 119.8(5) . . ? C45 C46 H46 120.1 . . ? C47 C46 H46 120.1 . . ? C46 C47 C48 120.5(5) . . ? C46 C47 H47 119.8 . . ? C48 C47 H47 119.8 . . ? C43 C48 C47 119.8(4) . . ? C43 C48 H48 120.1 . . ? C47 C48 H48 120.1 . . ? O10 C49 N10 123.2(4) . . ? O10 C49 C50 127.2(4) . . ? N10 C49 C50 109.6(4) . . ? C51 C50 C49 106.1(4) . . ? C51 C50 H50 126.9 . . ? C49 C50 H50 126.9 . . ? N11 C51 C50 107.2(4) . . ? N11 C51 C52 122.2(4) . . ? C50 C51 C52 130.6(5) . . ? C53 C52 C57 110.8(7) . . ? C53 C52 C51 125.1(5) . . ? C57 C52 C51 114.6(7) . . ? C53 C52 C57B 114.3(6) . . ? C57 C52 C57B 54.9(8) . . ? C51 C52 C57B 116.4(6) . . ? C52 C53 C54 122.9(6) . . ? C52 C53 H53 118.5 . . ? C54 C53 H53 118.5 . . ? C55 C54 C55B 37.1(8) . . ? C55 C54 C53 117.2(9) . . ? C55B C54 C53 119.8(7) . . ? C55 C54 H54 121.4 . . ? C55B C54 H54 106.8 . . ? C53 C54 H54 121.4 . . ? C56 C55 C54 121.8(13) . . ? C56 C55 H55 119.1 . . ? C54 C55 H55 119.1 . . ? C55 C56 C57 122.0(15) . . ? C55 C56 H56 119.0 . . ? C57 C56 H56 119.0 . . ? C56 C57 C52 116.5(13) . . ? C56 C57 H57 121.7 . . ? C52 C57 H57 121.7 . . ? C54 C55B C56B 118.2(9) . . ? C54 C55B H55B 120.9 . . ? C56B C55B H55B 120.9 . . ? C57B C56B C55B 121.1(11) . . ? C57B C56B H56B 119.5 . . ? C55B C56B H56B 119.5 . . ? C56B C57B C52 118.9(10) . . ? C56B C57B H57B 120.6 . . ? C52 C57B H57B 120.6 . . ? N12 C58 O11 120.5(4) . . ? N12 C58 C59 110.5(4) . . ? O11 C58 C59 128.9(4) . . ? C60 C59 C58 105.6(4) . . ? C60 C59 H59 127.2 . . ? C58 C59 H59 127.2 . . ? N13 C60 C59 106.8(4) . . ? N13 C60 C61 121.7(4) . . ? C59 C60 C61 131.4(4) . . ? C62 C61 C66 118.8(4) . . ? C62 C61 C60 120.0(4) . . ? C66 C61 C60 121.2(4) . . ? C61 C62 C63 120.5(5) . . ? C61 C62 H62 119.7 . . ? C63 C62 H62 119.7 . . ? C64 C63 C62 120.3(5) . . ? C64 C63 H63 119.9 . . ? C62 C63 H63 119.9 . . ? C63 C64 C65 119.5(5) . . ? C63 C64 H64 120.2 . . ? C65 C64 H64 120.2 . . ? C66 C65 C64 120.2(5) . . ? C66 C65 H65 119.9 . . ? C64 C65 H65 119.9 . . ? C65 C66 C61 120.7(5) . . ? C65 C66 H66 119.7 . . ? C61 C66 H66 119.7 . . ? O12 C67 O13 124.6(4) . . ? O12 C67 C68 118.3(4) . . ? O13 C67 C68 117.0(4) . . ? C71 C68 C70 109.9(4) . . ? C71 C68 C69 108.5(4) . . ? C70 C68 C69 109.8(4) . . ? C71 C68 C67 110.9(4) . . ? C70 C68 C67 111.8(4) . . ? C69 C68 C67 105.8(4) . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? C68 C70 H70A 109.5 . . ? C68 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C68 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C68 C71 H71A 109.5 . . ? C68 C71 H71B 109.5 . . ? H71A C71 H71B 109.5 . . ? C68 C71 H71C 109.5 . . ? H71A C71 H71C 109.5 . . ? H71B C71 H71C 109.5 . . ? O14 C72 O15 119.1(4) . . ? O14 C72 C73 120.2(4) . . ? O15 C72 C73 120.5(4) . . ? O14 C72 Ni4 58.4(2) . . ? O15 C72 Ni4 60.9(2) . . ? C73 C72 Ni4 171.6(3) . . ? C72 C73 C74 110.2(4) . . ? C72 C73 C76 111.5(4) . . ? C74 C73 C76 110.3(4) . . ? C72 C73 C75 104.9(4) . . ? C74 C73 C75 110.5(4) . . ? C76 C73 C75 109.3(4) . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C73 C75 H75A 109.5 . . ? C73 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C73 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C73 C76 H76A 109.5 . . ? C73 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C73 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? O17 C77 O16 125.6(4) . . ? O17 C77 C78 117.9(4) . . ? O16 C77 C78 116.5(4) . . ? C79 C78 C81 109.6(4) . . ? C79 C78 C80 109.8(5) . . ? C81 C78 C80 110.0(5) . . ? C79 C78 C77 111.9(4) . . ? C81 C78 C77 108.7(4) . . ? C80 C78 C77 106.7(4) . . ? C78 C79 H79A 109.5 . . ? C78 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C78 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C78 C80 H80A 109.5 . . ? C78 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C78 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C78 C81 H81A 109.5 . . ? C78 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C78 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? O18 C82 O19 125.3(4) . . ? O18 C82 C83 117.7(4) . . ? O19 C82 C83 117.0(4) . . ? C86 C83 C84 111.1(6) . . ? C86 C83 C85 108.5(6) . . ? C84 C83 C85 109.3(6) . . ? C86 C83 C82 111.9(4) . . ? C84 C83 C82 107.4(5) . . ? C85 C83 C82 108.6(4) . . ? C83 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C83 C85 H85A 109.5 . . ? C83 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C83 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C83 C86 H86A 109.5 . . ? C83 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C83 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? O21 C87 O20 119.4(4) . . ? O21 C87 C88 121.1(4) . . ? O20 C87 C88 119.4(4) . . ? O21 C87 Ni5 58.7(2) . . ? O20 C87 Ni5 61.1(2) . . ? C88 C87 Ni5 169.9(3) . . ? C89 C88 C87 110.8(4) . . ? C89 C88 C90 110.4(4) . . ? C87 C88 C90 105.4(4) . . ? C89 C88 C91 110.1(5) . . ? C87 C88 C91 109.9(4) . . ? C90 C88 C91 110.1(5) . . ? C88 C89 H89A 109.5 . . ? C88 C89 H89B 109.5 . . ? H89A C89 H89B 109.5 . . ? C88 C89 H89C 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C88 C90 H90A 109.5 . . ? C88 C90 H90B 109.5 . . ? H90A C90 H90B 109.5 . . ? C88 C90 H90C 109.5 . . ? H90A C90 H90C 109.5 . . ? H90B C90 H90C 109.5 . . ? C88 C91 H91A 109.5 . . ? C88 C91 H91B 109.5 . . ? H91A C91 H91B 109.5 . . ? C88 C91 H91C 109.5 . . ? H91A C91 H91C 109.5 . . ? H91B C91 H91C 109.5 . . ? O23 C92 O22 123.6(4) . . ? O23 C92 C93 118.1(4) . . ? O22 C92 C93 118.1(4) . . ? C94 C93 C96 109.8(4) . . ? C94 C93 C92 112.0(4) . . ? C96 C93 C92 105.2(4) . . ? C94 C93 C95 108.4(4) . . ? C96 C93 C95 110.0(4) . . ? C92 C93 C95 111.5(4) . . ? C93 C94 H94A 109.5 . . ? C93 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C93 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C93 C95 H95A 109.5 . . ? C93 C95 H95B 109.5 . . ? H95A C95 H95B 109.5 . . ? C93 C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C93 C96 H96A 109.5 . . ? C93 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C93 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? N14 C97 O24 120.1(4) . . ? N14 C97 C98 111.2(4) . . ? O24 C97 C98 128.7(4) . . ? C99 C98 C97 105.3(4) . . ? C99 C98 H98 127.3 . . ? C97 C98 H98 127.3 . . ? N15 C99 C98 106.4(4) . . ? N15 C99 C100 121.5(4) . . ? C98 C99 C100 132.1(5) . . ? C105 C100 C101 119.0(5) . . ? C105 C100 C99 120.1(5) . . ? C101 C100 C99 120.9(5) . . ? C102 C101 C100 120.1(7) . . ? C102 C101 H101 119.9 . . ? C100 C101 H101 119.9 . . ? C101 C102 C103 120.5(7) . . ? C101 C102 H102 119.8 . . ? C103 C102 H102 119.7 . . ? C104 C103 C102 119.7(6) . . ? C104 C103 H103 120.1 . . ? C102 C103 H103 120.1 . . ? C103 C104 C105 120.4(7) . . ? C103 C104 H104 119.8 . . ? C105 C104 H104 119.8 . . ? C100 C105 C104 120.2(7) . . ? C100 C105 H105 119.9 . . ? C104 C105 H105 119.9 . . ? O25 C106 N16 119.8(4) . . ? O25 C106 C107 129.5(4) . . ? N16 C106 C107 110.6(4) . . ? C108 C107 C106 105.0(4) . . ? C108 C107 H107 127.5 . . ? C106 C107 H107 127.5 . . ? N17 C108 C107 106.6(4) . . ? N17 C108 C109 122.3(4) . . ? C107 C108 C109 131.0(4) . . ? C110 C109 C114 118.3(4) . . ? C110 C109 C108 121.0(4) . . ? C114 C109 C108 120.6(4) . . ? C111 C110 C109 121.4(5) . . ? C111 C110 H110 119.3 . . ? C109 C110 H110 119.3 . . ? C110 C111 C112 119.7(5) . . ? C110 C111 H111 120.2 . . ? C112 C111 H111 120.2 . . ? C113 C112 C111 119.9(5) . . ? C113 C112 H112 120.1 . . ? C111 C112 H112 120.1 . . ? C112 C113 C114 120.4(5) . . ? C112 C113 H113 119.8 . . ? C114 C113 H113 119.8 . . ? C113 C114 C109 120.4(5) . . ? C113 C114 H114 119.8 . . ? C109 C114 H114 119.8 . . ? O26 C115 N18 122.5(4) . . ? O26 C115 C116 128.0(4) . . ? N18 C115 C116 109.5(4) . . ? C117 C116 C115 106.6(4) . . ? C117 C116 H116 126.7 . . ? C115 C116 H116 126.7 . . ? N19 C117 C116 106.8(4) . . ? N19 C117 C118 120.9(5) . . ? C116 C117 C118 132.3(5) . . ? C19A C118 C123 95.1(11) . . ? C19A C118 C117 130.3(11) . . ? C123 C118 C117 120.9(7) . . ? C19A C118 C19B 39.8(10) . . ? C123 C118 C19B 119.0(8) . . ? C117 C118 C19B 120.0(7) . . ? C118 C19A C20A 130.4(18) . . ? C118 C19A C123 48.5(8) . . ? C20A C19A C123 91.6(13) . . ? C118 C19A H19A 114.8 . . ? C20A C19A H19A 114.8 . . ? C123 C19A H19A 139.0 . . ? C21A C20A C19A 120(2) . . ? C21A C20A H20A 120.0 . . ? C19A C20A H20A 120.0 . . ? C20A C21A C22A 114(2) . . ? C20A C21A H21A 122.9 . . ? C22A C21A H21A 122.9 . . ? C123 C22A C21A 100.7(17) . . ? C123 C22A H22B 129.7 . . ? C21A C22A H22B 129.7 . . ? C20B C19B C118 126.9(12) . . ? C20B C19B H19B 116.5 . . ? C118 C19B H19B 116.5 . . ? C21B C20B C19B 113.0(15) . . ? C21B C20B H20B 123.5 . . ? C19B C20B H20B 123.5 . . ? C20B C21B C22B 125.9(16) . . ? C20B C21B H21B 117.0 . . ? C22B C21B H21B 117.0 . . ? C21B C22B C123 123.1(14) . . ? C21B C22B H22B 118.5 . . ? C123 C22B H22B 118.5 . . ? C22A C123 C118 141.3(13) . . ? C22A C123 C22B 32.2(9) . . ? C118 C123 C22B 111.2(10) . . ? C22A C123 C19A 107.1(12) . . ? C118 C123 C19A 36.4(6) . . ? C22B C123 C19A 82.5(10) . . ? C22A C123 H123 109.3 . . ? C118 C123 H123 109.3 . . ? C22B C123 H123 137.0 . . ? C19A C123 H123 140.5 . . ? N20 C124 O28 119.8(4) . . ? N20 C124 C125 110.7(4) . . ? O28 C124 C125 129.5(4) . . ? C126 C125 C124 105.6(4) . . ? C126 C125 H125 127.2 . . ? C124 C125 H125 127.2 . . ? N21 C126 C125 106.5(4) . . ? N21 C126 C127 122.2(4) . . ? C125 C126 C127 131.3(4) . . ? C132 C127 C128 118.7(4) . . ? C132 C127 C126 121.4(4) . . ? C128 C127 C126 119.9(4) . . ? C129 C128 C127 120.5(5) . . ? C129 C128 H128 119.7 . . ? C127 C128 H128 119.8 . . ? C130 C129 C128 120.3(5) . . ? C130 C129 H129 119.9 . . ? C128 C129 H129 119.9 . . ? C131 C130 C129 119.4(5) . . ? C131 C130 H130 120.3 . . ? C129 C130 H130 120.3 . . ? C130 C131 C132 121.1(5) . . ? C130 C131 H131 119.4 . . ? C132 C131 H131 119.4 . . ? C127 C132 C131 120.0(5) . . ? C127 C132 H132 120.0 . . ? C131 C132 H132 120.0 . . ? O30 C133 O29 127.3(4) . . ? O30 C133 C134 116.0(4) . . ? O29 C133 C134 116.7(4) . . ? C137 C134 C135 110.8(6) . . ? C137 C134 C133 111.6(5) . . ? C135 C134 C133 108.9(4) . . ? C137 C134 C136 111.1(5) . . ? C135 C134 C136 108.3(5) . . ? C133 C134 C136 106.1(4) . . ? C134 C135 H13D 109.5 . . ? C134 C135 H13E 109.5 . . ? H13D C135 H13E 109.5 . . ? C134 C135 H13F 109.5 . . ? H13D C135 H13F 109.5 . . ? H13E C135 H13F 109.5 . . ? C134 C136 H13G 109.5 . . ? C134 C136 H13H 109.5 . . ? H13G C136 H13H 109.5 . . ? C134 C136 H13I 109.5 . . ? H13G C136 H13I 109.5 . . ? H13H C136 H13I 109.5 . . ? C134 C137 H13J 109.5 . . ? C134 C137 H13K 109.5 . . ? H13J C137 H13K 109.5 . . ? C134 C137 H13L 109.5 . . ? H13J C137 H13L 109.5 . . ? H13K C137 H13L 109.5 . . ? O31 C138 O32 125.0(4) . . ? O31 C138 C139 116.6(4) . . ? O32 C138 C139 118.3(5) . . ? C141 C139 C42B 134.5(9) . . ? C141 C139 C142 110.4(11) . . ? C42B C139 C142 53.5(8) . . ? C141 C139 C138 110.6(8) . . ? C42B C139 C138 114.9(6) . . ? C142 C139 C138 109.2(7) . . ? C141 C139 C140 111.3(12) . . ? C42B C139 C140 59.1(9) . . ? C142 C139 C140 112.4(11) . . ? C138 C139 C140 102.8(8) . . ? C141 C139 C40B 54.4(9) . . ? C42B C139 C40B 108.6(8) . . ? C142 C139 C40B 141.4(8) . . ? C138 C139 C40B 109.3(5) . . ? C140 C139 C40B 58.4(9) . . ? C141 C139 C41B 54.6(9) . . ? C42B C139 C41B 110.1(8) . . ? C142 C139 C41B 60.8(9) . . ? C138 C139 C41B 106.1(6) . . ? C140 C139 C41B 150.9(9) . . ? C40B C139 C41B 107.6(8) . . ? C139 C140 H14D 109.5 . . ? C139 C140 H14E 109.5 . . ? H14D C140 H14E 109.5 . . ? C139 C140 H14F 109.5 . . ? H14D C140 H14F 109.5 . . ? H14E C140 H14F 109.5 . . ? C139 C141 H14G 109.5 . . ? C139 C141 H14H 109.5 . . ? H14G C141 H14H 109.5 . . ? C139 C141 H14I 109.5 . . ? H14G C141 H14I 109.5 . . ? H14H C141 H14I 109.5 . . ? C139 C142 H14J 109.5 . . ? C139 C142 H14K 109.5 . . ? H14J C142 H14K 109.5 . . ? C139 C142 H14L 109.5 . . ? H14J C142 H14L 109.5 . . ? H14K C142 H14L 109.5 . . ? C139 C40B H40A 109.5 . . ? C139 C40B H40B 109.5 . . ? H40A C40B H40B 109.5 . . ? C139 C40B H40C 109.5 . . ? H40A C40B H40C 109.5 . . ? H40B C40B H40C 109.5 . . ? C139 C41B H41A 109.5 . . ? C139 C41B H41B 109.5 . . ? H41A C41B H41B 109.5 . . ? C139 C41B H41C 109.5 . . ? H41A C41B H41C 109.5 . . ? H41B C41B H41C 109.5 . . ? C139 C42B H42A 109.5 . . ? C139 C42B H42B 109.5 . . ? H42A C42B H42B 109.5 . . ? C139 C42B H42C 109.5 . . ? H42A C42B H42C 109.5 . . ? H42B C42B H42C 109.5 . . ? C143 O33 Ni7 130.8(3) . . ? C143 O34 H34 109.5 . . ? O33 C143 O34 122.7(4) . . ? O33 C143 C144 124.1(5) . . ? O34 C143 C144 113.2(4) . . ? C145 C144 C143 110.7(5) . . ? C145 C144 C147 114.8(6) . . ? C143 C144 C147 108.7(5) . . ? C145 C144 C146 106.3(7) . . ? C143 C144 C146 107.3(6) . . ? C147 C144 C146 108.8(6) . . ? C144 C145 H14M 109.5 . . ? C144 C145 H14N 109.5 . . ? H14M C145 H14N 109.5 . . ? C144 C145 H14O 109.5 . . ? H14M C145 H14O 109.5 . . ? H14N C145 H14O 109.5 . . ? C144 C146 H14P 109.5 . . ? C144 C146 H14Q 109.5 . . ? H14P C146 H14Q 109.5 . . ? C144 C146 H14R 109.5 . . ? H14P C146 H14R 109.5 . . ? H14Q C146 H14R 109.5 . . ? C144 C147 H14S 109.5 . . ? C144 C147 H14T 109.5 . . ? H14S C147 H14T 109.5 . . ? C144 C147 H14U 109.5 . . ? H14S C147 H14U 109.5 . . ? H14T C147 H14U 109.5 . . ? C148 O35 Ni7 132.9(6) . . ? C148 O36 H36 109.5 . . ? O35 C148 O36 117.7(8) . . ? O35 C148 C149 132.7(9) . . ? O36 C148 C149 109.6(8) . . ? C148 C149 C150 111.1(8) . . ? C148 C149 C152 111.5(9) . . ? C150 C149 C152 112.3(8) . . ? C148 C149 C151 102.2(9) . . ? C150 C149 C151 108.5(8) . . ? C152 C149 C151 110.7(8) . . ? C149 C150 H15A 109.5 . . ? C149 C150 H15B 109.5 . . ? H15A C150 H15B 109.5 . . ? C149 C150 H15C 109.5 . . ? H15A C150 H15C 109.5 . . ? H15B C150 H15C 109.5 . . ? C149 C151 H15D 109.5 . . ? C149 C151 H15E 109.5 . . ? H15D C151 H15E 109.5 . . ? C149 C151 H15F 109.5 . . ? H15D C151 H15F 109.5 . . ? H15E C151 H15F 109.5 . . ? C149 C152 H15G 109.5 . . ? C149 C152 H15H 109.5 . . ? H15G C152 H15H 109.5 . . ? C149 C152 H15I 109.5 . . ? H15G C152 H15I 109.5 . . ? H15H C152 H15I 109.5 . . ? N22 C153 O37 121.1(5) . . ? N22 C153 C154 112.2(5) . . ? O37 C153 C154 126.7(5) . . ? C155 C154 C153 104.8(5) . . ? C155 C154 H154 127.6 . . ? C153 C154 H154 127.6 . . ? N23 C155 C154 106.6(5) . . ? N23 C155 C156 123.4(5) . . ? C154 C155 C156 130.0(5) . . ? C161 C156 C157 118.3(5) . . ? C161 C156 C155 122.7(5) . . ? C157 C156 C155 119.0(5) . . ? C158 C157 C156 120.2(5) . . ? C158 C157 H157 119.9 . . ? C156 C157 H157 119.9 . . ? C159 C158 C157 121.0(5) . . ? C159 C158 H158 119.5 . . ? C157 C158 H158 119.5 . . ? C158 C159 C160 118.9(6) . . ? C158 C159 H159 120.6 . . ? C160 C159 H159 120.6 . . ? C161 C160 C159 121.1(6) . . ? C161 C160 H160 119.5 . . ? C159 C160 H160 119.5 . . ? C160 C161 C156 120.6(5) . . ? C160 C161 H161 119.7 . . ? C156 C161 H161 119.7 . . ? N1S C1S C2S 178.0(7) . . ? C1S C2S H2S1 109.5 . . ? C1S C2S H2S2 109.5 . . ? H2S1 C2S H2S2 109.5 . . ? C1S C2S H2S3 109.5 . . ? H2S1 C2S H2S3 109.5 . . ? H2S2 C2S H2S3 109.5 . . ? N2S C3S C4S 177.5(15) . . ? N3S C5S C6S 177(2) . . ? N4S C7S C8S 166(2) . . ? N5S C9S C10S 173(2) . . ? N6S C11S C12S 156(2) . . ? C14S C13S N7S 167(2) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O18 Sr1 Ni4 N10 149.6(2) . . . . ? O17 Sr1 Ni4 N10 82.2(2) . . . . ? O20 Sr1 Ni4 N10 46.2(2) . . . . ? O15 Sr1 Ni4 N10 178.9(2) . . . . ? O13 Sr1 Ni4 N10 -12.5(2) . . . . ? O22 Sr1 Ni4 N10 -109.8(2) . . . . ? O11 Sr1 Ni4 N10 -94.4(2) . . . . ? O24 Sr1 Ni4 N10 -36.5(2) . . . . ? Ni5 Sr1 Ni4 N10 -53.5(3) . . . . ? O18 Sr1 Ni4 O16 67.20(13) . . . . ? O17 Sr1 Ni4 O16 -0.20(12) . . . . ? O20 Sr1 Ni4 O16 -36.16(14) . . . . ? O15 Sr1 Ni4 O16 96.53(14) . . . . ? O13 Sr1 Ni4 O16 -94.85(14) . . . . ? O22 Sr1 Ni4 O16 167.84(13) . . . . ? O11 Sr1 Ni4 O16 -176.80(11) . . . . ? O24 Sr1 Ni4 O16 -118.86(11) . . . . ? Ni5 Sr1 Ni4 O16 -135.9(2) . . . . ? O18 Sr1 Ni4 O13 162.05(14) . . . . ? O17 Sr1 Ni4 O13 94.65(13) . . . . ? O20 Sr1 Ni4 O13 58.70(15) . . . . ? O15 Sr1 Ni4 O13 -168.62(15) . . . . ? O22 Sr1 Ni4 O13 -97.31(15) . . . . ? O11 Sr1 Ni4 O13 -81.95(12) . . . . ? O24 Sr1 Ni4 O13 -24.01(12) . . . . ? Ni5 Sr1 Ni4 O13 -41.1(2) . . . . ? O18 Sr1 Ni4 O9 -112.04(12) . . . . ? O17 Sr1 Ni4 O9 -179.44(11) . . . . ? O20 Sr1 Ni4 O9 144.61(13) . . . . ? O15 Sr1 Ni4 O9 -82.71(13) . . . . ? O13 Sr1 Ni4 O9 85.91(13) . . . . ? O22 Sr1 Ni4 O9 -11.39(13) . . . . ? O11 Sr1 Ni4 O9 3.96(10) . . . . ? O24 Sr1 Ni4 O9 61.90(10) . . . . ? Ni5 Sr1 Ni4 O9 44.9(2) . . . . ? O18 Sr1 Ni4 O14 -19.93(12) . . . . ? O17 Sr1 Ni4 O14 -87.33(12) . . . . ? O20 Sr1 Ni4 O14 -123.28(14) . . . . ? O15 Sr1 Ni4 O14 9.41(14) . . . . ? O13 Sr1 Ni4 O14 178.02(14) . . . . ? O22 Sr1 Ni4 O14 80.72(13) . . . . ? O11 Sr1 Ni4 O14 96.07(11) . . . . ? O24 Sr1 Ni4 O14 154.01(11) . . . . ? Ni5 Sr1 Ni4 O14 136.96(19) . . . . ? O18 Sr1 Ni4 O15 -29.33(14) . . . . ? O17 Sr1 Ni4 O15 -96.73(14) . . . . ? O20 Sr1 Ni4 O15 -132.69(15) . . . . ? O13 Sr1 Ni4 O15 168.62(15) . . . . ? O22 Sr1 Ni4 O15 71.31(15) . . . . ? O11 Sr1 Ni4 O15 86.67(12) . . . . ? O24 Sr1 Ni4 O15 144.61(12) . . . . ? Ni5 Sr1 Ni4 O15 127.6(2) . . . . ? O18 Sr1 Ni4 C72 -22.37(13) . . . . ? O17 Sr1 Ni4 C72 -89.77(13) . . . . ? O20 Sr1 Ni4 C72 -125.73(15) . . . . ? O15 Sr1 Ni4 C72 6.96(15) . . . . ? O13 Sr1 Ni4 C72 175.58(15) . . . . ? O22 Sr1 Ni4 C72 78.27(14) . . . . ? O11 Sr1 Ni4 C72 93.63(12) . . . . ? O24 Sr1 Ni4 C72 151.57(12) . . . . ? Ni5 Sr1 Ni4 C72 134.5(2) . . . . ? O18 Sr1 Ni5 N18 82.0(2) . . . . ? O17 Sr1 Ni5 N18 150.4(2) . . . . ? O20 Sr1 Ni5 N18 176.9(2) . . . . ? O15 Sr1 Ni5 N18 45.2(2) . . . . ? O13 Sr1 Ni5 N18 -112.7(2) . . . . ? O22 Sr1 Ni5 N18 -13.5(2) . . . . ? O11 Sr1 Ni5 N18 -36.4(2) . . . . ? O24 Sr1 Ni5 N18 -93.7(2) . . . . ? Ni4 Sr1 Ni5 N18 -76.1(3) . . . . ? O18 Sr1 Ni5 O19 1.72(12) . . . . ? O17 Sr1 Ni5 O19 70.12(13) . . . . ? O20 Sr1 Ni5 O19 96.69(14) . . . . ? O15 Sr1 Ni5 O19 -35.10(15) . . . . ? O13 Sr1 Ni5 O19 167.05(13) . . . . ? O22 Sr1 Ni5 O19 -93.79(14) . . . . ? O11 Sr1 Ni5 O19 -116.67(11) . . . . ? O24 Sr1 Ni5 O19 -173.97(11) . . . . ? Ni4 Sr1 Ni5 O19 -156.3(2) . . . . ? O18 Sr1 Ni5 O22 95.50(13) . . . . ? O17 Sr1 Ni5 O22 163.91(13) . . . . ? O20 Sr1 Ni5 O22 -169.52(15) . . . . ? O15 Sr1 Ni5 O22 58.69(16) . . . . ? O13 Sr1 Ni5 O22 -99.16(14) . . . . ? O11 Sr1 Ni5 O22 -22.88(12) . . . . ? O24 Sr1 Ni5 O22 -80.18(12) . . . . ? Ni4 Sr1 Ni5 O22 -62.6(2) . . . . ? O18 Sr1 Ni5 O21 -83.78(12) . . . . ? O17 Sr1 Ni5 O21 -15.38(13) . . . . ? O20 Sr1 Ni5 O21 11.19(14) . . . . ? O15 Sr1 Ni5 O21 -120.59(15) . . . . ? O13 Sr1 Ni5 O21 81.55(13) . . . . ? O22 Sr1 Ni5 O21 -179.28(14) . . . . ? O11 Sr1 Ni5 O21 157.84(11) . . . . ? O24 Sr1 Ni5 O21 100.54(11) . . . . ? Ni4 Sr1 Ni5 O21 118.2(2) . . . . ? O18 Sr1 Ni5 O25 -178.04(11) . . . . ? O17 Sr1 Ni5 O25 -109.64(12) . . . . ? O20 Sr1 Ni5 O25 -83.07(13) . . . . ? O15 Sr1 Ni5 O25 145.14(14) . . . . ? O13 Sr1 Ni5 O25 -12.71(13) . . . . ? O22 Sr1 Ni5 O25 86.45(13) . . . . ? O11 Sr1 Ni5 O25 63.57(10) . . . . ? O24 Sr1 Ni5 O25 6.27(10) . . . . ? Ni4 Sr1 Ni5 O25 23.9(2) . . . . ? O18 Sr1 Ni5 O20 -94.97(13) . . . . ? O17 Sr1 Ni5 O20 -26.57(14) . . . . ? O15 Sr1 Ni5 O20 -131.78(16) . . . . ? O13 Sr1 Ni5 O20 70.36(14) . . . . ? O22 Sr1 Ni5 O20 169.52(15) . . . . ? O11 Sr1 Ni5 O20 146.65(12) . . . . ? O24 Sr1 Ni5 O20 89.35(12) . . . . ? Ni4 Sr1 Ni5 O20 107.0(2) . . . . ? O18 Sr1 Ni5 C87 -86.24(13) . . . . ? O17 Sr1 Ni5 C87 -17.84(14) . . . . ? O20 Sr1 Ni5 C87 8.73(15) . . . . ? O15 Sr1 Ni5 C87 -123.06(16) . . . . ? O13 Sr1 Ni5 C87 79.09(14) . . . . ? O22 Sr1 Ni5 C87 178.25(15) . . . . ? O11 Sr1 Ni5 C87 155.37(12) . . . . ? O24 Sr1 Ni5 C87 98.07(12) . . . . ? Ni4 Sr1 Ni5 C87 115.7(2) . . . . ? O3 Ni1 O1 Ni2 48.08(15) . . . . ? O5 Ni1 O1 Ni2 -43.76(15) . . . . ? N1 Ni1 O1 Ni2 -170.1(14) . . . . ? O7 Ni1 O1 Ni2 136.34(14) . . . . ? N5 Ni1 O1 Ni2 -135.19(16) . . . . ? O3 Ni1 O1 Ni3 -74.00(19) . . . . ? O5 Ni1 O1 Ni3 -165.85(17) . . . . ? N1 Ni1 O1 Ni3 67.8(15) . . . . ? O7 Ni1 O1 Ni3 14.26(18) . . . . ? N5 Ni1 O1 Ni3 102.73(19) . . . . ? O6 Ni2 O1 Ni1 54.70(15) . . . . ? N6 Ni2 O1 Ni1 -172.0(6) . . . . ? O4 Ni2 O1 Ni1 -33.68(16) . . . . ? O10 Ni2 O1 Ni1 -121.66(15) . . . . ? N8 Ni2 O1 Ni1 141.72(16) . . . . ? O6 Ni2 O1 Ni3 -165.96(12) . . . . ? N6 Ni2 O1 Ni3 -32.7(7) . . . . ? O4 Ni2 O1 Ni3 105.65(12) . . . . ? O10 Ni2 O1 Ni3 17.67(11) . . . . ? N8 Ni2 O1 Ni3 -78.94(13) . . . . ? O10 Ni3 O1 Ni1 110.22(19) . . . . ? N3 Ni3 O1 Ni1 16.0(2) . . . . ? N12 Ni3 O1 Ni1 -78.13(19) . . . . ? O12 Ni3 O1 Ni1 70.3(6) . . . . ? O9 Ni3 O1 Ni1 -162.35(18) . . . . ? O10 Ni3 O1 Ni2 -18.12(11) . . . . ? N3 Ni3 O1 Ni2 -112.31(14) . . . . ? N12 Ni3 O1 Ni2 153.54(13) . . . . ? O12 Ni3 O1 Ni2 -58.0(6) . . . . ? O9 Ni3 O1 Ni2 69.32(12) . . . . ? O1 Ni1 O3 C10 -47.6(4) . . . . ? O5 Ni1 O3 C10 49.4(4) . . . . ? N1 Ni1 O3 C10 135.7(4) . . . . ? O7 Ni1 O3 C10 -138.1(4) . . . . ? N5 Ni1 O3 C10 -152(2) . . . . ? O6 Ni2 O4 C10 -95.8(4) . . . . ? O1 Ni2 O4 C10 -3.1(4) . . . . ? N6 Ni2 O4 C10 169.5(4) . . . . ? O10 Ni2 O4 C10 76.6(4) . . . . ? N8 Ni2 O4 C10 -142.3(10) . . . . ? O1 Ni1 O5 C15 14.2(4) . . . . ? O3 Ni1 O5 C15 -81.0(4) . . . . ? N1 Ni1 O5 C15 -170.1(4) . . . . ? O7 Ni1 O5 C15 -166.6(8) . . . . ? N5 Ni1 O5 C15 100.2(4) . . . . ? O1 Ni2 O6 C15 -49.6(3) . . . . ? N6 Ni2 O6 C15 138.5(3) . . . . ? O4 Ni2 O6 C15 50.6(3) . . . . ? O10 Ni2 O6 C15 -22.5(10) . . . . ? N8 Ni2 O6 C15 -134.5(3) . . . . ? O1 Ni1 O7 C20 -62.4(3) . . . . ? O3 Ni1 O7 C20 32.6(3) . . . . ? O5 Ni1 O7 C20 118.4(9) . . . . ? N1 Ni1 O7 C20 121.9(3) . . . . ? N5 Ni1 O7 C20 -148.2(3) . . . . ? N10 Ni4 O9 C40 -97.4(3) . . . . ? O16 Ni4 O9 C40 96(3) . . . . ? O13 Ni4 O9 C40 163.6(3) . . . . ? O14 Ni4 O9 C40 6.1(3) . . . . ? O15 Ni4 O9 C40 68.0(3) . . . . ? C72 Ni4 O9 C40 36.8(3) . . . . ? Sr1 Ni4 O9 C40 115.1(2) . . . . ? N10 Ni4 O9 Ni3 42.77(16) . . . . ? O16 Ni4 O9 Ni3 -123(3) . . . . ? O13 Ni4 O9 Ni3 -56.19(14) . . . . ? O14 Ni4 O9 Ni3 146.30(14) . . . . ? O15 Ni4 O9 Ni3 -151.79(14) . . . . ? C72 Ni4 O9 Ni3 177.06(15) . . . . ? Sr1 Ni4 O9 Ni3 -104.72(12) . . . . ? O10 Ni3 O9 C40 79.3(3) . . . . ? N3 Ni3 O9 C40 -146(3) . . . . ? N12 Ni3 O9 C40 -92.9(3) . . . . ? O1 Ni3 O9 C40 -0.8(3) . . . . ? O12 Ni3 O9 C40 169.6(3) . . . . ? O10 Ni3 O9 Ni4 -60.33(14) . . . . ? N3 Ni3 O9 Ni4 74(3) . . . . ? N12 Ni3 O9 Ni4 127.40(16) . . . . ? O1 Ni3 O9 Ni4 -140.48(14) . . . . ? O12 Ni3 O9 Ni4 29.97(15) . . . . ? N3 Ni3 O10 C49 -116.4(3) . . . . ? N12 Ni3 O10 C49 105.6(7) . . . . ? O1 Ni3 O10 C49 154.7(3) . . . . ? O12 Ni3 O10 C49 -33.0(3) . . . . ? O9 Ni3 O10 C49 61.5(3) . . . . ? N3 Ni3 O10 Ni2 106.69(14) . . . . ? N12 Ni3 O10 Ni2 -31.2(7) . . . . ? O1 Ni3 O10 Ni2 17.81(11) . . . . ? O12 Ni3 O10 Ni2 -169.85(12) . . . . ? O9 Ni3 O10 Ni2 -75.36(12) . . . . ? O6 Ni2 O10 C49 173.1(7) . . . . ? O1 Ni2 O10 C49 -159.4(3) . . . . ? N6 Ni2 O10 C49 12.0(3) . . . . ? O4 Ni2 O10 C49 100.1(3) . . . . ? N8 Ni2 O10 C49 -75.5(3) . . . . ? O6 Ni2 O10 Ni3 -45.7(9) . . . . ? O1 Ni2 O10 Ni3 -18.16(11) . . . . ? N6 Ni2 O10 Ni3 153.29(14) . . . . ? O4 Ni2 O10 Ni3 -118.62(12) . . . . ? N8 Ni2 O10 Ni3 65.80(14) . . . . ? O18 Sr1 O11 C58 -131.7(4) . . . . ? O17 Sr1 O11 C58 109.9(4) . . . . ? O20 Sr1 O11 C58 -32.7(5) . . . . ? O15 Sr1 O11 C58 155.0(5) . . . . ? O13 Sr1 O11 C58 74.8(4) . . . . ? O22 Sr1 O11 C58 -76.0(4) . . . . ? O24 Sr1 O11 C58 -3.8(4) . . . . ? Ni5 Sr1 O11 C58 -61.9(5) . . . . ? Ni4 Sr1 O11 C58 114.2(5) . . . . ? O10 Ni3 O12 C67 95.1(4) . . . . ? N3 Ni3 O12 C67 -170.9(4) . . . . ? N12 Ni3 O12 C67 -77.5(4) . . . . ? O1 Ni3 O12 C67 134.3(5) . . . . ? O9 Ni3 O12 C67 7.1(4) . . . . ? N10 Ni4 O13 C67 -16.2(3) . . . . ? O16 Ni4 O13 C67 -104.8(3) . . . . ? O9 Ni4 O13 C67 77.4(3) . . . . ? O14 Ni4 O13 C67 165.7(3) . . . . ? O15 Ni4 O13 C67 162.2(3) . . . . ? C72 Ni4 O13 C67 165.2(3) . . . . ? Sr1 Ni4 O13 C67 170.6(3) . . . . ? N10 Ni4 O13 Sr1 173.19(11) . . . . ? O16 Ni4 O13 Sr1 84.54(11) . . . . ? O9 Ni4 O13 Sr1 -93.26(10) . . . . ? O14 Ni4 O13 Sr1 -4.9(3) . . . . ? O15 Ni4 O13 Sr1 -8.38(11) . . . . ? C72 Ni4 O13 Sr1 -5.40(18) . . . . ? O18 Sr1 O13 C67 157.6(4) . . . . ? O17 Sr1 O13 C67 124.3(5) . . . . ? O20 Sr1 O13 C67 50.0(5) . . . . ? O15 Sr1 O13 C67 -158.0(5) . . . . ? O22 Sr1 O13 C67 -43.2(5) . . . . ? O11 Sr1 O13 C67 -81.6(5) . . . . ? O24 Sr1 O13 C67 -9.6(5) . . . . ? Ni5 Sr1 O13 C67 9.0(5) . . . . ? Ni4 Sr1 O13 C67 -165.3(5) . . . . ? O18 Sr1 O13 Ni4 -37.0(3) . . . . ? O17 Sr1 O13 Ni4 -70.34(11) . . . . ? O20 Sr1 O13 Ni4 -144.71(10) . . . . ? O15 Sr1 O13 Ni4 7.32(10) . . . . ? O22 Sr1 O13 Ni4 122.10(11) . . . . ? O11 Sr1 O13 Ni4 83.69(11) . . . . ? O24 Sr1 O13 Ni4 155.72(12) . . . . ? Ni5 Sr1 O13 Ni4 174.28(3) . . . . ? N10 Ni4 O14 C72 -178.9(2) . . . . ? O16 Ni4 O14 C72 -90.9(3) . . . . ? O13 Ni4 O14 C72 -0.8(4) . . . . ? O9 Ni4 O14 C72 86.7(2) . . . . ? O15 Ni4 O14 C72 3.1(2) . . . . ? Sr1 Ni4 O14 C72 -4.7(3) . . . . ? N10 Ni4 O15 C72 -10.8(6) . . . . ? O16 Ni4 O15 C72 83.5(2) . . . . ? O13 Ni4 O15 C72 175.4(2) . . . . ? O9 Ni4 O15 C72 -97.6(2) . . . . ? O14 Ni4 O15 C72 -3.1(2) . . . . ? Sr1 Ni4 O15 C72 166.9(3) . . . . ? N10 Ni4 O15 Sr1 -177.7(5) . . . . ? O16 Ni4 O15 Sr1 -83.37(11) . . . . ? O13 Ni4 O15 Sr1 8.55(11) . . . . ? O9 Ni4 O15 Sr1 95.50(11) . . . . ? O14 Ni4 O15 Sr1 -169.94(15) . . . . ? C72 Ni4 O15 Sr1 -166.9(3) . . . . ? O18 Sr1 O15 C72 57.9(12) . . . . ? O17 Sr1 O15 C72 -28.7(12) . . . . ? O20 Sr1 O15 C72 14.7(13) . . . . ? O13 Sr1 O15 C72 -104.1(12) . . . . ? O22 Sr1 O15 C72 126.3(12) . . . . ? O11 Sr1 O15 C72 -176.5(12) . . . . ? O24 Sr1 O15 C72 -148.6(12) . . . . ? Ni5 Sr1 O15 C72 90.8(12) . . . . ? Ni4 Sr1 O15 C72 -97.0(12) . . . . ? O18 Sr1 O15 Ni4 155.00(11) . . . . ? O17 Sr1 O15 Ni4 68.32(11) . . . . ? O20 Sr1 O15 Ni4 111.73(18) . . . . ? O13 Sr1 O15 Ni4 -7.03(9) . . . . ? O22 Sr1 O15 Ni4 -136.68(10) . . . . ? O11 Sr1 O15 Ni4 -79.49(10) . . . . ? O24 Sr1 O15 Ni4 -51.51(16) . . . . ? Ni5 Sr1 O15 Ni4 -172.11(3) . . . . ? N10 Ni4 O16 C77 -148.3(4) . . . . ? O13 Ni4 O16 C77 -49.3(4) . . . . ? O9 Ni4 O16 C77 18(3) . . . . ? O14 Ni4 O16 C77 108.2(4) . . . . ? O15 Ni4 O16 C77 46.2(4) . . . . ? C72 Ni4 O16 C77 77.4(4) . . . . ? Sr1 Ni4 O16 C77 -0.8(3) . . . . ? O18 Sr1 O17 C77 -125.5(4) . . . . ? O20 Sr1 O17 C77 160.8(4) . . . . ? O15 Sr1 O17 C77 -38.4(4) . . . . ? O13 Sr1 O17 C77 40.5(4) . . . . ? O22 Sr1 O17 C77 -160.9(4) . . . . ? O11 Sr1 O17 C77 6.1(5) . . . . ? O24 Sr1 O17 C77 94.7(4) . . . . ? Ni5 Sr1 O17 C77 177.1(4) . . . . ? Ni4 Sr1 O17 C77 1.7(4) . . . . ? O17 Sr1 O18 C82 -126.3(5) . . . . ? O20 Sr1 O18 C82 -40.4(4) . . . . ? O15 Sr1 O18 C82 159.5(5) . . . . ? O13 Sr1 O18 C82 -157.9(4) . . . . ? O22 Sr1 O18 C82 38.2(4) . . . . ? O11 Sr1 O18 C82 93.4(5) . . . . ? O24 Sr1 O18 C82 5.3(5) . . . . ? Ni5 Sr1 O18 C82 -0.2(4) . . . . ? Ni4 Sr1 O18 C82 177.3(4) . . . . ? N18 Ni5 O19 C82 -153.6(4) . . . . ? O22 Ni5 O19 C82 -53.3(4) . . . . ? O21 Ni5 O19 C82 104.8(4) . . . . ? O25 Ni5 O19 C82 4(5) . . . . ? O20 Ni5 O19 C82 42.6(4) . . . . ? C87 Ni5 O19 C82 73.8(4) . . . . ? Sr1 Ni5 O19 C82 -4.4(4) . . . . ? N18 Ni5 O20 C87 -10.8(6) . . . . ? O19 Ni5 O20 C87 80.9(3) . . . . ? O22 Ni5 O20 C87 171.5(2) . . . . ? O21 Ni5 O20 C87 -4.5(2) . . . . ? O25 Ni5 O20 C87 -100.1(2) . . . . ? Sr1 Ni5 O20 C87 163.5(3) . . . . ? N18 Ni5 O20 Sr1 -174.3(4) . . . . ? O19 Ni5 O20 Sr1 -82.59(11) . . . . ? O22 Ni5 O20 Sr1 7.92(11) . . . . ? O21 Ni5 O20 Sr1 -168.04(15) . . . . ? O25 Ni5 O20 Sr1 96.38(11) . . . . ? C87 Ni5 O20 Sr1 -163.5(3) . . . . ? O18 Sr1 O20 C87 -24.5(10) . . . . ? O17 Sr1 O20 C87 62.6(10) . . . . ? O15 Sr1 O20 C87 21.0(11) . . . . ? O13 Sr1 O20 C87 129.5(10) . . . . ? O22 Sr1 O20 C87 -101.0(10) . . . . ? O11 Sr1 O20 C87 -143.6(10) . . . . ? O24 Sr1 O20 C87 -171.4(10) . . . . ? Ni5 Sr1 O20 C87 -94.5(10) . . . . ? Ni4 Sr1 O20 C87 94.6(10) . . . . ? O18 Sr1 O20 Ni5 70.04(11) . . . . ? O17 Sr1 O20 Ni5 157.11(12) . . . . ? O15 Sr1 O20 Ni5 115.56(18) . . . . ? O13 Sr1 O20 Ni5 -135.93(10) . . . . ? O22 Sr1 O20 Ni5 -6.46(9) . . . . ? O11 Sr1 O20 Ni5 -49.08(16) . . . . ? O24 Sr1 O20 Ni5 -76.83(10) . . . . ? Ni4 Sr1 O20 Ni5 -170.88(3) . . . . ? N18 Ni5 O21 C87 -177.2(3) . . . . ? O19 Ni5 O21 C87 -89.5(3) . . . . ? O22 Ni5 O21 C87 -6.1(5) . . . . ? O25 Ni5 O21 C87 88.9(3) . . . . ? O20 Ni5 O21 C87 4.6(2) . . . . ? Sr1 Ni5 O21 C87 -4.7(3) . . . . ? N18 Ni5 O22 C92 -14.4(3) . . . . ? O19 Ni5 O22 C92 -102.7(3) . . . . ? O21 Ni5 O22 C92 174.5(3) . . . . ? O25 Ni5 O22 C92 78.7(3) . . . . ? O20 Ni5 O22 C92 165.0(3) . . . . ? C87 Ni5 O22 C92 170.6(3) . . . . ? Sr1 Ni5 O22 C92 172.7(3) . . . . ? N18 Ni5 O22 Sr1 172.90(12) . . . . ? O19 Ni5 O22 Sr1 84.57(11) . . . . ? O21 Ni5 O22 Sr1 1.8(4) . . . . ? O25 Ni5 O22 Sr1 -94.05(10) . . . . ? O20 Ni5 O22 Sr1 -7.73(11) . . . . ? C87 Ni5 O22 Sr1 -2.14(18) . . . . ? O18 Sr1 O22 C92 121.7(5) . . . . ? O17 Sr1 O22 C92 158.8(4) . . . . ? O20 Sr1 O22 C92 -161.4(5) . . . . ? O15 Sr1 O22 C92 46.0(5) . . . . ? O13 Sr1 O22 C92 -48.9(5) . . . . ? O11 Sr1 O22 C92 -11.3(5) . . . . ? O24 Sr1 O22 C92 -83.7(5) . . . . ? Ni5 Sr1 O22 C92 -168.2(5) . . . . ? Ni4 Sr1 O22 C92 3.8(5) . . . . ? O18 Sr1 O22 Ni5 -70.16(11) . . . . ? O17 Sr1 O22 Ni5 -33.0(3) . . . . ? O20 Sr1 O22 Ni5 6.73(10) . . . . ? O15 Sr1 O22 Ni5 -145.86(10) . . . . ? O13 Sr1 O22 Ni5 119.27(11) . . . . ? O11 Sr1 O22 Ni5 156.86(12) . . . . ? O24 Sr1 O22 Ni5 84.42(11) . . . . ? Ni4 Sr1 O22 Ni5 171.99(3) . . . . ? O26 Ni6 O23 C92 98.1(4) . . . . ? N14 Ni6 O23 C92 -76.0(4) . . . . ? O27 Ni6 O23 C92 145.6(5) . . . . ? N20 Ni6 O23 C92 -170.3(4) . . . . ? O25 Ni6 O23 C92 9.1(4) . . . . ? O18 Sr1 O24 C97 107.9(5) . . . . ? O17 Sr1 O24 C97 -133.9(5) . . . . ? O20 Sr1 O24 C97 153.8(5) . . . . ? O15 Sr1 O24 C97 -34.5(5) . . . . ? O13 Sr1 O24 C97 -79.7(5) . . . . ? O22 Sr1 O24 C97 73.7(5) . . . . ? O11 Sr1 O24 C97 -5.5(5) . . . . ? Ni5 Sr1 O24 C97 113.3(5) . . . . ? Ni4 Sr1 O24 C97 -64.9(5) . . . . ? N18 Ni5 O25 C106 -94.3(3) . . . . ? O19 Ni5 O25 C106 108(4) . . . . ? O22 Ni5 O25 C106 165.3(3) . . . . ? O21 Ni5 O25 C106 7.4(3) . . . . ? O20 Ni5 O25 C106 69.4(3) . . . . ? C87 Ni5 O25 C106 38.4(3) . . . . ? Sr1 Ni5 O25 C106 116.5(3) . . . . ? N18 Ni5 O25 Ni6 43.96(16) . . . . ? O19 Ni5 O25 Ni6 -114(4) . . . . ? O22 Ni5 O25 Ni6 -56.38(14) . . . . ? O21 Ni5 O25 Ni6 145.68(14) . . . . ? O20 Ni5 O25 Ni6 -152.29(14) . . . . ? C87 Ni5 O25 Ni6 176.65(15) . . . . ? Sr1 Ni5 O25 Ni6 -105.22(11) . . . . ? O26 Ni6 O25 C106 73.9(3) . . . . ? N14 Ni6 O25 C106 -98.4(3) . . . . ? O27 Ni6 O25 C106 -7.7(3) . . . . ? N20 Ni6 O25 C106 175(2) . . . . ? O23 Ni6 O25 C106 164.5(3) . . . . ? O26 Ni6 O25 Ni5 -61.62(14) . . . . ? N14 Ni6 O25 Ni5 126.08(15) . . . . ? O27 Ni6 O25 Ni5 -143.22(14) . . . . ? N20 Ni6 O25 Ni5 39(3) . . . . ? O23 Ni6 O25 Ni5 28.92(14) . . . . ? N14 Ni6 O26 C115 110.0(8) . . . . ? O27 Ni6 O26 C115 153.9(3) . . . . ? N20 Ni6 O26 C115 -117.0(3) . . . . ? O23 Ni6 O26 C115 -34.6(3) . . . . ? O25 Ni6 O26 C115 60.2(3) . . . . ? N14 Ni6 O26 Ni8 -25.7(8) . . . . ? O27 Ni6 O26 Ni8 18.15(11) . . . . ? N20 Ni6 O26 Ni8 107.23(13) . . . . ? O23 Ni6 O26 Ni8 -170.35(12) . . . . ? O25 Ni6 O26 Ni8 -75.57(12) . . . . ? O30 Ni8 O26 C115 170.0(10) . . . . ? O32 Ni8 O26 C115 100.1(3) . . . . ? O27 Ni8 O26 C115 -158.4(3) . . . . ? N16 Ni8 O26 C115 -73.9(3) . . . . ? N22 Ni8 O26 C115 12.3(3) . . . . ? O30 Ni8 O26 Ni6 -49.8(11) . . . . ? O32 Ni8 O26 Ni6 -119.73(13) . . . . ? O27 Ni8 O26 Ni6 -18.22(12) . . . . ? N16 Ni8 O26 Ni6 66.22(14) . . . . ? N22 Ni8 O26 Ni6 152.46(14) . . . . ? O31 Ni7 O27 Ni8 44.70(16) . . . . ? O29 Ni7 O27 Ni8 -50.91(17) . . . . ? O33 Ni7 O27 Ni8 -77(3) . . . . ? O28 Ni7 O27 Ni8 132.58(15) . . . . ? O35 Ni7 O27 Ni8 -140.56(16) . . . . ? O31 Ni7 O27 Ni6 -74.1(2) . . . . ? O29 Ni7 O27 Ni6 -169.7(2) . . . . ? O33 Ni7 O27 Ni6 164(3) . . . . ? O28 Ni7 O27 Ni6 13.8(2) . . . . ? O35 Ni7 O27 Ni6 100.7(2) . . . . ? O30 Ni8 O27 Ni7 56.68(16) . . . . ? O32 Ni8 O27 Ni7 -30.69(17) . . . . ? N16 Ni8 O27 Ni7 144.29(17) . . . . ? N22 Ni8 O27 Ni7 -174.7(7) . . . . ? O26 Ni8 O27 Ni7 -119.66(16) . . . . ? O30 Ni8 O27 Ni6 -165.95(13) . . . . ? O32 Ni8 O27 Ni6 106.69(13) . . . . ? N16 Ni8 O27 Ni6 -78.33(13) . . . . ? N22 Ni8 O27 Ni6 -37.3(8) . . . . ? O26 Ni8 O27 Ni6 17.72(11) . . . . ? O26 Ni6 O27 Ni7 107.4(2) . . . . ? N14 Ni6 O27 Ni7 -79.5(2) . . . . ? N20 Ni6 O27 Ni7 15.7(2) . . . . ? O23 Ni6 O27 Ni7 59.2(7) . . . . ? O25 Ni6 O27 Ni7 -164.2(2) . . . . ? O26 Ni6 O27 Ni8 -18.19(12) . . . . ? N14 Ni6 O27 Ni8 154.87(13) . . . . ? N20 Ni6 O27 Ni8 -109.91(13) . . . . ? O23 Ni6 O27 Ni8 -66.4(6) . . . . ? O25 Ni6 O27 Ni8 70.22(12) . . . . ? O31 Ni7 O28 C124 34.7(3) . . . . ? O27 Ni7 O28 C124 -61.2(3) . . . . ? O29 Ni7 O28 C124 150.6(12) . . . . ? O33 Ni7 O28 C124 120.4(3) . . . . ? O35 Ni7 O28 C124 -156.9(3) . . . . ? O31 Ni7 O29 C133 -67.8(5) . . . . ? O27 Ni7 O29 C133 28.5(5) . . . . ? O33 Ni7 O29 C133 -152.9(5) . . . . ? O28 Ni7 O29 C133 176.7(10) . . . . ? O35 Ni7 O29 C133 124.3(5) . . . . ? O32 Ni8 O30 C133 60.7(4) . . . . ? O27 Ni8 O30 C133 -40.6(4) . . . . ? N16 Ni8 O30 C133 -125.9(4) . . . . ? N22 Ni8 O30 C133 148.3(4) . . . . ? O26 Ni8 O30 C133 -9.5(13) . . . . ? O27 Ni7 O31 C138 -50.5(4) . . . . ? O29 Ni7 O31 C138 42.9(4) . . . . ? O33 Ni7 O31 C138 126.8(4) . . . . ? O28 Ni7 O31 C138 -143.1(4) . . . . ? O35 Ni7 O31 C138 153.5(6) . . . . ? O30 Ni8 O32 C138 -94.1(4) . . . . ? O27 Ni8 O32 C138 -0.9(4) . . . . ? N16 Ni8 O32 C138 -144.8(9) . . . . ? N22 Ni8 O32 C138 172.4(4) . . . . ? O26 Ni8 O32 C138 79.3(4) . . . . ? O1 Ni1 N1 C1 -45.4(16) . . . . ? O3 Ni1 N1 C1 96.5(4) . . . . ? O5 Ni1 N1 C1 -172.2(4) . . . . ? O7 Ni1 N1 C1 8.3(4) . . . . ? N5 Ni1 N1 C1 -80.3(4) . . . . ? O1 Ni1 N1 N2 130.0(13) . . . . ? O3 Ni1 N1 N2 -88.0(3) . . . . ? O5 Ni1 N1 N2 3.3(3) . . . . ? O7 Ni1 N1 N2 -176.3(3) . . . . ? N5 Ni1 N1 N2 95.2(3) . . . . ? C1 N1 N2 C3 1.4(5) . . . . ? Ni1 N1 N2 C3 -175.2(3) . . . . ? O10 Ni3 N3 C20 -108.2(5) . . . . ? N12 Ni3 N3 C20 64.4(5) . . . . ? O1 Ni3 N3 C20 -28.0(5) . . . . ? O12 Ni3 N3 C20 161.8(5) . . . . ? O9 Ni3 N3 C20 117(3) . . . . ? O10 Ni3 N3 N4 55.4(4) . . . . ? N12 Ni3 N3 N4 -132.0(4) . . . . ? O1 Ni3 N3 N4 135.6(4) . . . . ? O12 Ni3 N3 N4 -34.6(4) . . . . ? O9 Ni3 N3 N4 -79(3) . . . . ? C20 N3 N4 C22 0.6(7) . . . . ? Ni3 N3 N4 C22 -167.3(5) . . . . ? O1 Ni1 N5 C29 -56(3) . . . . ? O3 Ni1 N5 C29 49(4) . . . . ? O5 Ni1 N5 C29 -153(3) . . . . ? N1 Ni1 N5 C29 120(3) . . . . ? O7 Ni1 N5 C29 34(3) . . . . ? O6 Ni2 N6 C31 -79.2(4) . . . . ? O1 Ni2 N6 C31 147.6(6) . . . . ? O4 Ni2 N6 C31 8.5(4) . . . . ? O10 Ni2 N6 C31 98.3(4) . . . . ? N8 Ni2 N6 C31 -166.2(4) . . . . ? O6 Ni2 N6 N7 114.5(3) . . . . ? O1 Ni2 N6 N7 -18.7(9) . . . . ? O4 Ni2 N6 N7 -157.8(3) . . . . ? O10 Ni2 N6 N7 -68.0(3) . . . . ? N8 Ni2 N6 N7 27.5(3) . . . . ? C31 N6 N7 C33 0.7(5) . . . . ? Ni2 N6 N7 C33 170.4(3) . . . . ? O6 Ni2 N8 C40 126.8(3) . . . . ? O1 Ni2 N8 C40 33.5(3) . . . . ? N6 Ni2 N8 C40 -138.5(3) . . . . ? O4 Ni2 N8 C40 173.3(9) . . . . ? O10 Ni2 N8 C40 -45.9(3) . . . . ? O6 Ni2 N8 N9 -7.3(3) . . . . ? O1 Ni2 N8 N9 -100.6(3) . . . . ? N6 Ni2 N8 N9 87.4(3) . . . . ? O4 Ni2 N8 N9 39.2(12) . . . . ? O10 Ni2 N8 N9 -179.9(3) . . . . ? C40 N8 N9 C42 -1.9(5) . . . . ? Ni2 N8 N9 C42 139.5(3) . . . . ? O16 Ni4 N10 C49 173.3(4) . . . . ? O13 Ni4 N10 C49 81.9(4) . . . . ? O9 Ni4 N10 C49 -6.1(4) . . . . ? O14 Ni4 N10 C49 -98.9(4) . . . . ? O15 Ni4 N10 C49 -91.9(7) . . . . ? C72 Ni4 N10 C49 -99.7(5) . . . . ? Sr1 Ni4 N10 C49 91.3(5) . . . . ? O16 Ni4 N10 N11 -10.9(3) . . . . ? O13 Ni4 N10 N11 -102.4(3) . . . . ? O9 Ni4 N10 N11 169.6(3) . . . . ? O14 Ni4 N10 N11 76.9(3) . . . . ? O15 Ni4 N10 N11 83.9(6) . . . . ? C72 Ni4 N10 N11 76.1(4) . . . . ? Sr1 Ni4 N10 N11 -92.9(3) . . . . ? C49 N10 N11 C51 -0.9(5) . . . . ? Ni4 N10 N11 C51 -177.8(3) . . . . ? O10 Ni3 N12 C58 -72.8(8) . . . . ? N3 Ni3 N12 C58 149.3(4) . . . . ? O1 Ni3 N12 C58 -120.9(4) . . . . ? O12 Ni3 N12 C58 65.4(4) . . . . ? O9 Ni3 N12 C58 -28.4(4) . . . . ? O10 Ni3 N12 N13 113.0(7) . . . . ? N3 Ni3 N12 N13 -24.9(3) . . . . ? O1 Ni3 N12 N13 64.9(3) . . . . ? O12 Ni3 N12 N13 -108.8(3) . . . . ? O9 Ni3 N12 N13 157.4(3) . . . . ? C58 N12 N13 C60 -0.2(5) . . . . ? Ni3 N12 N13 C60 175.4(3) . . . . ? O26 Ni6 N14 C97 -76.1(9) . . . . ? O27 Ni6 N14 C97 -119.3(4) . . . . ? N20 Ni6 N14 C97 151.2(4) . . . . ? O23 Ni6 N14 C97 68.2(4) . . . . ? O25 Ni6 N14 C97 -25.9(4) . . . . ? O26 Ni6 N14 N15 105.4(8) . . . . ? O27 Ni6 N14 N15 62.1(3) . . . . ? N20 Ni6 N14 N15 -27.3(3) . . . . ? O23 Ni6 N14 N15 -110.3(3) . . . . ? O25 Ni6 N14 N15 155.5(3) . . . . ? C97 N14 N15 C99 -0.9(5) . . . . ? Ni6 N14 N15 C99 178.0(3) . . . . ? O30 Ni8 N16 C106 131.2(4) . . . . ? O32 Ni8 N16 C106 -178.2(8) . . . . ? O27 Ni8 N16 C106 37.2(4) . . . . ? N22 Ni8 N16 C106 -135.3(4) . . . . ? O26 Ni8 N16 C106 -42.6(4) . . . . ? O30 Ni8 N16 N17 -15.6(3) . . . . ? O32 Ni8 N16 N17 35.0(12) . . . . ? O27 Ni8 N16 N17 -109.6(3) . . . . ? N22 Ni8 N16 N17 77.9(3) . . . . ? O26 Ni8 N16 N17 170.6(3) . . . . ? C106 N16 N17 C108 -1.0(5) . . . . ? Ni8 N16 N17 C108 152.6(3) . . . . ? O19 Ni5 N18 C115 172.1(5) . . . . ? O22 Ni5 N18 C115 82.1(5) . . . . ? O21 Ni5 N18 C115 -101.3(5) . . . . ? O25 Ni5 N18 C115 -7.3(5) . . . . ? O20 Ni5 N18 C115 -95.6(6) . . . . ? C87 Ni5 N18 C115 -103.3(5) . . . . ? Sr1 Ni5 N18 C115 92.4(5) . . . . ? O19 Ni5 N18 N19 -13.5(3) . . . . ? O22 Ni5 N18 N19 -103.5(3) . . . . ? O21 Ni5 N18 N19 73.1(3) . . . . ? O25 Ni5 N18 N19 167.1(3) . . . . ? O20 Ni5 N18 N19 78.7(6) . . . . ? C87 Ni5 N18 N19 71.1(4) . . . . ? Sr1 Ni5 N18 N19 -93.2(3) . . . . ? C115 N18 N19 C117 -0.3(5) . . . . ? Ni5 N18 N19 C117 -176.4(3) . . . . ? O26 Ni6 N20 C124 -108.7(4) . . . . ? N14 Ni6 N20 C124 63.9(4) . . . . ? O27 Ni6 N20 C124 -27.1(4) . . . . ? O23 Ni6 N20 C124 160.8(4) . . . . ? O25 Ni6 N20 C124 150(2) . . . . ? O26 Ni6 N20 N21 54.9(3) . . . . ? N14 Ni6 N20 N21 -132.5(3) . . . . ? O27 Ni6 N20 N21 136.5(3) . . . . ? O23 Ni6 N20 N21 -35.6(3) . . . . ? O25 Ni6 N20 N21 -46(3) . . . . ? C124 N20 N21 C126 0.1(5) . . . . ? Ni6 N20 N21 C126 -168.0(3) . . . . ? O30 Ni8 N22 C153 -79.1(5) . . . . ? O32 Ni8 N22 C153 7.4(5) . . . . ? O27 Ni8 N22 C153 152.2(6) . . . . ? N16 Ni8 N22 C153 -166.8(5) . . . . ? O26 Ni8 N22 C153 98.2(5) . . . . ? O30 Ni8 N22 N23 117.0(4) . . . . ? O32 Ni8 N22 N23 -156.5(4) . . . . ? O27 Ni8 N22 N23 -11.7(10) . . . . ? N16 Ni8 N22 N23 29.3(3) . . . . ? O26 Ni8 N22 N23 -65.6(4) . . . . ? C153 N22 N23 C155 -0.2(6) . . . . ? Ni8 N22 N23 C155 167.6(3) . . . . ? N2 N1 C1 O2 -179.9(4) . . . . ? Ni1 N1 C1 O2 -3.9(7) . . . . ? N2 N1 C1 C2 -0.8(5) . . . . ? Ni1 N1 C1 C2 175.2(3) . . . . ? N1 C1 C2 C3 -0.1(5) . . . . ? O2 C1 C2 C3 179.0(4) . . . . ? N1 N2 C3 C2 -1.5(5) . . . . ? N1 N2 C3 C4 178.2(4) . . . . ? C1 C2 C3 N2 0.9(5) . . . . ? C1 C2 C3 C4 -178.8(5) . . . . ? N2 C3 C4 C5 32.2(7) . . . . ? C2 C3 C4 C5 -148.2(5) . . . . ? N2 C3 C4 C9 -147.4(5) . . . . ? C2 C3 C4 C9 32.3(8) . . . . ? C9 C4 C5 C6 -1.5(8) . . . . ? C3 C4 C5 C6 179.0(5) . . . . ? C4 C5 C6 C7 0.9(8) . . . . ? C5 C6 C7 C8 0.3(9) . . . . ? C6 C7 C8 C9 -1.0(10) . . . . ? C7 C8 C9 C4 0.4(10) . . . . ? C5 C4 C9 C8 0.8(8) . . . . ? C3 C4 C9 C8 -179.7(5) . . . . ? Ni1 O3 C10 O4 15.0(7) . . . . ? Ni1 O3 C10 C11 -166.2(4) . . . . ? Ni2 O4 C10 O3 16.1(7) . . . . ? Ni2 O4 C10 C11 -162.6(4) . . . . ? O3 C10 C11 C12 -111.6(6) . . . . ? O4 C10 C11 C12 67.3(7) . . . . ? O3 C10 C11 C13 10.7(7) . . . . ? O4 C10 C11 C13 -170.4(5) . . . . ? O3 C10 C11 C14 130.2(6) . . . . ? O4 C10 C11 C14 -50.9(7) . . . . ? Ni2 O6 C15 O5 24.8(6) . . . . ? Ni2 O6 C15 C16 -155.4(3) . . . . ? Ni1 O5 C15 O6 -2.4(6) . . . . ? Ni1 O5 C15 C16 177.8(3) . . . . ? O6 C15 C16 C19 -65.3(5) . . . . ? O5 C15 C16 C19 114.5(5) . . . . ? O6 C15 C16 C18 52.5(5) . . . . ? O5 C15 C16 C18 -127.7(4) . . . . ? O6 C15 C16 C17 172.9(4) . . . . ? O5 C15 C16 C17 -7.3(6) . . . . ? N4 N3 C20 O7 180.0(5) . . . . ? Ni3 N3 C20 O7 -14.9(7) . . . . ? N4 N3 C20 C21 0.0(6) . . . . ? Ni3 N3 C20 C21 165.2(4) . . . . ? Ni1 O7 C20 N3 71.5(5) . . . . ? Ni1 O7 C20 C21 -108.6(5) . . . . ? N3 C20 C21 C22 -0.7(7) . . . . ? O7 C20 C21 C22 179.4(5) . . . . ? N3 N4 C22 C21 -1.0(8) . . . . ? N3 N4 C22 C23 165.4(6) . . . . ? N3 N4 C22 C23B -153.6(10) . . . . ? C20 C21 C22 N4 1.0(8) . . . . ? C20 C21 C22 C23 -163.5(7) . . . . ? C20 C21 C22 C23B 149.9(10) . . . . ? N4 C22 C23 C24 155.7(6) . . . . ? C21 C22 C23 C24 -41.6(10) . . . . ? C23B C22 C23 C24 59.2(10) . . . . ? N4 C22 C23 C28 -17.5(9) . . . . ? C21 C22 C23 C28 145.2(7) . . . . ? C23B C22 C23 C28 -114.0(11) . . . . ? C28 C23 C24 C23B 111.5(11) . . . . ? C22 C23 C24 C23B -62.0(11) . . . . ? C28 C23 C24 C25 0.0 . . . . ? C22 C23 C24 C25 -173.6(6) . . . . ? C23B C24 C25 C26 -47.2(10) . . . . ? C23 C24 C25 C26 0.0 . . . . ? C23B C24 C25 C26B 22.1(14) . . . . ? C23 C24 C25 C26B 69.3(9) . . . . ? C24 C25 C26 C27 0.0 . . . . ? C26B C25 C26 C27 -98.0(7) . . . . ? C25 C26 C27 C28 0.0 . . . . ? C26 C27 C28 C23 0.0 . . . . ? C24 C23 C28 C27 0.0 . . . . ? C22 C23 C28 C27 172.9(7) . . . . ? C25 C24 C23B C28B -31(2) . . . . ? C23 C24 C23B C28B -126(2) . . . . ? C25 C24 C23B C22 152.0(7) . . . . ? C23 C24 C23B C22 56.7(10) . . . . ? N4 C22 C23B C28B 22(2) . . . . ? C21 C22 C23B C28B -123.8(18) . . . . ? C23 C22 C23B C28B 126(3) . . . . ? N4 C22 C23B C24 -161.7(9) . . . . ? C21 C22 C23B C24 52.5(18) . . . . ? C23 C22 C23B C24 -57.4(10) . . . . ? C24 C25 C26B C27B -3(2) . . . . ? C26 C25 C26B C27B 111(2) . . . . ? C25 C26B C27B C28B -6(3) . . . . ? C26B C27B C28B C23B -2(3) . . . . ? C24 C23B C28B C27B 19(3) . . . . ? C22 C23B C28B C27B -165.3(18) . . . . ? Ni1 N5 C29 C30 -42(34) . . . . ? N7 N6 C31 O8 178.8(4) . . . . ? Ni2 N6 C31 O8 10.8(7) . . . . ? N7 N6 C31 C32 -1.6(5) . . . . ? Ni2 N6 C31 C32 -169.6(3) . . . . ? N6 C31 C32 C33 1.9(6) . . . . ? O8 C31 C32 C33 -178.5(5) . . . . ? N6 N7 C33 C32 0.5(5) . . . . ? N6 N7 C33 C34 -178.7(4) . . . . ? C31 C32 C33 N7 -1.4(5) . . . . ? C31 C32 C33 C34 177.7(5) . . . . ? N7 C33 C34 C39 12.8(7) . . . . ? C32 C33 C34 C39 -166.1(5) . . . . ? N7 C33 C34 C35 -167.7(4) . . . . ? C32 C33 C34 C35 13.4(7) . . . . ? C39 C34 C35 C36 0.1(7) . . . . ? C33 C34 C35 C36 -179.4(4) . . . . ? C34 C35 C36 C37 -0.6(8) . . . . ? C35 C36 C37 C38 0.3(8) . . . . ? C36 C37 C38 C39 0.4(8) . . . . ? C37 C38 C39 C34 -0.9(8) . . . . ? C35 C34 C39 C38 0.6(7) . . . . ? C33 C34 C39 C38 -179.9(4) . . . . ? Ni4 O9 C40 N8 78.4(4) . . . . ? Ni3 O9 C40 N8 -61.0(4) . . . . ? Ni4 O9 C40 C41 -101.4(4) . . . . ? Ni3 O9 C40 C41 119.3(4) . . . . ? N9 N8 C40 O9 -177.7(3) . . . . ? Ni2 N8 C40 O9 43.0(5) . . . . ? N9 N8 C40 C41 2.1(4) . . . . ? Ni2 N8 C40 C41 -137.2(3) . . . . ? O9 C40 C41 C42 178.2(4) . . . . ? N8 C40 C41 C42 -1.6(5) . . . . ? N8 N9 C42 C41 0.9(5) . . . . ? N8 N9 C42 C43 -179.2(4) . . . . ? C40 C41 C42 N9 0.4(5) . . . . ? C40 C41 C42 C43 -179.5(4) . . . . ? N9 C42 C43 C48 -16.3(7) . . . . ? C41 C42 C43 C48 163.6(5) . . . . ? N9 C42 C43 C44 163.3(4) . . . . ? C41 C42 C43 C44 -16.8(7) . . . . ? C48 C43 C44 C45 1.0(7) . . . . ? C42 C43 C44 C45 -178.6(4) . . . . ? C43 C44 C45 C46 0.0(8) . . . . ? C44 C45 C46 C47 -0.8(9) . . . . ? C45 C46 C47 C48 0.8(9) . . . . ? C44 C43 C48 C47 -1.1(8) . . . . ? C42 C43 C48 C47 178.5(5) . . . . ? C46 C47 C48 C43 0.2(9) . . . . ? Ni3 O10 C49 N10 -35.4(6) . . . . ? Ni2 O10 C49 N10 93.2(5) . . . . ? Ni3 O10 C49 C50 146.5(4) . . . . ? Ni2 O10 C49 C50 -84.9(5) . . . . ? N11 N10 C49 O10 -176.9(4) . . . . ? Ni4 N10 C49 O10 -0.8(7) . . . . ? N11 N10 C49 C50 1.4(5) . . . . ? Ni4 N10 C49 C50 177.6(3) . . . . ? O10 C49 C50 C51 176.7(5) . . . . ? N10 C49 C50 C51 -1.5(6) . . . . ? N10 N11 C51 C50 -0.1(6) . . . . ? N10 N11 C51 C52 178.6(5) . . . . ? C49 C50 C51 N11 0.9(6) . . . . ? C49 C50 C51 C52 -177.5(6) . . . . ? N11 C51 C52 C53 3.9(10) . . . . ? C50 C51 C52 C53 -177.8(7) . . . . ? N11 C51 C52 C57 146.8(9) . . . . ? C50 C51 C52 C57 -34.9(12) . . . . ? N11 C51 C52 C57B -151.8(7) . . . . ? C50 C51 C52 C57B 26.5(11) . . . . ? C57 C52 C53 C54 33.1(11) . . . . ? C51 C52 C53 C54 177.2(6) . . . . ? C57B C52 C53 C54 -26.6(11) . . . . ? C52 C53 C54 C55 -24.6(13) . . . . ? C52 C53 C54 C55B 17.7(12) . . . . ? C55B C54 C55 C56 -95(2) . . . . ? C53 C54 C55 C56 10(2) . . . . ? C54 C55 C56 C57 -8(3) . . . . ? C55 C56 C57 C52 18(3) . . . . ? C53 C52 C57 C56 -29.0(17) . . . . ? C51 C52 C57 C56 -177.1(12) . . . . ? C57B C52 C57 C56 76.8(15) . . . . ? C55 C54 C55B C56B 96.7(18) . . . . ? C53 C54 C55B C56B 0.1(16) . . . . ? C54 C55B C56B C57B -5(2) . . . . ? C55B C56B C57B C52 -4(2) . . . . ? C53 C52 C57B C56B 20.0(15) . . . . ? C57 C52 C57B C56B -79.1(14) . . . . ? C51 C52 C57B C56B 178.3(10) . . . . ? N13 N12 C58 O11 -178.3(3) . . . . ? Ni3 N12 C58 O11 6.8(6) . . . . ? N13 N12 C58 C59 0.5(5) . . . . ? Ni3 N12 C58 C59 -174.4(3) . . . . ? Sr1 O11 C58 N12 -101.4(5) . . . . ? Sr1 O11 C58 C59 80.1(6) . . . . ? N12 C58 C59 C60 -0.5(5) . . . . ? O11 C58 C59 C60 178.1(4) . . . . ? N12 N13 C60 C59 -0.1(5) . . . . ? N12 N13 C60 C61 178.8(4) . . . . ? C58 C59 C60 N13 0.4(5) . . . . ? C58 C59 C60 C61 -178.4(4) . . . . ? N13 C60 C61 C62 180.0(4) . . . . ? C59 C60 C61 C62 -1.4(7) . . . . ? N13 C60 C61 C66 -0.6(7) . . . . ? C59 C60 C61 C66 178.0(5) . . . . ? C66 C61 C62 C63 0.4(7) . . . . ? C60 C61 C62 C63 179.9(4) . . . . ? C61 C62 C63 C64 -0.7(8) . . . . ? C62 C63 C64 C65 0.8(8) . . . . ? C63 C64 C65 C66 -0.7(8) . . . . ? C64 C65 C66 C61 0.4(8) . . . . ? C62 C61 C66 C65 -0.3(7) . . . . ? C60 C61 C66 C65 -179.7(5) . . . . ? Ni3 O12 C67 O13 4.3(7) . . . . ? Ni3 O12 C67 C68 -172.3(3) . . . . ? Ni4 O13 C67 O12 -56.2(5) . . . . ? Sr1 O13 C67 O12 107.1(5) . . . . ? Ni4 O13 C67 C68 120.5(3) . . . . ? Sr1 O13 C67 C68 -76.2(6) . . . . ? O12 C67 C68 C71 -140.7(4) . . . . ? O13 C67 C68 C71 42.4(6) . . . . ? O12 C67 C68 C70 -17.6(6) . . . . ? O13 C67 C68 C70 165.5(4) . . . . ? O12 C67 C68 C69 101.9(5) . . . . ? O13 C67 C68 C69 -75.0(5) . . . . ? Ni4 O14 C72 O15 -5.3(4) . . . . ? Ni4 O14 C72 C73 170.3(4) . . . . ? Ni4 O15 C72 O14 5.2(4) . . . . ? Sr1 O15 C72 O14 103.0(12) . . . . ? Ni4 O15 C72 C73 -170.4(4) . . . . ? Sr1 O15 C72 C73 -72.6(13) . . . . ? Sr1 O15 C72 Ni4 97.8(12) . . . . ? N10 Ni4 C72 O14 1.5(3) . . . . ? O16 Ni4 C72 O14 88.3(2) . . . . ? O13 Ni4 C72 O14 179.6(2) . . . . ? O9 Ni4 C72 O14 -93.7(2) . . . . ? O15 Ni4 C72 O14 -174.7(4) . . . . ? Sr1 Ni4 C72 O14 175.5(2) . . . . ? N10 Ni4 C72 O15 176.2(2) . . . . ? O16 Ni4 C72 O15 -97.0(2) . . . . ? O13 Ni4 C72 O15 -5.7(3) . . . . ? O9 Ni4 C72 O15 81.0(2) . . . . ? O14 Ni4 C72 O15 174.7(4) . . . . ? Sr1 Ni4 C72 O15 -9.8(2) . . . . ? N10 Ni4 C72 C73 -81(2) . . . . ? O16 Ni4 C72 C73 5(2) . . . . ? O13 Ni4 C72 C73 97(2) . . . . ? O9 Ni4 C72 C73 -177(2) . . . . ? O14 Ni4 C72 C73 -83(2) . . . . ? O15 Ni4 C72 C73 102(2) . . . . ? Sr1 Ni4 C72 C73 93(2) . . . . ? O14 C72 C73 C74 27.9(6) . . . . ? O15 C72 C73 C74 -156.5(4) . . . . ? Ni4 C72 C73 C74 106(2) . . . . ? O14 C72 C73 C76 150.8(4) . . . . ? O15 C72 C73 C76 -33.7(6) . . . . ? Ni4 C72 C73 C76 -131(2) . . . . ? O14 C72 C73 C75 -91.1(5) . . . . ? O15 C72 C73 C75 84.5(5) . . . . ? Ni4 C72 C73 C75 -13(2) . . . . ? Sr1 O17 C77 O16 -3.0(7) . . . . ? Sr1 O17 C77 C78 176.3(3) . . . . ? Ni4 O16 C77 O17 2.3(7) . . . . ? Ni4 O16 C77 C78 -177.0(3) . . . . ? O17 C77 C78 C79 171.3(4) . . . . ? O16 C77 C78 C79 -9.3(6) . . . . ? O17 C77 C78 C81 50.1(6) . . . . ? O16 C77 C78 C81 -130.6(5) . . . . ? O17 C77 C78 C80 -68.6(6) . . . . ? O16 C77 C78 C80 110.8(5) . . . . ? Sr1 O18 C82 O19 -3.0(8) . . . . ? Sr1 O18 C82 C83 177.5(3) . . . . ? Ni5 O19 C82 O18 5.8(7) . . . . ? Ni5 O19 C82 C83 -174.7(3) . . . . ? O18 C82 C83 C86 -151.8(6) . . . . ? O19 C82 C83 C86 28.6(7) . . . . ? O18 C82 C83 C84 86.0(6) . . . . ? O19 C82 C83 C84 -93.6(6) . . . . ? O18 C82 C83 C85 -32.1(7) . . . . ? O19 C82 C83 C85 148.4(5) . . . . ? Ni5 O21 C87 O20 -7.8(4) . . . . ? Ni5 O21 C87 C88 168.2(4) . . . . ? Ni5 O20 C87 O21 7.6(4) . . . . ? Sr1 O20 C87 O21 103.2(10) . . . . ? Ni5 O20 C87 C88 -168.5(4) . . . . ? Sr1 O20 C87 C88 -73.0(11) . . . . ? Sr1 O20 C87 Ni5 95.5(10) . . . . ? N18 Ni5 C87 O21 3.7(3) . . . . ? O19 Ni5 C87 O21 88.9(3) . . . . ? O22 Ni5 C87 O21 177.1(2) . . . . ? O25 Ni5 C87 O21 -92.7(3) . . . . ? O20 Ni5 C87 O21 -172.2(4) . . . . ? Sr1 Ni5 C87 O21 175.5(3) . . . . ? N18 Ni5 C87 O20 175.9(2) . . . . ? O19 Ni5 C87 O20 -98.9(2) . . . . ? O22 Ni5 C87 O20 -10.7(3) . . . . ? O21 Ni5 C87 O20 172.2(4) . . . . ? O25 Ni5 C87 O20 79.5(2) . . . . ? Sr1 Ni5 C87 O20 -12.3(2) . . . . ? N18 Ni5 C87 C88 -88.2(19) . . . . ? O19 Ni5 C87 C88 -3.0(18) . . . . ? O22 Ni5 C87 C88 85.2(19) . . . . ? O21 Ni5 C87 C88 -91.9(19) . . . . ? O25 Ni5 C87 C88 175.4(18) . . . . ? O20 Ni5 C87 C88 95.9(19) . . . . ? Sr1 Ni5 C87 C88 83.6(18) . . . . ? O21 C87 C88 C89 137.2(5) . . . . ? O20 C87 C88 C89 -46.8(6) . . . . ? Ni5 C87 C88 C89 -137.1(17) . . . . ? O21 C87 C88 C90 -103.3(5) . . . . ? O20 C87 C88 C90 72.7(5) . . . . ? Ni5 C87 C88 C90 -18(2) . . . . ? O21 C87 C88 C91 15.2(7) . . . . ? O20 C87 C88 C91 -168.7(5) . . . . ? Ni5 C87 C88 C91 101.0(18) . . . . ? Ni6 O23 C92 O22 1.7(6) . . . . ? Ni6 O23 C92 C93 -172.7(3) . . . . ? Ni5 O22 C92 O23 -54.9(5) . . . . ? Sr1 O22 C92 O23 111.7(5) . . . . ? Ni5 O22 C92 C93 119.5(3) . . . . ? Sr1 O22 C92 C93 -73.9(6) . . . . ? O23 C92 C93 C94 -162.8(4) . . . . ? O22 C92 C93 C94 22.4(5) . . . . ? O23 C92 C93 C96 78.0(5) . . . . ? O22 C92 C93 C96 -96.8(4) . . . . ? O23 C92 C93 C95 -41.2(5) . . . . ? O22 C92 C93 C95 144.1(4) . . . . ? N15 N14 C97 O24 -179.0(4) . . . . ? Ni6 N14 C97 O24 2.3(6) . . . . ? N15 N14 C97 C98 1.1(5) . . . . ? Ni6 N14 C97 C98 -177.6(3) . . . . ? Sr1 O24 C97 N14 -98.5(5) . . . . ? Sr1 O24 C97 C98 81.4(6) . . . . ? N14 C97 C98 C99 -0.9(5) . . . . ? O24 C97 C98 C99 179.2(4) . . . . ? N14 N15 C99 C98 0.4(5) . . . . ? N14 N15 C99 C100 -179.8(4) . . . . ? C97 C98 C99 N15 0.3(5) . . . . ? C97 C98 C99 C100 -179.5(5) . . . . ? N15 C99 C100 C105 172.7(5) . . . . ? C98 C99 C100 C105 -7.6(9) . . . . ? N15 C99 C100 C101 -4.6(8) . . . . ? C98 C99 C100 C101 175.1(6) . . . . ? C105 C100 C101 C102 3.5(10) . . . . ? C99 C100 C101 C102 -179.1(7) . . . . ? C100 C101 C102 C103 -2.6(13) . . . . ? C101 C102 C103 C104 1.0(14) . . . . ? C102 C103 C104 C105 -0.4(14) . . . . ? C101 C100 C105 C104 -2.9(10) . . . . ? C99 C100 C105 C104 179.8(6) . . . . ? C103 C104 C105 C100 1.4(13) . . . . ? Ni5 O25 C106 N16 87.4(4) . . . . ? Ni6 O25 C106 N16 -47.8(5) . . . . ? Ni5 O25 C106 C107 -91.3(5) . . . . ? Ni6 O25 C106 C107 133.5(4) . . . . ? N17 N16 C106 O25 -177.3(4) . . . . ? Ni8 N16 C106 O25 32.3(6) . . . . ? N17 N16 C106 C107 1.6(5) . . . . ? Ni8 N16 C106 C107 -148.8(3) . . . . ? O25 C106 C107 C108 177.2(4) . . . . ? N16 C106 C107 C108 -1.6(5) . . . . ? N16 N17 C108 C107 0.1(5) . . . . ? N16 N17 C108 C109 -177.1(4) . . . . ? C106 C107 C108 N17 0.9(5) . . . . ? C106 C107 C108 C109 177.7(4) . . . . ? N17 C108 C109 C110 173.3(4) . . . . ? C107 C108 C109 C110 -3.1(8) . . . . ? N17 C108 C109 C114 -3.7(7) . . . . ? C107 C108 C109 C114 179.9(5) . . . . ? C114 C109 C110 C111 0.2(7) . . . . ? C108 C109 C110 C111 -176.9(4) . . . . ? C109 C110 C111 C112 1.2(7) . . . . ? C110 C111 C112 C113 -1.9(8) . . . . ? C111 C112 C113 C114 1.1(8) . . . . ? C112 C113 C114 C109 0.3(8) . . . . ? C110 C109 C114 C113 -0.9(8) . . . . ? C108 C109 C114 C113 176.2(5) . . . . ? Ni6 O26 C115 N18 -31.8(6) . . . . ? Ni8 O26 C115 N18 95.2(4) . . . . ? Ni6 O26 C115 C116 150.4(4) . . . . ? Ni8 O26 C115 C116 -82.5(5) . . . . ? N19 N18 C115 O26 -177.7(4) . . . . ? Ni5 N18 C115 O26 -2.9(7) . . . . ? N19 N18 C115 C116 0.5(5) . . . . ? Ni5 N18 C115 C116 175.2(4) . . . . ? O26 C115 C116 C117 177.5(4) . . . . ? N18 C115 C116 C117 -0.5(6) . . . . ? N18 N19 C117 C116 0.0(6) . . . . ? N18 N19 C117 C118 178.3(5) . . . . ? C115 C116 C117 N19 0.3(6) . . . . ? C115 C116 C117 C118 -177.7(6) . . . . ? N19 C117 C118 C19A -19.6(17) . . . . ? C116 C117 C118 C19A 158.2(15) . . . . ? N19 C117 C118 C123 -149.8(6) . . . . ? C116 C117 C118 C123 28.0(11) . . . . ? N19 C117 C118 C19B 28.0(10) . . . . ? C116 C117 C118 C19B -154.2(8) . . . . ? C123 C118 C19A C20A -45(2) . . . . ? C117 C118 C19A C20A 175.8(15) . . . . ? C19B C118 C19A C20A 85(3) . . . . ? C117 C118 C19A C123 -138.8(14) . . . . ? C19B C118 C19A C123 130.8(15) . . . . ? C118 C19A C20A C21A 32(3) . . . . ? C123 C19A C20A C21A 0(2) . . . . ? C19A C20A C21A C22A 16(3) . . . . ? C20A C21A C22A C123 -26(2) . . . . ? C19A C118 C19B C20B -66(2) . . . . ? C123 C118 C19B C20B -6.6(17) . . . . ? C117 C118 C19B C20B 175.6(11) . . . . ? C118 C19B C20B C21B -1(2) . . . . ? C19B C20B C21B C22B 8(2) . . . . ? C20B C21B C22B C123 -8(3) . . . . ? C21A C22A C123 C118 8(2) . . . . ? C21A C22A C123 C22B -18.8(16) . . . . ? C21A C22A C123 C19A 23.0(16) . . . . ? C19A C118 C123 C22A 25(2) . . . . ? C117 C118 C123 C22A 169.6(16) . . . . ? C19B C118 C123 C22A -8(2) . . . . ? C19A C118 C123 C22B 40.2(13) . . . . ? C117 C118 C123 C22B -175.6(8) . . . . ? C19B C118 C123 C22B 6.6(12) . . . . ? C117 C118 C123 C19A 144.2(13) . . . . ? C19B C118 C123 C19A -33.6(11) . . . . ? C21B C22B C123 C22A 162(3) . . . . ? C21B C22B C123 C118 -0.3(18) . . . . ? C21B C22B C123 C19A 22.4(16) . . . . ? C118 C19A C123 C22A -163.7(14) . . . . ? C20A C19A C123 C22A -16.6(16) . . . . ? C20A C19A C123 C118 147.1(18) . . . . ? C118 C19A C123 C22B -142.7(12) . . . . ? C20A C19A C123 C22B 4.5(12) . . . . ? N21 N20 C124 O28 179.6(4) . . . . ? Ni6 N20 C124 O28 -15.3(6) . . . . ? N21 N20 C124 C125 0.4(5) . . . . ? Ni6 N20 C124 C125 165.4(3) . . . . ? Ni7 O28 C124 N20 69.5(4) . . . . ? Ni7 O28 C124 C125 -111.5(4) . . . . ? N20 C124 C125 C126 -0.8(5) . . . . ? O28 C124 C125 C126 -179.9(4) . . . . ? N20 N21 C126 C125 -0.6(5) . . . . ? N20 N21 C126 C127 178.1(4) . . . . ? C124 C125 C126 N21 0.8(5) . . . . ? C124 C125 C126 C127 -177.7(4) . . . . ? N21 C126 C127 C132 17.1(7) . . . . ? C125 C126 C127 C132 -164.6(5) . . . . ? N21 C126 C127 C128 -162.1(4) . . . . ? C125 C126 C127 C128 16.2(7) . . . . ? C132 C127 C128 C129 0.5(7) . . . . ? C126 C127 C128 C129 179.7(4) . . . . ? C127 C128 C129 C130 -1.0(8) . . . . ? C128 C129 C130 C131 0.7(8) . . . . ? C129 C130 C131 C132 0.1(9) . . . . ? C128 C127 C132 C131 0.3(8) . . . . ? C126 C127 C132 C131 -179.0(5) . . . . ? C130 C131 C132 C127 -0.6(9) . . . . ? Ni8 O30 C133 O29 19.0(8) . . . . ? Ni8 O30 C133 C134 -160.0(3) . . . . ? Ni7 O29 C133 O30 -11.3(9) . . . . ? Ni7 O29 C133 C134 167.7(4) . . . . ? O30 C133 C134 C137 -161.9(6) . . . . ? O29 C133 C134 C137 19.0(7) . . . . ? O30 C133 C134 C135 -39.3(7) . . . . ? O29 C133 C134 C135 141.6(5) . . . . ? O30 C133 C134 C136 77.1(6) . . . . ? O29 C133 C134 C136 -102.0(6) . . . . ? Ni7 O31 C138 O32 23.0(7) . . . . ? Ni7 O31 C138 C139 -157.0(4) . . . . ? Ni8 O32 C138 O31 8.7(7) . . . . ? Ni8 O32 C138 C139 -171.3(3) . . . . ? O31 C138 C139 C141 -1.2(11) . . . . ? O32 C138 C139 C141 178.9(10) . . . . ? O31 C138 C139 C42B 178.3(7) . . . . ? O32 C138 C139 C42B -1.6(9) . . . . ? O31 C138 C139 C142 120.5(9) . . . . ? O32 C138 C139 C142 -59.5(10) . . . . ? O31 C138 C139 C140 -120.0(9) . . . . ? O32 C138 C139 C140 60.0(9) . . . . ? O31 C138 C139 C40B -59.4(8) . . . . ? O32 C138 C139 C40B 120.7(7) . . . . ? O31 C138 C139 C41B 56.4(8) . . . . ? O32 C138 C139 C41B -123.5(7) . . . . ? O31 Ni7 O33 C143 87.8(5) . . . . ? O27 Ni7 O33 C143 -150(2) . . . . ? O29 Ni7 O33 C143 -176.5(5) . . . . ? O28 Ni7 O33 C143 0.2(5) . . . . ? O35 Ni7 O33 C143 -86.4(5) . . . . ? Ni7 O33 C143 O34 -1.9(9) . . . . ? Ni7 O33 C143 C144 177.7(4) . . . . ? O33 C143 C144 C145 126.3(7) . . . . ? O34 C143 C144 C145 -54.0(8) . . . . ? O33 C143 C144 C147 -0.6(9) . . . . ? O34 C143 C144 C147 179.1(6) . . . . ? O33 C143 C144 C146 -118.1(7) . . . . ? O34 C143 C144 C146 61.6(7) . . . . ? O31 Ni7 O35 C148 -74.6(9) . . . . ? O27 Ni7 O35 C148 129.4(6) . . . . ? O29 Ni7 O35 C148 36.7(6) . . . . ? O33 Ni7 O35 C148 -47.7(6) . . . . ? O28 Ni7 O35 C148 -138.1(6) . . . . ? Ni7 O35 C148 O36 -16.9(12) . . . . ? Ni7 O35 C148 C149 160.7(7) . . . . ? O35 C148 C149 C150 24.1(14) . . . . ? O36 C148 C149 C150 -158.2(9) . . . . ? O35 C148 C149 C152 150.1(11) . . . . ? O36 C148 C149 C152 -32.1(12) . . . . ? O35 C148 C149 C151 -91.5(12) . . . . ? O36 C148 C149 C151 86.2(10) . . . . ? N23 N22 C153 O37 179.2(5) . . . . ? Ni8 N22 C153 O37 13.3(9) . . . . ? N23 N22 C153 C154 -0.5(6) . . . . ? Ni8 N22 C153 C154 -166.4(4) . . . . ? N22 C153 C154 C155 1.0(7) . . . . ? O37 C153 C154 C155 -178.7(6) . . . . ? N22 N23 C155 C154 0.8(6) . . . . ? N22 N23 C155 C156 -178.2(5) . . . . ? C153 C154 C155 N23 -1.1(7) . . . . ? C153 C154 C155 C156 177.9(6) . . . . ? N23 C155 C156 C161 1.8(9) . . . . ? C154 C155 C156 C161 -177.0(6) . . . . ? N23 C155 C156 C157 -179.7(5) . . . . ? C154 C155 C156 C157 1.4(10) . . . . ? C161 C156 C157 C158 -0.3(10) . . . . ? C155 C156 C157 C158 -178.8(6) . . . . ? C156 C157 C158 C159 -0.9(11) . . . . ? C157 C158 C159 C160 2.6(11) . . . . ? C158 C159 C160 C161 -3.1(11) . . . . ? C159 C160 C161 C156 2.0(10) . . . . ? C157 C156 C161 C160 -0.2(9) . . . . ? C155 C156 C161 C160 178.3(6) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2 H2 O7 0.84 1.71 2.518(4) 160.5 . O8 H8 O4 0.84 1.81 2.621(4) 162.4 . O37 H37 O32 0.84 1.79 2.603(5) 161.7 . N2 H2A O5 0.88 2.30 2.805(5) 116.1 . N4 H4 O12 0.88 2.33 2.779(5) 111.8 . N7 H7 N8 0.88 2.48 2.943(5) 113.5 . N7 H7 O14 0.88 2.61 3.483(5) 170.1 . N9 H9 N1S 0.88 2.24 3.023(6) 147.3 2_666 N11 H11 O16 0.88 2.24 2.753(5) 117.2 . N13 H13 O7 0.88 1.96 2.784(5) 155.1 . N15 H15 O28 0.88 2.00 2.834(5) 157.4 . N17 H17 N4S 0.88 2.44 3.231(9) 149.8 1_656 N19 H19 O19 0.88 2.16 2.704(5) 119.4 . N21 H21 O23 0.88 2.32 2.764(5) 111.7 . N23 H23 N16 0.88 2.47 2.922(6) 112.3 . O34 H34 O28 0.84 1.66 2.486(5) 169.1 . O36 H36 O29 0.84 1.86 2.687(14) 166.6 . _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.808 _refine_diff_density_min -1.227 _refine_diff_density_rms 0.115 data_ga162b _database_code_CSD 208980 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C163.50 H197.85 Ba N26.75 Ni8 O35.70' _chemical_formula_weight 3716.06 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' Ba Ba -0.3244 2.2819 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 19.157(3) _cell_length_b 19.344(3) _cell_length_c 30.721(4) _cell_angle_alpha 83.202(2) _cell_angle_beta 89.547(2) _cell_angle_gamma 60.687(2) _cell_volume 9840(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 18831 _cell_measurement_theta_min 2.22 _cell_measurement_theta_max 22.75 _exptl_crystal_description lath _exptl_crystal_colour green _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.254 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3863 _exptl_absorpt_coefficient_mu 1.014 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.84 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.6932 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_monochromator 'silicon 111' _diffrn_measurement_device_type 'Bruker SMART 1K CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 15 _diffrn_reflns_number 42484 _diffrn_reflns_av_R_equivalents 0.0495 _diffrn_reflns_av_sigmaI/netI 0.0972 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 22.65 _reflns_number_total 27680 _reflns_number_gt 17961 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _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. The data were cut to a resolution of 0.9 Angstroms, as above this the average I/sigma were less than 2 and thereby considered to be unobserved. All non- hydrogens were found in the difference map and were refined anistropically, except for the disorder groups and solvent molecules. Geometrical and displacement parameters restraints were used to model the disordered groups. All hydrogen atoms were placed geometrically or in the best position to form a good hydrogen bond where possible, except for some methyl groups attched to none tetrahedral carbons, in these cases the hydrogen could not be located and where therefore left out of the refinement. Analysis of the bonding of the two ppo ligands bound to the Ba atom through O indicates that these are hydroxyls and that these ppo ligands are infact Hppo and neutrally charged, however these hydrogen counl not be found or put in calculated position and there therefore omit from the refinement. The hydrogens were refined using a riding model. ; _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^)+(0.1082P)^2^+69.7664P] 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 27680 _refine_ls_number_parameters 1948 _refine_ls_number_restraints 1518 _refine_ls_R_factor_all 0.1338 _refine_ls_R_factor_gt 0.0887 _refine_ls_wR_factor_ref 0.2538 _refine_ls_wR_factor_gt 0.2270 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.066 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba 0.77063(4) 0.07674(3) 0.26650(2) 0.03684(18) Uani 1 1 d . B . Ni1 Ni 1.04390(8) 0.20442(7) 0.07750(4) 0.0380(3) Uani 1 1 d . B . Ni2 Ni 0.84656(8) 0.32711(7) 0.08897(4) 0.0355(3) Uani 1 1 d . B . Ni3 Ni 0.92486(8) 0.20980(7) 0.17397(4) 0.0346(3) Uani 1 1 d . B . Ni4 Ni 0.72529(8) 0.26003(7) 0.20093(4) 0.0387(3) Uani 1 1 d . B . Ni5 Ni 0.83641(8) -0.11122(7) 0.33156(4) 0.0372(3) Uani 1 1 d . B . Ni6 Ni 1.04724(7) -0.19530(7) 0.32225(4) 0.0343(3) Uani 1 1 d . B . Ni7 Ni 1.24025(9) -0.29338(10) 0.38694(5) 0.0577(4) Uani 1 1 d . . . Ni8 Ni 1.06667(9) -0.29047(8) 0.41307(5) 0.0483(4) Uani 1 1 d . . . O1 O 0.9455(4) 0.2175(3) 0.1079(2) 0.0317(15) Uani 1 1 d . . . O27 O 1.1193(4) -0.2307(4) 0.3792(2) 0.0429(18) Uani 1 1 d . B . N1 N 1.1499(5) 0.1801(5) 0.0485(3) 0.044(2) Uani 1 1 d D . . O2 O 1.2488(5) 0.1025(5) 0.1036(3) 0.059(2) Uani 1 1 d D . . H2 H 1.2119 0.1272 0.1200 0.089 Uiso 1 1 calc R . . C1 C 1.2263(6) 0.1366(6) 0.0630(3) 0.048(3) Uani 1 1 d D . . N2 N 1.1506(5) 0.2053(5) 0.0054(3) 0.047(2) Uani 1 1 d D . . H2 H 1.1074 0.2358 -0.0120 0.056 Uiso 1 1 calc R . . C2 C 1.2764(6) 0.1331(7) 0.0289(3) 0.054(3) Uani 1 1 d D . . H2A H 1.3333 0.1057 0.0306 0.065 Uiso 1 1 calc R . . C3 C 1.2267(6) 0.1771(6) -0.0073(3) 0.050(3) Uani 1 1 d D . . C4 C 1.2446(6) 0.1937(6) -0.0531(3) 0.057(3) Uani 1 1 d D . . C5 C 1.1950(7) 0.2656(7) -0.0786(4) 0.067(4) Uani 1 1 d D . . H5 H 1.1479 0.3042 -0.0667 0.080 Uiso 1 1 calc R . . C6 C 1.2126(9) 0.2827(8) -0.1211(4) 0.079(4) Uani 1 1 d D . . H6 H 1.1790 0.3331 -0.1379 0.095 Uiso 1 1 calc R . . C7 C 1.2804(8) 0.2247(10) -0.1389(4) 0.095(6) Uani 1 1 d D . . H7 H 1.2926 0.2353 -0.1681 0.114 Uiso 1 1 calc R . . C8 C 1.3299(9) 0.1517(10) -0.1139(4) 0.103(6) Uani 1 1 d D . . H8 H 1.3759 0.1122 -0.1260 0.123 Uiso 1 1 calc R . . C9 C 1.3120(7) 0.1362(8) -0.0709(4) 0.084(5) Uani 1 1 d D . . H9 H 1.3461 0.0864 -0.0537 0.100 Uiso 1 1 calc R . . O3 O 1.0316(4) 0.3089(4) 0.0903(3) 0.0478(18) Uani 1 1 d U . . O4 O 0.9012(5) 0.3971(4) 0.0792(2) 0.0478(18) Uani 1 1 d U . . C10 C 0.9742(8) 0.3778(7) 0.0869(4) 0.053(2) Uani 1 1 d U A . C11 C 0.9911(6) 0.4454(6) 0.0910(4) 0.069(3) Uani 1 1 d DU . . C12 C 0.9452(12) 0.4996(14) 0.1247(7) 0.078(6) Uiso 0.50 1 d PDU A 1 H12A H 0.9605 0.5411 0.1248 0.117 Uiso 0.50 1 calc PR A 1 H12B H 0.9579 0.4682 0.1538 0.117 Uiso 0.50 1 calc PR A 1 H12C H 0.8876 0.5248 0.1173 0.117 Uiso 0.50 1 calc PR A 1 C13 C 0.9622(14) 0.4952(15) 0.0448(5) 0.086(7) Uiso 0.50 1 d PDU A 1 H13A H 0.9699 0.5419 0.0436 0.130 Uiso 0.50 1 calc PR A 1 H13B H 0.9053 0.5131 0.0392 0.130 Uiso 0.50 1 calc PR A 1 H13C H 0.9934 0.4621 0.0225 0.130 Uiso 0.50 1 calc PR A 1 C14 C 1.0803(7) 0.4165(13) 0.0975(7) 0.048(5) Uiso 0.50 1 d PDU A 1 H14A H 1.0883 0.4621 0.1004 0.071 Uiso 0.50 1 calc PR A 1 H14B H 1.1079 0.3910 0.0721 0.071 Uiso 0.50 1 calc PR A 1 H14C H 1.1023 0.3778 0.1242 0.071 Uiso 0.50 1 calc PR A 1 C12' C 0.9856(15) 0.4432(18) 0.1415(5) 0.096(7) Uiso 0.50 1 d PDU A 2 H12D H 0.9952 0.4844 0.1511 0.143 Uiso 0.50 1 calc PR A 2 H12E H 1.0259 0.3905 0.1559 0.143 Uiso 0.50 1 calc PR A 2 H12F H 0.9320 0.4532 0.1493 0.143 Uiso 0.50 1 calc PR A 2 C13' C 0.9315(12) 0.5284(11) 0.0699(9) 0.093(7) Uiso 0.50 1 d PDU A 2 H13D H 0.9499 0.5658 0.0757 0.139 Uiso 0.50 1 calc PR A 2 H13E H 0.8791 0.5448 0.0822 0.139 Uiso 0.50 1 calc PR A 2 H13F H 0.9268 0.5286 0.0381 0.139 Uiso 0.50 1 calc PR A 2 C14' C 1.0759(8) 0.4226(15) 0.0799(8) 0.062(6) Uiso 0.50 1 d PDU A 2 H14D H 1.0856 0.4671 0.0832 0.093 Uiso 0.50 1 calc PR A 2 H14E H 1.0837 0.4107 0.0496 0.093 Uiso 0.50 1 calc PR A 2 H14F H 1.1135 0.3753 0.0999 0.093 Uiso 0.50 1 calc PR A 2 O5 O 0.9894(4) 0.2547(4) 0.0152(2) 0.0438(17) Uani 1 1 d DU . . O6 O 0.8566(4) 0.3150(4) 0.0241(2) 0.0393(16) Uani 1 1 d DU . . C15 C 0.9176(6) 0.2945(6) 0.0019(3) 0.039(2) Uani 1 1 d DU . . C16 C 0.8978(7) 0.3238(6) -0.0481(3) 0.057(3) Uani 1 1 d DU . . C17 C 0.8613(10) 0.2792(10) -0.0668(5) 0.094(4) Uani 1 1 d DU . . H17A H 0.8485 0.2972 -0.0983 0.141 Uiso 1 1 calc R . . H17B H 0.8121 0.2898 -0.0521 0.141 Uiso 1 1 calc R . . H17C H 0.8995 0.2217 -0.0621 0.141 Uiso 1 1 calc R . . C18 C 0.9734(7) 0.3101(8) -0.0719(4) 0.071(4) Uani 1 1 d DU . . H18A H 0.9956 0.3407 -0.0602 0.107 Uiso 1 1 calc R . . H18B H 0.9596 0.3278 -0.1034 0.107 Uiso 1 1 calc R . . H18C H 1.0133 0.2531 -0.0673 0.107 Uiso 1 1 calc R . . C19 C 0.8370(9) 0.4137(7) -0.0538(5) 0.092(5) Uani 1 1 d DU . . H19A H 0.8610 0.4425 -0.0418 0.139 Uiso 1 1 calc R . . H19B H 0.7889 0.4229 -0.0383 0.139 Uiso 1 1 calc R . . H19C H 0.8222 0.4332 -0.0851 0.139 Uiso 1 1 calc R . . N3 N 1.0265(5) 0.2166(4) 0.1883(2) 0.0470(19) Uani 1 1 d DU . . O7 O 1.1143(4) 0.1507(3) 0.1375(2) 0.0425(16) Uani 1 1 d DU . . C20 C 1.0904(6) 0.1987(5) 0.1670(3) 0.048(3) Uiso 0.60 1 d PDU B 1 N4 N 1.0182(8) 0.2681(6) 0.2168(4) 0.072(4) Uiso 0.60 1 d PDU B 1 H4 H 0.9791 0.2883 0.2346 0.087 Uiso 0.60 1 calc PR B 1 C21 C 1.1270(8) 0.2402(7) 0.1824(4) 0.066(5) Uiso 0.60 1 d PDU B 1 H21 H 1.1751 0.2383 0.1730 0.079 Uiso 0.60 1 calc PR B 1 C22 C 1.0797(9) 0.2833(6) 0.2132(4) 0.070(5) Uiso 0.60 1 d PDU B 1 C23 C 1.0889(6) 0.3344(5) 0.2418(2) 0.100(6) Uiso 0.60 1 d PGDU B 1 C24 C 1.1646(7) 0.3175(7) 0.2569(4) 0.101(7) Uiso 0.60 1 d PGDU B 1 H24 H 1.2107 0.2697 0.2512 0.121 Uiso 0.60 1 calc PR B 1 C25 C 1.1728(9) 0.3707(9) 0.2802(4) 0.121(8) Uiso 0.60 1 d PGDU B 1 H25 H 1.2245 0.3592 0.2905 0.145 Uiso 0.60 1 calc PR B 1 C26 C 1.1054(11) 0.4408(8) 0.2885(4) 0.131(8) Uiso 0.60 1 d PGDU B 1 H26 H 1.1110 0.4771 0.3044 0.157 Uiso 0.60 1 calc PR B 1 C27 C 1.0298(10) 0.4577(6) 0.2734(4) 0.130(8) Uiso 0.60 1 d PGDU B 1 H27 H 0.9837 0.5055 0.2791 0.156 Uiso 0.60 1 calc PR B 1 C28 C 1.0215(7) 0.4045(5) 0.2501(3) 0.117(7) Uiso 0.60 1 d PGDU B 1 H28 H 0.9698 0.4160 0.2398 0.141 Uiso 0.60 1 calc PR B 1 C20' C 1.0930(7) 0.1923(3) 0.1698(2) 0.046(4) Uiso 0.40 1 d PGDU B 2 N4' N 1.0230(5) 0.2608(5) 0.2202(3) 0.063(5) Uiso 0.40 1 d PGDU B 2 H4' H 0.9819 0.2862 0.2361 0.075 Uiso 0.40 1 calc PR B 2 C21' C 1.1376(5) 0.2224(4) 0.1888(2) 0.045(6) Uiso 0.40 1 d PGDU B 2 H21' H 1.1865 0.2176 0.1785 0.055 Uiso 0.40 1 calc PR B 2 C22' C 1.1018(5) 0.2583(4) 0.2231(2) 0.056(5) Uiso 0.40 1 d PGDU B 2 C23' C 1.1109(11) 0.3019(7) 0.2564(4) 0.070(6) Uiso 0.40 1 d PGDU B 2 C24' C 1.0972(13) 0.2873(11) 0.3002(5) 0.084(7) Uiso 0.40 1 d PGDU B 2 H24' H 1.0797 0.2497 0.3087 0.101 Uiso 0.40 1 calc PR B 2 C25' C 1.1091(15) 0.3276(12) 0.3313(4) 0.097(8) Uiso 0.40 1 d PGDU B 2 H25' H 1.0997 0.3175 0.3612 0.116 Uiso 0.40 1 calc PR B 2 C26' C 1.1348(14) 0.3825(10) 0.3188(5) 0.093(8) Uiso 0.40 1 d PGDU B 2 H26' H 1.1429 0.4101 0.3401 0.112 Uiso 0.40 1 calc PR B 2 C27' C 1.1485(14) 0.3972(12) 0.2751(6) 0.083(7) Uiso 0.40 1 d PGDU B 2 H27' H 1.1660 0.4348 0.2665 0.100 Uiso 0.40 1 calc PR B 2 C28' C 1.1366(13) 0.3569(10) 0.2439(5) 0.063(6) Uiso 0.40 1 d PGDU B 2 H28' H 1.1460 0.3669 0.2140 0.075 Uiso 0.40 1 calc PR B 2 N5 N 1.0611(5) 0.0904(6) 0.0671(3) 0.047(2) Uani 1 1 d . . . C29 C 1.0684(8) 0.0282(7) 0.0678(4) 0.057(3) Uani 1 1 d . B . C30 C 1.0809(12) -0.0545(9) 0.0685(6) 0.097(6) Uani 1 1 d . . . N6 N 0.7369(5) 0.4314(5) 0.0798(3) 0.043(2) Uani 1 1 d . . . N7 N 0.6696(5) 0.4343(5) 0.0956(3) 0.042(2) Uani 1 1 d . . . H7A H 0.6669 0.3917 0.1067 0.051 Uiso 1 1 calc R . . O8 O 0.7693(5) 0.5271(4) 0.0487(3) 0.067(3) Uani 1 1 d . . . H8A H 0.8160 0.4921 0.0579 0.101 Uiso 1 1 calc R . . C31 C 0.7167(7) 0.5065(6) 0.0662(4) 0.052(3) Uani 1 1 d . . . C32 C 0.6357(7) 0.5585(7) 0.0723(4) 0.059(3) Uani 1 1 d . . . H32 H 0.6070 0.6149 0.0644 0.070 Uiso 1 1 calc R . . C33 C 0.6059(7) 0.5107(6) 0.0923(4) 0.048(3) Uani 1 1 d . . . C34 C 0.5276(6) 0.5305(6) 0.1081(4) 0.045(3) Uani 1 1 d . . . C35 C 0.5143(7) 0.4754(6) 0.1353(4) 0.057(3) Uani 1 1 d . . . H35 H 0.5573 0.4229 0.1439 0.068 Uiso 1 1 calc R . . C36 C 0.4388(7) 0.4973(7) 0.1495(4) 0.060(3) Uani 1 1 d . . . H36 H 0.4307 0.4593 0.1681 0.072 Uiso 1 1 calc R . . C37 C 0.3751(7) 0.5725(7) 0.1376(4) 0.064(4) Uani 1 1 d . . . H37 H 0.3232 0.5868 0.1476 0.077 Uiso 1 1 calc R . . C38 C 0.3886(8) 0.6265(7) 0.1107(5) 0.069(4) Uani 1 1 d . . . H38 H 0.3453 0.6789 0.1021 0.083 Uiso 1 1 calc R . . C39 C 0.4627(8) 0.6067(7) 0.0963(4) 0.064(4) Uani 1 1 d . . . H39 H 0.4702 0.6454 0.0780 0.077 Uiso 1 1 calc R . . N8 N 0.7826(5) 0.2626(4) 0.0921(3) 0.037(2) Uani 1 1 d . . . O9 O 0.8220(4) 0.1972(4) 0.1628(2) 0.0337(15) Uani 1 1 d . . . N9 N 0.7640(5) 0.2436(5) 0.0547(3) 0.040(2) Uani 1 1 d . . . H9A H 0.7479 0.2762 0.0299 0.048 Uiso 1 1 calc R . . C40 C 0.8027(6) 0.1978(5) 0.1216(3) 0.031(2) Uani 1 1 d . B . C41 C 0.7980(6) 0.1387(5) 0.1026(3) 0.034(2) Uani 1 1 d . . . H41 H 0.8101 0.0872 0.1165 0.041 Uiso 1 1 calc R B . C42 C 0.7723(6) 0.1696(6) 0.0591(3) 0.037(2) Uani 1 1 d . B . C43 C 0.7566(7) 0.1355(6) 0.0235(4) 0.048(3) Uani 1 1 d . . . C44 C 0.7836(7) 0.0539(6) 0.0273(4) 0.051(3) Uani 1 1 d . B . H44 H 0.8120 0.0211 0.0536 0.061 Uiso 1 1 calc R . . C45 C 0.7706(8) 0.0194(7) -0.0057(4) 0.061(3) Uani 1 1 d . . . H45 H 0.7912 -0.0368 -0.0026 0.073 Uiso 1 1 calc R B . C46 C 0.7275(9) 0.0664(9) -0.0436(5) 0.076(4) Uani 1 1 d . B . H46 H 0.7183 0.0431 -0.0669 0.091 Uiso 1 1 calc R . . C47 C 0.6972(10) 0.1498(8) -0.0476(5) 0.080(4) Uani 1 1 d . . . H47 H 0.6657 0.1832 -0.0731 0.096 Uiso 1 1 calc R B . C48 C 0.7131(8) 0.1822(7) -0.0149(4) 0.064(4) Uani 1 1 d . B . H48 H 0.6942 0.2381 -0.0183 0.077 Uiso 1 1 calc R . . N10 N 0.7379(4) 0.3585(4) 0.1938(2) 0.0417(19) Uani 1 1 d DU . . O10 O 0.8524(4) 0.3307(4) 0.1567(2) 0.0424(16) Uani 1 1 d DU . . C49 C 0.7870(6) 0.3785(8) 0.1742(2) 0.043(3) Uiso 0.50 1 d PDU B 1 N11 N 0.6768(7) 0.4262(7) 0.2073(3) 0.044(4) Uiso 0.50 1 d PDU B 1 H11 H 0.6357 0.4280 0.2212 0.053 Uiso 0.50 1 calc PR B 1 C50 C 0.7575(8) 0.4611(8) 0.1754(4) 0.059(6) Uiso 0.50 1 d PDU B 1 H50 H 0.7819 0.4911 0.1635 0.070 Uiso 0.50 1 calc PR B 1 C51 C 0.6881(8) 0.4899(7) 0.1964(3) 0.053(5) Uiso 0.50 1 d PDU B 1 C52 C 0.6296(4) 0.5724(3) 0.2055(2) 0.057(5) Uiso 0.50 1 d PGDU B 1 C53 C 0.5793(5) 0.5844(5) 0.2401(3) 0.053(5) Uiso 0.50 1 d PGDU B 1 H53 H 0.5790 0.5400 0.2568 0.063 Uiso 0.50 1 calc PR B 1 C54 C 0.5294(5) 0.6613(5) 0.2501(3) 0.067(6) Uiso 0.50 1 d PGDU B 1 H54 H 0.4950 0.6694 0.2737 0.080 Uiso 0.50 1 calc PR B 1 C55 C 0.5299(6) 0.7262(4) 0.2256(4) 0.080(6) Uiso 0.50 1 d PGDU B 1 H55 H 0.4958 0.7788 0.2324 0.096 Uiso 0.50 1 calc PR B 1 C56 C 0.5802(7) 0.7143(3) 0.1910(4) 0.070(6) Uiso 0.50 1 d PGDU B 1 H56 H 0.5805 0.7586 0.1743 0.084 Uiso 0.50 1 calc PR B 1 C57 C 0.6301(6) 0.6374(4) 0.1810(3) 0.062(5) Uiso 0.50 1 d PGDU B 1 H57 H 0.6645 0.6292 0.1574 0.075 Uiso 0.50 1 calc PR B 1 C49' C 0.7897(4) 0.3778(4) 0.17588(18) 0.040(3) Uiso 0.50 1 d PGDU B 2 N11' N 0.6799(5) 0.4244(4) 0.2105(2) 0.047(4) Uiso 0.50 1 d PGDU B 2 H11' H 0.6388 0.4267 0.2247 0.056 Uiso 0.50 1 calc PR B 2 C50' C 0.7650(4) 0.4591(4) 0.1800(2) 0.049(6) Uiso 0.50 1 d PGDU B 2 H50' H 0.7909 0.4887 0.1698 0.059 Uiso 0.50 1 calc PR B 2 C51' C 0.6961(3) 0.4850(3) 0.20183(17) 0.051(5) Uiso 0.50 1 d PGDU B 2 C52' C 0.6434(7) 0.5626(7) 0.2182(4) 0.070(5) Uiso 0.50 1 d PGDU B 2 C53' C 0.5635(8) 0.5867(8) 0.2255(6) 0.058(5) Uiso 0.50 1 d PGDU B 2 H53' H 0.5423 0.5526 0.2211 0.070 Uiso 0.50 1 calc PR B 2 C54' C 0.5145(7) 0.6608(10) 0.2392(6) 0.077(6) Uiso 0.50 1 d PGDU B 2 H54' H 0.4598 0.6773 0.2442 0.093 Uiso 0.50 1 calc PR B 2 C55' C 0.5454(10) 0.7108(7) 0.2457(5) 0.104(7) Uiso 0.50 1 d PGDU B 2 H55' H 0.5119 0.7614 0.2550 0.125 Uiso 0.50 1 calc PR B 2 C56' C 0.6253(11) 0.6866(9) 0.2384(7) 0.106(7) Uiso 0.50 1 d PGDU B 2 H56' H 0.6465 0.7208 0.2428 0.127 Uiso 0.50 1 calc PR B 2 C57' C 0.6743(8) 0.6125(10) 0.2247(6) 0.094(7) Uiso 0.50 1 d PGDU B 2 H57' H 0.7290 0.5961 0.2197 0.113 Uiso 0.50 1 calc PR B 2 O11 O 0.8889(4) 0.0536(4) 0.2013(2) 0.0362(16) Uani 1 1 d . . . N12 N 0.9875(5) 0.0861(5) 0.1815(3) 0.0352(19) Uani 1 1 d . . . N13 N 1.0672(5) 0.0437(5) 0.1762(3) 0.038(2) Uani 1 1 d . B . H13 H 1.0970 0.0655 0.1679 0.046 Uiso 1 1 calc R . . C58 C 0.9654(6) 0.0310(6) 0.1939(3) 0.036(2) Uani 1 1 d . B . C59 C 1.0312(6) -0.0458(6) 0.1976(3) 0.038(2) Uani 1 1 d . . . H59 H 1.0317 -0.0948 0.2068 0.046 Uiso 1 1 calc R B . C60 C 1.0957(6) -0.0359(6) 0.1851(3) 0.040(3) Uani 1 1 d . B . C61 C 1.1794(6) -0.0941(6) 0.1814(3) 0.042(3) Uani 1 1 d . . . C62 C 1.2343(7) -0.0701(8) 0.1671(4) 0.056(3) Uani 1 1 d . B . H62 H 1.2170 -0.0148 0.1600 0.067 Uiso 1 1 calc R . . C63 C 1.3126(8) -0.1251(9) 0.1631(4) 0.068(4) Uani 1 1 d . . . H63 H 1.3492 -0.1080 0.1528 0.081 Uiso 1 1 calc R B . C64 C 1.3384(8) -0.2050(9) 0.1741(5) 0.077(4) Uani 1 1 d . B . H64 H 1.3930 -0.2432 0.1716 0.092 Uiso 1 1 calc R . . C65 C 1.2849(8) -0.2302(9) 0.1889(5) 0.078(4) Uani 1 1 d . . . H65 H 1.3026 -0.2857 0.1961 0.094 Uiso 1 1 calc R B . C66 C 1.2062(7) -0.1747(7) 0.1930(4) 0.055(3) Uani 1 1 d . B . H66 H 1.1700 -0.1918 0.2040 0.066 Uiso 1 1 calc R . . O12 O 0.9059(4) 0.2229(4) 0.2402(2) 0.0427(17) Uani 1 1 d . . . O13 O 0.8049(4) 0.1993(4) 0.2545(2) 0.0390(17) Uani 1 1 d . . . C67 C 0.8545(7) 0.2196(6) 0.2652(3) 0.043(3) Uani 1 1 d . B . C68 C 0.8519(7) 0.2414(6) 0.3113(4) 0.047(3) Uani 1 1 d . . . C69 C 0.7779(9) 0.3262(7) 0.3099(4) 0.073(4) Uani 1 1 d . B . H69A H 0.7732 0.3442 0.3388 0.110 Uiso 1 1 calc R . . H69B H 0.7293 0.3245 0.3020 0.110 Uiso 1 1 calc R . . H69C H 0.7844 0.3635 0.2880 0.110 Uiso 1 1 calc R . . C70 C 0.8418(9) 0.1836(7) 0.3450(4) 0.066(4) Uani 1 1 d . B . H70A H 0.8414 0.1989 0.3743 0.098 Uiso 1 1 calc R . . H70B H 0.8864 0.1293 0.3442 0.098 Uiso 1 1 calc R . . H70C H 0.7911 0.1851 0.3384 0.098 Uiso 1 1 calc R . . C71 C 0.9269(8) 0.2459(9) 0.3237(4) 0.073(4) Uani 1 1 d . B . H71A H 0.9237 0.2597 0.3536 0.109 Uiso 1 1 calc R . . H71B H 0.9302 0.2869 0.3032 0.109 Uiso 1 1 calc R . . H71C H 0.9748 0.1940 0.3222 0.109 Uiso 1 1 calc R . . O14 O 0.6418(4) 0.2848(4) 0.1495(2) 0.0483(19) Uani 1 1 d . . . O15 O 0.6926(4) 0.1716(4) 0.1920(2) 0.0419(17) Uani 1 1 d . . . C72 C 0.6418(6) 0.2196(6) 0.1608(4) 0.043(3) Uani 1 1 d . B . C73 C 0.5844(7) 0.2004(8) 0.1417(4) 0.062(3) Uani 1 1 d . . . C74 C 0.5537(10) 0.2474(10) 0.0955(5) 0.099(6) Uani 1 1 d . B . H74A H 0.5154 0.2342 0.0830 0.148 Uiso 1 1 calc R . . H74B H 0.5990 0.2329 0.0766 0.148 Uiso 1 1 calc R . . H74C H 0.5272 0.3049 0.0974 0.148 Uiso 1 1 calc R . . C75 C 0.5157(9) 0.2266(11) 0.1715(6) 0.099(6) Uani 1 1 d . B . H75A H 0.4755 0.2147 0.1603 0.149 Uiso 1 1 calc R . . H75B H 0.4913 0.2843 0.1725 0.149 Uiso 1 1 calc R . . H75C H 0.5355 0.1979 0.2012 0.149 Uiso 1 1 calc R . . C76 C 0.6208(8) 0.1120(7) 0.1391(5) 0.075(4) Uani 1 1 d . B . H76A H 0.5805 0.1016 0.1265 0.113 Uiso 1 1 calc R . . H76B H 0.6387 0.0822 0.1686 0.113 Uiso 1 1 calc R . . H76C H 0.6666 0.0948 0.1205 0.113 Uiso 1 1 calc R . . O16 O 0.6328(5) 0.3165(4) 0.2394(3) 0.054(2) Uani 1 1 d U . . O17 O 0.6474(5) 0.2104(4) 0.2859(3) 0.059(2) Uani 1 1 d U . . C77 C 0.6131(7) 0.2831(7) 0.2721(4) 0.054(2) Uani 1 1 d U B . C78 C 0.5368(6) 0.3371(5) 0.2950(3) 0.063(3) Uani 1 1 d DU . . C79 C 0.5169(15) 0.4242(8) 0.2848(7) 0.058(6) Uiso 0.55 1 d PDU B 1 H79A H 0.5117 0.4394 0.2529 0.086 Uiso 0.55 1 calc PR B 1 H79B H 0.5600 0.4306 0.2974 0.086 Uiso 0.55 1 calc PR B 1 H79C H 0.4663 0.4586 0.2976 0.086 Uiso 0.55 1 calc PR B 1 C80 C 0.4681(12) 0.3288(14) 0.2752(7) 0.070(6) Uiso 0.55 1 d PDU B 1 H80A H 0.4622 0.3451 0.2434 0.105 Uiso 0.55 1 calc PR B 1 H80B H 0.4180 0.3630 0.2884 0.105 Uiso 0.55 1 calc PR B 1 H80C H 0.4803 0.2730 0.2811 0.105 Uiso 0.55 1 calc PR B 1 C81 C 0.5441(15) 0.3129(13) 0.3441(4) 0.065(6) Uiso 0.55 1 d PDU B 1 H81A H 0.4939 0.3484 0.3569 0.098 Uiso 0.55 1 calc PR B 1 H81B H 0.5882 0.3172 0.3570 0.098 Uiso 0.55 1 calc PR B 1 H81C H 0.5548 0.2576 0.3502 0.098 Uiso 0.55 1 calc PR B 1 C79' C 0.4966(16) 0.4250(8) 0.2765(8) 0.050(8) Uiso 0.45 1 d PD B 2 H79D H 0.5351 0.4443 0.2780 0.075 Uiso 0.45 1 calc PR B 2 H79E H 0.4507 0.4557 0.2937 0.075 Uiso 0.45 1 calc PR B 2 H79F H 0.4781 0.4318 0.2458 0.075 Uiso 0.45 1 calc PR B 2 C80' C 0.4766(18) 0.3073(19) 0.2947(11) 0.123(17) Uiso 0.45 1 d PD B 2 H80D H 0.5032 0.2504 0.3063 0.185 Uiso 0.45 1 calc PR B 2 H80E H 0.4555 0.3148 0.2645 0.185 Uiso 0.45 1 calc PR B 2 H80F H 0.4325 0.3375 0.3130 0.185 Uiso 0.45 1 calc PR B 2 C81' C 0.5679(17) 0.3266(15) 0.3426(5) 0.062(8) Uiso 0.45 1 d PD B 2 H81D H 0.5944 0.2699 0.3546 0.093 Uiso 0.45 1 calc PR B 2 H81E H 0.5229 0.3572 0.3603 0.093 Uiso 0.45 1 calc PR B 2 H81F H 0.6064 0.3462 0.3432 0.093 Uiso 0.45 1 calc PR B 2 O18 O 0.6758(4) 0.0134(4) 0.2678(3) 0.052(2) Uani 1 1 d . . . O19 O 0.7341(4) -0.1063(4) 0.3096(3) 0.0495(19) Uani 1 1 d . . . C82 C 0.6768(7) -0.0504(8) 0.2851(4) 0.054(3) Uani 1 1 d . B . C83 C 0.6032(7) -0.0579(7) 0.2740(4) 0.076(4) Uani 1 1 d D . . C84 C 0.5910(18) -0.0509(18) 0.2246(5) 0.087(9) Uiso 0.50 1 d PD B 1 H84A H 0.6387 -0.0931 0.2131 0.131 Uiso 0.50 1 calc PR B 1 H84B H 0.5820 0.0015 0.2111 0.131 Uiso 0.50 1 calc PR B 1 H84C H 0.5443 -0.0565 0.2177 0.131 Uiso 0.50 1 calc PR B 1 C85 C 0.5297(17) 0.0049(17) 0.2930(10) 0.145(17) Uiso 0.50 1 d PD B 1 H85A H 0.4831 -0.0006 0.2855 0.217 Uiso 0.50 1 calc PR B 1 H85B H 0.5201 0.0582 0.2809 0.217 Uiso 0.50 1 calc PR B 1 H85C H 0.5381 -0.0023 0.3250 0.217 Uiso 0.50 1 calc PR B 1 C86 C 0.622(2) -0.1414(12) 0.2947(10) 0.135(15) Uiso 0.50 1 d PD B 1 H86A H 0.6703 -0.1816 0.2825 0.203 Uiso 0.50 1 calc PR B 1 H86B H 0.5769 -0.1496 0.2885 0.203 Uiso 0.50 1 calc PR B 1 H86C H 0.6313 -0.1464 0.3266 0.203 Uiso 0.50 1 calc PR B 1 C84' C 0.6174(18) -0.0993(15) 0.2332(6) 0.096(11) Uiso 0.50 1 d PD B 2 H84D H 0.6292 -0.0694 0.2090 0.145 Uiso 0.50 1 calc PR B 2 H84E H 0.5693 -0.1016 0.2249 0.145 Uiso 0.50 1 calc PR B 2 H84F H 0.6629 -0.1538 0.2392 0.145 Uiso 0.50 1 calc PR B 2 C85' C 0.5312(14) 0.0270(9) 0.2640(9) 0.088(9) Uiso 0.50 1 d PD B 2 H85D H 0.5424 0.0566 0.2394 0.132 Uiso 0.50 1 calc PR B 2 H85E H 0.5217 0.0546 0.2900 0.132 Uiso 0.50 1 calc PR B 2 H85F H 0.4834 0.0238 0.2561 0.132 Uiso 0.50 1 calc PR B 2 C86' C 0.5848(16) -0.1029(14) 0.3119(6) 0.077(8) Uiso 0.50 1 d PD B 2 H86D H 0.5368 -0.1057 0.3039 0.116 Uiso 0.50 1 calc PR B 2 H86E H 0.5752 -0.0751 0.3378 0.116 Uiso 0.50 1 calc PR B 2 H86F H 0.6303 -0.1572 0.3185 0.116 Uiso 0.50 1 calc PR B 2 O20 O 0.7732(4) 0.0075(4) 0.3473(2) 0.0367(16) Uani 1 1 d . . . O21 O 0.7878(5) -0.0933(5) 0.3931(2) 0.053(2) Uani 1 1 d . . . C87 C 0.7561(7) -0.0186(7) 0.3835(4) 0.047(3) Uani 1 1 d . B . C88 C 0.6947(8) 0.0384(8) 0.4112(4) 0.063(4) Uani 1 1 d . . . C89 C 0.7049(8) 0.1111(8) 0.4124(5) 0.073(4) Uani 1 1 d . B . H89A H 0.6644 0.1477 0.4305 0.109 Uiso 1 1 calc R . . H89B H 0.6984 0.1384 0.3825 0.109 Uiso 1 1 calc R . . H89C H 0.7586 0.0941 0.4250 0.109 Uiso 1 1 calc R . . C90 C 0.6117(9) 0.0637(10) 0.3893(6) 0.096(5) Uani 1 1 d . B . H90A H 0.5694 0.1014 0.4062 0.144 Uiso 1 1 calc R . . H90B H 0.6057 0.0164 0.3887 0.144 Uiso 1 1 calc R . . H90C H 0.6075 0.0894 0.3593 0.144 Uiso 1 1 calc R . . C91 C 0.7035(11) -0.0033(10) 0.4577(5) 0.099(6) Uani 1 1 d . B . H91A H 0.6635 0.0342 0.4757 0.148 Uiso 1 1 calc R . . H91B H 0.7574 -0.0215 0.4705 0.148 Uiso 1 1 calc R . . H91C H 0.6953 -0.0494 0.4570 0.148 Uiso 1 1 calc R . . O22 O 0.8600(4) -0.0862(3) 0.2682(2) 0.0344(15) Uani 1 1 d . . . O23 O 0.9847(4) -0.1831(4) 0.2638(2) 0.0341(15) Uani 1 1 d . . . C92 C 0.9144(6) -0.1396(5) 0.2488(3) 0.033(2) Uani 1 1 d . B . C93 C 0.8892(6) -0.1542(6) 0.2055(4) 0.045(3) Uani 1 1 d . . . C94 C 0.8713(9) -0.2224(8) 0.2175(5) 0.076(4) Uani 1 1 d . B . H94A H 0.8546 -0.2350 0.1908 0.113 Uiso 1 1 calc R . . H94B H 0.8282 -0.2064 0.2379 0.113 Uiso 1 1 calc R . . H94C H 0.9196 -0.2697 0.2314 0.113 Uiso 1 1 calc R . . C95 C 0.8139(7) -0.0805(7) 0.1832(4) 0.058(3) Uani 1 1 d . B . H95A H 0.7999 -0.0926 0.1556 0.087 Uiso 1 1 calc R . . H95B H 0.8244 -0.0356 0.1772 0.087 Uiso 1 1 calc R . . H95C H 0.7694 -0.0663 0.2026 0.087 Uiso 1 1 calc R . . C96 C 0.9560(8) -0.1803(8) 0.1730(4) 0.068(4) Uani 1 1 d . B . H96A H 0.9370 -0.1890 0.1458 0.102 Uiso 1 1 calc R . . H96B H 1.0030 -0.2300 0.1859 0.102 Uiso 1 1 calc R . . H96C H 0.9708 -0.1384 0.1666 0.102 Uiso 1 1 calc R . . O24 O 0.9364(4) 0.0084(4) 0.3067(2) 0.0359(16) Uani 1 1 d . . . N14 N 1.0643(5) -0.0993(5) 0.3069(3) 0.037(2) Uani 1 1 d . . . N15 N 1.1378(5) -0.1070(5) 0.2987(3) 0.042(2) Uani 1 1 d . B . H15 H 1.1822 -0.1533 0.2998 0.050 Uiso 1 1 calc R . . C97 C 1.0141(6) -0.0197(6) 0.3005(3) 0.035(2) Uani 1 1 d . B . C98 C 1.0555(6) 0.0220(7) 0.2893(3) 0.043(3) Uani 1 1 d . . . H98 H 1.0337 0.0784 0.2833 0.052 Uiso 1 1 calc R B . C99 C 1.1344(7) -0.0355(7) 0.2888(4) 0.046(3) Uani 1 1 d . B . C100 C 1.2060(7) -0.0293(8) 0.2793(4) 0.061(3) Uani 1 1 d . . . C101 C 1.1996(9) 0.0433(10) 0.2632(6) 0.088(5) Uani 1 1 d . B . H101 H 1.1483 0.0898 0.2583 0.106 Uiso 1 1 calc R . . C102 C 1.2669(11) 0.0483(12) 0.2543(7) 0.122(8) Uani 1 1 d . . . H102 H 1.2616 0.0989 0.2436 0.146 Uiso 1 1 calc R B . C103 C 1.3399(11) -0.0154(15) 0.2599(8) 0.129(8) Uani 1 1 d . B . H103 H 1.3861 -0.0104 0.2538 0.154 Uiso 1 1 calc R . . C104 C 1.3470(10) -0.0873(13) 0.2746(7) 0.113(7) Uani 1 1 d . . . H104 H 1.3992 -0.1328 0.2784 0.136 Uiso 1 1 calc R B . C105 C 1.2828(7) -0.0976(9) 0.2843(5) 0.077(4) Uani 1 1 d . B . H105 H 1.2896 -0.1491 0.2941 0.092 Uiso 1 1 calc R . . N16 N 0.9759(5) -0.1772(5) 0.4229(3) 0.045(2) Uani 1 1 d . B . N17 N 0.9695(6) -0.1551(5) 0.4636(3) 0.052(2) Uani 1 1 d . . . H17 H 0.9861 -0.1891 0.4880 0.062 Uiso 1 1 calc R E . O25 O 0.9404(4) -0.1120(4) 0.3524(2) 0.0358(16) Uani 1 1 d . . . C106 C 0.9443(6) -0.1089(6) 0.3959(3) 0.037(2) Uani 1 1 d . B . C107 C 0.9188(6) -0.0445(7) 0.4187(3) 0.042(3) Uani 1 1 d . . . H107 H 0.8949 0.0102 0.4066 0.051 Uiso 1 1 calc R B . C108 C 0.9346(6) -0.0750(7) 0.4627(4) 0.046(3) Uani 1 1 d . B . C109 C 0.9214(7) -0.0370(7) 0.5025(4) 0.051(3) Uani 1 1 d . . . C110 C 0.8961(7) 0.0433(8) 0.5002(4) 0.058(3) Uani 1 1 d . B . H110 H 0.8838 0.0750 0.4723 0.070 Uiso 1 1 calc R . . C111 C 0.8884(8) 0.0786(8) 0.5378(5) 0.066(4) Uani 1 1 d . . . H111 H 0.8695 0.1345 0.5356 0.079 Uiso 1 1 calc R B . C112 C 0.9081(8) 0.0335(9) 0.5786(5) 0.072(4) Uani 1 1 d . B . H112 H 0.9031 0.0575 0.6045 0.086 Uiso 1 1 calc R . . C113 C 0.9348(9) -0.0461(9) 0.5807(4) 0.077(4) Uani 1 1 d . . . H113 H 0.9490 -0.0778 0.6087 0.092 Uiso 1 1 calc R B . C114 C 0.9418(9) -0.0818(8) 0.5441(4) 0.075(4) Uani 1 1 d . B . H114 H 0.9607 -0.1377 0.5468 0.090 Uiso 1 1 calc R . . N18 N 0.8923(4) -0.2330(4) 0.3348(2) 0.0443(19) Uani 1 1 d DU . . O26 O 1.0273(4) -0.2855(4) 0.3488(2) 0.0449(17) Uani 1 1 d DU B . C115 C 0.9637(5) -0.2865(6) 0.34190(14) 0.047(4) Uiso 0.50 1 d PDU B 1 N19 N 0.8435(8) -0.2635(9) 0.3293(3) 0.053(4) Uiso 0.50 1 d PDU B 1 H19 H 0.7911 -0.2356 0.3242 0.064 Uiso 0.50 1 calc PR B 1 C116 C 0.9638(9) -0.3601(7) 0.3408(3) 0.065(7) Uiso 0.50 1 d PDU B 1 C117 C 0.8888(9) -0.3452(9) 0.3331(3) 0.067(6) Uiso 0.50 1 d PDU B 1 C118 C 0.8370(6) -0.3865(6) 0.3337(3) 0.097(7) Uiso 0.50 1 d PGDU B 1 C119 C 0.8633(8) -0.4620(6) 0.3568(4) 0.100(7) Uiso 0.50 1 d PGDU B 1 H119 H 0.9049 -0.4827 0.3793 0.120 Uiso 0.50 1 calc PR B 1 C120 C 0.8287(10) -0.5074(8) 0.3470(5) 0.114(8) Uiso 0.50 1 d PGDU B 1 H120 H 0.8467 -0.5590 0.3628 0.137 Uiso 0.50 1 calc PR B 1 C121 C 0.7679(10) -0.4771(10) 0.3141(5) 0.143(9) Uiso 0.50 1 d PGDU B 1 H121 H 0.7442 -0.5081 0.3074 0.171 Uiso 0.50 1 calc PR B 1 C122 C 0.7416(9) -0.4016(10) 0.2910(4) 0.143(9) Uiso 0.50 1 d PGDU B 1 H122 H 0.7000 -0.3810 0.2686 0.171 Uiso 0.50 1 calc PR B 1 C123 C 0.7762(7) -0.3563(8) 0.3008(3) 0.126(8) Uiso 0.50 1 d PGDU B 1 H123 H 0.7582 -0.3047 0.2850 0.151 Uiso 0.50 1 calc PR B 1 C11A C 0.9653(5) -0.2915(5) 0.34225(15) 0.041(3) Uiso 0.50 1 d PGDU B 2 N19A N 0.8418(4) -0.2626(4) 0.3288(3) 0.054(4) Uiso 0.50 1 d PGDU B 2 H19A H 0.7898 -0.2340 0.3225 0.064 Uiso 0.50 1 calc PR B 2 C11B C 0.9631(4) -0.3625(5) 0.3422(2) 0.056(6) Uiso 0.50 1 d PGDU B 2 H11B H 1.0073 -0.4154 0.3467 0.067 Uiso 0.50 1 calc PR B 2 C11C C 0.8841(4) -0.3407(4) 0.33415(18) 0.062(6) Uiso 0.50 1 d PGDU B 2 C11D C 0.8493(11) -0.3933(11) 0.3294(4) 0.096(7) Uiso 0.50 1 d PGDU B 2 C11E C 0.7752(11) -0.3745(11) 0.3459(7) 0.109(8) Uiso 0.50 1 d PGDU B 2 H11E H 0.7464 -0.3275 0.3595 0.131 Uiso 0.50 1 calc PR B 2 C12F C 0.7431(12) -0.4245(16) 0.3424(7) 0.131(9) Uiso 0.50 1 d PGDU B 2 H12F H 0.6924 -0.4117 0.3537 0.158 Uiso 0.50 1 calc PR B 2 C12H C 0.7851(17) -0.4933(15) 0.3225(6) 0.151(9) Uiso 0.50 1 d PGDU B 2 H12H H 0.7632 -0.5275 0.3201 0.181 Uiso 0.50 1 calc PR B 2 C12I C 0.8592(16) -0.5121(11) 0.3060(8) 0.146(9) Uiso 0.50 1 d PGDU B 2 H12I H 0.8879 -0.5592 0.2923 0.175 Uiso 0.50 1 calc PR B 2 C12J C 0.8913(11) -0.4621(12) 0.3094(7) 0.129(8) Uiso 0.50 1 d PGDU B 2 H12J H 0.9420 -0.4750 0.2981 0.155 Uiso 0.50 1 calc PR B 2 N20 N 1.1444(5) -0.2727(5) 0.2900(3) 0.036(2) Uani 1 1 d . . . N21 N 1.1327(5) -0.3173(5) 0.2633(3) 0.040(2) Uani 1 1 d . B . H21A H 1.0852 -0.3097 0.2550 0.048 Uiso 1 1 calc R . . O28 O 1.2546(4) -0.2727(4) 0.3192(2) 0.0449(18) Uani 1 1 d . B . C124 C 1.2232(6) -0.3031(6) 0.2946(3) 0.040(3) Uani 1 1 d . B . C125 C 1.2625(6) -0.3670(6) 0.2696(3) 0.039(2) Uani 1 1 d . . . H125 H 1.3185 -0.3979 0.2664 0.047 Uiso 1 1 calc R B . C126 C 1.2022(6) -0.3746(6) 0.2510(3) 0.038(2) Uani 1 1 d . B . C127 C 1.2059(7) -0.4335(6) 0.2237(4) 0.045(3) Uani 1 1 d . . . C128 C 1.2767(8) -0.5009(7) 0.2189(5) 0.063(4) Uani 1 1 d . B . H128 H 1.3242 -0.5092 0.2337 0.076 Uiso 1 1 calc R . . C129 C 1.2817(9) -0.5574(8) 0.1933(5) 0.072(4) Uani 1 1 d . . . H129 H 1.3321 -0.6027 0.1901 0.087 Uiso 1 1 calc R B . C130 C 1.2144(10) -0.5479(8) 0.1728(5) 0.070(4) Uani 1 1 d . B . H130 H 1.2170 -0.5869 0.1557 0.084 Uiso 1 1 calc R . . C131 C 1.1416(9) -0.4799(8) 0.1773(5) 0.072(4) Uani 1 1 d . . . H131 H 1.0937 -0.4721 0.1634 0.087 Uiso 1 1 calc R B . C132 C 1.1394(8) -0.4240(7) 0.2019(4) 0.066(4) Uani 1 1 d . B . H132 H 1.0896 -0.3770 0.2039 0.079 Uiso 1 1 calc R . . O29 O 1.2500(5) -0.3968(5) 0.3767(3) 0.070(2) Uani 1 1 d DU C . O30 O 1.1540(5) -0.4091(5) 0.4123(3) 0.061(2) Uani 1 1 d DU C . C133 C 1.2216(12) -0.4356(9) 0.3958(11) 0.057(3) Uiso 0.50 1 d PDU C 1 C134 C 1.2808(10) -0.5259(9) 0.3952(6) 0.063(5) Uiso 0.50 1 d PDU C 1 C135 C 1.2477(15) -0.5748(14) 0.4203(8) 0.082(7) Uiso 0.50 1 d PDU C 1 H13G H 1.2390 -0.5618 0.4504 0.124 Uiso 0.50 1 calc PR C 1 H13H H 1.2861 -0.6318 0.4208 0.124 Uiso 0.50 1 calc PR C 1 H13I H 1.1967 -0.5623 0.4058 0.124 Uiso 0.50 1 calc PR C 1 C136 C 1.2950(16) -0.5453(16) 0.3482(6) 0.075(7) Uiso 0.50 1 d PDU C 1 H13J H 1.3163 -0.5133 0.3324 0.113 Uiso 0.50 1 calc PR C 1 H13K H 1.2442 -0.5329 0.3335 0.113 Uiso 0.50 1 calc PR C 1 H13L H 1.3335 -0.6023 0.3485 0.113 Uiso 0.50 1 calc PR C 1 C137 C 1.3615(13) -0.5472(19) 0.4174(9) 0.115(10) Uiso 0.50 1 d PDU C 1 H13M H 1.3834 -0.5161 0.4012 0.173 Uiso 0.50 1 calc PR C 1 H13N H 1.3990 -0.6044 0.4176 0.173 Uiso 0.50 1 calc PR C 1 H13O H 1.3537 -0.5346 0.4477 0.173 Uiso 0.50 1 calc PR C 1 C13A C 1.2168(13) -0.4363(10) 0.3912(11) 0.058(3) Uiso 0.50 1 d PDU C 2 C13B C 1.2521(11) -0.5262(9) 0.3858(6) 0.067(5) Uiso 0.50 1 d PDU C 2 C13C C 1.2005(17) -0.5610(18) 0.4042(10) 0.118(10) Uiso 0.50 1 d PDU C 2 H13P H 1.1965 -0.5577 0.4358 0.176 Uiso 0.50 1 calc PR C 2 H13Q H 1.2248 -0.6170 0.3992 0.176 Uiso 0.50 1 calc PR C 2 H13R H 1.1468 -0.5306 0.3895 0.176 Uiso 0.50 1 calc PR C 2 C13D C 1.2598(18) -0.5331(19) 0.3369(6) 0.097(9) Uiso 0.50 1 d PDU C 2 H13S H 1.2912 -0.5086 0.3247 0.145 Uiso 0.50 1 calc PR C 2 H13T H 1.2063 -0.5055 0.3219 0.145 Uiso 0.50 1 calc PR C 2 H13U H 1.2869 -0.5896 0.3326 0.145 Uiso 0.50 1 calc PR C 2 C13E C 1.3353(13) -0.5722(18) 0.4092(9) 0.122(9) Uiso 0.50 1 d PDU C 2 H13V H 1.3684 -0.5495 0.3973 0.183 Uiso 0.50 1 calc PR C 2 H13W H 1.3603 -0.6286 0.4047 0.183 Uiso 0.50 1 calc PR C 2 H13$ H 1.3305 -0.5680 0.4407 0.183 Uiso 0.50 1 calc PR C 2 O31 O 1.2388(6) -0.3138(7) 0.4535(3) 0.090(3) Uani 1 1 d U E . O32 O 1.1193(5) -0.2982(5) 0.4721(3) 0.061(2) Uani 1 1 d U E . C138 C 1.1881(9) -0.3166(9) 0.4801(4) 0.074(3) Uani 1 1 d U . . C139 C 1.2207(7) -0.3462(7) 0.5294(4) 0.090(4) Uani 1 1 d DU D . C140 C 1.3009(11) -0.3504(16) 0.5369(11) 0.099(8) Uiso 0.50 1 d PDU D 1 H14G H 1.3400 -0.3872 0.5183 0.149 Uiso 0.50 1 calc PR D 1 H14H H 1.3195 -0.3696 0.5678 0.149 Uiso 0.50 1 calc PR D 1 H14I H 1.2949 -0.2970 0.5293 0.149 Uiso 0.50 1 calc PR D 1 C141 C 1.1592(14) -0.2905(14) 0.5581(10) 0.090(7) Uiso 0.50 1 d PDU D 1 H14J H 1.1080 -0.2892 0.5531 0.135 Uiso 0.50 1 calc PR D 1 H14K H 1.1518 -0.2366 0.5507 0.135 Uiso 0.50 1 calc PR D 1 H14L H 1.1778 -0.3098 0.5890 0.135 Uiso 0.50 1 calc PR D 1 C142 C 1.2299(15) -0.4293(10) 0.5385(10) 0.076(7) Uiso 0.50 1 d PDU D 1 H14M H 1.1782 -0.4262 0.5325 0.114 Uiso 0.50 1 calc PR D 1 H14N H 1.2479 -0.4508 0.5693 0.114 Uiso 0.50 1 calc PR D 1 H14O H 1.2695 -0.4644 0.5195 0.114 Uiso 0.50 1 calc PR D 1 C14A C 1.2736(14) -0.3133(16) 0.5419(11) 0.102(8) Uiso 0.50 1 d PDU D 2 H14P H 1.2421 -0.2548 0.5392 0.152 Uiso 0.50 1 calc PR D 2 H14Q H 1.3179 -0.3288 0.5222 0.152 Uiso 0.50 1 calc PR D 2 H14R H 1.2952 -0.3348 0.5722 0.152 Uiso 0.50 1 calc PR D 2 C14B C 1.1494(13) -0.3199(16) 0.5588(10) 0.091(7) Uiso 0.50 1 d PDU D 2 H14S H 1.1148 -0.3407 0.5500 0.137 Uiso 0.50 1 calc PR D 2 H14T H 1.1187 -0.2613 0.5556 0.137 Uiso 0.50 1 calc PR D 2 H14U H 1.1691 -0.3408 0.5894 0.137 Uiso 0.50 1 calc PR D 2 C14C C 1.2666(15) -0.4367(9) 0.5338(11) 0.095(8) Uiso 0.50 1 d PDU D 2 H14V H 1.2303 -0.4564 0.5266 0.142 Uiso 0.50 1 calc PR D 2 H14W H 1.2890 -0.4583 0.5640 0.142 Uiso 0.50 1 calc PR D 2 H14$ H 1.3102 -0.4539 0.5137 0.142 Uiso 0.50 1 calc PR D 2 O33 O 1.3658(8) -0.3490(8) 0.3975(4) 0.066(3) Uiso 0.70 1 d PU E 1 O34 O 1.4021(8) -0.3343(9) 0.3293(5) 0.077(4) Uiso 0.70 1 d PU E 1 H34 H 1.3531 -0.3152 0.3223 0.115 Uiso 0.70 1 calc PR E 1 C143 C 1.4154(13) -0.3588(13) 0.3722(7) 0.075(5) Uiso 0.70 1 d PU E 1 C144 C 1.5037(15) -0.3959(15) 0.3894(9) 0.096(6) Uiso 0.70 1 d PU E 1 C145 C 1.5568(14) -0.4608(14) 0.3630(8) 0.094(7) Uiso 0.70 1 d PU E 1 H14$ H 1.5528 -0.4380 0.3323 0.141 Uiso 0.70 1 calc PR E 1 H14 H 1.5400 -0.5014 0.3648 0.141 Uiso 0.70 1 calc PR E 1 H14G H 1.6125 -0.4856 0.3747 0.141 Uiso 0.70 1 calc PR E 1 C146 C 1.5074(19) -0.415(2) 0.4370(11) 0.142(10) Uiso 0.70 1 d PU E 1 H14$ H 1.4719 -0.3663 0.4499 0.213 Uiso 0.70 1 calc PR E 1 H14 H 1.5626 -0.4365 0.4488 0.213 Uiso 0.70 1 calc PR E 1 H14G H 1.4902 -0.4548 0.4443 0.213 Uiso 0.70 1 calc PR E 1 C147 C 1.532(2) -0.325(2) 0.3761(14) 0.187(16) Uiso 0.70 1 d P E 1 H14$ H 1.5298 -0.3120 0.3441 0.280 Uiso 0.70 1 calc PR E 1 H14 H 1.5874 -0.3451 0.3879 0.280 Uiso 0.70 1 calc PR E 1 H14G H 1.4962 -0.2760 0.3889 0.280 Uiso 0.70 1 calc PR E 1 N25 N 1.3579(15) -0.3868(15) 0.3994(8) 0.050(8) Uiso 0.30 1 d PD E 2 O39 O 1.4086(13) -0.3776(13) 0.3326(6) 0.037(6) Uiso 0.30 1 d PD E 2 H39A H 1.3647 -0.3347 0.3287 0.055 Uiso 0.30 1 calc PR E 2 C164 C 1.413(2) -0.4154(18) 0.3712(9) 0.077(14) Uiso 0.30 1 d PD E 2 N26 N 1.3819(16) -0.4428(15) 0.4357(8) 0.064(9) Uiso 0.30 1 d PD E 2 H26A H 1.3542 -0.4378 0.4592 0.077 Uiso 0.30 1 calc PR E 2 C165 C 1.4738(19) -0.4921(18) 0.3897(10) 0.086(15) Uiso 0.30 1 d PD E 2 H165 H 1.5202 -0.5266 0.3756 0.103 Uiso 0.30 1 calc PR E 2 C166 C 1.4549(19) -0.5079(16) 0.4308(9) 0.081(14) Uiso 0.30 1 d PD E 2 C167 C 1.4866(18) -0.5790(13) 0.4654(7) 0.064(11) Uiso 0.30 1 d PGD E 2 C168 C 1.535(2) -0.6566(15) 0.4558(9) 0.14(3) Uiso 0.30 1 d PGD E 2 H168 H 1.5490 -0.6658 0.4266 0.165 Uiso 0.30 1 calc PR E 2 C169 C 1.561(2) -0.7208(12) 0.4891(12) 0.100(18) Uiso 0.30 1 d PGD E 2 H169 H 1.5942 -0.7738 0.4825 0.120 Uiso 0.30 1 calc PR E 2 C170 C 1.540(2) -0.7074(17) 0.5319(11) 0.14(3) Uiso 0.30 1 d PGD E 2 H170 H 1.5587 -0.7512 0.5547 0.172 Uiso 0.30 1 calc PR E 2 C171 C 1.492(2) -0.630(2) 0.5415(7) 0.090(16) Uiso 0.30 1 d PGD E 2 H171 H 1.4780 -0.6207 0.5708 0.108 Uiso 0.30 1 calc PR E 2 C172 C 1.4655(18) -0.5657(15) 0.5083(8) 0.080(14) Uiso 0.30 1 d PGD E 2 H172 H 1.4327 -0.5126 0.5148 0.096 Uiso 0.30 1 calc PR E 2 O37 O 1.0825(7) -0.4662(6) 0.4644(4) 0.115(4) Uani 1 1 d U E . H37A H 1.1148 -0.4501 0.4569 0.173 Uiso 1 1 calc R . . N22 N 0.9929(7) -0.3320(6) 0.4409(4) 0.070(3) Uani 1 1 d U E . N23 N 0.9112(7) -0.2879(6) 0.4373(3) 0.062(2) Uani 1 1 d U . . H23 H 0.8852 -0.2367 0.4269 0.075 Uiso 1 1 calc R E . C153 C 1.0057(10) -0.4042(9) 0.4567(5) 0.091(4) Uani 1 1 d U . . C154 C 0.9352(10) -0.4062(9) 0.4645(5) 0.094(4) Uani 1 1 d U E . H154 H 0.9301 -0.4509 0.4766 0.113 Uiso 1 1 calc R . . C155 C 0.8743(9) -0.3295(8) 0.4509(5) 0.076(3) Uani 1 1 d U E . C156 C 0.7900(10) -0.2998(9) 0.4481(5) 0.086(3) Uani 1 1 d U . . C157 C 0.7322(10) -0.2200(9) 0.4323(6) 0.092(4) Uani 1 1 d U E . H157 H 0.7505 -0.1836 0.4224 0.110 Uiso 1 1 calc R . . C158 C 0.6514(11) -0.1923(11) 0.4305(6) 0.102(4) Uani 1 1 d U . . H158 H 0.6148 -0.1388 0.4185 0.123 Uiso 1 1 calc R E . C159 C 0.6244(11) -0.2439(11) 0.4465(6) 0.108(4) Uani 1 1 d U E . H159 H 0.5685 -0.2258 0.4469 0.130 Uiso 1 1 calc R . . C160 C 0.6789(11) -0.3221(11) 0.4621(6) 0.109(4) Uani 1 1 d U . . H160 H 0.6595 -0.3574 0.4725 0.130 Uiso 1 1 calc R E . C161 C 0.7595(10) -0.3508(10) 0.4630(6) 0.098(4) Uani 1 1 d U E . H161 H 0.7952 -0.4052 0.4738 0.117 Uiso 1 1 calc R . . N24 N 1.2530(6) -0.1919(8) 0.3932(4) 0.071(3) Uani 1 1 d . E . C162 C 1.2750(12) -0.1527(15) 0.4027(8) 0.126(8) Uani 1 1 d . . . C163 C 1.2918(15) -0.0858(17) 0.4039(8) 0.151(10) Uani 1 1 d . E . N11S N 0.6488(8) 0.3941(8) -0.0051(4) 0.088(4) Uiso 1 1 d D . . C11S C 0.6166(9) 0.4618(9) -0.0171(5) 0.077(4) Uiso 1 1 d D . . C12S C 0.5757(11) 0.5467(10) -0.0341(6) 0.108(6) Uiso 1 1 d D . . N21S N 1.2784(15) 0.3269(15) 0.0315(8) 0.084(7) Uiso 0.50 1 d PD . . C21S C 1.300(2) 0.306(2) 0.0687(9) 0.093(10) Uiso 0.50 1 d PD . . C22S C 1.308(2) 0.2744(19) 0.1149(9) 0.092(10) Uiso 0.50 1 d PD . . N31S N 0.526(2) 0.7537(18) 0.0191(12) 0.050(9) Uiso 0.25 1 d PDU . . C31S C 0.496(3) 0.8227(19) 0.0137(16) 0.056(10) Uiso 0.25 1 d PDU . . C32S C 0.469(3) 0.908(2) 0.0100(18) 0.065(12) Uiso 0.25 1 d PDU . . N41S N 0.492(3) 0.874(2) 0.1567(15) 0.133(13) Uiso 0.40 1 d PDU F 2 C41S C 0.525(3) 0.809(2) 0.1471(16) 0.105(11) Uiso 0.40 1 d PDU F 2 C42S C 0.565(2) 0.730(2) 0.1331(14) 0.095(11) Uiso 0.40 1 d PDU F 2 O1WA O 1.4063(16) 0.0843(16) 0.1518(9) 0.039(7) Uiso 0.25 1 d P G 1 O1WB O 1.436(2) 0.058(2) 0.1236(13) 0.073(10) Uiso 0.25 1 d P H 2 O2WA O 0.9547(19) -0.272(2) 0.5466(11) 0.057(8) Uiso 0.25 1 d P I 1 O2WB O 0.951(2) -0.317(3) 0.5604(15) 0.089(12) Uiso 0.25 1 d P J 2 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 Ba1 0.0390(4) 0.0273(3) 0.0388(4) 0.0026(3) 0.0041(3) -0.0136(3) Ni1 0.0430(8) 0.0323(7) 0.0387(8) -0.0029(6) 0.0074(6) -0.0189(6) Ni2 0.0429(8) 0.0235(6) 0.0377(8) -0.0004(6) 0.0051(6) -0.0153(6) Ni3 0.0431(8) 0.0283(7) 0.0326(7) -0.0028(6) 0.0035(6) -0.0179(6) Ni4 0.0455(8) 0.0268(7) 0.0371(8) -0.0012(6) 0.0076(6) -0.0133(6) Ni5 0.0422(8) 0.0300(7) 0.0390(8) 0.0018(6) 0.0038(6) -0.0189(6) Ni6 0.0365(7) 0.0303(7) 0.0287(7) -0.0013(5) 0.0027(5) -0.0112(6) Ni7 0.0433(9) 0.0680(10) 0.0361(9) -0.0050(8) -0.0048(7) -0.0078(8) Ni8 0.0559(9) 0.0374(8) 0.0325(8) 0.0045(6) 0.0029(7) -0.0104(7) O1 0.031(4) 0.017(3) 0.037(4) 0.000(3) 0.001(3) -0.006(3) O27 0.040(4) 0.043(4) 0.030(4) 0.000(3) 0.003(3) -0.009(3) N1 0.056(6) 0.039(5) 0.044(6) -0.004(4) 0.010(5) -0.028(5) O2 0.051(5) 0.066(5) 0.056(6) 0.004(5) -0.002(4) -0.027(4) C1 0.054(8) 0.050(7) 0.052(8) -0.010(6) 0.015(6) -0.034(6) N2 0.051(6) 0.054(6) 0.039(6) -0.005(5) 0.007(4) -0.028(5) C2 0.047(7) 0.058(7) 0.060(8) -0.006(6) 0.003(6) -0.029(6) C3 0.052(7) 0.058(7) 0.051(7) -0.014(6) 0.017(6) -0.034(6) C4 0.053(8) 0.070(8) 0.058(8) -0.009(7) 0.013(6) -0.038(7) C5 0.076(9) 0.063(8) 0.060(9) -0.006(7) 0.019(7) -0.034(7) C6 0.097(12) 0.080(10) 0.057(9) -0.006(8) 0.022(8) -0.041(9) C7 0.089(12) 0.165(18) 0.057(10) 0.004(11) 0.006(9) -0.086(13) C8 0.065(10) 0.153(17) 0.069(11) -0.016(11) 0.024(9) -0.038(11) C9 0.055(9) 0.104(12) 0.066(10) -0.008(9) 0.015(7) -0.021(8) O3 0.054(4) 0.036(4) 0.059(5) -0.005(3) 0.005(4) -0.026(3) O4 0.062(5) 0.033(4) 0.050(4) 0.006(3) 0.001(4) -0.027(4) C10 0.065(5) 0.041(4) 0.059(5) -0.002(4) 0.006(5) -0.031(4) C11 0.074(5) 0.058(5) 0.089(6) -0.006(5) 0.001(5) -0.043(4) O5 0.045(4) 0.042(4) 0.040(4) -0.003(3) 0.007(3) -0.019(3) O6 0.036(4) 0.037(4) 0.040(4) 0.007(3) 0.002(3) -0.017(3) C15 0.052(5) 0.033(4) 0.038(4) -0.003(4) 0.005(4) -0.027(4) C16 0.076(6) 0.056(5) 0.037(5) 0.004(5) 0.006(5) -0.033(5) C17 0.118(11) 0.129(11) 0.057(8) -0.007(8) -0.011(8) -0.078(9) C18 0.081(8) 0.077(8) 0.038(7) 0.008(6) 0.006(6) -0.028(7) C19 0.095(10) 0.068(8) 0.061(9) 0.030(7) 0.014(7) -0.007(7) N3 0.055(4) 0.052(4) 0.049(4) -0.017(3) 0.007(3) -0.036(3) O7 0.047(4) 0.039(3) 0.042(4) -0.001(3) 0.005(3) -0.023(3) N5 0.051(6) 0.042(6) 0.052(6) -0.010(5) 0.011(5) -0.026(5) C29 0.070(9) 0.045(7) 0.059(8) -0.013(6) 0.013(6) -0.030(6) C30 0.164(17) 0.061(9) 0.093(12) -0.019(9) 0.024(11) -0.075(11) N6 0.048(6) 0.025(5) 0.052(6) -0.004(4) 0.009(4) -0.016(4) N7 0.046(5) 0.025(4) 0.050(6) 0.003(4) 0.002(4) -0.014(4) O8 0.059(5) 0.036(4) 0.097(7) 0.020(4) 0.001(5) -0.021(4) C31 0.049(7) 0.034(6) 0.062(8) 0.011(6) -0.006(6) -0.015(6) C32 0.065(8) 0.035(6) 0.063(8) 0.008(6) -0.006(6) -0.018(6) C33 0.062(8) 0.025(5) 0.046(7) 0.005(5) -0.001(6) -0.014(5) C34 0.046(7) 0.030(6) 0.051(7) -0.007(5) 0.001(5) -0.011(5) C35 0.048(7) 0.031(6) 0.071(9) 0.003(6) 0.007(6) -0.006(5) C36 0.051(8) 0.045(7) 0.065(9) 0.007(6) 0.011(6) -0.012(6) C37 0.049(8) 0.053(8) 0.066(9) -0.006(7) 0.008(6) -0.006(6) C38 0.055(8) 0.044(7) 0.073(10) 0.004(7) 0.002(7) 0.000(6) C39 0.065(9) 0.036(7) 0.068(9) 0.012(6) 0.004(7) -0.011(6) N8 0.046(5) 0.027(4) 0.038(5) -0.003(4) 0.003(4) -0.017(4) O9 0.038(4) 0.029(3) 0.034(4) -0.006(3) 0.002(3) -0.016(3) N9 0.056(6) 0.029(5) 0.032(5) 0.002(4) -0.006(4) -0.020(4) C40 0.038(6) 0.027(5) 0.035(6) -0.004(4) 0.001(4) -0.022(4) C41 0.048(6) 0.025(5) 0.030(6) 0.003(4) 0.001(5) -0.019(5) C42 0.045(6) 0.031(5) 0.041(6) -0.001(5) 0.002(5) -0.023(5) C43 0.061(7) 0.041(6) 0.043(7) -0.003(5) 0.003(6) -0.026(6) C44 0.075(8) 0.038(6) 0.040(7) -0.003(5) -0.004(6) -0.028(6) C45 0.087(10) 0.043(7) 0.056(8) -0.004(6) 0.000(7) -0.034(7) C46 0.114(12) 0.081(10) 0.053(9) -0.009(8) -0.012(8) -0.063(9) C47 0.112(12) 0.066(9) 0.066(10) 0.005(8) -0.028(8) -0.049(9) C48 0.103(11) 0.042(7) 0.049(8) -0.006(6) -0.013(7) -0.038(7) N10 0.047(4) 0.037(3) 0.038(4) -0.005(3) 0.008(3) -0.018(3) O10 0.053(4) 0.032(3) 0.040(4) -0.007(3) 0.013(3) -0.019(3) O11 0.052(5) 0.030(4) 0.031(4) 0.000(3) 0.003(3) -0.024(3) N12 0.042(5) 0.031(4) 0.031(5) 0.001(4) -0.001(4) -0.018(4) N13 0.037(5) 0.034(5) 0.043(5) -0.001(4) 0.002(4) -0.018(4) C58 0.036(6) 0.038(6) 0.036(6) -0.001(5) 0.005(5) -0.020(5) C59 0.051(7) 0.029(5) 0.030(6) 0.000(4) 0.010(5) -0.016(5) C60 0.052(7) 0.032(6) 0.031(6) 0.000(5) 0.002(5) -0.017(5) C61 0.032(6) 0.049(7) 0.036(6) 0.002(5) 0.001(5) -0.015(5) C62 0.038(7) 0.064(8) 0.055(8) 0.001(6) 0.001(6) -0.019(6) C63 0.051(8) 0.079(10) 0.061(9) 0.008(7) 0.003(6) -0.027(7) C64 0.051(8) 0.083(11) 0.057(9) -0.007(8) 0.011(7) -0.003(8) C65 0.066(9) 0.064(9) 0.071(10) 0.012(7) 0.017(8) -0.010(7) C66 0.051(7) 0.043(7) 0.056(8) 0.000(6) 0.016(6) -0.012(6) O12 0.054(5) 0.047(4) 0.032(4) -0.008(3) 0.009(3) -0.028(4) O13 0.057(5) 0.036(4) 0.030(4) -0.005(3) 0.003(3) -0.027(4) C67 0.072(8) 0.027(5) 0.031(6) -0.005(5) -0.003(6) -0.024(6) C68 0.067(8) 0.042(6) 0.038(6) -0.013(5) 0.015(6) -0.030(6) C69 0.100(11) 0.051(8) 0.051(8) -0.022(7) 0.010(7) -0.021(7) C70 0.122(12) 0.058(8) 0.030(7) -0.013(6) 0.017(7) -0.053(8) C71 0.091(10) 0.101(11) 0.044(8) -0.030(8) 0.017(7) -0.057(9) O14 0.046(4) 0.034(4) 0.052(5) 0.004(4) 0.002(4) -0.012(3) O15 0.035(4) 0.038(4) 0.053(5) 0.003(4) 0.005(3) -0.019(3) C72 0.036(6) 0.035(6) 0.044(7) 0.002(5) 0.013(5) -0.009(5) C73 0.047(7) 0.069(8) 0.063(9) 0.006(7) -0.012(6) -0.027(7) C74 0.108(13) 0.096(12) 0.093(12) 0.024(10) -0.054(10) -0.058(10) C75 0.064(10) 0.131(15) 0.120(15) -0.050(12) 0.022(10) -0.055(10) C76 0.059(8) 0.054(8) 0.114(13) 0.003(8) -0.020(8) -0.031(7) O16 0.057(4) 0.037(4) 0.057(5) -0.003(3) 0.018(4) -0.017(3) O17 0.065(5) 0.037(4) 0.064(5) -0.005(4) 0.028(4) -0.017(4) C77 0.063(5) 0.037(4) 0.059(5) -0.009(4) 0.021(4) -0.021(4) C78 0.067(6) 0.044(5) 0.063(6) -0.011(5) 0.023(5) -0.015(5) O18 0.050(5) 0.052(5) 0.060(5) 0.007(4) -0.001(4) -0.033(4) O19 0.048(5) 0.045(4) 0.056(5) 0.008(4) -0.001(4) -0.027(4) C82 0.047(7) 0.070(9) 0.062(8) -0.019(7) 0.015(6) -0.040(7) C83 0.064(9) 0.083(10) 0.083(11) 0.016(8) -0.007(7) -0.044(8) O20 0.033(4) 0.033(4) 0.035(4) 0.006(3) 0.006(3) -0.011(3) O21 0.070(5) 0.054(5) 0.043(5) 0.000(4) 0.013(4) -0.038(4) C87 0.047(7) 0.048(7) 0.046(7) -0.007(6) 0.012(5) -0.024(6) C88 0.056(8) 0.071(9) 0.055(8) -0.003(7) 0.023(6) -0.027(7) C89 0.076(10) 0.062(8) 0.072(10) -0.024(7) 0.026(8) -0.026(7) C90 0.066(10) 0.109(13) 0.110(14) -0.032(11) 0.037(9) -0.038(9) C91 0.124(14) 0.096(12) 0.065(10) -0.018(9) 0.049(10) -0.044(11) O22 0.041(4) 0.023(3) 0.034(4) -0.003(3) 0.000(3) -0.011(3) O23 0.034(4) 0.030(4) 0.031(4) 0.002(3) -0.001(3) -0.012(3) C92 0.043(6) 0.023(5) 0.028(5) -0.003(4) 0.004(5) -0.012(5) C93 0.048(7) 0.043(6) 0.047(7) -0.007(5) -0.005(5) -0.025(5) C94 0.109(12) 0.061(8) 0.065(9) -0.009(7) -0.020(8) -0.048(8) C95 0.056(8) 0.060(8) 0.051(8) -0.010(6) -0.019(6) -0.022(6) C96 0.071(9) 0.081(9) 0.042(7) -0.023(7) -0.003(6) -0.026(7) O24 0.034(4) 0.034(4) 0.036(4) -0.002(3) 0.010(3) -0.014(3) N14 0.040(5) 0.037(5) 0.033(5) -0.004(4) 0.003(4) -0.018(4) N15 0.040(5) 0.048(5) 0.041(5) -0.011(4) 0.009(4) -0.023(4) C97 0.038(6) 0.047(6) 0.027(5) -0.001(5) 0.006(4) -0.027(5) C98 0.048(7) 0.051(7) 0.039(6) -0.003(5) -0.004(5) -0.031(6) C99 0.054(7) 0.058(7) 0.037(6) -0.009(5) 0.005(5) -0.036(6) C100 0.056(8) 0.090(10) 0.054(8) -0.005(7) 0.006(6) -0.051(8) C101 0.065(10) 0.092(11) 0.117(14) 0.017(10) 0.001(9) -0.052(9) C102 0.075(12) 0.121(15) 0.18(2) 0.039(14) -0.023(12) -0.073(12) C103 0.069(13) 0.17(2) 0.16(2) 0.020(17) -0.010(12) -0.074(15) C104 0.061(11) 0.122(16) 0.150(19) 0.000(14) 0.011(11) -0.044(11) C105 0.035(7) 0.085(10) 0.110(13) -0.010(9) 0.000(7) -0.030(7) N16 0.056(6) 0.039(5) 0.027(5) -0.002(4) 0.005(4) -0.014(4) N17 0.068(7) 0.043(6) 0.026(5) 0.001(4) 0.002(4) -0.015(5) O25 0.039(4) 0.036(4) 0.033(4) -0.002(3) 0.003(3) -0.019(3) C106 0.036(6) 0.036(6) 0.032(6) 0.002(5) 0.001(5) -0.013(5) C107 0.040(6) 0.047(6) 0.037(6) -0.002(5) 0.003(5) -0.021(5) C108 0.042(6) 0.048(7) 0.042(7) -0.010(5) 0.009(5) -0.018(5) C109 0.055(7) 0.055(7) 0.040(7) -0.012(6) 0.005(5) -0.023(6) C110 0.055(8) 0.064(8) 0.047(7) -0.005(6) 0.004(6) -0.024(6) C111 0.067(9) 0.065(8) 0.063(9) -0.022(7) 0.007(7) -0.027(7) C112 0.081(10) 0.077(10) 0.051(9) -0.024(8) -0.002(7) -0.030(8) C113 0.101(11) 0.078(10) 0.041(8) -0.008(7) -0.004(7) -0.035(9) C114 0.105(12) 0.065(9) 0.047(8) -0.017(7) 0.016(8) -0.033(8) N18 0.047(4) 0.045(4) 0.047(4) 0.000(3) 0.003(3) -0.029(3) O26 0.049(4) 0.033(3) 0.044(4) 0.003(3) 0.000(3) -0.015(3) N20 0.046(6) 0.038(5) 0.029(5) -0.007(4) 0.003(4) -0.025(4) N21 0.040(5) 0.038(5) 0.037(5) -0.003(4) -0.001(4) -0.017(4) O28 0.040(4) 0.046(4) 0.039(4) -0.012(4) 0.002(3) -0.012(3) C124 0.038(6) 0.041(6) 0.032(6) 0.000(5) 0.000(5) -0.015(5) C125 0.038(6) 0.036(6) 0.040(6) -0.002(5) 0.005(5) -0.016(5) C126 0.040(6) 0.031(5) 0.033(6) -0.001(5) 0.009(5) -0.012(5) C127 0.051(7) 0.035(6) 0.042(7) -0.001(5) 0.010(5) -0.017(5) C128 0.063(8) 0.056(8) 0.078(10) -0.033(7) 0.020(7) -0.029(7) C129 0.068(10) 0.059(8) 0.086(11) -0.027(8) 0.023(8) -0.025(7) C130 0.101(12) 0.049(8) 0.061(9) -0.018(7) 0.020(8) -0.035(8) C131 0.079(10) 0.071(9) 0.068(9) -0.012(8) -0.014(7) -0.038(8) C132 0.073(9) 0.040(7) 0.067(9) -0.019(6) 0.000(7) -0.013(6) O29 0.064(4) 0.053(4) 0.059(5) 0.001(4) 0.014(4) -0.005(4) O30 0.063(4) 0.050(4) 0.048(4) 0.007(3) 0.002(4) -0.012(3) O31 0.070(6) 0.123(7) 0.044(5) -0.007(5) -0.007(4) -0.023(5) O32 0.057(5) 0.065(5) 0.036(4) 0.002(4) -0.001(4) -0.012(4) C138 0.068(6) 0.089(6) 0.041(5) -0.004(5) -0.001(5) -0.020(5) C139 0.087(6) 0.094(6) 0.063(6) -0.017(5) -0.002(5) -0.024(5) O37 0.107(6) 0.079(6) 0.126(7) 0.041(5) 0.018(6) -0.032(5) N22 0.081(5) 0.056(5) 0.062(6) 0.018(5) 0.008(5) -0.031(4) N23 0.078(5) 0.057(5) 0.054(5) 0.012(4) 0.005(5) -0.039(4) C153 0.092(6) 0.071(6) 0.085(7) 0.030(6) 0.013(6) -0.030(5) C154 0.100(6) 0.073(6) 0.090(7) 0.033(6) 0.011(6) -0.036(5) C155 0.089(5) 0.069(5) 0.072(6) 0.024(5) 0.007(5) -0.046(5) C156 0.093(6) 0.083(6) 0.086(6) 0.033(5) 0.001(6) -0.056(5) C157 0.094(7) 0.086(7) 0.101(8) 0.031(6) -0.003(7) -0.058(6) C158 0.096(7) 0.101(7) 0.113(8) 0.036(7) -0.007(7) -0.062(6) C159 0.095(7) 0.115(8) 0.118(8) 0.040(7) -0.013(7) -0.066(6) C160 0.099(7) 0.115(8) 0.114(8) 0.047(7) -0.008(7) -0.067(7) C161 0.097(7) 0.101(7) 0.101(8) 0.041(6) -0.011(7) -0.064(6) N24 0.050(7) 0.095(9) 0.060(7) -0.028(7) -0.004(5) -0.026(6) C162 0.094(15) 0.17(2) 0.138(19) -0.096(17) 0.056(13) -0.073(15) C163 0.17(2) 0.21(3) 0.15(2) -0.10(2) 0.053(17) -0.14(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 Ba1 Ni4 3.5642(14) . ? Ba1 Ni5 3.5547(14) . ? Ba1 O11 2.914(7) . ? Ba1 O13 2.739(7) . ? Ba1 O15 2.686(7) . ? Ba1 O17 2.642(7) . ? Ba1 O18 2.641(7) . ? Ba1 O20 2.665(6) . ? Ba1 O22 2.748(6) . ? Ba1 O24 2.988(7) . ? Ni1 O1 2.012(6) . ? Ni1 N1 2.067(8) . ? Ni1 O3 2.003(7) . ? Ni1 O5 2.074(7) . ? Ni1 O7 2.124(6) . ? Ni1 N5 2.128(9) . ? Ni2 O1 2.053(6) . ? Ni2 O4 2.076(7) . ? Ni2 O6 2.031(7) . ? Ni2 N6 2.070(8) . ? Ni2 N8 2.130(8) . ? Ni2 O10 2.096(6) . ? Ni3 O1 2.068(6) . ? Ni3 N3 2.069(8) . ? Ni3 O9 2.136(6) . ? Ni3 O10 2.053(6) . ? Ni3 N12 2.069(8) . ? Ni3 O12 2.087(7) . ? Ni4 O9 2.094(6) . ? Ni4 N10 2.020(7) . ? Ni4 O13 2.060(7) . ? Ni4 O14 2.096(8) . ? Ni4 O15 2.135(7) . ? Ni4 O16 2.025(7) . ? Ni5 O19 2.031(8) . ? Ni5 O20 2.122(7) . ? Ni5 O21 2.092(7) . ? Ni5 O22 2.051(7) . ? Ni5 O25 2.090(7) . ? Ni5 N18 2.045(7) . ? Ni6 O27 2.064(7) . ? Ni6 O23 2.092(7) . ? Ni6 N14 2.040(8) . ? Ni6 O25 2.177(6) . ? Ni6 O26 2.042(6) . ? Ni6 N20 2.069(8) . ? Ni7 O27 2.021(7) . ? Ni7 O28 2.114(7) . ? Ni7 O29 1.980(9) . ? Ni7 O31 2.038(9) . ? Ni7 O33 2.108(13) . ? Ni7 N25 2.09(2) . ? Ni7 N24 2.123(14) . ? Ni8 O27 2.069(7) . ? Ni8 N16 2.081(8) . ? Ni8 O26 2.094(6) . ? Ni8 O30 2.078(8) . ? Ni8 O32 2.035(8) . ? Ni8 N22 2.075(11) . ? N1 C1 1.329(11) . ? N1 N2 1.359(10) . ? O2 C1 1.308(10) . ? C1 C2 1.399(11) . ? N2 C3 1.356(10) . ? C2 C3 1.365(11) . ? C3 C4 1.482(11) . ? C4 C5 1.381(11) . ? C4 C9 1.389(11) . ? C5 C6 1.389(11) . ? C6 C7 1.396(12) . ? C7 C8 1.389(12) . ? C8 C9 1.397(12) . ? O3 C10 1.237(13) . ? O4 C10 1.273(14) . ? C10 C11 1.512(15) . ? C11 C12 1.511(10) . ? C11 C13 1.555(10) . ? C11 C14 1.522(10) . ? C11 C12' 1.550(10) . ? C11 C13' 1.507(10) . ? C11 C14' 1.508(10) . ? O5 C15 1.244(11) . ? O6 C15 1.259(10) . ? C15 C16 1.553(13) . ? C16 C17 1.510(13) . ? C16 C18 1.535(13) . ? C16 C19 1.537(13) . ? N3 C20 1.293(12) . ? N3 N4 1.352(12) . ? N3 C20' 1.277(12) . ? N3 N4' 1.354(10) . ? O7 C20 1.293(11) . ? O7 C20' 1.290(9) . ? C20 C21 1.415(13) . ? N4 C22 1.348(13) . ? C21 C22 1.359(13) . ? C22 C23 1.470(11) . ? C23 C24 1.3900 . ? C23 C28 1.3900 . ? C24 C25 1.3900 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C20' C21' 1.4089 . ? N4' C22' 1.4896 . ? C21' C22' 1.3261 . ? C22' C23' 1.464(11) . ? C23' C24' 1.3900 . ? C23' C28' 1.3900 . ? C24' C25' 1.3900 . ? C25' C26' 1.3900 . ? C26' C27' 1.3900 . ? C27' C28' 1.3900 . ? N5 C29 1.139(13) . ? C29 C30 1.495(17) . ? N6 N7 1.351(12) . ? N6 C31 1.321(13) . ? N7 C33 1.373(13) . ? O8 C31 1.341(14) . ? C31 C32 1.402(16) . ? C32 C33 1.390(16) . ? C33 C34 1.451(16) . ? C34 C35 1.396(16) . ? C34 C39 1.390(15) . ? C35 C36 1.377(16) . ? C36 C37 1.372(16) . ? C37 C38 1.379(18) . ? C38 C39 1.361(18) . ? N8 N9 1.347(11) . ? N8 C40 1.344(12) . ? O9 C40 1.317(11) . ? N9 C42 1.351(12) . ? C40 C41 1.386(13) . ? C41 C42 1.385(14) . ? C42 C43 1.445(15) . ? C43 C44 1.389(15) . ? C43 C48 1.388(16) . ? C44 C45 1.365(16) . ? C45 C46 1.376(18) . ? C46 C47 1.411(19) . ? C47 C48 1.354(17) . ? N10 C49 1.301(13) . ? N10 N11 1.370(12) . ? N10 C49' 1.316(12) . ? N10 N11' 1.373(9) . ? O10 C49 1.298(11) . ? O10 C49' 1.290(8) . ? C49 C50 1.415(13) . ? N11 C51 1.357(13) . ? C50 C51 1.357(13) . ? C51 C52 1.493(11) . ? C52 C53 1.3900 . ? C52 C57 1.3900 . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C49' C50' 1.4259 . ? N11' C51' 1.3519 . ? C50' C51' 1.3642 . ? C51' C52' 1.487(10) . ? C52' C53' 1.3900 . ? C52' C57' 1.3900 . ? C53' C54' 1.3900 . ? C54' C55' 1.3900 . ? C55' C56' 1.3900 . ? C56' C57' 1.3900 . ? O11 C58 1.335(11) . ? N12 N13 1.353(11) . ? N12 C58 1.344(12) . ? N13 C60 1.351(12) . ? C58 C59 1.392(14) . ? C59 C60 1.385(14) . ? C60 C61 1.454(14) . ? C61 C62 1.391(15) . ? C61 C66 1.381(15) . ? C62 C63 1.365(16) . ? C63 C64 1.371(19) . ? C64 C65 1.39(2) . ? C65 C66 1.373(17) . ? O12 C67 1.265(13) . ? O13 C67 1.251(13) . ? C67 C68 1.519(15) . ? C68 C69 1.553(16) . ? C68 C70 1.516(15) . ? C68 C71 1.535(17) . ? O14 C72 1.268(12) . ? O15 C72 1.284(12) . ? C72 C73 1.467(17) . ? C73 C74 1.541(19) . ? C73 C75 1.506(19) . ? C73 C76 1.511(17) . ? O16 C77 1.286(13) . ? O17 C77 1.243(13) . ? C77 C78 1.545(14) . ? C78 C79 1.526(10) . ? C78 C80 1.540(10) . ? C78 C81 1.513(10) . ? C78 C79' 1.518(10) . ? C78 C80' 1.521(11) . ? C78 C81' 1.538(10) . ? O18 C82 1.274(14) . ? O19 C82 1.266(14) . ? C82 C83 1.531(15) . ? C83 C84 1.516(11) . ? C83 C85 1.511(11) . ? C83 C86 1.526(11) . ? C83 C84' 1.518(11) . ? C83 C85' 1.538(10) . ? C83 C86' 1.514(10) . ? O20 C87 1.275(12) . ? O21 C87 1.260(13) . ? C87 C88 1.503(16) . ? C88 C89 1.516(18) . ? C88 C90 1.55(2) . ? C88 C91 1.524(19) . ? O22 C92 1.260(11) . ? O23 C92 1.242(11) . ? C92 C93 1.519(14) . ? C93 C94 1.524(16) . ? C93 C95 1.534(15) . ? C93 C96 1.536(16) . ? O24 C97 1.332(11) . ? N14 N15 1.365(11) . ? N14 C97 1.348(13) . ? N15 C99 1.351(13) . ? C97 C98 1.400(14) . ? C98 C99 1.371(15) . ? C99 C100 1.458(16) . ? C100 C101 1.379(19) . ? C100 C105 1.409(18) . ? C101 C102 1.36(2) . ? C102 C103 1.33(2) . ? C103 C104 1.35(3) . ? C104 C105 1.36(2) . ? N16 N17 1.356(12) . ? N16 C106 1.330(12) . ? N17 C108 1.352(14) . ? O25 C106 1.347(12) . ? C106 C107 1.372(14) . ? C107 C108 1.383(15) . ? C108 C109 1.458(15) . ? C109 C110 1.374(16) . ? C109 C114 1.397(17) . ? C110 C111 1.382(17) . ? C111 C112 1.378(19) . ? C112 C113 1.357(19) . ? C113 C114 1.362(18) . ? N18 C115 1.248(10) . ? N18 N19 1.348(12) . ? N18 C11A 1.298(10) . ? N18 N19A 1.367(9) . ? O26 C115 1.247(9) . ? O26 C11A 1.267(8) . ? C115 C116 1.427(8) . ? N19 C117 1.370(14) . ? C116 C117 1.337(13) . ? C117 C118 1.548(9) . ? C118 C119 1.3900 . ? C118 C123 1.3900 . ? C119 C120 1.3900 . ? C120 C121 1.3900 . ? C121 C122 1.3900 . ? C122 C123 1.3900 . ? C11A C11B 1.3969 . ? N19A C11C 1.3081 . ? C11B C11C 1.3729 . ? C11C C11D 1.484(11) . ? C11D C11E 1.3900 . ? C11D C12J 1.3900 . ? C11E C12F 1.3900 . ? C12F C12H 1.3900 . ? C12H C12I 1.3900 . ? C12I C12J 1.3900 . ? N20 N21 1.352(11) . ? N20 C124 1.326(13) . ? N21 C126 1.338(12) . ? O28 C124 1.318(12) . ? C124 C125 1.410(14) . ? C125 C126 1.372(14) . ? C126 C127 1.468(15) . ? C127 C128 1.367(15) . ? C127 C132 1.364(17) . ? C128 C129 1.388(18) . ? C129 C130 1.359(19) . ? C130 C131 1.393(19) . ? C131 C132 1.376(17) . ? O29 C133 1.222(15) . ? O29 C13A 1.255(15) . ? O30 C133 1.265(14) . ? O30 C13A 1.264(15) . ? C133 C134 1.551(16) . ? C134 C135 1.514(10) . ? C134 C136 1.524(10) . ? C134 C137 1.534(10) . ? C13A C13B 1.558(16) . ? C13B C13C 1.517(10) . ? C13B C13D 1.524(10) . ? C13B C13E 1.525(10) . ? O31 C138 1.282(17) . ? O32 C138 1.206(16) . ? C138 C139 1.571(17) . ? C139 C140 1.516(11) . ? C139 C141 1.514(11) . ? C139 C142 1.519(10) . ? C139 C14A 1.509(11) . ? C139 C14B 1.531(11) . ? C139 C14C 1.515(11) . ? O33 C143 1.18(2) . ? O34 C143 1.33(2) . ? C143 C144 1.55(3) . ? C144 C145 1.50(3) . ? C144 C146 1.46(4) . ? C144 C147 1.72(4) . ? N25 C164 1.298(15) . ? N25 N26 1.365(15) . ? O39 C164 1.297(14) . ? C164 C165 1.418(15) . ? N26 C166 1.371(15) . ? C165 C166 1.352(15) . ? C166 C167 1.497(13) . ? C167 C168 1.3900 . ? C167 C172 1.3900 . ? C168 C169 1.3900 . ? C169 C170 1.3900 . ? C170 C171 1.3900 . ? C171 C172 1.3900 . ? O37 C153 1.366(18) . ? N22 N23 1.364(14) . ? N22 C153 1.323(17) . ? N23 C155 1.341(16) . ? C153 C154 1.39(2) . ? C154 C155 1.379(19) . ? C155 C156 1.42(2) . ? C156 C157 1.41(2) . ? C156 C161 1.405(19) . ? C157 C158 1.37(2) . ? C158 C159 1.38(2) . ? C159 C160 1.38(2) . ? C160 C161 1.36(2) . ? N24 C162 1.10(2) . ? C162 C163 1.48(3) . ? N11S C11S 1.153(15) . ? C11S C12S 1.459(19) . ? N21S C21S 1.17(2) . ? C21S C22S 1.46(2) . ? N31S C31S 1.15(2) . ? C31S C32S 1.46(2) . ? N41S C41S 1.16(2) . ? C41S C42S 1.46(2) . ? 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 Ni4 Ba1 Ni5 174.25(4) . . ? Ni4 Ba1 O11 68.27(12) . . ? Ni4 Ba1 O13 35.15(15) . . ? Ni4 Ba1 O15 36.65(15) . . ? Ni4 Ba1 O17 61.52(16) . . ? Ni4 Ba1 O18 123.13(16) . . ? Ni4 Ba1 O20 145.10(14) . . ? Ni4 Ba1 O22 141.92(14) . . ? Ni4 Ba1 O24 106.84(12) . . ? Ni5 Ba1 O11 107.17(12) . . ? Ni5 Ba1 O13 140.47(15) . . ? Ni5 Ba1 O15 146.52(15) . . ? Ni5 Ba1 O17 122.65(17) . . ? Ni5 Ba1 O18 62.11(16) . . ? Ni5 Ba1 O20 36.48(14) . . ? Ni5 Ba1 O22 35.13(14) . . ? Ni5 Ba1 O24 67.71(12) . . ? O11 Ba1 O13 67.24(18) . . ? O11 Ba1 O15 72.06(19) . . ? O11 Ba1 O17 129.6(2) . . ? O11 Ba1 O18 123.9(2) . . ? O11 Ba1 O20 135.34(18) . . ? O11 Ba1 O22 75.27(18) . . ? O11 Ba1 O24 67.25(18) . . ? O13 Ba1 O15 71.5(2) . . ? O13 Ba1 O17 69.6(2) . . ? O13 Ba1 O18 154.8(2) . . ? O13 Ba1 O20 120.1(2) . . ? O13 Ba1 O22 134.2(2) . . ? O13 Ba1 O24 74.71(19) . . ? O15 Ba1 O17 70.6(2) . . ? O15 Ba1 O18 89.9(2) . . ? O15 Ba1 O20 151.92(19) . . ? O15 Ba1 O22 120.8(2) . . ? O15 Ba1 O24 134.51(18) . . ? O17 Ba1 O18 88.6(2) . . ? O17 Ba1 O20 89.0(2) . . ? O17 Ba1 O22 154.5(2) . . ? O17 Ba1 O24 123.5(2) . . ? O18 Ba1 O20 70.0(2) . . ? O18 Ba1 O22 69.8(2) . . ? O18 Ba1 O24 129.6(2) . . ? O20 Ba1 O22 71.41(19) . . ? O20 Ba1 O24 72.76(18) . . ? O22 Ba1 O24 66.99(18) . . ? O1 Ni1 N1 174.8(3) . . ? O1 Ni1 O3 94.9(3) . . ? O1 Ni1 O5 97.3(3) . . ? O1 Ni1 O7 90.5(3) . . ? O1 Ni1 N5 85.3(3) . . ? N1 Ni1 O3 89.2(3) . . ? N1 Ni1 O5 85.8(3) . . ? N1 Ni1 O7 86.5(3) . . ? N1 Ni1 N5 90.5(3) . . ? O3 Ni1 O5 91.4(3) . . ? O3 Ni1 O7 87.9(3) . . ? O3 Ni1 N5 176.9(3) . . ? O5 Ni1 O7 172.2(3) . . ? O5 Ni1 N5 91.7(3) . . ? O7 Ni1 N5 89.0(3) . . ? O1 Ni2 O4 99.8(3) . . ? O1 Ni2 O6 93.5(3) . . ? O1 Ni2 N6 169.1(3) . . ? O1 Ni2 N8 85.1(3) . . ? O1 Ni2 O10 80.1(2) . . ? O4 Ni2 O6 87.8(3) . . ? O4 Ni2 N6 88.0(3) . . ? O4 Ni2 N8 173.4(3) . . ? O4 Ni2 O10 89.4(3) . . ? O6 Ni2 N6 94.4(3) . . ? O6 Ni2 N8 87.3(3) . . ? O6 Ni2 O10 172.6(3) . . ? N6 Ni2 N8 87.8(3) . . ? N6 Ni2 O10 92.4(3) . . ? N8 Ni2 O10 95.9(3) . . ? O1 Ni3 N3 89.9(3) . . ? O1 Ni3 O9 92.9(3) . . ? O1 Ni3 O10 80.8(2) . . ? O1 Ni3 N12 92.2(3) . . ? O1 Ni3 O12 168.4(3) . . ? N3 Ni3 O9 176.3(3) . . ? N3 Ni3 O10 95.2(3) . . ? N3 Ni3 N12 92.6(3) . . ? N3 Ni3 O12 83.1(3) . . ? O9 Ni3 O10 87.5(2) . . ? O9 Ni3 N12 84.9(3) . . ? O9 Ni3 O12 94.5(3) . . ? O10 Ni3 N12 169.5(3) . . ? O10 Ni3 O12 90.6(3) . . ? N12 Ni3 O12 97.3(3) . . ? Ba1 Ni4 O9 89.63(17) . . ? Ba1 Ni4 N10 147.10(19) . . ? Ba1 Ni4 O13 49.96(19) . . ? Ba1 Ni4 O14 110.0(2) . . ? Ba1 Ni4 O15 48.68(19) . . ? Ba1 Ni4 O16 88.0(2) . . ? O9 Ni4 N10 93.6(3) . . ? O9 Ni4 O13 86.2(3) . . ? O9 Ni4 O14 92.0(3) . . ? O9 Ni4 O15 85.6(2) . . ? O9 Ni4 O16 177.6(3) . . ? N10 Ni4 O13 97.6(3) . . ? N10 Ni4 O14 102.6(3) . . ? N10 Ni4 O15 164.2(3) . . ? N10 Ni4 O16 88.4(3) . . ? O13 Ni4 O14 159.8(3) . . ? O13 Ni4 O15 98.1(3) . . ? O13 Ni4 O16 92.3(3) . . ? O14 Ni4 O15 61.7(3) . . ? O14 Ni4 O16 88.8(3) . . ? O15 Ni4 O16 92.8(3) . . ? Ba1 Ni5 O19 87.3(2) . . ? Ba1 Ni5 O20 48.30(17) . . ? Ba1 Ni5 O21 109.6(2) . . ? Ba1 Ni5 O22 50.41(17) . . ? Ba1 Ni5 O25 90.39(17) . . ? Ba1 Ni5 N18 148.11(19) . . ? O19 Ni5 O20 92.3(3) . . ? O19 Ni5 O21 87.6(3) . . ? O19 Ni5 O22 90.1(3) . . ? O19 Ni5 O25 177.7(3) . . ? O19 Ni5 N18 88.6(3) . . ? O20 Ni5 O21 61.8(3) . . ? O20 Ni5 O22 98.4(2) . . ? O20 Ni5 O25 86.3(3) . . ? O20 Ni5 N18 163.6(3) . . ? O21 Ni5 O22 159.9(3) . . ? O21 Ni5 O25 93.3(3) . . ? O21 Ni5 N18 101.8(3) . . ? O22 Ni5 O25 88.3(3) . . ? O22 Ni5 N18 98.0(3) . . ? O25 Ni5 N18 93.3(3) . . ? O27 Ni6 O23 168.9(3) . . ? O27 Ni6 N14 91.0(3) . . ? O27 Ni6 O25 93.7(3) . . ? O27 Ni6 O26 81.6(3) . . ? O27 Ni6 N20 89.8(3) . . ? O23 Ni6 N14 97.6(3) . . ? O23 Ni6 O25 93.9(2) . . ? O23 Ni6 O26 90.6(3) . . ? O23 Ni6 N20 82.5(3) . . ? N14 Ni6 O25 84.8(3) . . ? N14 Ni6 O26 169.6(3) . . ? N14 Ni6 N20 95.4(3) . . ? O25 Ni6 O26 88.4(2) . . ? O25 Ni6 N20 176.4(3) . . ? O26 Ni6 N20 91.9(3) . . ? O27 Ni7 O28 92.9(3) . . ? O27 Ni7 O29 95.6(3) . . ? O27 Ni7 O31 92.8(3) . . ? O27 Ni7 O33 174.3(4) . . ? O27 Ni7 N25 162.5(9) . . ? O27 Ni7 N24 94.6(4) . . ? O28 Ni7 O29 88.0(3) . . ? O28 Ni7 O31 173.4(4) . . ? O28 Ni7 O33 88.4(4) . . ? O28 Ni7 N25 93.6(6) . . ? O28 Ni7 N24 86.3(4) . . ? O29 Ni7 O31 94.8(4) . . ? O29 Ni7 O33 90.0(5) . . ? O29 Ni7 N25 68.5(10) . . ? O29 Ni7 N24 168.6(4) . . ? O31 Ni7 O33 85.5(5) . . ? O31 Ni7 N25 81.9(7) . . ? O31 Ni7 N24 89.9(5) . . ? O33 Ni7 N25 22.3(8) . . ? O33 Ni7 N24 80.0(5) . . ? N25 Ni7 N24 102.0(10) . . ? O27 Ni8 N16 85.3(3) . . ? O27 Ni8 O26 80.3(3) . . ? O27 Ni8 O30 101.6(3) . . ? O27 Ni8 O32 93.8(3) . . ? O27 Ni8 N22 168.6(4) . . ? N16 Ni8 O26 95.9(3) . . ? N16 Ni8 O30 171.6(3) . . ? N16 Ni8 O32 88.4(3) . . ? N16 Ni8 N22 86.0(4) . . ? O26 Ni8 O30 90.0(3) . . ? O26 Ni8 O32 172.3(3) . . ? O26 Ni8 N22 93.3(4) . . ? O30 Ni8 O32 86.4(3) . . ? O30 Ni8 N22 87.7(4) . . ? O32 Ni8 N22 93.4(4) . . ? Ni1 O1 Ni2 112.6(3) . . ? Ni1 O1 Ni3 130.5(3) . . ? Ni2 O1 Ni3 97.1(3) . . ? Ni6 O27 Ni7 128.8(3) . . ? Ni6 O27 Ni8 96.0(3) . . ? Ni7 O27 Ni8 111.9(3) . . ? Ni1 N1 C1 132.6(6) . . ? Ni1 N1 N2 121.4(6) . . ? C1 N1 N2 105.8(7) . . ? N1 C1 O2 123.0(8) . . ? N1 C1 C2 110.2(8) . . ? O2 C1 C2 126.8(9) . . ? N1 N2 C3 111.1(8) . . ? C1 C2 C3 106.1(8) . . ? N2 C3 C2 106.8(8) . . ? N2 C3 C4 122.1(9) . . ? C2 C3 C4 131.1(9) . . ? C3 C4 C5 121.0(9) . . ? C3 C4 C9 119.6(9) . . ? C5 C4 C9 119.4(9) . . ? C4 C5 C6 121.4(10) . . ? C5 C6 C7 119.1(11) . . ? C6 C7 C8 120.1(11) . . ? C7 C8 C9 120.0(12) . . ? C4 C9 C8 120.1(11) . . ? Ni1 O3 C10 133.4(8) . . ? Ni2 O4 C10 129.2(7) . . ? O3 C10 O4 125.2(10) . . ? O3 C10 C11 118.2(11) . . ? O4 C10 C11 116.6(10) . . ? C10 C11 C12 116.0(13) . . ? C10 C11 C13 102.0(13) . . ? C10 C11 C14 112.4(12) . . ? C10 C11 C12' 96.8(14) . . ? C10 C11 C13' 118.6(14) . . ? C10 C11 C14' 111.0(13) . . ? C12 C11 C13 107.9(8) . . ? C12 C11 C14 110.2(9) . . ? C12 C11 C12' 40.1(11) . . ? C12 C11 C13' 68.1(11) . . ? C12 C11 C14' 124.8(15) . . ? C13 C11 C14 107.5(8) . . ? C13 C11 C12' 148.0(12) . . ? C13 C11 C13' 39.9(12) . . ? C13 C11 C14' 88.4(12) . . ? C14 C11 C12' 88.5(12) . . ? C14 C11 C13' 123.1(15) . . ? C14 C11 C14' 20.4(11) . . ? C12' C11 C13' 108.2(9) . . ? C12' C11 C14' 108.8(9) . . ? C13' C11 C14' 112.1(9) . . ? Ni1 O5 C15 131.8(6) . . ? Ni2 O6 C15 128.7(6) . . ? O5 C15 O6 128.1(9) . . ? O5 C15 C16 118.1(9) . . ? O6 C15 C16 113.8(8) . . ? C15 C16 C17 108.8(9) . . ? C15 C16 C18 111.1(9) . . ? C15 C16 C19 108.1(9) . . ? C17 C16 C18 110.0(10) . . ? C17 C16 C19 109.7(11) . . ? C18 C16 C19 109.1(10) . . ? Ni3 N3 C20 131.3(7) . . ? Ni3 N3 N4 115.9(8) . . ? Ni3 N3 C20' 131.9(6) . . ? Ni3 N3 N4' 117.6(5) . . ? C20 N3 N4 109.7(10) . . ? C20 N3 C20' 5.69(14) . . ? C20 N3 N4' 109.7(7) . . ? N4 N3 C20' 110.9(8) . . ? N4 N3 N4' 6.5(4) . . ? C20' N3 N4' 110.1(7) . . ? Ni1 O7 C20 112.0(3) . . ? Ni1 O7 C20' 116.9(4) . . ? C20 O7 C20' 5.71(19) . . ? N3 C20 O7 124.2(11) . . ? N3 C20 C21 107.6(10) . . ? O7 C20 C21 128.2(11) . . ? N3 N4 C22 108.8(11) . . ? C20 C21 C22 106.6(11) . . ? N4 C22 C21 107.2(11) . . ? N4 C22 C23 121.2(12) . . ? C21 C22 C23 131.5(13) . . ? C22 C23 C24 120.7(6) . . ? C22 C23 C28 118.9(6) . . ? C24 C23 C28 120.0 . . ? C23 C24 C25 120.0 . . ? C24 C25 C26 120.0 . . ? C25 C26 C27 120.0 . . ? C26 C27 C28 120.0 . . ? C23 C28 C27 120.0 . . ? N3 C20' O7 125.9(9) . . ? N3 C20' C21' 108.9(4) . . ? O7 C20' C21' 125.1(7) . . ? N3 N4' C22' 107.1(5) . . ? C20' C21' C22' 110.4 . . ? N4' C22' C21' 102.6 . . ? N4' C22' C23' 115.8(8) . . ? C21' C22' C23' 140.9(8) . . ? C22' C23' C24' 121.3(9) . . ? C22' C23' C28' 118.6(9) . . ? C24' C23' C28' 120.0 . . ? C23' C24' C25' 120.0 . . ? C24' C25' C26' 120.0 . . ? C25' C26' C27' 120.0 . . ? C26' C27' C28' 120.0 . . ? C23' C28' C27' 120.0 . . ? Ni1 N5 C29 170.0(10) . . ? N5 C29 C30 178.0(15) . . ? Ni2 N6 N7 121.5(6) . . ? Ni2 N6 C31 132.5(8) . . ? N7 N6 C31 105.1(8) . . ? N6 N7 C33 112.9(8) . . ? N6 C31 O8 122.0(10) . . ? N6 C31 C32 111.5(10) . . ? O8 C31 C32 126.5(10) . . ? C31 C32 C33 105.9(10) . . ? N7 C33 C32 104.6(10) . . ? N7 C33 C34 123.9(10) . . ? C32 C33 C34 131.5(10) . . ? C33 C34 C35 122.2(9) . . ? C33 C34 C39 119.9(11) . . ? C35 C34 C39 117.9(11) . . ? C34 C35 C36 119.9(10) . . ? C35 C36 C37 121.9(12) . . ? C36 C37 C38 117.8(12) . . ? C37 C38 C39 121.6(11) . . ? C34 C39 C38 120.9(12) . . ? Ni2 N8 N9 119.2(6) . . ? Ni2 N8 C40 122.5(6) . . ? N9 N8 C40 104.2(7) . . ? Ni3 O9 Ni4 115.2(3) . . ? Ni3 O9 C40 116.4(6) . . ? Ni4 O9 C40 115.3(6) . . ? N8 N9 C42 113.5(8) . . ? N8 C40 O9 120.3(8) . . ? N8 C40 C41 111.1(8) . . ? O9 C40 C41 128.6(8) . . ? C40 C41 C42 106.2(8) . . ? N9 C42 C41 105.0(9) . . ? N9 C42 C43 123.7(9) . . ? C41 C42 C43 131.2(9) . . ? C42 C43 C44 120.3(10) . . ? C42 C43 C48 122.0(10) . . ? C44 C43 C48 117.6(11) . . ? C43 C44 C45 122.0(11) . . ? C44 C45 C46 119.7(12) . . ? C45 C46 C47 119.2(13) . . ? C46 C47 C48 119.9(13) . . ? C43 C48 C47 121.5(12) . . ? Ni4 N10 C49 135.5(7) . . ? Ni4 N10 N11 116.8(7) . . ? Ni4 N10 C49' 135.8(5) . . ? Ni4 N10 N11' 116.7(5) . . ? C49 N10 N11 107.2(9) . . ? C49 N10 C49' 2.89(8) . . ? C49 N10 N11' 107.7(7) . . ? N11 N10 C49' 107.3(8) . . ? N11 N10 N11' 4.6(4) . . ? C49' N10 N11' 107.5(7) . . ? Ni2 O10 Ni3 96.2(3) . . ? Ni2 O10 C49 117.6(3) . . ? Ni2 O10 C49' 120.5(3) . . ? Ni3 O10 C49 128.1(7) . . ? Ni3 O10 C49' 127.0(5) . . ? C49 O10 C49' 2.99(19) . . ? N10 C49 O10 125.7(11) . . ? N10 C49 C50 108.5(10) . . ? O10 C49 C50 125.8(11) . . ? N10 N11 C51 111.1(10) . . ? C49 C50 C51 108.0(11) . . ? N11 C51 C50 105.1(11) . . ? N11 C51 C52 123.1(12) . . ? C50 C51 C52 131.7(13) . . ? C51 C52 C53 120.8(7) . . ? C51 C52 C57 119.1(7) . . ? C53 C52 C57 120.0 . . ? C52 C53 C54 120.0 . . ? C53 C54 C55 120.0 . . ? C54 C55 C56 120.0 . . ? C55 C56 C57 120.0 . . ? C52 C57 C56 120.0 . . ? N10 C49' O10 125.1(8) . . ? N10 C49' C50' 109.8(4) . . ? O10 C49' C50' 125.2(7) . . ? N10 N11' C51' 108.9(5) . . ? C49' C50' C51' 104.7 . . ? N11' C51' C50' 109.1 . . ? N11' C51' C52' 119.3(7) . . ? C50' C51' C52' 131.5(7) . . ? C51' C52' C53' 121.0(9) . . ? C51' C52' C57' 119.0(10) . . ? C53' C52' C57' 120.0 . . ? C52' C53' C54' 120.0 . . ? C53' C54' C55' 120.0 . . ? C54' C55' C56' 120.0 . . ? C55' C56' C57' 120.0 . . ? C52' C57' C56' 120.0 . . ? Ba1 O11 C58 146.7(6) . . ? Ni3 N12 N13 122.7(6) . . ? Ni3 N12 C58 132.2(7) . . ? N13 N12 C58 105.1(7) . . ? N12 N13 C60 112.0(8) . . ? O11 C58 N12 120.2(8) . . ? O11 C58 C59 128.9(9) . . ? N12 C58 C59 110.9(9) . . ? C58 C59 C60 105.4(9) . . ? N13 C60 C59 106.5(9) . . ? N13 C60 C61 122.5(10) . . ? C59 C60 C61 131.0(9) . . ? C60 C61 C62 121.1(10) . . ? C60 C61 C66 120.2(10) . . ? C62 C61 C66 118.8(10) . . ? C61 C62 C63 120.8(12) . . ? C62 C63 C64 120.0(13) . . ? C63 C64 C65 120.1(12) . . ? C64 C65 C66 119.7(13) . . ? C61 C66 C65 120.6(12) . . ? Ni3 O12 C67 132.4(7) . . ? Ba1 O13 Ni4 94.9(3) . . ? Ba1 O13 C67 143.0(6) . . ? Ni4 O13 C67 120.8(6) . . ? O12 C67 O13 124.3(10) . . ? O12 C67 C68 118.6(10) . . ? O13 C67 C68 117.0(10) . . ? C67 C68 C69 105.4(9) . . ? C67 C68 C70 111.8(9) . . ? C67 C68 C71 111.4(10) . . ? C69 C68 C70 109.6(10) . . ? C69 C68 C71 108.3(10) . . ? C70 C68 C71 110.2(11) . . ? Ni4 O14 C72 91.8(7) . . ? Ba1 O15 Ni4 94.7(3) . . ? Ba1 O15 C72 167.6(6) . . ? Ni4 O15 C72 89.7(6) . . ? O14 C72 O15 116.5(10) . . ? O14 C72 C73 123.0(10) . . ? O15 C72 C73 120.5(10) . . ? C72 C73 C74 110.1(11) . . ? C72 C73 C75 106.1(11) . . ? C72 C73 C76 112.0(10) . . ? C74 C73 C75 109.5(12) . . ? C74 C73 C76 109.4(13) . . ? C75 C73 C76 109.7(12) . . ? Ni4 O16 C77 126.0(7) . . ? Ba1 O17 C77 138.3(7) . . ? O16 C77 O17 126.1(10) . . ? O16 C77 C78 117.3(9) . . ? O17 C77 C78 116.5(10) . . ? C77 C78 C79 109.9(12) . . ? C77 C78 C80 106.6(12) . . ? C77 C78 C81 112.8(12) . . ? C77 C78 C79' 114.3(13) . . ? C77 C78 C80' 111.0(17) . . ? C77 C78 C81' 103.3(13) . . ? C79 C78 C80 108.5(8) . . ? C79 C78 C81 110.2(9) . . ? C79 C78 C79' 17.4(13) . . ? C79 C78 C80' 125.6(17) . . ? C79 C78 C81' 95.0(13) . . ? C80 C78 C81 108.7(8) . . ? C80 C78 C79' 91.3(13) . . ? C80 C78 C80' 24.8(13) . . ? C80 C78 C81' 132.2(14) . . ? C81 C78 C79' 119.9(16) . . ? C81 C78 C80' 84.9(13) . . ? C81 C78 C81' 23.8(12) . . ? C79' C78 C80' 110.0(9) . . ? C79' C78 C81' 109.2(9) . . ? C80' C78 C81' 108.7(9) . . ? Ba1 O18 C82 137.8(7) . . ? Ni5 O19 C82 128.4(7) . . ? O18 C82 O19 124.3(10) . . ? O18 C82 C83 116.0(11) . . ? O19 C82 C83 119.7(11) . . ? C82 C83 C84 109.8(14) . . ? C82 C83 C85 110.5(18) . . ? C82 C83 C86 106.0(17) . . ? C82 C83 C84' 109.1(15) . . ? C82 C83 C85' 107.8(14) . . ? C82 C83 C86' 111.7(14) . . ? C84 C83 C85 110.9(9) . . ? C84 C83 C86 109.4(9) . . ? C84 C83 C84' 31.6(12) . . ? C84 C83 C85' 78.8(13) . . ? C84 C83 C86' 132.4(17) . . ? C85 C83 C86 110.2(9) . . ? C85 C83 C84' 134.1(19) . . ? C85 C83 C85' 36.3(13) . . ? C85 C83 C86' 74.7(14) . . ? C86 C83 C84' 79.8(13) . . ? C86 C83 C85' 139.7(18) . . ? C86 C83 C86' 36.5(13) . . ? C84' C83 C85' 108.6(9) . . ? C84' C83 C86' 110.6(9) . . ? C85' C83 C86' 108.8(9) . . ? Ba1 O20 Ni5 95.2(2) . . ? Ba1 O20 C87 165.8(7) . . ? Ni5 O20 C87 89.3(6) . . ? Ni5 O21 C87 91.1(6) . . ? O20 C87 O21 117.3(10) . . ? O20 C87 C88 120.5(10) . . ? O21 C87 C88 122.0(10) . . ? C87 C88 C89 110.4(10) . . ? C87 C88 C90 106.4(12) . . ? C87 C88 C91 109.8(11) . . ? C89 C88 C90 110.1(12) . . ? C89 C88 C91 109.5(13) . . ? C90 C88 C91 110.6(12) . . ? Ba1 O22 Ni5 94.5(2) . . ? Ba1 O22 C92 142.3(6) . . ? Ni5 O22 C92 121.1(6) . . ? Ni6 O23 C92 134.5(6) . . ? O22 C92 O23 124.6(9) . . ? O22 C92 C93 116.5(9) . . ? O23 C92 C93 118.8(9) . . ? C92 C93 C94 105.2(9) . . ? C92 C93 C95 112.3(9) . . ? C92 C93 C96 112.6(9) . . ? C94 C93 C95 109.4(10) . . ? C94 C93 C96 108.5(10) . . ? C95 C93 C96 108.7(10) . . ? Ba1 O24 C97 147.6(6) . . ? Ni6 N14 N15 122.7(6) . . ? Ni6 N14 C97 133.2(7) . . ? N15 N14 C97 104.0(8) . . ? N14 N15 C99 112.3(8) . . ? O24 C97 N14 119.2(8) . . ? O24 C97 C98 129.4(9) . . ? N14 C97 C98 111.3(9) . . ? C97 C98 C99 105.4(10) . . ? N15 C99 C98 106.9(9) . . ? N15 C99 C100 121.7(11) . . ? C98 C99 C100 131.3(11) . . ? C99 C100 C101 120.5(12) . . ? C99 C100 C105 121.1(12) . . ? C101 C100 C105 118.3(12) . . ? C100 C101 C102 120.0(15) . . ? C101 C102 C103 122.2(18) . . ? C102 C103 C104 118.6(17) . . ? C103 C104 C105 123.0(18) . . ? C100 C105 C104 117.9(15) . . ? Ni8 N16 N17 118.7(6) . . ? Ni8 N16 C106 129.7(7) . . ? N17 N16 C106 104.6(8) . . ? N16 N17 C108 112.4(9) . . ? Ni5 O25 Ni6 113.2(3) . . ? Ni5 O25 C106 112.7(6) . . ? Ni6 O25 C106 118.9(6) . . ? N16 C106 O25 118.2(9) . . ? N16 C106 C107 111.3(9) . . ? O25 C106 C107 130.5(9) . . ? C106 C107 C108 106.5(10) . . ? N17 C108 C107 105.1(10) . . ? N17 C108 C109 122.4(10) . . ? C107 C108 C109 132.4(11) . . ? C108 C109 C110 120.8(11) . . ? C108 C109 C114 121.4(11) . . ? C110 C109 C114 117.4(12) . . ? C109 C110 C111 121.1(12) . . ? C110 C111 C112 120.5(13) . . ? C111 C112 C113 118.3(13) . . ? C112 C113 C114 122.0(14) . . ? C109 C114 C113 120.6(13) . . ? Ni5 N18 C115 132.8(6) . . ? Ni5 N18 N19 115.4(8) . . ? Ni5 N18 C11A 135.9(5) . . ? Ni5 N18 N19A 114.4(5) . . ? C115 N18 N19 111.8(9) . . ? C115 N18 C11A 3.1(4) . . ? C115 N18 N19A 112.8(7) . . ? N19 N18 C11A 108.7(8) . . ? N19 N18 N19A 1.1(8) . . ? C11A N18 N19A 109.7(6) . . ? Ni6 O26 Ni8 95.9(3) . . ? Ni6 O26 C115 123.5(5) . . ? Ni6 O26 C11A 126.8(5) . . ? Ni8 O26 C115 120.1(3) . . ? Ni8 O26 C11A 119.7(3) . . ? C115 O26 C11A 3.7(5) . . ? N18 C115 O26 133.3(9) . . ? N18 C115 C116 105.7(8) . . ? O26 C115 C116 121.0(10) . . ? N18 N19 C117 108.8(10) . . ? C115 C116 C117 109.4(9) . . ? N19 C117 C116 104.3(9) . . ? N19 C117 C118 112.6(12) . . ? C116 C117 C118 142.3(13) . . ? C117 C118 C119 121.3(7) . . ? C117 C118 C123 116.2(6) . . ? C119 C118 C123 120.0 . . ? C118 C119 C120 120.0 . . ? C119 C120 C121 120.0 . . ? C120 C121 C122 120.0 . . ? C121 C122 C123 120.0 . . ? C118 C123 C122 120.0 . . ? N18 C11A O26 126.5(7) . . ? N18 C11A C11B 107.3(4) . . ? O26 C11A C11B 126.1(6) . . ? N18 N19A C11C 108.3(4) . . ? C11A C11B C11C 106.2 . . ? N19A C11C C11B 108.5 . . ? N19A C11C C11D 123.4(9) . . ? C11B C11C C11D 128.1(9) . . ? C11C C11D C11E 119.7(11) . . ? C11C C11D C12J 120.3(11) . . ? C11E C11D C12J 120.0 . . ? C11D C11E C12F 120.0 . . ? C11E C12F C12H 120.0 . . ? C12F C12H C12I 120.0 . . ? C12H C12I C12J 120.0 . . ? C11D C12J C12I 120.0 . . ? Ni6 N20 N21 117.7(6) . . ? Ni6 N20 C124 135.0(7) . . ? N21 N20 C124 105.8(8) . . ? N20 N21 C126 111.5(8) . . ? Ni7 O28 C124 113.0(6) . . ? N20 C124 O28 120.9(9) . . ? N20 C124 C125 110.3(10) . . ? O28 C124 C125 128.7(10) . . ? C124 C125 C126 104.8(9) . . ? N21 C126 C125 107.5(9) . . ? N21 C126 C127 122.1(10) . . ? C125 C126 C127 130.4(9) . . ? C126 C127 C128 121.2(11) . . ? C126 C127 C132 121.9(10) . . ? C128 C127 C132 116.9(11) . . ? C127 C128 C129 122.2(13) . . ? C128 C129 C130 120.1(13) . . ? C129 C130 C131 118.6(13) . . ? C130 C131 C132 119.7(13) . . ? C127 C132 C131 122.5(12) . . ? Ni7 O29 C133 130.4(12) . . ? Ni7 O29 C13A 134.6(10) . . ? C133 O29 C13A 8(3) . . ? Ni8 O30 C133 127.8(9) . . ? Ni8 O30 C13A 128.1(10) . . ? C133 O30 C13A 8(3) . . ? O29 C133 O30 127.5(14) . . ? O29 C133 C134 109.0(12) . . ? O30 C133 C134 123.4(13) . . ? C133 C134 C135 109.6(13) . . ? C133 C134 C136 110.7(14) . . ? C133 C134 C137 109.0(15) . . ? C135 C134 C136 110.3(8) . . ? C135 C134 C137 109.1(8) . . ? C136 C134 C137 108.1(8) . . ? O29 C13A O30 124.7(14) . . ? O29 C13A C13B 122.1(13) . . ? O30 C13A C13B 113.1(12) . . ? C13A C13B C13C 113.1(15) . . ? C13A C13B C13D 107.5(14) . . ? C13A C13B C13E 107.7(15) . . ? C13C C13B C13D 109.4(9) . . ? C13C C13B C13E 109.7(9) . . ? C13D C13B C13E 109.3(8) . . ? Ni7 O31 C138 134.9(9) . . ? Ni8 O32 C138 127.7(9) . . ? O31 C138 O32 128.1(13) . . ? O31 C138 C139 114.9(13) . . ? O32 C138 C139 117.0(13) . . ? C138 C139 C140 111.8(16) . . ? C138 C139 C141 108.7(15) . . ? C138 C139 C142 104.8(15) . . ? C138 C139 C14A 111.2(17) . . ? C138 C139 C14B 108.9(15) . . ? C138 C139 C14C 106.2(16) . . ? C140 C139 C141 110.7(9) . . ? C140 C139 C142 110.2(9) . . ? C140 C139 C14A 26.2(13) . . ? C140 C139 C14B 129.7(19) . . ? C140 C139 C14C 86.8(14) . . ? C141 C139 C142 110.5(9) . . ? C141 C139 C14A 87.1(14) . . ? C141 C139 C14B 25.7(13) . . ? C141 C139 C14C 130.5(17) . . ? C142 C139 C14A 131.9(17) . . ? C142 C139 C14B 86.2(13) . . ? C142 C139 C14C 25.3(12) . . ? C14A C139 C14B 110.1(9) . . ? C14A C139 C14C 111.4(9) . . ? C14B C139 C14C 109.0(9) . . ? Ni7 O33 C143 129.8(14) . . ? O33 C143 O34 126(2) . . ? O33 C143 C144 119(2) . . ? O34 C143 C144 114.8(19) . . ? C143 C144 C145 110(2) . . ? C143 C144 C146 108(2) . . ? C143 C144 C147 107(2) . . ? C145 C144 C146 119(2) . . ? C145 C144 C147 103(2) . . ? C146 C144 C147 110(3) . . ? Ni7 N25 C164 127.2(17) . . ? Ni7 N25 N26 123.0(15) . . ? C164 N25 N26 107.1(14) . . ? N25 C164 O39 123.6(19) . . ? N25 C164 C165 108.7(14) . . ? O39 C164 C165 127.7(19) . . ? N25 N26 C166 111.2(14) . . ? C164 C165 C166 108.3(14) . . ? N26 C166 C165 104.6(13) . . ? N26 C166 C167 118.5(17) . . ? C165 C166 C167 136.0(17) . . ? C166 C167 C168 122.2(14) . . ? C166 C167 C172 117.8(14) . . ? C168 C167 C172 120.0 . . ? C167 C168 C169 120.0 . . ? C168 C169 C170 120.0 . . ? C169 C170 C171 120.0 . . ? C170 C171 C172 120.0 . . ? C167 C172 C171 120.0 . . ? Ni8 N22 N23 123.0(7) . . ? Ni8 N22 C153 132.9(10) . . ? N23 N22 C153 102.7(11) . . ? N22 N23 C155 113.9(11) . . ? O37 C153 N22 119.9(14) . . ? O37 C153 C154 127.3(14) . . ? N22 C153 C154 112.8(14) . . ? C153 C154 C155 105.3(13) . . ? N23 C155 C154 105.2(14) . . ? N23 C155 C156 125.6(12) . . ? C154 C155 C156 129.0(13) . . ? C155 C156 C157 124.6(13) . . ? C155 C156 C161 119.5(14) . . ? C157 C156 C161 115.8(15) . . ? C156 C157 C158 123.7(14) . . ? C157 C158 C159 118.3(16) . . ? C158 C159 C160 119.5(17) . . ? C159 C160 C161 122.5(16) . . ? C156 C161 C160 120.0(16) . . ? Ni7 N24 C162 163.0(17) . . ? N24 C162 C163 164(3) . . ? N11S C11S C12S 177.6(18) . . ? N21S C21S C22S 163(4) . . ? N31S C31S C32S 171(5) . . ? N41S C41S C42S 177(6) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O2 H2 O7 0.84 1.79 2.535(10) 147.2 . N2 H2 O5 0.88 2.27 2.776(10) 116.0 . N4 H4 O12 0.88 2.30 2.753(16) 112.2 . N7 H7A N8 0.88 2.49 2.961(11) 114.5 . N7 H7A O14 0.88 2.56 3.428(11) 169.1 . O8 H8A O4 0.84 1.81 2.616(11) 161.5 . N9 H9A N11S 0.88 2.27 3.038(15) 145.1 . N11 H11 O16 0.88 2.19 2.725(16) 118.6 . N11' H11' O16 0.88 2.18 2.709(10) 117.8 . N13 H13 O7 0.88 1.97 2.782(10) 153.5 . N15 H15 O28 0.88 2.04 2.863(11) 155.1 . N17 H17 O2WA 0.88 2.53 3.30(4) 147.1 . N19 H19 O19 0.88 2.17 2.712(16) 119.1 . N19A H19A O19 0.88 2.14 2.690(11) 119.6 . N21 H21A O23 0.88 2.30 2.753(10) 111.7 . O34 H34 O28 0.84 1.65 2.475(16) 168.0 . O39 H39A O28 0.84 1.85 2.64(2) 155.3 . N26 H26A O31 0.88 2.32 2.77(3) 111.3 . O37 H37A O30 0.84 1.84 2.586(13) 147.6 . N23 H23 N16 0.88 2.51 2.946(13) 111.5 . N23 H23 O21 0.88 2.56 3.424(13) 169.0 . _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 22.65 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 1.062 _refine_diff_density_min -0.791 _refine_diff_density_rms 0.125