# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Jie Dai' _publ_contact_author_email Daijie@suda.edu.cn _publ_section_title ; Indium sulfide clusters integrated with 2,2'-bipyridine complexes ; loop_ _publ_author_name 'Ya-Ping Zhang' 'Xu Zhang' 'Wen-Qin Mu' 'Wen Lu' 'Guo-Qing Bian' ; Qin-Yu Zhu ; 'Jie Dai' # Attachment '- Mb-InS-1-3-R4.CIF' data_Mb-InS-1 _database_code_depnum_ccdc_archive 'CCDC 809897' #TrackingRef '- Mb-InS-1-3-R4.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C104 H108 In10 N20 Ni3 O10 S20' _chemical_formula_weight 3763.60 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 '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 monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_space_group_name_Hall '-P 2ybc ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.9718(15) _cell_length_b 27.801(2) _cell_length_c 29.551(3) _cell_angle_alpha 90.00 _cell_angle_beta 96.497(3) _cell_angle_gamma 90.00 _cell_volume 13854(2) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 46088 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description Block _exptl_crystal_colour pink _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 1.818 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7440 _exptl_absorpt_coefficient_mu 2.387 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5345 _exptl_absorpt_correction_T_max 0.6468 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67198 _diffrn_reflns_av_R_equivalents 0.0663 _diffrn_reflns_av_sigmaI/netI 0.1225 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 33 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 24219 _reflns_number_gt 12054 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Two py rings including N16, C76, C77, C78, C79, C80 ring and N20, C96, C97, C98, C99, C100 ring have been constrained to be the rigid groups. Two ethylene glycol molecules and six water molecules contribution to the scattering factors has been taken into account with PLATON/SQUEEZE. ; _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^)+(0.0000P)^2^+180.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 24219 _refine_ls_number_parameters 1337 _refine_ls_number_restraints 623 _refine_ls_R_factor_all 0.1811 _refine_ls_R_factor_gt 0.1010 _refine_ls_wR_factor_ref 0.1914 _refine_ls_wR_factor_gt 0.1594 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.009 _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 In1 In 0.00492(8) 0.36684(5) 0.35895(4) 0.0905(4) Uani 1 1 d . . . In2 In -0.10487(8) 0.48467(4) 0.32858(3) 0.0873(4) Uani 1 1 d . . . In3 In -0.06140(7) 0.38760(4) 0.23039(3) 0.0764(3) Uani 1 1 d . . . In4 In -0.21838(7) 0.35267(4) 0.32048(3) 0.0821(4) Uani 1 1 d . . . In5 In -0.22783(12) 0.59581(5) 0.29143(4) 0.1316(7) Uani 1 1 d . . . In6 In -0.19167(8) 0.50917(4) 0.19465(3) 0.0878(3) Uani 1 1 d . . . In7 In -0.34148(9) 0.47677(6) 0.28863(4) 0.1097(5) Uani 1 1 d . . . In8 In -0.14629(8) 0.41409(4) 0.10634(3) 0.0878(3) Uani 1 1 d . . . In9 In -0.29798(7) 0.37949(5) 0.18772(3) 0.0844(4) Uani 1 1 d . . . In10 In -0.43943(9) 0.35236(7) 0.27765(4) 0.1262(6) Uani 1 1 d . . . S1 S 0.1138(3) 0.3320(2) 0.41197(18) 0.1255(19) Uani 1 1 d . . . S2 S 0.0064(3) 0.45226(17) 0.37703(14) 0.0946(14) Uani 1 1 d . . . S3 S 0.0434(3) 0.3534(2) 0.28222(15) 0.1086(17) Uani 1 1 d . . . S4 S -0.1138(3) 0.32258(16) 0.37490(15) 0.1008(15) Uani 1 1 d . . . S5 S -0.1181(4) 0.56872(18) 0.34572(15) 0.121(2) Uani 1 1 d . . . S6 S -0.0792(3) 0.47443(16) 0.24685(12) 0.0892(13) Uani 1 1 d . . . S7 S -0.2296(3) 0.44016(16) 0.33987(13) 0.0866(13) Uani 1 1 d . . . S8 S -0.0295(3) 0.38283(18) 0.15277(13) 0.0909(13) Uani 1 1 d . . . S9 S -0.1866(3) 0.34354(15) 0.23985(12) 0.0763(11) Uani 1 1 d . . . S10 S -0.3411(3) 0.31266(19) 0.33151(13) 0.1046(16) Uani 1 1 d . . . S11 S -0.2480(7) 0.6830(2) 0.3033(2) 0.217(5) Uani 1 1 d . . . S12 S -0.2058(4) 0.59314(17) 0.21093(15) 0.126(2) Uani 1 1 d . . . S13 S -0.3508(4) 0.5605(2) 0.30768(18) 0.145(3) Uani 1 1 d . . . S14 S -0.1708(3) 0.49980(15) 0.11593(12) 0.0878(3) Uani 1 1 d . . . S15 S -0.3155(3) 0.46602(18) 0.20699(13) 0.0966(15) Uani 1 1 d . . . S16 S -0.4658(3) 0.4362(3) 0.29604(19) 0.143(2) Uani 1 1 d . . . S17 S -0.1137(3) 0.40344(18) 0.02697(13) 0.0991(15) Uani 1 1 d . . . S18 S -0.2713(3) 0.37141(17) 0.10937(13) 0.0946(14) Uani 1 1 d . . . S19 S -0.4177(3) 0.3373(2) 0.19872(15) 0.125(2) Uani 1 1 d . . . S20 S -0.5682(4) 0.3115(5) 0.2808(2) 0.256(6) Uani 1 1 d . . . Ni1 Ni 0.22047(14) 0.59767(8) 0.40209(7) 0.0881(6) Uani 1 1 d . . . Ni2 Ni 0.81700(14) 0.80341(8) 0.44973(7) 0.0901(7) Uani 1 1 d . . . Ni3 Ni 0.71195(17) 1.09459(13) 0.34549(10) 0.1404(11) Uani 1 1 d U . . N1 N 0.1320(9) 0.5860(5) 0.4426(4) 0.089(4) Uani 1 1 d . . . N2 N 0.2818(11) 0.6102(5) 0.4668(4) 0.094(4) Uani 1 1 d . . . N5 N 0.1475(7) 0.5924(5) 0.3407(4) 0.073(3) Uani 1 1 d . . . N6 N 0.1864(9) 0.6687(4) 0.3910(4) 0.092(4) Uani 1 1 d . . . N7 N 0.7899(14) 0.7308(6) 0.4457(6) 0.110(6) Uani 1 1 d . . . N8 N 0.9266(8) 0.7733(5) 0.4696(4) 0.089(4) Uani 1 1 d U . . N9 N 0.7988(9) 0.8138(5) 0.5168(5) 0.105(5) Uani 1 1 d . . . N10 N 0.8518(8) 0.8749(4) 0.4592(4) 0.085(4) Uani 1 1 d . . . N11 N 0.7106(11) 0.8259(6) 0.4275(7) 0.142(4) Uani 1 1 d U . . N12 N 0.8206(10) 0.8058(5) 0.3799(4) 0.088(4) Uani 1 1 d . . . N14 N 0.8339(13) 1.0842(8) 0.3604(7) 0.169(5) Uani 1 1 d DU . . N15 N 0.6924(12) 1.0533(9) 0.4012(7) 0.149(8) Uani 1 1 d U . . N18 N 0.7210(12) 1.1484(7) 0.2970(6) 0.133(6) Uani 1 1 d U . . C1 C 0.0585(13) 0.5714(6) 0.4298(5) 0.101(6) Uani 1 1 d . . . H1 H 0.0434 0.5689 0.3983 0.121 Uiso 1 1 calc R . . C2 C 0.0027(13) 0.5598(7) 0.4576(6) 0.120(6) Uani 1 1 d U . . H2 H -0.0482 0.5490 0.4462 0.144 Uiso 1 1 calc R . . C3 C 0.0263(14) 0.5650(7) 0.5049(6) 0.125(6) Uani 1 1 d U . . H3 H -0.0091 0.5571 0.5260 0.149 Uiso 1 1 calc R . . C4 C 0.0992(14) 0.5813(7) 0.5196(6) 0.116(6) Uani 1 1 d U . . H4 H 0.1135 0.5850 0.5511 0.139 Uiso 1 1 calc R . . C5 C 0.1561(13) 0.5931(6) 0.4889(5) 0.094(6) Uani 1 1 d . . . C6 C 0.3560(13) 0.6239(8) 0.4758(7) 0.122(7) Uani 1 1 d . . . H6 H 0.3893 0.6270 0.4526 0.147 Uiso 1 1 calc R . . C7 C 0.3836(14) 0.6336(10) 0.5213(8) 0.154(10) Uani 1 1 d . . . H7 H 0.4373 0.6419 0.5278 0.185 Uiso 1 1 calc R . . C8 C 0.340(2) 0.6321(11) 0.5563(9) 0.174(12) Uani 1 1 d . . . H8 H 0.3617 0.6400 0.5861 0.209 Uiso 1 1 calc R . . C9 C 0.2645(17) 0.6186(9) 0.5464(6) 0.143(9) Uani 1 1 d . . . H9 H 0.2309 0.6167 0.5696 0.172 Uiso 1 1 calc R . . C10 C 0.2352(12) 0.6072(7) 0.5011(7) 0.096(5) Uani 1 1 d . . . N3 N 0.2626(9) 0.5263(5) 0.3996(4) 0.0881(6) Uani 1 1 d U . . C11 C 0.2199(14) 0.4929(7) 0.4175(8) 0.143(4) Uani 1 1 d DU . . H11 H 0.1780 0.5009 0.4343 0.172 Uiso 1 1 calc R . . C12 C 0.2419(15) 0.4417(8) 0.4095(9) 0.171(4) Uani 1 1 d DU . . H12 H 0.2151 0.4147 0.4193 0.205 Uiso 1 1 calc R . . C13 C 0.3119(15) 0.4397(9) 0.3841(9) 0.182(5) Uani 1 1 d DU . . H13 H 0.3286 0.4082 0.3790 0.219 Uiso 1 1 calc R . . C14 C 0.3614(15) 0.4767(8) 0.3650(9) 0.167(4) Uani 1 1 d DU . . H14 H 0.4038 0.4711 0.3478 0.200 Uiso 1 1 calc R . . C15 C 0.3316(15) 0.5242(9) 0.3780(8) 0.136(3) Uani 1 1 d DU . . N4 N 0.3233(12) 0.6034(9) 0.3687(6) 0.143(4) Uani 1 1 d U . . C16 C 0.3493(16) 0.6443(11) 0.3565(8) 0.155(5) Uani 1 1 d U . . H16 H 0.3201 0.6726 0.3592 0.186 Uiso 1 1 calc R . . C17 C 0.4286(17) 0.6453(11) 0.3374(8) 0.168(5) Uani 1 1 d U . . H17 H 0.4547 0.6735 0.3298 0.201 Uiso 1 1 calc R . . C18 C 0.4557(17) 0.6018(12) 0.3328(9) 0.168(5) Uani 1 1 d U . . H18 H 0.5004 0.6016 0.3167 0.201 Uiso 1 1 calc R . . C19 C 0.4371(16) 0.5593(11) 0.3447(8) 0.162(5) Uani 1 1 d U . . H19 H 0.4647 0.5306 0.3407 0.194 Uiso 1 1 calc R . . C20 C 0.3597(17) 0.5651(12) 0.3669(8) 0.149(4) Uani 1 1 d U . . C21 C 0.1312(11) 0.5535(6) 0.3159(6) 0.098(5) Uani 1 1 d . . . H21 H 0.1588 0.5252 0.3249 0.117 Uiso 1 1 calc R . . C22 C 0.0766(14) 0.5514(8) 0.2777(7) 0.122(7) Uani 1 1 d U . . H22 H 0.0670 0.5229 0.2609 0.146 Uiso 1 1 calc R . . C23 C 0.0387(14) 0.5917(8) 0.2662(7) 0.125(7) Uani 1 1 d U . . H23 H 0.0004 0.5914 0.2406 0.150 Uiso 1 1 calc R . . C24 C 0.0521(12) 0.6336(7) 0.2893(5) 0.111(6) Uani 1 1 d . . . H24 H 0.0243 0.6620 0.2806 0.134 Uiso 1 1 calc R . . C25 C 0.1091(10) 0.6319(6) 0.3264(4) 0.077(4) Uani 1 1 d . . . C26 C 0.2073(14) 0.7075(6) 0.4167(6) 0.130(8) Uani 1 1 d . . . H26 H 0.2431 0.7027 0.4429 0.156 Uiso 1 1 calc R . . C27 C 0.1816(18) 0.7523(7) 0.4082(8) 0.162(11) Uani 1 1 d . . . H27 H 0.2001 0.7777 0.4275 0.195 Uiso 1 1 calc R . . C28 C 0.1291(17) 0.7606(7) 0.3717(9) 0.152(10) Uani 1 1 d . . . H28 H 0.1100 0.7919 0.3655 0.183 Uiso 1 1 calc R . . C29 C 0.1030(13) 0.7231(7) 0.3434(7) 0.116(7) Uani 1 1 d . . . H29 H 0.0664 0.7284 0.3176 0.139 Uiso 1 1 calc R . . C30 C 0.1335(11) 0.6757(6) 0.3544(5) 0.090(5) Uani 1 1 d . . . C31 C 0.7221(15) 0.7123(9) 0.4279(7) 0.139(9) Uani 1 1 d . . . H31 H 0.6785 0.7329 0.4208 0.166 Uiso 1 1 calc R . . C32 C 0.7125(18) 0.6624(8) 0.4191(9) 0.162(8) Uani 1 1 d U . . H32 H 0.6629 0.6497 0.4078 0.194 Uiso 1 1 calc R . . C33 C 0.7769(19) 0.6337(9) 0.4276(9) 0.168(8) Uani 1 1 d U . . H33 H 0.7717 0.6004 0.4228 0.201 Uiso 1 1 calc R . . C34 C 0.8498(18) 0.6527(8) 0.4430(9) 0.166(8) Uani 1 1 d U . . H34 H 0.8962 0.6340 0.4470 0.199 Uiso 1 1 calc R . . C35 C 0.8495(19) 0.7010(9) 0.4522(7) 0.124(8) Uani 1 1 d . . . C36 C 0.9939(13) 0.7944(8) 0.4856(7) 0.118(6) Uani 1 1 d U . . H36 H 0.9960 0.8279 0.4817 0.142 Uiso 1 1 calc R . . C37 C 1.0587(15) 0.7741(9) 0.5065(7) 0.138(7) Uani 1 1 d U . . H37 H 1.1016 0.7932 0.5187 0.166 Uiso 1 1 calc R . . C38 C 1.0627(16) 0.7264(9) 0.5100(8) 0.145(6) Uani 1 1 d U . . H38 H 1.1078 0.7108 0.5245 0.173 Uiso 1 1 calc R . . C39 C 0.9921(16) 0.6992(9) 0.4897(7) 0.142(6) Uani 1 1 d U . . H39 H 0.9923 0.6654 0.4897 0.170 Uiso 1 1 calc R . . C40 C 0.9270(16) 0.7238(7) 0.4712(7) 0.116(6) Uani 1 1 d U . . C41 C 0.7716(13) 0.7807(8) 0.5418(7) 0.133(8) Uani 1 1 d . . . H41 H 0.7651 0.7490 0.5308 0.160 Uiso 1 1 calc R . . C42 C 0.7509(14) 0.7930(8) 0.5876(7) 0.142(6) Uani 1 1 d U . . H42 H 0.7294 0.7698 0.6057 0.170 Uiso 1 1 calc R . . C43 C 0.7639(14) 0.8397(8) 0.6032(7) 0.139(6) Uani 1 1 d U . . H43 H 0.7535 0.8481 0.6328 0.166 Uiso 1 1 calc R . . C44 C 0.7918(10) 0.8735(7) 0.5757(6) 0.099(6) Uani 1 1 d . . . H44 H 0.7985 0.9057 0.5851 0.118 Uiso 1 1 calc R . . C45 C 0.8103(10) 0.8587(6) 0.5329(5) 0.083(5) Uani 1 1 d . . . C46 C 0.8831(11) 0.9027(6) 0.4281(5) 0.099(6) Uani 1 1 d . . . H46 H 0.8900 0.8896 0.3995 0.119 Uiso 1 1 calc R . . C47 C 0.9052(11) 0.9497(6) 0.4373(6) 0.098(4) Uani 1 1 d U . . H47 H 0.9264 0.9686 0.4153 0.118 Uiso 1 1 calc R . . C48 C 0.8953(11) 0.9686(7) 0.4803(6) 0.102(5) Uani 1 1 d U . . H48 H 0.9094 1.0007 0.4873 0.122 Uiso 1 1 calc R . . C49 C 0.8653(10) 0.9404(6) 0.5120(6) 0.087(5) Uani 1 1 d . . . H49 H 0.8585 0.9529 0.5408 0.105 Uiso 1 1 calc R . . C50 C 0.8444(10) 0.8918(6) 0.5012(5) 0.082(5) Uani 1 1 d . . . C51 C 0.6500(15) 0.8377(8) 0.4540(9) 0.153(5) Uani 1 1 d U . . H51 H 0.6604 0.8310 0.4853 0.184 Uiso 1 1 calc R . . C52 C 0.5763(15) 0.8583(9) 0.4400(9) 0.160(5) Uani 1 1 d U . . H52 H 0.5382 0.8645 0.4599 0.192 Uiso 1 1 calc R . . C53 C 0.5642(15) 0.8689(9) 0.3927(9) 0.161(5) Uani 1 1 d U . . H53 H 0.5170 0.8843 0.3807 0.193 Uiso 1 1 calc R . . C54 C 0.6226(15) 0.8567(9) 0.3625(9) 0.157(5) Uani 1 1 d U . . H54 H 0.6147 0.8622 0.3310 0.189 Uiso 1 1 calc R . . C55 C 0.6906(16) 0.8363(8) 0.3840(9) 0.142(4) Uani 1 1 d U . . C56 C 0.8818(12) 0.7919(6) 0.3589(6) 0.092(5) Uani 1 1 d . . . H56 H 0.9284 0.7827 0.3771 0.110 Uiso 1 1 calc R . . C57 C 0.8820(14) 0.7902(8) 0.3130(6) 0.125(8) Uani 1 1 d . . . H57 H 0.9251 0.7777 0.2994 0.150 Uiso 1 1 calc R . . C58 C 0.8133(18) 0.8082(9) 0.2868(8) 0.151(10) Uani 1 1 d . . . H58 H 0.8105 0.8105 0.2549 0.182 Uiso 1 1 calc R . . C59 C 0.7522(15) 0.8219(8) 0.3092(9) 0.136(5) Uani 1 1 d U . . H59 H 0.7055 0.8325 0.2919 0.164 Uiso 1 1 calc R . . C60 C 0.7541(15) 0.8215(8) 0.3555(9) 0.131(5) Uani 1 1 d U . . N13 N 0.7309(16) 1.0300(8) 0.2994(7) 0.177(4) Uani 1 1 d U . . C61 C 0.658(2) 1.0106(11) 0.2725(9) 0.192(5) Uani 1 1 d DU . . H61 H 0.6044 1.0209 0.2677 0.231 Uiso 1 1 calc R . . C62 C 0.6998(19) 0.9704(11) 0.2569(10) 0.200(6) Uani 1 1 d DU . . H62 H 0.6622 0.9535 0.2372 0.240 Uiso 1 1 calc R . . C63 C 0.7720(17) 0.9435(11) 0.2569(9) 0.202(6) Uani 1 1 d DU . . H63 H 0.7824 0.9161 0.2399 0.243 Uiso 1 1 calc R . . C64 C 0.8237(16) 0.9696(10) 0.2895(9) 0.194(5) Uani 1 1 d DU . . H64 H 0.8740 0.9564 0.2982 0.233 Uiso 1 1 calc RD . . C65 C 0.8048(19) 1.0156(11) 0.3107(9) 0.178(5) Uani 1 1 d DU . . C66 C 0.8792(15) 1.1094(10) 0.3911(8) 0.166(5) Uani 1 1 d DU . . H66 H 0.8545 1.1315 0.4090 0.199 Uiso 1 1 calc R . . C67 C 0.9652(15) 1.1048(10) 0.3991(8) 0.168(5) Uani 1 1 d DU . . H67 H 0.9977 1.1258 0.4178 0.201 Uiso 1 1 calc R . . C68 C 0.9956(16) 1.0644(9) 0.3752(8) 0.172(5) Uani 1 1 d DU . . H68 H 1.0508 1.0598 0.3793 0.206 Uiso 1 1 calc R . . C69 C 0.9495(14) 1.0302(9) 0.3454(8) 0.170(5) Uani 1 1 d DU . . H69 H 0.9701 1.0032 0.3316 0.204 Uiso 1 1 calc RD . . C70 C 0.8653(17) 1.0449(10) 0.3405(9) 0.170(4) Uani 1 1 d DU . . C71 C 0.6889(13) 1.0055(10) 0.4033(9) 0.153(8) Uani 1 1 d U . . H71 H 0.6873 0.9887 0.3756 0.184 Uiso 1 1 calc R . . C72 C 0.6875(14) 0.9780(12) 0.4429(9) 0.166(12) Uani 1 1 d U . . H72 H 0.6843 0.9443 0.4416 0.199 Uiso 1 1 calc R . . C73 C 0.6908(15) 1.0015(12) 0.4833(10) 0.166(12) Uani 1 1 d U . . H73 H 0.6896 0.9842 0.5105 0.199 Uiso 1 1 calc R . . C74 C 0.6960(10) 1.0505(10) 0.4840(7) 0.141(10) Uani 1 1 d . . . H74 H 0.6996 1.0680 0.5114 0.170 Uiso 1 1 calc R . . C75 C 0.6958(12) 1.0741(11) 0.4402(9) 0.152(11) Uani 1 1 d . . . N16 N 0.7058(7) 1.1436(5) 0.3917(5) 0.160(9) Uani 1 1 d GU . . C76 C 0.7135(7) 1.1931(5) 0.3872(4) 0.174(9) Uani 1 1 d GU . . H76 H 0.7180 1.2066 0.3584 0.209 Uiso 1 1 calc R . . C77 C 0.7146(9) 1.2227(5) 0.4251(6) 0.173(7) Uani 1 1 d GU . . H77 H 0.7199 1.2562 0.4220 0.207 Uiso 1 1 calc R . . C78 C 0.7080(9) 1.2028(7) 0.4677(5) 0.176(7) Uani 1 1 d GU . . H78 H 0.7088 1.2228 0.4934 0.211 Uiso 1 1 calc R . . C79 C 0.7003(8) 1.1533(7) 0.4723(4) 0.170(7) Uani 1 1 d GU . . H79 H 0.6958 1.1399 0.5010 0.204 Uiso 1 1 calc R . . C80 C 0.6992(8) 1.1237(5) 0.4343(6) 0.165(7) Uani 1 1 d GU . . N17 N 0.5931(12) 1.0979(8) 0.3195(6) 0.150(6) Uani 1 1 d U . . C81 C 0.5333(14) 1.0745(10) 0.3253(7) 0.139(8) Uani 1 1 d . . . H81 H 0.5414 1.0457 0.3418 0.167 Uiso 1 1 calc R . . C82 C 0.4558(14) 1.0864(11) 0.3102(8) 0.158(10) Uani 1 1 d . . . H82 H 0.4151 1.0647 0.3152 0.190 Uiso 1 1 calc R . . C83 C 0.4389(18) 1.1238(11) 0.2909(9) 0.166(7) Uani 1 1 d U . . H83 H 0.3859 1.1341 0.2858 0.199 Uiso 1 1 calc R . . C84 C 0.5022(16) 1.1524(10) 0.2756(8) 0.161(6) Uani 1 1 d U . . H84 H 0.4919 1.1790 0.2562 0.194 Uiso 1 1 calc R . . C85 C 0.5821(15) 1.1379(10) 0.2919(8) 0.154(5) Uani 1 1 d DU . . C86 C 0.7873(16) 1.1671(8) 0.2875(8) 0.147(6) Uani 1 1 d U . . H86 H 0.8348 1.1527 0.3003 0.176 Uiso 1 1 calc R . . C87 C 0.7926(16) 1.2072(8) 0.2596(8) 0.141(7) Uani 1 1 d U . . H87 H 0.8413 1.2200 0.2530 0.169 Uiso 1 1 calc R . . C88 C 0.7210(17) 1.2266(8) 0.2426(7) 0.133(7) Uani 1 1 d U . . H88 H 0.7189 1.2545 0.2244 0.159 Uiso 1 1 calc R . . C89 C 0.6565(17) 1.2060(7) 0.2520(7) 0.138(8) Uani 1 1 d U . . H89 H 0.6085 1.2191 0.2384 0.166 Uiso 1 1 calc R . . C90 C 0.6516(15) 1.1678(9) 0.2791(6) 0.130(8) Uani 1 1 d D . . N19 N -0.4479(13) 0.4740(8) 0.0541(7) 0.172(5) Uani 1 1 d U . . C91 C -0.3997(16) 0.4970(12) 0.0917(9) 0.177(6) Uani 1 1 d U . . H91 H -0.3787 0.4782 0.1167 0.212 Uiso 1 1 calc R . . C92 C -0.3836(17) 0.5469(12) 0.0917(9) 0.176(6) Uani 1 1 d U . . H92 H -0.3484 0.5604 0.1151 0.211 Uiso 1 1 calc R . . C93 C -0.4160(15) 0.5728(11) 0.0608(8) 0.169(5) Uani 1 1 d U . . H93 H -0.4055 0.6059 0.0632 0.202 Uiso 1 1 calc R . . C94 C -0.4647(15) 0.5582(11) 0.0240(8) 0.155(5) Uani 1 1 d U . . H94 H -0.4880 0.5804 0.0025 0.187 Uiso 1 1 calc R . . C95 C -0.4792(15) 0.5098(12) 0.0190(7) 0.155(5) Uani 1 1 d U . . N20 N 0.4076(18) 0.4614(8) 0.4988(5) 0.312(9) Uani 1 1 d GU . . C96 C 0.3466(15) 0.4542(9) 0.5257(8) 0.312(10) Uani 1 1 d GU . . H96 H 0.3056 0.4325 0.5164 0.375 Uiso 1 1 calc R . . C97 C 0.3463(14) 0.4792(10) 0.5664(7) 0.306(10) Uani 1 1 d GU . . H97 H 0.3051 0.4743 0.5847 0.367 Uiso 1 1 calc R . . C98 C 0.4070(17) 0.5114(8) 0.5802(6) 0.303(10) Uani 1 1 d GU . . H98 H 0.4068 0.5282 0.6078 0.363 Uiso 1 1 calc R . . C99 C 0.4680(15) 0.5186(9) 0.5533(8) 0.299(10) Uani 1 1 d GU . . H99 H 0.5091 0.5403 0.5627 0.359 Uiso 1 1 calc R . . C100 C 0.4683(14) 0.4936(10) 0.5126(7) 0.301(10) Uani 1 1 d GU . . 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 In1 0.0979(9) 0.1052(9) 0.0643(7) -0.0020(6) -0.0086(6) 0.0036(8) In2 0.1255(11) 0.0855(8) 0.0518(6) 0.0014(6) 0.0134(6) -0.0067(8) In3 0.0899(8) 0.0872(8) 0.0513(6) -0.0016(5) 0.0052(5) -0.0063(7) In4 0.1006(9) 0.0921(8) 0.0513(6) 0.0167(6) -0.0013(6) -0.0132(7) In5 0.242(2) 0.0893(10) 0.0649(8) 0.0079(7) 0.0237(10) 0.0437(11) In6 0.1371(8) 0.0782(5) 0.0507(4) 0.0076(4) 0.0212(4) 0.0022(5) In7 0.1301(12) 0.1422(12) 0.0603(7) 0.0191(7) 0.0262(7) 0.0378(10) In8 0.1371(8) 0.0782(5) 0.0507(4) 0.0076(4) 0.0212(4) 0.0022(5) In9 0.0924(9) 0.1082(9) 0.0511(6) 0.0169(6) 0.0020(6) -0.0076(7) In10 0.0957(10) 0.2105(18) 0.0706(8) 0.0367(10) 0.0010(7) -0.0301(11) S1 0.121(4) 0.151(5) 0.096(4) 0.005(3) -0.023(3) 0.019(4) S2 0.117(4) 0.101(3) 0.063(2) -0.003(2) -0.005(2) -0.014(3) S3 0.105(4) 0.150(5) 0.067(3) -0.018(3) -0.007(3) 0.022(3) S4 0.127(4) 0.086(3) 0.081(3) 0.020(2) -0.023(3) -0.011(3) S5 0.204(6) 0.091(3) 0.067(3) -0.007(2) 0.007(3) 0.003(4) S6 0.126(4) 0.093(3) 0.052(2) -0.002(2) 0.020(2) -0.022(3) S7 0.108(3) 0.100(3) 0.053(2) 0.012(2) 0.017(2) 0.001(3) S8 0.096(3) 0.121(4) 0.056(2) -0.009(2) 0.009(2) 0.003(3) S9 0.096(3) 0.083(3) 0.0475(19) 0.0054(18) -0.0038(19) -0.010(2) S10 0.125(4) 0.134(4) 0.052(2) 0.025(2) -0.004(2) -0.039(3) S11 0.442(15) 0.093(4) 0.123(5) -0.002(4) 0.062(7) 0.059(6) S12 0.238(7) 0.079(3) 0.065(3) 0.012(2) 0.032(3) 0.020(4) S13 0.202(7) 0.144(5) 0.096(4) 0.035(3) 0.050(4) 0.079(5) S14 0.1371(8) 0.0782(5) 0.0507(4) 0.0076(4) 0.0212(4) 0.0022(5) S15 0.120(4) 0.115(4) 0.057(2) 0.022(2) 0.021(2) 0.024(3) S16 0.113(4) 0.220(7) 0.102(4) 0.020(4) 0.041(3) 0.038(5) S17 0.133(4) 0.113(4) 0.053(2) 0.000(2) 0.020(2) 0.006(3) S18 0.122(4) 0.110(3) 0.051(2) 0.004(2) 0.005(2) -0.010(3) S19 0.105(4) 0.205(6) 0.061(3) 0.031(3) -0.013(3) -0.044(4) S20 0.129(6) 0.512(18) 0.122(5) 0.073(8) -0.014(4) -0.130(8) Ni1 0.1147(18) 0.0847(14) 0.0642(12) -0.0073(10) 0.0069(12) 0.0077(13) Ni2 0.1124(18) 0.0835(15) 0.0784(14) -0.0262(11) 0.0282(13) -0.0196(13) Ni3 0.111(2) 0.183(3) 0.126(2) 0.073(2) 0.0062(18) -0.024(2) N1 0.118(12) 0.086(10) 0.062(8) 0.008(7) 0.012(8) -0.015(9) N2 0.122(13) 0.101(11) 0.057(8) 0.009(7) -0.002(9) 0.000(10) N5 0.088(9) 0.080(9) 0.052(7) -0.011(7) 0.018(6) -0.001(8) N6 0.156(14) 0.068(8) 0.050(7) 0.006(6) 0.000(8) -0.013(9) N7 0.153(18) 0.084(12) 0.100(12) -0.021(10) 0.044(12) -0.021(12) N8 0.086(10) 0.092(10) 0.088(9) -0.007(8) 0.008(8) 0.014(8) N9 0.155(14) 0.079(10) 0.093(10) -0.024(8) 0.070(10) -0.026(10) N10 0.114(11) 0.077(9) 0.066(8) -0.022(7) 0.020(8) -0.028(8) N11 0.134(10) 0.134(9) 0.149(10) -0.070(8) -0.017(8) -0.007(8) N12 0.106(12) 0.084(10) 0.074(9) -0.031(7) 0.018(9) -0.022(9) N14 0.172(10) 0.201(11) 0.139(10) 0.015(8) 0.048(8) -0.013(9) N15 0.112(11) 0.19(2) 0.140(12) 0.100(15) 0.014(10) 0.011(14) N18 0.134(14) 0.155(13) 0.112(11) 0.058(10) 0.019(10) -0.014(11) C1 0.152(19) 0.097(13) 0.052(9) 0.020(9) 0.010(11) -0.035(13) C2 0.157(15) 0.138(14) 0.070(9) 0.013(10) 0.030(10) -0.046(12) C3 0.164(15) 0.132(13) 0.082(9) 0.018(10) 0.032(11) -0.036(12) C4 0.171(17) 0.123(14) 0.057(9) 0.022(9) 0.025(11) -0.023(13) C5 0.143(18) 0.093(12) 0.049(9) 0.016(8) 0.017(11) 0.026(12) C6 0.109(17) 0.150(19) 0.099(15) -0.015(13) -0.025(13) -0.016(15) C7 0.118(19) 0.24(3) 0.094(16) -0.024(18) -0.025(15) -0.005(19) C8 0.19(3) 0.25(3) 0.081(17) -0.033(19) -0.016(19) 0.01(3) C9 0.17(2) 0.21(3) 0.044(11) -0.005(13) -0.003(13) 0.00(2) C10 0.084(13) 0.107(14) 0.094(14) 0.016(11) 0.001(11) 0.028(11) N3 0.1147(18) 0.0847(14) 0.0642(12) -0.0073(10) 0.0069(12) 0.0077(13) C11 0.162(8) 0.111(7) 0.158(8) 0.017(7) 0.022(7) 0.006(7) C12 0.186(9) 0.123(6) 0.207(10) 0.007(9) 0.039(8) 0.011(8) C13 0.190(10) 0.151(8) 0.211(10) 0.001(9) 0.047(8) 0.021(8) C14 0.172(9) 0.153(9) 0.182(9) -0.021(8) 0.049(8) 0.030(7) C15 0.142(7) 0.145(7) 0.126(7) -0.027(7) 0.029(5) 0.025(6) N4 0.151(9) 0.162(9) 0.114(8) -0.015(9) -0.003(7) 0.010(9) C16 0.157(10) 0.182(10) 0.124(9) 0.002(10) 0.000(8) 0.005(10) C17 0.164(10) 0.196(11) 0.140(9) 0.005(10) 0.006(8) 0.004(11) C18 0.164(10) 0.198(11) 0.142(9) 0.000(11) 0.015(8) 0.008(10) C19 0.156(10) 0.190(11) 0.138(9) -0.011(10) 0.012(8) 0.012(10) C20 0.150(8) 0.169(9) 0.125(7) -0.017(8) 0.007(7) 0.010(8) C21 0.119(16) 0.085(12) 0.091(13) -0.016(10) 0.022(12) -0.019(11) C22 0.156(19) 0.114(15) 0.097(13) -0.032(12) 0.013(13) -0.017(14) C23 0.165(19) 0.124(15) 0.081(11) -0.023(13) -0.008(12) -0.026(14) C24 0.155(19) 0.113(15) 0.060(10) 0.006(10) -0.014(11) -0.014(14) C25 0.105(13) 0.087(12) 0.039(8) 0.003(8) 0.004(8) 0.000(10) C26 0.22(2) 0.065(12) 0.092(13) 0.002(10) -0.050(14) -0.006(14) C27 0.29(3) 0.062(13) 0.122(18) 0.001(12) -0.04(2) 0.004(17) C28 0.26(3) 0.058(12) 0.14(2) 0.000(13) -0.01(2) -0.005(16) C29 0.143(19) 0.103(15) 0.099(14) 0.033(13) 0.000(13) 0.015(14) C30 0.122(15) 0.094(13) 0.054(9) 0.008(9) 0.006(10) -0.010(11) C31 0.15(2) 0.15(2) 0.116(17) -0.037(15) 0.044(15) -0.072(18) C32 0.23(2) 0.088(13) 0.184(15) -0.049(12) 0.079(17) -0.049(12) C33 0.23(2) 0.092(13) 0.192(15) -0.042(11) 0.076(17) -0.044(11) C34 0.23(2) 0.089(13) 0.190(16) -0.042(12) 0.075(17) -0.038(12) C35 0.19(3) 0.100(17) 0.092(14) -0.019(13) 0.057(17) -0.043(18) C36 0.114(14) 0.123(14) 0.117(13) 0.004(11) 0.011(12) 0.002(12) C37 0.153(16) 0.133(14) 0.125(14) 0.006(14) 0.006(13) 0.032(14) C38 0.171(15) 0.127(14) 0.135(13) 0.032(13) 0.011(12) 0.041(13) C39 0.192(17) 0.108(13) 0.126(13) 0.030(11) 0.018(13) 0.031(11) C40 0.173(17) 0.076(12) 0.103(13) 0.021(10) 0.036(12) 0.020(12) C41 0.19(2) 0.103(15) 0.117(16) -0.033(13) 0.076(16) -0.038(15) C42 0.193(17) 0.141(15) 0.101(12) -0.016(11) 0.055(12) -0.043(15) C43 0.191(17) 0.136(15) 0.097(12) -0.022(11) 0.053(12) -0.041(15) C44 0.108(14) 0.106(14) 0.086(12) -0.039(11) 0.029(10) -0.017(11) C45 0.107(13) 0.066(10) 0.082(11) -0.013(9) 0.034(10) -0.004(9) C46 0.159(18) 0.073(11) 0.070(10) -0.007(9) 0.030(11) -0.026(12) C47 0.121(12) 0.084(10) 0.088(9) 0.004(8) 0.006(10) -0.004(9) C48 0.125(12) 0.086(10) 0.090(10) 0.003(8) -0.004(10) -0.004(9) C49 0.106(13) 0.079(11) 0.077(11) -0.028(9) 0.008(10) -0.001(10) C50 0.090(12) 0.088(12) 0.067(10) -0.018(9) 0.002(9) -0.001(10) C51 0.138(11) 0.155(10) 0.158(10) -0.067(9) -0.020(8) 0.005(9) C52 0.141(10) 0.168(10) 0.161(10) -0.072(10) -0.029(9) 0.012(9) C53 0.138(10) 0.174(10) 0.160(11) -0.072(10) -0.031(9) 0.012(9) C54 0.137(10) 0.162(10) 0.162(10) -0.071(9) -0.031(8) 0.007(9) C55 0.128(9) 0.135(8) 0.154(10) -0.058(9) -0.026(8) -0.006(8) C56 0.117(16) 0.084(12) 0.069(11) -0.008(9) -0.012(11) -0.015(11) C57 0.132(19) 0.18(2) 0.066(12) -0.023(13) 0.008(12) -0.027(16) C58 0.19(3) 0.18(2) 0.083(15) 0.002(15) 0.021(17) -0.03(2) C59 0.133(12) 0.122(11) 0.146(11) -0.029(12) -0.023(11) -0.018(10) C60 0.126(10) 0.117(9) 0.141(11) -0.044(10) -0.025(9) -0.017(8) N13 0.202(11) 0.190(9) 0.146(9) 0.051(6) 0.041(9) -0.036(9) C61 0.223(12) 0.196(11) 0.161(10) 0.037(8) 0.035(10) -0.029(10) C62 0.229(12) 0.203(11) 0.173(11) 0.027(8) 0.039(10) -0.025(10) C63 0.234(13) 0.202(11) 0.174(11) 0.015(9) 0.034(11) -0.027(10) C64 0.227(12) 0.196(11) 0.164(11) 0.016(8) 0.045(10) -0.030(10) C65 0.207(10) 0.187(9) 0.146(9) 0.029(7) 0.046(8) -0.031(9) C66 0.169(11) 0.197(11) 0.140(11) 0.012(8) 0.052(9) -0.014(10) C67 0.169(11) 0.199(12) 0.142(11) 0.016(8) 0.045(10) -0.009(11) C68 0.178(10) 0.204(12) 0.140(11) 0.022(9) 0.043(9) -0.003(10) C69 0.186(10) 0.200(11) 0.132(10) 0.025(8) 0.049(9) -0.004(9) C70 0.187(10) 0.195(10) 0.136(9) 0.021(7) 0.050(8) -0.016(9) C71 0.114(12) 0.20(2) 0.147(13) 0.098(16) 0.021(11) 0.009(15) C72 0.096(11) 0.22(3) 0.18(2) 0.11(2) 0.016(19) -0.013(15) C73 0.097(12) 0.23(3) 0.18(2) 0.11(2) 0.020(19) -0.017(15) C74 0.065(12) 0.22(3) 0.132(17) 0.097(19) -0.002(11) -0.028(15) C75 0.072(14) 0.24(3) 0.14(2) 0.12(2) 0.030(15) 0.012(17) N16 0.078(10) 0.109(12) 0.31(2) 0.141(14) 0.084(13) 0.048(9) C76 0.126(15) 0.23(2) 0.154(16) 0.065(15) -0.029(15) 0.003(16) C77 0.140(11) 0.235(17) 0.138(12) 0.092(12) -0.005(12) 0.019(13) C78 0.143(10) 0.239(17) 0.140(11) 0.087(12) -0.007(11) 0.023(13) C79 0.135(10) 0.236(17) 0.135(12) 0.098(12) -0.003(11) 0.023(13) C80 0.125(12) 0.232(17) 0.134(13) 0.097(12) -0.001(12) 0.021(14) N17 0.132(12) 0.187(14) 0.127(11) 0.064(9) -0.001(10) -0.042(11) C81 0.099(18) 0.20(3) 0.120(17) 0.015(17) 0.015(15) -0.006(17) C82 0.083(17) 0.22(3) 0.16(2) 0.05(2) -0.041(15) -0.014(18) C83 0.146(14) 0.198(16) 0.148(13) 0.031(12) -0.008(12) -0.021(13) C84 0.147(12) 0.195(14) 0.138(11) 0.034(10) -0.004(10) -0.014(11) C85 0.141(12) 0.188(14) 0.129(11) 0.046(9) 0.001(10) -0.021(11) C86 0.162(15) 0.138(14) 0.144(13) 0.052(11) 0.034(12) -0.028(12) C87 0.182(18) 0.109(14) 0.137(16) 0.027(12) 0.042(14) -0.021(14) C88 0.24(3) 0.080(12) 0.078(10) -0.010(9) 0.000(13) -0.051(12) C89 0.23(3) 0.085(12) 0.092(11) -0.016(10) -0.004(13) -0.049(12) C90 0.15(2) 0.18(2) 0.067(12) 0.041(13) 0.011(12) 0.001(18) N19 0.169(11) 0.232(14) 0.111(9) 0.024(10) 0.002(8) -0.022(11) C91 0.178(12) 0.234(15) 0.112(9) 0.023(11) -0.011(8) -0.019(12) C92 0.174(12) 0.235(15) 0.112(10) 0.018(11) -0.008(9) -0.021(12) C93 0.164(12) 0.228(14) 0.110(10) 0.019(11) 0.002(9) -0.017(12) C94 0.147(12) 0.223(14) 0.096(9) 0.021(11) 0.014(8) -0.018(12) C95 0.147(11) 0.226(15) 0.091(9) 0.022(11) 0.016(8) -0.020(12) N20 0.49(3) 0.31(2) 0.157(13) -0.060(12) 0.133(15) -0.153(17) C96 0.49(3) 0.32(2) 0.155(13) -0.068(13) 0.136(15) -0.149(17) C97 0.49(3) 0.30(2) 0.150(13) -0.069(13) 0.131(15) -0.143(17) C98 0.48(3) 0.30(2) 0.149(13) -0.063(13) 0.129(15) -0.136(17) C99 0.48(3) 0.29(2) 0.142(13) -0.058(13) 0.128(15) -0.137(17) C100 0.48(3) 0.29(2) 0.144(13) -0.059(13) 0.126(15) -0.146(17) _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 In1 S2 2.434(5) . ? In1 S4 2.452(5) . ? In1 S3 2.458(5) . ? In1 S1 2.481(5) . ? In2 S5 2.407(5) . ? In2 S2 2.411(5) . ? In2 S7 2.506(5) . ? In2 S6 2.518(4) . ? In3 S3 2.408(5) . ? In3 S8 2.419(4) . ? In3 S6 2.488(5) . ? In3 S9 2.495(4) . ? In4 S4 2.406(5) . ? In4 S10 2.415(5) . ? In4 S7 2.511(5) . ? In4 S9 2.515(4) . ? In5 S13 2.403(8) . ? In5 S5 2.436(6) . ? In5 S12 2.451(5) . ? In5 S11 2.479(6) . ? In6 S12 2.401(5) . ? In6 S14 2.407(4) . ? In6 S15 2.482(5) . ? In6 S6 2.507(5) . ? In7 S13 2.404(6) . ? In7 S16 2.425(7) . ? In7 S7 2.507(5) . ? In7 S15 2.519(4) . ? In8 S8 2.440(5) . ? In8 S14 2.441(4) . ? In8 S18 2.442(5) . ? In8 S17 2.488(4) . ? In9 S19 2.401(5) . ? In9 S18 2.419(4) . ? In9 S15 2.497(5) . ? In9 S9 2.508(4) . ? In10 S10 2.437(5) . ? In10 S19 2.438(5) . ? In10 S16 2.446(7) . ? In10 S20 2.474(7) . ? Ni1 N1 2.051(14) . ? Ni1 N6 2.074(13) . ? Ni1 N5 2.083(12) . ? Ni1 N2 2.099(14) . ? Ni1 N4 2.10(2) . ? Ni1 N3 2.114(13) . ? Ni2 N11 1.953(19) . ? Ni2 N9 2.061(13) . ? Ni2 N8 2.064(14) . ? Ni2 N7 2.071(16) . ? Ni2 N12 2.072(13) . ? Ni2 N10 2.083(12) . ? Ni3 N16 1.941(14) . ? Ni3 N15 2.065(18) . ? Ni3 N17 2.08(2) . ? Ni3 N14 2.09(2) . ? Ni3 N18 2.090(16) . ? Ni3 N13 2.30(2) . ? N1 C1 1.32(2) . ? N1 C5 1.397(19) . ? N2 C6 1.31(2) . ? N2 C10 1.36(2) . ? N5 C21 1.318(18) . ? N5 C25 1.320(18) . ? N6 C30 1.338(19) . ? N6 C26 1.343(19) . ? N7 C35 1.30(3) . ? N7 C31 1.31(2) . ? N8 C36 1.32(2) . ? N8 C40 1.38(2) . ? N9 C41 1.30(2) . ? N9 C45 1.343(18) . ? N10 C50 1.347(17) . ? N10 C46 1.354(18) . ? N11 C55 1.32(3) . ? N11 C51 1.40(3) . ? N12 C56 1.33(2) . ? N12 C60 1.34(2) . ? N14 C66 1.321(19) . ? N14 C70 1.378(15) . ? N15 C75 1.28(3) . ? N15 C71 1.33(3) . ? N18 C86 1.30(2) . ? N18 C90 1.35(2) . ? C1 C2 1.36(2) . ? C1 H1 0.9400 . ? C2 C3 1.42(2) . ? C2 H2 0.9400 . ? C3 C4 1.34(2) . ? C3 H3 0.9400 . ? C4 C5 1.43(2) . ? C4 H4 0.9400 . ? C5 C10 1.41(2) . ? C6 C7 1.40(3) . ? C6 H6 0.9400 . ? C7 C8 1.34(3) . ? C7 H7 0.9400 . ? C8 C9 1.34(3) . ? C8 H8 0.9400 . ? C9 C10 1.41(2) . ? C9 H9 0.9400 . ? N3 C11 1.32(2) . ? N3 C15 1.40(2) . ? C11 C12 1.496(16) . ? C11 H11 0.9400 . ? C12 C13 1.474(17) . ? C12 H12 0.9400 . ? C13 C14 1.482(17) . ? C13 H13 0.9400 . ? C14 C15 1.479(16) . ? C14 H14 0.9400 . ? C15 C20 1.29(3) . ? N4 C20 1.24(3) . ? N4 C16 1.29(3) . ? C16 C17 1.52(3) . ? C16 H16 0.9400 . ? C17 C18 1.31(3) . ? C17 H17 0.9400 . ? C18 C19 1.28(3) . ? C18 H18 0.9400 . ? C19 C20 1.54(3) . ? C19 H19 0.9400 . ? C21 C22 1.38(2) . ? C21 H21 0.9400 . ? C22 C23 1.32(3) . ? C22 H22 0.9400 . ? C23 C24 1.36(2) . ? C23 H23 0.9400 . ? C24 C25 1.38(2) . ? C24 H24 0.9400 . ? C25 C30 1.50(2) . ? C26 C27 1.33(2) . ? C26 H26 0.9400 . ? C27 C28 1.34(3) . ? C27 H27 0.9400 . ? C28 C29 1.38(2) . ? C28 H28 0.9400 . ? C29 C30 1.44(2) . ? C29 H29 0.9400 . ? C31 C32 1.42(3) . ? C31 H31 0.9400 . ? C32 C33 1.35(3) . ? C32 H32 0.9400 . ? C33 C34 1.37(3) . ? C33 H33 0.9400 . ? C34 C35 1.37(3) . ? C34 H34 0.9400 . ? C35 C40 1.51(3) . ? C36 C37 1.33(3) . ? C36 H36 0.9400 . ? C37 C38 1.33(3) . ? C37 H37 0.9400 . ? C38 C39 1.48(3) . ? C38 H38 0.9400 . ? C39 C40 1.36(3) . ? C39 H39 0.9400 . ? C41 C42 1.48(2) . ? C41 H41 0.9400 . ? C42 C43 1.39(3) . ? C42 H42 0.9400 . ? C43 C44 1.36(2) . ? C43 H43 0.9400 . ? C44 C45 1.397(19) . ? C44 H44 0.9400 . ? C45 C50 1.48(2) . ? C46 C47 1.38(2) . ? C46 H46 0.9400 . ? C47 C48 1.40(2) . ? C47 H47 0.9400 . ? C48 C49 1.36(2) . ? C48 H48 0.9400 . ? C49 C50 1.42(2) . ? C49 H49 0.9400 . ? C51 C52 1.40(3) . ? C51 H51 0.9400 . ? C52 C53 1.42(3) . ? C52 H52 0.9400 . ? C53 C54 1.45(3) . ? C53 H53 0.9400 . ? C54 C55 1.38(3) . ? C54 H54 0.9400 . ? C55 C60 1.50(3) . ? C56 C57 1.36(2) . ? C56 H56 0.9400 . ? C57 C58 1.42(3) . ? C57 H57 0.9400 . ? C58 C59 1.35(3) . ? C58 H58 0.9400 . ? C59 C60 1.37(3) . ? C59 H59 0.9400 . ? N13 C65 1.32(3) . ? N13 C61 1.50(3) . ? C61 C62 1.433(19) . ? C61 H61 0.9400 . ? C62 C63 1.435(19) . ? C62 H62 0.9400 . ? C63 C64 1.426(19) . ? C63 H63 0.9400 . ? C64 C65 1.475(19) . ? C64 H64 0.9400 . ? C65 C70 1.511(18) . ? C66 C67 1.457(17) . ? C66 H66 0.9400 . ? C67 C68 1.451(17) . ? C67 H67 0.9400 . ? C68 C69 1.462(17) . ? C68 H68 0.9400 . ? C69 C70 1.478(18) . ? C69 H69 0.9400 . ? C71 C72 1.40(3) . ? C71 H71 0.9400 . ? C72 C73 1.35(4) . ? C72 H72 0.9400 . ? C73 C74 1.36(3) . ? C73 H73 0.9400 . ? C74 C75 1.45(3) . ? C74 H74 0.9400 . ? C75 C80 1.39(3) . ? N16 C76 1.3900 . ? N16 C80 1.3900 . ? C76 C77 1.3900 . ? C76 H76 0.9400 . ? C77 C78 1.3900 . ? C77 H77 0.9400 . ? C78 C79 1.3900 . ? C78 H78 0.9400 . ? C79 C80 1.3900 . ? C79 H79 0.9400 . ? N17 C81 1.23(2) . ? N17 C85 1.38(3) . ? C81 C82 1.38(3) . ? C81 H81 0.9400 . ? C82 C83 1.21(3) . ? C82 H82 0.9400 . ? C83 C84 1.45(3) . ? C83 H83 0.9400 . ? C84 C85 1.44(3) . ? C84 H84 0.9400 . ? C85 C90 1.527(17) . ? C86 C87 1.40(3) . ? C86 H86 0.9400 . ? C87 C88 1.37(3) . ? C87 H87 0.9400 . ? C88 C89 1.29(3) . ? C88 H88 0.9400 . ? C89 C90 1.34(3) . ? C89 H89 0.9400 . ? N19 C91 1.45(3) . ? N19 C95 1.49(3) . ? C91 C92 1.41(3) . ? C91 H91 0.9400 . ? C92 C93 1.24(3) . ? C92 H92 0.9400 . ? C93 C94 1.35(3) . ? C93 H93 0.9400 . ? C94 C95 1.37(3) . ? C94 H94 0.9400 . ? C95 C95 1.37(4) 3_465 ? N20 C96 1.3900 . ? N20 C100 1.3900 . ? C96 C97 1.3900 . ? C96 H96 0.9400 . ? C97 C98 1.3900 . ? C97 H97 0.9400 . ? C98 C99 1.3900 . ? C98 H98 0.9400 . ? C99 C100 1.3900 . ? C99 H99 0.9400 . ? C100 C100 1.42(3) 3_666 ? 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 S2 In1 S4 115.82(18) . . ? S2 In1 S3 110.70(18) . . ? S4 In1 S3 114.28(18) . . ? S2 In1 S1 104.73(18) . . ? S4 In1 S1 104.62(18) . . ? S3 In1 S1 105.45(19) . . ? S5 In2 S2 108.85(18) . . ? S5 In2 S7 110.6(2) . . ? S2 In2 S7 110.65(15) . . ? S5 In2 S6 109.99(16) . . ? S2 In2 S6 108.59(17) . . ? S7 In2 S6 108.18(14) . . ? S3 In3 S8 110.68(16) . . ? S3 In3 S6 110.85(17) . . ? S8 In3 S6 106.49(15) . . ? S3 In3 S9 108.18(17) . . ? S8 In3 S9 111.35(14) . . ? S6 In3 S9 109.30(15) . . ? S4 In4 S10 109.37(16) . . ? S4 In4 S7 104.67(16) . . ? S10 In4 S7 109.07(18) . . ? S4 In4 S9 112.14(17) . . ? S10 In4 S9 111.24(14) . . ? S7 In4 S9 110.12(13) . . ? S13 In5 S5 111.02(19) . . ? S13 In5 S12 114.4(2) . . ? S5 In5 S12 116.1(2) . . ? S13 In5 S11 103.6(3) . . ? S5 In5 S11 108.5(3) . . ? S12 In5 S11 101.9(2) . . ? S12 In6 S14 109.14(15) . . ? S12 In6 S15 109.6(2) . . ? S14 In6 S15 108.03(16) . . ? S12 In6 S6 109.72(18) . . ? S14 In6 S6 111.59(15) . . ? S15 In6 S6 108.74(14) . . ? S13 In7 S16 110.4(2) . . ? S13 In7 S7 108.5(2) . . ? S16 In7 S7 111.36(18) . . ? S13 In7 S15 111.25(17) . . ? S16 In7 S15 106.26(19) . . ? S7 In7 S15 109.10(15) . . ? S8 In8 S14 114.88(16) . . ? S8 In8 S18 117.41(16) . . ? S14 In8 S18 108.07(17) . . ? S8 In8 S17 103.57(16) . . ? S14 In8 S17 106.53(15) . . ? S18 In8 S17 105.28(16) . . ? S19 In9 S18 109.70(17) . . ? S19 In9 S15 108.4(2) . . ? S18 In9 S15 110.34(15) . . ? S19 In9 S9 108.24(16) . . ? S18 In9 S9 109.95(16) . . ? S15 In9 S9 110.15(15) . . ? S10 In10 S19 112.4(2) . . ? S10 In10 S16 114.6(2) . . ? S19 In10 S16 115.3(2) . . ? S10 In10 S20 108.1(3) . . ? S19 In10 S20 100.7(2) . . ? S16 In10 S20 104.2(3) . . ? In2 S2 In1 104.27(17) . . ? In3 S3 In1 105.83(19) . . ? In4 S4 In1 104.90(16) . . ? In2 S5 In5 104.1(2) . . ? In3 S6 In6 110.75(16) . . ? In3 S6 In2 109.59(16) . . ? In6 S6 In2 110.16(18) . . ? In2 S7 In7 108.22(15) . . ? In2 S7 In4 111.17(17) . . ? In7 S7 In4 109.09(17) . . ? In3 S8 In8 105.01(17) . . ? In3 S9 In9 109.13(14) . . ? In3 S9 In4 109.48(14) . . ? In9 S9 In4 108.29(17) . . ? In4 S10 In10 103.93(16) . . ? In6 S12 In5 104.70(17) . . ? In5 S13 In7 105.5(2) . . ? In6 S14 In8 105.27(15) . . ? In6 S15 In9 107.92(18) . . ? In6 S15 In7 109.05(19) . . ? In9 S15 In7 111.77(16) . . ? In7 S16 In10 103.9(2) . . ? In9 S18 In8 104.32(16) . . ? In9 S19 In10 105.5(2) . . ? N1 Ni1 N6 92.0(5) . . ? N1 Ni1 N5 95.5(5) . . ? N6 Ni1 N5 78.6(5) . . ? N1 Ni1 N2 79.3(6) . . ? N6 Ni1 N2 94.9(5) . . ? N5 Ni1 N2 171.6(6) . . ? N1 Ni1 N4 170.6(7) . . ? N6 Ni1 N4 94.9(8) . . ? N5 Ni1 N4 92.3(6) . . ? N2 Ni1 N4 93.6(7) . . ? N1 Ni1 N3 98.3(6) . . ? N6 Ni1 N3 168.0(5) . . ? N5 Ni1 N3 94.2(5) . . ? N2 Ni1 N3 93.1(5) . . ? N4 Ni1 N3 75.7(8) . . ? N11 Ni2 N9 92.6(8) . . ? N11 Ni2 N8 174.2(6) . . ? N9 Ni2 N8 90.6(6) . . ? N11 Ni2 N7 95.8(8) . . ? N9 Ni2 N7 97.8(6) . . ? N8 Ni2 N7 79.0(8) . . ? N11 Ni2 N12 77.6(8) . . ? N9 Ni2 N12 167.9(6) . . ? N8 Ni2 N12 99.8(6) . . ? N7 Ni2 N12 90.3(6) . . ? N11 Ni2 N10 88.7(6) . . ? N9 Ni2 N10 79.0(5) . . ? N8 Ni2 N10 96.7(6) . . ? N7 Ni2 N10 174.6(7) . . ? N12 Ni2 N10 93.6(5) . . ? N16 Ni3 N15 78.6(9) . . ? N16 Ni3 N17 95.8(7) . . ? N15 Ni3 N17 94.8(8) . . ? N16 Ni3 N14 94.5(8) . . ? N15 Ni3 N14 90.0(8) . . ? N17 Ni3 N14 169.3(9) . . ? N16 Ni3 N18 89.7(7) . . ? N15 Ni3 N18 167.4(9) . . ? N17 Ni3 N18 81.8(8) . . ? N14 Ni3 N18 95.5(8) . . ? N16 Ni3 N13 171.1(7) . . ? N15 Ni3 N13 94.8(9) . . ? N17 Ni3 N13 90.6(10) . . ? N14 Ni3 N13 79.4(9) . . ? N18 Ni3 N13 97.3(7) . . ? C1 N1 C5 119.1(16) . . ? C1 N1 Ni1 127.5(11) . . ? C5 N1 Ni1 113.4(13) . . ? C6 N2 C10 119.5(17) . . ? C6 N2 Ni1 126.7(14) . . ? C10 N2 Ni1 113.5(13) . . ? C21 N5 C25 116.0(15) . . ? C21 N5 Ni1 127.5(13) . . ? C25 N5 Ni1 116.3(10) . . ? C30 N6 C26 116.7(15) . . ? C30 N6 Ni1 114.5(11) . . ? C26 N6 Ni1 128.6(12) . . ? C35 N7 C31 116(2) . . ? C35 N7 Ni2 116.6(17) . . ? C31 N7 Ni2 125.7(19) . . ? C36 N8 C40 115.4(19) . . ? C36 N8 Ni2 129.5(14) . . ? C40 N8 Ni2 114.6(15) . . ? C41 N9 C45 120.3(15) . . ? C41 N9 Ni2 123.3(12) . . ? C45 N9 Ni2 116.1(11) . . ? C50 N10 C46 120.8(14) . . ? C50 N10 Ni2 113.6(11) . . ? C46 N10 Ni2 125.5(10) . . ? C55 N11 C51 112(2) . . ? C55 N11 Ni2 121(2) . . ? C51 N11 Ni2 126.6(18) . . ? C56 N12 C60 119.9(18) . . ? C56 N12 Ni2 124.7(13) . . ? C60 N12 Ni2 115.3(16) . . ? C66 N14 C70 119(3) . . ? C66 N14 Ni3 124(2) . . ? C70 N14 Ni3 116.2(19) . . ? C75 N15 C71 114(2) . . ? C75 N15 Ni3 118(2) . . ? C71 N15 Ni3 127(2) . . ? C86 N18 C90 120(2) . . ? C86 N18 Ni3 124.5(17) . . ? C90 N18 Ni3 115.2(14) . . ? N1 C1 C2 126.6(17) . . ? N1 C1 H1 116.7 . . ? C2 C1 H1 116.7 . . ? C1 C2 C3 116(2) . . ? C1 C2 H2 122.2 . . ? C3 C2 H2 122.2 . . ? C4 C3 C2 120.1(19) . . ? C4 C3 H3 119.9 . . ? C2 C3 H3 119.9 . . ? C3 C4 C5 122.2(18) . . ? C3 C4 H4 118.9 . . ? C5 C4 H4 118.9 . . ? N1 C5 C10 117.1(17) . . ? N1 C5 C4 116.3(19) . . ? C10 C5 C4 126.4(17) . . ? N2 C6 C7 117(2) . . ? N2 C6 H6 121.3 . . ? C7 C6 H6 121.3 . . ? C8 C7 C6 126(2) . . ? C8 C7 H7 117.1 . . ? C6 C7 H7 117.1 . . ? C7 C8 C9 116(2) . . ? C7 C8 H8 122.0 . . ? C9 C8 H8 122.0 . . ? C8 C9 C10 120(2) . . ? C8 C9 H9 120.1 . . ? C10 C9 H9 120.1 . . ? N2 C10 C5 116.5(18) . . ? N2 C10 C9 122(2) . . ? C5 C10 C9 122(2) . . ? C11 N3 C15 132.7(19) . . ? C11 N3 Ni1 116.3(13) . . ? C15 N3 Ni1 111.0(13) . . ? N3 C11 C12 117(2) . . ? N3 C11 H11 121.7 . . ? C12 C11 H11 121.7 . . ? C13 C12 C11 110(2) . . ? C13 C12 H12 124.9 . . ? C11 C12 H12 124.9 . . ? C12 C13 C14 134(2) . . ? C12 C13 H13 113.1 . . ? C14 C13 H13 113.1 . . ? C15 C14 C13 107(2) . . ? C15 C14 H14 126.5 . . ? C13 C14 H14 126.5 . . ? C20 C15 N3 116(2) . . ? C20 C15 C14 125(3) . . ? N3 C15 C14 119(2) . . ? C20 N4 C16 124(3) . . ? C20 N4 Ni1 114(2) . . ? C16 N4 Ni1 122(2) . . ? N4 C16 C17 118(3) . . ? N4 C16 H16 121.0 . . ? C17 C16 H16 121.0 . . ? C18 C17 C16 111(3) . . ? C18 C17 H17 124.5 . . ? C16 C17 H17 124.5 . . ? C19 C18 C17 136(3) . . ? C19 C18 H18 111.8 . . ? C17 C18 H18 111.8 . . ? C18 C19 C20 106(3) . . ? C18 C19 H19 127.2 . . ? C20 C19 H19 127.2 . . ? N4 C20 C15 123(3) . . ? N4 C20 C19 124(3) . . ? C15 C20 C19 112(3) . . ? N5 C21 C22 124.8(19) . . ? N5 C21 H21 117.6 . . ? C22 C21 H21 117.6 . . ? C23 C22 C21 116(2) . . ? C23 C22 H22 122.0 . . ? C21 C22 H22 122.0 . . ? C22 C23 C24 123(2) . . ? C22 C23 H23 118.3 . . ? C24 C23 H23 118.3 . . ? C23 C24 C25 115.6(19) . . ? C23 C24 H24 122.2 . . ? C25 C24 H24 122.2 . . ? N5 C25 C24 124.1(16) . . ? N5 C25 C30 113.7(14) . . ? C24 C25 C30 122.2(17) . . ? C27 C26 N6 125.7(19) . . ? C27 C26 H26 117.2 . . ? N6 C26 H26 117.2 . . ? C26 C27 C28 119(2) . . ? C26 C27 H27 120.5 . . ? C28 C27 H27 120.5 . . ? C27 C28 C29 120(2) . . ? C27 C28 H28 120.1 . . ? C29 C28 H28 120.1 . . ? C28 C29 C30 118.2(19) . . ? C28 C29 H29 120.9 . . ? C30 C29 H29 120.9 . . ? N6 C30 C29 120.4(16) . . ? N6 C30 C25 116.4(15) . . ? C29 C30 C25 123.2(16) . . ? N7 C31 C32 122(3) . . ? N7 C31 H31 118.9 . . ? C32 C31 H31 118.9 . . ? C33 C32 C31 118(3) . . ? C33 C32 H32 121.0 . . ? C31 C32 H32 121.0 . . ? C32 C33 C34 121(3) . . ? C32 C33 H33 119.6 . . ? C34 C33 H33 119.6 . . ? C35 C34 C33 115(3) . . ? C35 C34 H34 122.6 . . ? C33 C34 H34 122.6 . . ? N7 C35 C34 128(3) . . ? N7 C35 C40 115(2) . . ? C34 C35 C40 118(3) . . ? N8 C36 C37 128(2) . . ? N8 C36 H36 116.0 . . ? C37 C36 H36 116.0 . . ? C36 C37 C38 120(3) . . ? C36 C37 H37 120.2 . . ? C38 C37 H37 120.2 . . ? C37 C38 C39 116(2) . . ? C37 C38 H38 121.8 . . ? C39 C38 H38 121.8 . . ? C40 C39 C38 119(2) . . ? C40 C39 H39 120.4 . . ? C38 C39 H39 120.4 . . ? C39 C40 N8 121(2) . . ? C39 C40 C35 125(2) . . ? N8 C40 C35 114(2) . . ? N9 C41 C42 119.5(18) . . ? N9 C41 H41 120.2 . . ? C42 C41 H41 120.2 . . ? C43 C42 C41 119(2) . . ? C43 C42 H42 120.7 . . ? C41 C42 H42 120.7 . . ? C44 C43 C42 119.9(19) . . ? C44 C43 H43 120.1 . . ? C42 C43 H43 120.1 . . ? C43 C44 C45 117.8(17) . . ? C43 C44 H44 121.1 . . ? C45 C44 H44 121.1 . . ? N9 C45 C44 123.7(16) . . ? N9 C45 C50 113.9(14) . . ? C44 C45 C50 122.4(15) . . ? N10 C46 C47 121.8(15) . . ? N10 C46 H46 119.1 . . ? C47 C46 H46 119.1 . . ? C46 C47 C48 118.5(17) . . ? C46 C47 H47 120.8 . . ? C48 C47 H47 120.8 . . ? C49 C48 C47 119.9(17) . . ? C49 C48 H48 120.1 . . ? C47 C48 H48 120.1 . . ? C48 C49 C50 119.7(16) . . ? C48 C49 H49 120.2 . . ? C50 C49 H49 120.2 . . ? N10 C50 C49 119.3(15) . . ? N10 C50 C45 117.0(14) . . ? C49 C50 C45 123.6(14) . . ? C52 C51 N11 128(3) . . ? C52 C51 H51 115.8 . . ? N11 C51 H51 115.8 . . ? C51 C52 C53 114(3) . . ? C51 C52 H52 123.1 . . ? C53 C52 H52 123.1 . . ? C52 C53 C54 122(3) . . ? C52 C53 H53 119.2 . . ? C54 C53 H53 119.2 . . ? C55 C54 C53 114(3) . . ? C55 C54 H54 122.9 . . ? C53 C54 H54 122.9 . . ? N11 C55 C54 130(3) . . ? N11 C55 C60 111(3) . . ? C54 C55 C60 118(3) . . ? N12 C56 C57 124.7(19) . . ? N12 C56 H56 117.7 . . ? C57 C56 H56 117.7 . . ? C56 C57 C58 116(2) . . ? C56 C57 H57 122.0 . . ? C58 C57 H57 122.0 . . ? C59 C58 C57 118(2) . . ? C59 C58 H58 121.2 . . ? C57 C58 H58 121.2 . . ? C58 C59 C60 124(3) . . ? C58 C59 H59 118.0 . . ? C60 C59 H59 118.0 . . ? N12 C60 C59 118(2) . . ? N12 C60 C55 114(2) . . ? C59 C60 C55 129(3) . . ? C65 N13 C61 137(3) . . ? C65 N13 Ni3 106(2) . . ? C61 N13 Ni3 116(2) . . ? C62 C61 N13 92(3) . . ? C62 C61 H61 134.0 . . ? N13 C61 H61 134.0 . . ? C61 C62 C63 150(3) . . ? C61 C62 H62 105.0 . . ? C63 C62 H62 105.0 . . ? C64 C63 C62 101(3) . . ? C64 C63 H63 129.4 . . ? C62 C63 H63 129.4 . . ? C63 C64 C65 126(3) . . ? C63 C64 H64 117.2 . . ? C65 C64 H64 117.2 . . ? N13 C65 C64 114(3) . . ? N13 C65 C70 123(3) . . ? C64 C65 C70 123(3) . . ? N14 C66 C67 124(3) . . ? N14 C66 H66 118.0 . . ? C67 C66 H66 118.0 . . ? C68 C67 C66 113(3) . . ? C68 C67 H67 123.4 . . ? C66 C67 H67 123.4 . . ? C67 C68 C69 127(3) . . ? C67 C68 H68 116.5 . . ? C69 C68 H68 116.5 . . ? C68 C69 C70 109(3) . . ? C68 C69 H69 125.5 . . ? C70 C69 H69 125.5 . . ? N14 C70 C69 126(3) . . ? N14 C70 C65 114(3) . . ? C69 C70 C65 120(3) . . ? N15 C71 C72 126(3) . . ? N15 C71 H71 117.0 . . ? C72 C71 H71 117.0 . . ? C73 C72 C71 118(3) . . ? C73 C72 H72 121.0 . . ? C71 C72 H72 121.0 . . ? C72 C73 C74 119(3) . . ? C72 C73 H73 120.3 . . ? C74 C73 H73 120.3 . . ? C73 C74 C75 116(3) . . ? C73 C74 H74 121.9 . . ? C75 C74 H74 121.9 . . ? N15 C75 C80 109(2) . . ? N15 C75 C74 126(3) . . ? C80 C75 C74 124(3) . . ? C76 N16 C80 120.0 . . ? C76 N16 Ni3 127.9(8) . . ? C80 N16 Ni3 111.9(8) . . ? N16 C76 C77 120.0 . . ? N16 C76 H76 120.0 . . ? C77 C76 H76 120.0 . . ? C76 C77 C78 120.0 . . ? C76 C77 H77 120.0 . . ? C78 C77 H77 120.0 . . ? C79 C78 C77 120.0 . . ? C79 C78 H78 120.0 . . ? C77 C78 H78 120.0 . . ? C80 C79 C78 120.0 . . ? C80 C79 H79 120.0 . . ? C78 C79 H79 120.0 . . ? C79 C80 N16 120.0 . . ? C79 C80 C75 118.8(16) . . ? N16 C80 C75 121.1(16) . . ? C81 N17 C85 117(2) . . ? C81 N17 Ni3 134.7(18) . . ? C85 N17 Ni3 108.4(16) . . ? N17 C81 C82 127(3) . . ? N17 C81 H81 116.6 . . ? C82 C81 H81 116.6 . . ? C83 C82 C81 122(3) . . ? C83 C82 H82 119.2 . . ? C81 C82 H82 119.2 . . ? C82 C83 C84 118(3) . . ? C82 C83 H83 120.8 . . ? C84 C83 H83 120.8 . . ? C85 C84 C83 116(2) . . ? C85 C84 H84 121.9 . . ? C83 C84 H84 121.9 . . ? N17 C85 C84 119(2) . . ? N17 C85 C90 122(2) . . ? C84 C85 C90 119(2) . . ? N18 C86 C87 124(3) . . ? N18 C86 H86 117.9 . . ? C87 C86 H86 117.9 . . ? C88 C87 C86 115(2) . . ? C88 C87 H87 122.6 . . ? C86 C87 H87 122.6 . . ? C89 C88 C87 119(2) . . ? C89 C88 H88 120.6 . . ? C87 C88 H88 120.6 . . ? C88 C89 C90 126(3) . . ? C88 C89 H89 116.9 . . ? C90 C89 H89 116.9 . . ? C89 C90 N18 116(2) . . ? C89 C90 C85 133(3) . . ? N18 C90 C85 110(2) . . ? C91 N19 C95 111(2) . . ? C92 C91 N19 122(3) . . ? C92 C91 H91 119.2 . . ? N19 C91 H91 119.2 . . ? C93 C92 C91 120(3) . . ? C93 C92 H92 120.0 . . ? C91 C92 H92 120.0 . . ? C92 C93 C94 127(3) . . ? C92 C93 H93 116.6 . . ? C94 C93 H93 116.6 . . ? C93 C94 C95 118(3) . . ? C93 C94 H94 121.1 . . ? C95 C94 H94 121.1 . . ? C94 C95 C95 123(4) . 3_465 ? C94 C95 N19 122(2) . . ? C95 C95 N19 114(4) 3_465 . ? C96 N20 C100 120.0 . . ? C97 C96 N20 120.0 . . ? C97 C96 H96 120.0 . . ? N20 C96 H96 120.0 . . ? C96 C97 C98 120.0 . . ? C96 C97 H97 120.0 . . ? C98 C97 H97 120.0 . . ? C99 C98 C97 120.0 . . ? C99 C98 H98 120.0 . . ? C97 C98 H98 120.0 . . ? C100 C99 C98 120.0 . . ? C100 C99 H99 120.0 . . ? C98 C99 H99 120.0 . . ? C99 C100 N20 120.0 . . ? C99 C100 C100 114(4) . 3_666 ? N20 C100 C100 126(4) . 3_666 ? 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 S5 In2 S2 In1 176.15(18) . . . . ? S7 In2 S2 In1 54.5(2) . . . . ? S6 In2 S2 In1 -64.1(2) . . . . ? S4 In1 S2 In2 -61.9(2) . . . . ? S3 In1 S2 In2 70.3(2) . . . . ? S1 In1 S2 In2 -176.55(19) . . . . ? S8 In3 S3 In1 176.00(18) . . . . ? S6 In3 S3 In1 58.1(2) . . . . ? S9 In3 S3 In1 -61.8(2) . . . . ? S2 In1 S3 In3 -66.9(2) . . . . ? S4 In1 S3 In3 66.1(3) . . . . ? S1 In1 S3 In3 -179.6(2) . . . . ? S10 In4 S4 In1 -179.88(18) . . . . ? S7 In4 S4 In1 -63.1(2) . . . . ? S9 In4 S4 In1 56.2(2) . . . . ? S2 In1 S4 In4 68.7(2) . . . . ? S3 In1 S4 In4 -61.8(2) . . . . ? S1 In1 S4 In4 -176.60(19) . . . . ? S2 In2 S5 In5 177.23(18) . . . . ? S7 In2 S5 In5 -61.0(2) . . . . ? S6 In2 S5 In5 58.4(3) . . . . ? S13 In5 S5 In2 68.0(3) . . . . ? S12 In5 S5 In2 -64.9(3) . . . . ? S11 In5 S5 In2 -178.8(3) . . . . ? S3 In3 S6 In6 -177.95(17) . . . . ? S8 In3 S6 In6 61.6(2) . . . . ? S9 In3 S6 In6 -58.80(17) . . . . ? S3 In3 S6 In2 -56.2(2) . . . . ? S8 In3 S6 In2 -176.66(17) . . . . ? S9 In3 S6 In2 62.9(2) . . . . ? S12 In6 S6 In3 -179.24(18) . . . . ? S14 In6 S6 In3 -58.1(2) . . . . ? S15 In6 S6 In3 60.93(19) . . . . ? S12 In6 S6 In2 59.4(2) . . . . ? S14 In6 S6 In2 -179.55(16) . . . . ? S15 In6 S6 In2 -60.5(2) . . . . ? S5 In2 S6 In3 178.2(2) . . . . ? S2 In2 S6 In3 59.2(2) . . . . ? S7 In2 S6 In3 -61.0(2) . . . . ? S5 In2 S6 In6 -59.7(2) . . . . ? S2 In2 S6 In6 -178.74(16) . . . . ? S7 In2 S6 In6 61.1(2) . . . . ? S5 In2 S7 In7 58.9(2) . . . . ? S2 In2 S7 In7 179.59(16) . . . . ? S6 In2 S7 In7 -61.6(2) . . . . ? S5 In2 S7 In4 178.70(16) . . . . ? S2 In2 S7 In4 -60.63(19) . . . . ? S6 In2 S7 In4 58.21(19) . . . . ? S13 In7 S7 In2 -58.8(2) . . . . ? S16 In7 S7 In2 179.55(19) . . . . ? S15 In7 S7 In2 62.6(2) . . . . ? S13 In7 S7 In4 -179.84(18) . . . . ? S16 In7 S7 In4 58.5(2) . . . . ? S15 In7 S7 In4 -58.5(2) . . . . ? S4 In4 S7 In2 63.62(19) . . . . ? S10 In4 S7 In2 -179.43(14) . . . . ? S9 In4 S7 In2 -57.10(19) . . . . ? S4 In4 S7 In7 -177.13(17) . . . . ? S10 In4 S7 In7 -60.17(18) . . . . ? S9 In4 S7 In7 62.16(19) . . . . ? S3 In3 S8 In8 176.29(19) . . . . ? S6 In3 S8 In8 -63.1(2) . . . . ? S9 In3 S8 In8 55.9(2) . . . . ? S14 In8 S8 In3 67.7(2) . . . . ? S18 In8 S8 In3 -61.0(2) . . . . ? S17 In8 S8 In3 -176.49(18) . . . . ? S3 In3 S9 In9 178.61(16) . . . . ? S8 In3 S9 In9 -59.6(2) . . . . ? S6 In3 S9 In9 57.82(18) . . . . ? S3 In3 S9 In4 60.2(2) . . . . ? S8 In3 S9 In4 -177.93(16) . . . . ? S6 In3 S9 In4 -60.55(18) . . . . ? S19 In9 S9 In3 -178.95(19) . . . . ? S18 In9 S9 In3 61.2(2) . . . . ? S15 In9 S9 In3 -60.57(19) . . . . ? S19 In9 S9 In4 -59.8(2) . . . . ? S18 In9 S9 In4 -179.66(16) . . . . ? S15 In9 S9 In4 58.54(19) . . . . ? S4 In4 S9 In3 -58.8(2) . . . . ? S10 In4 S9 In3 178.41(18) . . . . ? S7 In4 S9 In3 57.4(2) . . . . ? S4 In4 S9 In9 -177.65(16) . . . . ? S10 In4 S9 In9 59.5(2) . . . . ? S7 In4 S9 In9 -61.53(19) . . . . ? S4 In4 S10 In10 175.82(18) . . . . ? S7 In4 S10 In10 61.9(2) . . . . ? S9 In4 S10 In10 -59.8(2) . . . . ? S19 In10 S10 In4 65.8(2) . . . . ? S16 In10 S10 In4 -68.3(2) . . . . ? S20 In10 S10 In4 176.1(3) . . . . ? S14 In6 S12 In5 179.4(2) . . . . ? S15 In6 S12 In5 61.3(3) . . . . ? S6 In6 S12 In5 -58.0(3) . . . . ? S13 In5 S12 In6 -66.4(3) . . . . ? S5 In5 S12 In6 65.0(3) . . . . ? S11 In5 S12 In6 -177.3(3) . . . . ? S5 In5 S13 In7 -70.1(2) . . . . ? S12 In5 S13 In7 63.7(2) . . . . ? S11 In5 S13 In7 173.7(2) . . . . ? S16 In7 S13 In5 -174.7(2) . . . . ? S7 In7 S13 In5 63.1(2) . . . . ? S15 In7 S13 In5 -56.9(3) . . . . ? S12 In6 S14 In8 175.3(2) . . . . ? S15 In6 S14 In8 -65.6(2) . . . . ? S6 In6 S14 In8 53.8(2) . . . . ? S8 In8 S14 In6 -61.6(2) . . . . ? S18 In8 S14 In6 71.7(2) . . . . ? S17 In8 S14 In6 -175.61(18) . . . . ? S12 In6 S15 In9 178.67(16) . . . . ? S14 In6 S15 In9 59.87(19) . . . . ? S6 In6 S15 In9 -61.41(18) . . . . ? S12 In6 S15 In7 -59.7(2) . . . . ? S14 In6 S15 In7 -178.52(16) . . . . ? S6 In6 S15 In7 60.2(2) . . . . ? S19 In9 S15 In6 -179.42(15) . . . . ? S18 In9 S15 In6 -59.3(2) . . . . ? S9 In9 S15 In6 62.31(17) . . . . ? S19 In9 S15 In7 60.7(2) . . . . ? S18 In9 S15 In7 -179.18(19) . . . . ? S9 In9 S15 In7 -57.6(2) . . . . ? S13 In7 S15 In6 57.5(3) . . . . ? S16 In7 S15 In6 177.7(2) . . . . ? S7 In7 S15 In6 -62.1(2) . . . . ? S13 In7 S15 In9 176.8(2) . . . . ? S16 In7 S15 In9 -63.0(3) . . . . ? S7 In7 S15 In9 57.1(2) . . . . ? S13 In7 S16 In10 -178.10(19) . . . . ? S7 In7 S16 In10 -57.5(2) . . . . ? S15 In7 S16 In10 61.2(2) . . . . ? S10 In10 S16 In7 65.3(2) . . . . ? S19 In10 S16 In7 -67.5(3) . . . . ? S20 In10 S16 In7 -176.9(2) . . . . ? S19 In9 S18 In8 -178.1(2) . . . . ? S15 In9 S18 In8 62.5(2) . . . . ? S9 In9 S18 In8 -59.2(2) . . . . ? S8 In8 S18 In9 63.0(2) . . . . ? S14 In8 S18 In9 -68.93(19) . . . . ? S17 In8 S18 In9 177.53(17) . . . . ? S18 In9 S19 In10 -177.2(2) . . . . ? S15 In9 S19 In10 -56.6(2) . . . . ? S9 In9 S19 In10 62.8(3) . . . . ? S10 In10 S19 In9 -69.0(3) . . . . ? S16 In10 S19 In9 64.8(3) . . . . ? S20 In10 S19 In9 176.2(3) . . . . ? N6 Ni1 N1 C1 89.2(15) . . . . ? N5 Ni1 N1 C1 10.5(16) . . . . ? N2 Ni1 N1 C1 -176.2(16) . . . . ? N4 Ni1 N1 C1 -135(4) . . . . ? N3 Ni1 N1 C1 -84.6(15) . . . . ? N6 Ni1 N1 C5 -93.2(11) . . . . ? N5 Ni1 N1 C5 -171.9(11) . . . . ? N2 Ni1 N1 C5 1.4(11) . . . . ? N4 Ni1 N1 C5 43(5) . . . . ? N3 Ni1 N1 C5 93.0(11) . . . . ? N1 Ni1 N2 C6 -177.4(18) . . . . ? N6 Ni1 N2 C6 -86.3(17) . . . . ? N5 Ni1 N2 C6 -125(4) . . . . ? N4 Ni1 N2 C6 8.9(18) . . . . ? N3 Ni1 N2 C6 84.7(17) . . . . ? N1 Ni1 N2 C10 -3.2(12) . . . . ? N6 Ni1 N2 C10 87.9(13) . . . . ? N5 Ni1 N2 C10 49(4) . . . . ? N4 Ni1 N2 C10 -176.9(14) . . . . ? N3 Ni1 N2 C10 -101.0(13) . . . . ? N1 Ni1 N5 C21 -91.1(14) . . . . ? N6 Ni1 N5 C21 178.0(14) . . . . ? N2 Ni1 N5 C21 -142(4) . . . . ? N4 Ni1 N5 C21 83.5(15) . . . . ? N3 Ni1 N5 C21 7.7(14) . . . . ? N1 Ni1 N5 C25 84.1(12) . . . . ? N6 Ni1 N5 C25 -6.7(11) . . . . ? N2 Ni1 N5 C25 33(4) . . . . ? N4 Ni1 N5 C25 -101.2(13) . . . . ? N3 Ni1 N5 C25 -177.1(12) . . . . ? N1 Ni1 N6 C30 -90.8(13) . . . . ? N5 Ni1 N6 C30 4.4(12) . . . . ? N2 Ni1 N6 C30 -170.2(13) . . . . ? N4 Ni1 N6 C30 95.8(13) . . . . ? N3 Ni1 N6 C30 58(3) . . . . ? N1 Ni1 N6 C26 85.6(18) . . . . ? N5 Ni1 N6 C26 -179.2(18) . . . . ? N2 Ni1 N6 C26 6.1(19) . . . . ? N4 Ni1 N6 C26 -87.9(18) . . . . ? N3 Ni1 N6 C26 -126(3) . . . . ? N11 Ni2 N7 C35 171.1(16) . . . . ? N9 Ni2 N7 C35 -95.5(16) . . . . ? N8 Ni2 N7 C35 -6.4(15) . . . . ? N12 Ni2 N7 C35 93.5(16) . . . . ? N10 Ni2 N7 C35 -42(7) . . . . ? N11 Ni2 N7 C31 6.6(18) . . . . ? N9 Ni2 N7 C31 100.0(17) . . . . ? N8 Ni2 N7 C31 -170.9(17) . . . . ? N12 Ni2 N7 C31 -71.0(17) . . . . ? N10 Ni2 N7 C31 153(6) . . . . ? N11 Ni2 N8 C36 161(7) . . . . ? N9 Ni2 N8 C36 -75.3(17) . . . . ? N7 Ni2 N8 C36 -173.2(17) . . . . ? N12 Ni2 N8 C36 98.5(16) . . . . ? N10 Ni2 N8 C36 3.7(17) . . . . ? N11 Ni2 N8 C40 -27(8) . . . . ? N9 Ni2 N8 C40 96.5(13) . . . . ? N7 Ni2 N8 C40 -1.3(12) . . . . ? N12 Ni2 N8 C40 -89.7(13) . . . . ? N10 Ni2 N8 C40 175.5(12) . . . . ? N11 Ni2 N9 C41 91.3(19) . . . . ? N8 Ni2 N9 C41 -83.9(19) . . . . ? N7 Ni2 N9 C41 -5(2) . . . . ? N12 Ni2 N9 C41 127(3) . . . . ? N10 Ni2 N9 C41 179.4(19) . . . . ? N11 Ni2 N9 C45 -83.2(15) . . . . ? N8 Ni2 N9 C45 101.6(14) . . . . ? N7 Ni2 N9 C45 -179.4(15) . . . . ? N12 Ni2 N9 C45 -48(4) . . . . ? N10 Ni2 N9 C45 5.0(13) . . . . ? N11 Ni2 N10 C50 91.8(13) . . . . ? N9 Ni2 N10 C50 -1.1(12) . . . . ? N8 Ni2 N10 C50 -90.4(12) . . . . ? N7 Ni2 N10 C50 -55(7) . . . . ? N12 Ni2 N10 C50 169.3(12) . . . . ? N11 Ni2 N10 C46 -91.6(16) . . . . ? N9 Ni2 N10 C46 175.5(16) . . . . ? N8 Ni2 N10 C46 86.2(15) . . . . ? N7 Ni2 N10 C46 122(7) . . . . ? N12 Ni2 N10 C46 -14.1(15) . . . . ? N9 Ni2 N11 C55 166.8(17) . . . . ? N8 Ni2 N11 C55 -69(8) . . . . ? N7 Ni2 N11 C55 -95.0(18) . . . . ? N12 Ni2 N11 C55 -6.0(17) . . . . ? N10 Ni2 N11 C55 87.9(17) . . . . ? N9 Ni2 N11 C51 -6.1(19) . . . . ? N8 Ni2 N11 C51 118(7) . . . . ? N7 Ni2 N11 C51 92.1(19) . . . . ? N12 Ni2 N11 C51 -178.9(19) . . . . ? N10 Ni2 N11 C51 -84.9(18) . . . . ? N11 Ni2 N12 C56 -176.6(14) . . . . ? N9 Ni2 N12 C56 147(3) . . . . ? N8 Ni2 N12 C56 -1.9(14) . . . . ? N7 Ni2 N12 C56 -80.8(14) . . . . ? N10 Ni2 N12 C56 95.5(13) . . . . ? N11 Ni2 N12 C60 1.5(13) . . . . ? N9 Ni2 N12 C60 -35(3) . . . . ? N8 Ni2 N12 C60 176.2(13) . . . . ? N7 Ni2 N12 C60 97.4(14) . . . . ? N10 Ni2 N12 C60 -86.4(14) . . . . ? N16 Ni3 N14 C66 -3(2) . . . . ? N15 Ni3 N14 C66 -82(2) . . . . ? N17 Ni3 N14 C66 162(4) . . . . ? N18 Ni3 N14 C66 87(2) . . . . ? N13 Ni3 N14 C66 -177(2) . . . . ? N16 Ni3 N14 C70 168.9(18) . . . . ? N15 Ni3 N14 C70 90.3(19) . . . . ? N17 Ni3 N14 C70 -26(5) . . . . ? N18 Ni3 N14 C70 -101.0(18) . . . . ? N13 Ni3 N14 C70 -4.6(17) . . . . ? N16 Ni3 N15 C75 -9.2(19) . . . . ? N17 Ni3 N15 C75 -104(2) . . . . ? N14 Ni3 N15 C75 85(2) . . . . ? N18 Ni3 N15 C75 -31(5) . . . . ? N13 Ni3 N15 C75 165(2) . . . . ? N16 Ni3 N15 C71 -177(2) . . . . ? N17 Ni3 N15 C71 88(2) . . . . ? N14 Ni3 N15 C71 -83(2) . . . . ? N18 Ni3 N15 C71 161(3) . . . . ? N13 Ni3 N15 C71 -4(2) . . . . ? N16 Ni3 N18 C86 89(2) . . . . ? N15 Ni3 N18 C86 110(4) . . . . ? N17 Ni3 N18 C86 -175(2) . . . . ? N14 Ni3 N18 C86 -5(2) . . . . ? N13 Ni3 N18 C86 -85(2) . . . . ? N16 Ni3 N18 C90 -82.5(17) . . . . ? N15 Ni3 N18 C90 -62(5) . . . . ? N17 Ni3 N18 C90 13.4(17) . . . . ? N14 Ni3 N18 C90 -177.0(18) . . . . ? N13 Ni3 N18 C90 103.0(18) . . . . ? C5 N1 C1 C2 -4(3) . . . . ? Ni1 N1 C1 C2 173.8(15) . . . . ? N1 C1 C2 C3 1(3) . . . . ? C1 C2 C3 C4 1(3) . . . . ? C2 C3 C4 C5 -1(3) . . . . ? C1 N1 C5 C10 178.2(16) . . . . ? Ni1 N1 C5 C10 0.4(19) . . . . ? C1 N1 C5 C4 3(2) . . . . ? Ni1 N1 C5 C4 -174.5(12) . . . . ? C3 C4 C5 N1 -1(3) . . . . ? C3 C4 C5 C10 -175(2) . . . . ? C10 N2 C6 C7 2(3) . . . . ? Ni1 N2 C6 C7 175.5(16) . . . . ? N2 C6 C7 C8 -3(4) . . . . ? C6 C7 C8 C9 2(5) . . . . ? C7 C8 C9 C10 0(5) . . . . ? C6 N2 C10 C5 179.1(17) . . . . ? Ni1 N2 C10 C5 4(2) . . . . ? C6 N2 C10 C9 0(3) . . . . ? Ni1 N2 C10 C9 -174.5(16) . . . . ? N1 C5 C10 N2 -3(2) . . . . ? C4 C5 C10 N2 171.1(17) . . . . ? N1 C5 C10 C9 175.6(18) . . . . ? C4 C5 C10 C9 -10(3) . . . . ? C8 C9 C10 N2 -1(4) . . . . ? C8 C9 C10 C5 -180(3) . . . . ? N1 Ni1 N3 C11 8.2(15) . . . . ? N6 Ni1 N3 C11 -140(3) . . . . ? N5 Ni1 N3 C11 -87.9(14) . . . . ? N2 Ni1 N3 C11 87.9(15) . . . . ? N4 Ni1 N3 C11 -179.2(15) . . . . ? N1 Ni1 N3 C15 -172.6(13) . . . . ? N6 Ni1 N3 C15 39(3) . . . . ? N5 Ni1 N3 C15 91.2(13) . . . . ? N2 Ni1 N3 C15 -93.0(13) . . . . ? N4 Ni1 N3 C15 -0.1(13) . . . . ? C15 N3 C11 C12 -8(3) . . . . ? Ni1 N3 C11 C12 170.9(16) . . . . ? N3 C11 C12 C13 3(3) . . . . ? C11 C12 C13 C14 -1(5) . . . . ? C12 C13 C14 C15 3(4) . . . . ? C11 N3 C15 C20 -176(2) . . . . ? Ni1 N3 C15 C20 5(3) . . . . ? C11 N3 C15 C14 11(4) . . . . ? Ni1 N3 C15 C14 -168.3(17) . . . . ? C13 C14 C15 C20 -179(3) . . . . ? C13 C14 C15 N3 -7(3) . . . . ? N1 Ni1 N4 C20 47(5) . . . . ? N6 Ni1 N4 C20 -177.2(18) . . . . ? N5 Ni1 N4 C20 -98.5(19) . . . . ? N2 Ni1 N4 C20 87.5(19) . . . . ? N3 Ni1 N4 C20 -4.8(18) . . . . ? N1 Ni1 N4 C16 -126(4) . . . . ? N6 Ni1 N4 C16 10(2) . . . . ? N5 Ni1 N4 C16 89.0(19) . . . . ? N2 Ni1 N4 C16 -85.0(19) . . . . ? N3 Ni1 N4 C16 -177(2) . . . . ? C20 N4 C16 C17 2(4) . . . . ? Ni1 N4 C16 C17 173.4(15) . . . . ? N4 C16 C17 C18 6(3) . . . . ? C16 C17 C18 C19 -9(5) . . . . ? C17 C18 C19 C20 5(5) . . . . ? C16 N4 C20 C15 -178(2) . . . . ? Ni1 N4 C20 C15 10(4) . . . . ? C16 N4 C20 C19 -7(4) . . . . ? Ni1 N4 C20 C19 -179.6(18) . . . . ? N3 C15 C20 N4 -10(4) . . . . ? C14 C15 C20 N4 162(2) . . . . ? N3 C15 C20 C19 178.2(17) . . . . ? C14 C15 C20 C19 -9(4) . . . . ? C18 C19 C20 N4 5(4) . . . . ? C18 C19 C20 C15 176(2) . . . . ? C25 N5 C21 C22 -2(3) . . . . ? Ni1 N5 C21 C22 173.6(14) . . . . ? N5 C21 C22 C23 0(3) . . . . ? C21 C22 C23 C24 1(4) . . . . ? C22 C23 C24 C25 0(3) . . . . ? C21 N5 C25 C24 3(2) . . . . ? Ni1 N5 C25 C24 -172.7(13) . . . . ? C21 N5 C25 C30 -176.6(14) . . . . ? Ni1 N5 C25 C30 7.6(17) . . . . ? C23 C24 C25 N5 -2(3) . . . . ? C23 C24 C25 C30 177.3(17) . . . . ? C30 N6 C26 C27 -2(4) . . . . ? Ni1 N6 C26 C27 -178(2) . . . . ? N6 C26 C27 C28 2(5) . . . . ? C26 C27 C28 C29 -1(5) . . . . ? C27 C28 C29 C30 0(4) . . . . ? C26 N6 C30 C29 1(3) . . . . ? Ni1 N6 C30 C29 178.3(14) . . . . ? C26 N6 C30 C25 -178.7(17) . . . . ? Ni1 N6 C30 C25 -1.9(19) . . . . ? C28 C29 C30 N6 -1(3) . . . . ? C28 C29 C30 C25 179.4(19) . . . . ? N5 C25 C30 N6 -4(2) . . . . ? C24 C25 C30 N6 176.5(16) . . . . ? N5 C25 C30 C29 176.1(16) . . . . ? C24 C25 C30 C29 -4(3) . . . . ? C35 N7 C31 C32 4(3) . . . . ? Ni2 N7 C31 C32 168.7(16) . . . . ? N7 C31 C32 C33 -3(4) . . . . ? C31 C32 C33 C34 -2(4) . . . . ? C32 C33 C34 C35 5(4) . . . . ? C31 N7 C35 C34 -1(3) . . . . ? Ni2 N7 C35 C34 -166.5(19) . . . . ? C31 N7 C35 C40 178.2(17) . . . . ? Ni2 N7 C35 C40 12(2) . . . . ? C33 C34 C35 N7 -4(4) . . . . ? C33 C34 C35 C40 177(2) . . . . ? C40 N8 C36 C37 -7(3) . . . . ? Ni2 N8 C36 C37 165.3(18) . . . . ? N8 C36 C37 C38 5(4) . . . . ? C36 C37 C38 C39 0(4) . . . . ? C37 C38 C39 C40 -3(3) . . . . ? C38 C39 C40 N8 2(3) . . . . ? C38 C39 C40 C35 -176.0(19) . . . . ? C36 N8 C40 C39 2(3) . . . . ? Ni2 N8 C40 C39 -170.7(16) . . . . ? C36 N8 C40 C35 -179.3(16) . . . . ? Ni2 N8 C40 C35 8(2) . . . . ? N7 C35 C40 C39 165(2) . . . . ? C34 C35 C40 C39 -16(3) . . . . ? N7 C35 C40 N8 -13(3) . . . . ? C34 C35 C40 N8 165.8(19) . . . . ? C45 N9 C41 C42 2(3) . . . . ? Ni2 N9 C41 C42 -172.3(16) . . . . ? N9 C41 C42 C43 -2(4) . . . . ? C41 C42 C43 C44 3(4) . . . . ? C42 C43 C44 C45 -3(3) . . . . ? C41 N9 C45 C44 -2(3) . . . . ? Ni2 N9 C45 C44 172.3(14) . . . . ? C41 N9 C45 C50 177.7(19) . . . . ? Ni2 N9 C45 C50 -8(2) . . . . ? C43 C44 C45 N9 3(3) . . . . ? C43 C44 C45 C50 -177.1(19) . . . . ? C50 N10 C46 C47 -3(3) . . . . ? Ni2 N10 C46 C47 -179.4(14) . . . . ? N10 C46 C47 C48 1(3) . . . . ? C46 C47 C48 C49 1(3) . . . . ? C47 C48 C49 C50 0(3) . . . . ? C46 N10 C50 C49 4(2) . . . . ? Ni2 N10 C50 C49 -179.3(12) . . . . ? C46 N10 C50 C45 -179.4(16) . . . . ? Ni2 N10 C50 C45 -2.6(19) . . . . ? C48 C49 C50 N10 -2(3) . . . . ? C48 C49 C50 C45 -178.9(16) . . . . ? N9 C45 C50 N10 7(2) . . . . ? C44 C45 C50 N10 -173.1(16) . . . . ? N9 C45 C50 C49 -176.7(16) . . . . ? C44 C45 C50 C49 3(3) . . . . ? C55 N11 C51 C52 0(3) . . . . ? Ni2 N11 C51 C52 173.1(18) . . . . ? N11 C51 C52 C53 -2(4) . . . . ? C51 C52 C53 C54 3(3) . . . . ? C52 C53 C54 C55 -3(4) . . . . ? C51 N11 C55 C54 1(4) . . . . ? Ni2 N11 C55 C54 -173(2) . . . . ? C51 N11 C55 C60 -177.4(18) . . . . ? Ni2 N11 C55 C60 9(3) . . . . ? C53 C54 C55 N11 1(4) . . . . ? C53 C54 C55 C60 179(2) . . . . ? C60 N12 C56 C57 -3(3) . . . . ? Ni2 N12 C56 C57 174.9(15) . . . . ? N12 C56 C57 C58 5(3) . . . . ? C56 C57 C58 C59 -5(3) . . . . ? C57 C58 C59 C60 3(4) . . . . ? C56 N12 C60 C59 1(3) . . . . ? Ni2 N12 C60 C59 -177.5(16) . . . . ? C56 N12 C60 C55 -179.4(17) . . . . ? Ni2 N12 C60 C55 2(2) . . . . ? C58 C59 C60 N12 -1(4) . . . . ? C58 C59 C60 C55 179(2) . . . . ? N11 C55 C60 N12 -7(3) . . . . ? C54 C55 C60 N12 174.7(19) . . . . ? N11 C55 C60 C59 173(2) . . . . ? C54 C55 C60 C59 -5(4) . . . . ? N16 Ni3 N13 C65 -38(5) . . . . ? N15 Ni3 N13 C65 -80.4(18) . . . . ? N17 Ni3 N13 C65 -175.3(17) . . . . ? N14 Ni3 N13 C65 8.7(17) . . . . ? N18 Ni3 N13 C65 102.9(18) . . . . ? N16 Ni3 N13 C61 131(4) . . . . ? N15 Ni3 N13 C61 89.3(17) . . . . ? N17 Ni3 N13 C61 -5.6(16) . . . . ? N14 Ni3 N13 C61 178.4(17) . . . . ? N18 Ni3 N13 C61 -87.4(17) . . . . ? C65 N13 C61 C62 -7(4) . . . . ? Ni3 N13 C61 C62 -172.7(15) . . . . ? N13 C61 C62 C63 3(6) . . . . ? C61 C62 C63 C64 4(6) . . . . ? C62 C63 C64 C65 -7(4) . . . . ? C61 N13 C65 C64 5(4) . . . . ? Ni3 N13 C65 C64 171.0(17) . . . . ? C61 N13 C65 C70 -178(2) . . . . ? Ni3 N13 C65 C70 -12(3) . . . . ? C63 C64 C65 N13 5(4) . . . . ? C63 C64 C65 C70 -172(3) . . . . ? C70 N14 C66 C67 13(4) . . . . ? Ni3 N14 C66 C67 -175.0(17) . . . . ? N14 C66 C67 C68 -9(4) . . . . ? C66 C67 C68 C69 0(4) . . . . ? C67 C68 C69 C70 4(4) . . . . ? C66 N14 C70 C69 -8(4) . . . . ? Ni3 N14 C70 C69 179.5(19) . . . . ? C66 N14 C70 C65 172(2) . . . . ? Ni3 N14 C70 C65 0(3) . . . . ? C68 C69 C70 N14 0(4) . . . . ? C68 C69 C70 C65 179(2) . . . . ? N13 C65 C70 N14 9(4) . . . . ? C64 C65 C70 N14 -174(2) . . . . ? N13 C65 C70 C69 -170(2) . . . . ? C64 C65 C70 C69 6(4) . . . . ? C75 N15 C71 C72 1(4) . . . . ? Ni3 N15 C71 C72 169.8(17) . . . . ? N15 C71 C72 C73 -1(4) . . . . ? C71 C72 C73 C74 0(4) . . . . ? C72 C73 C74 C75 1(4) . . . . ? C71 N15 C75 C80 -180.0(17) . . . . ? Ni3 N15 C75 C80 10(3) . . . . ? C71 N15 C75 C74 0(4) . . . . ? Ni3 N15 C75 C74 -169.9(15) . . . . ? C73 C74 C75 N15 -1(4) . . . . ? C73 C74 C75 C80 179(2) . . . . ? N15 Ni3 N16 C76 179.5(10) . . . . ? N17 Ni3 N16 C76 -86.8(9) . . . . ? N14 Ni3 N16 C76 90.4(9) . . . . ? N18 Ni3 N16 C76 -5.0(10) . . . . ? N13 Ni3 N16 C76 137(4) . . . . ? N15 Ni3 N16 C80 5.0(8) . . . . ? N17 Ni3 N16 C80 98.7(8) . . . . ? N14 Ni3 N16 C80 -84.1(8) . . . . ? N18 Ni3 N16 C80 -179.5(8) . . . . ? N13 Ni3 N16 C80 -38(5) . . . . ? C80 N16 C76 C77 0.0 . . . . ? Ni3 N16 C76 C77 -174.1(10) . . . . ? N16 C76 C77 C78 0.0 . . . . ? C76 C77 C78 C79 0.0 . . . . ? C77 C78 C79 C80 0.0 . . . . ? C78 C79 C80 N16 0.0 . . . . ? C78 C79 C80 C75 176.5(16) . . . . ? C76 N16 C80 C79 0.0 . . . . ? Ni3 N16 C80 C79 175.0(8) . . . . ? C76 N16 C80 C75 -176.4(16) . . . . ? Ni3 N16 C80 C75 -1.4(14) . . . . ? N15 C75 C80 C79 177.7(15) . . . . ? C74 C75 C80 C79 -2(2) . . . . ? N15 C75 C80 N16 -6(3) . . . . ? C74 C75 C80 N16 174.2(15) . . . . ? N16 Ni3 N17 C81 -97(3) . . . . ? N15 Ni3 N17 C81 -18(3) . . . . ? N14 Ni3 N17 C81 98(5) . . . . ? N18 Ni3 N17 C81 174(3) . . . . ? N13 Ni3 N17 C81 77(3) . . . . ? N16 Ni3 N17 C85 78.0(18) . . . . ? N15 Ni3 N17 C85 157.0(19) . . . . ? N14 Ni3 N17 C85 -87(5) . . . . ? N18 Ni3 N17 C85 -10.8(18) . . . . ? N13 Ni3 N17 C85 -108.1(18) . . . . ? C85 N17 C81 C82 -6(4) . . . . ? Ni3 N17 C81 C82 169(2) . . . . ? N17 C81 C82 C83 -4(5) . . . . ? C81 C82 C83 C84 12(5) . . . . ? C82 C83 C84 C85 -11(4) . . . . ? C81 N17 C85 C84 6(4) . . . . ? Ni3 N17 C85 C84 -170(2) . . . . ? C81 N17 C85 C90 -176(2) . . . . ? Ni3 N17 C85 C90 8(3) . . . . ? C83 C84 C85 N17 1(4) . . . . ? C83 C84 C85 C90 -177(2) . . . . ? C90 N18 C86 C87 0(4) . . . . ? Ni3 N18 C86 C87 -171.1(18) . . . . ? N18 C86 C87 C88 1(4) . . . . ? C86 C87 C88 C89 -2(3) . . . . ? C87 C88 C89 C90 4(4) . . . . ? C88 C89 C90 N18 -2(4) . . . . ? C88 C89 C90 C85 -177(2) . . . . ? C86 N18 C90 C89 0(3) . . . . ? Ni3 N18 C90 C89 172.6(15) . . . . ? C86 N18 C90 C85 176(2) . . . . ? Ni3 N18 C90 C85 -12(3) . . . . ? N17 C85 C90 C89 177(2) . . . . ? C84 C85 C90 C89 -5(4) . . . . ? N17 C85 C90 N18 2(3) . . . . ? C84 C85 C90 N18 -179(2) . . . . ? C95 N19 C91 C92 -3(4) . . . . ? N19 C91 C92 C93 6(5) . . . . ? C91 C92 C93 C94 -3(5) . . . . ? C92 C93 C94 C95 -2(5) . . . . ? C93 C94 C95 C95 -173(3) . . . 3_465 ? C93 C94 C95 N19 4(4) . . . . ? C91 N19 C95 C94 -2(4) . . . . ? C91 N19 C95 C95 176(3) . . . 3_465 ? C100 N20 C96 C97 0.0 . . . . ? N20 C96 C97 C98 0.0 . . . . ? C96 C97 C98 C99 0.0 . . . . ? C97 C98 C99 C100 0.0 . . . . ? C98 C99 C100 N20 0.0 . . . . ? C98 C99 C100 C100 177(4) . . . 3_666 ? C96 N20 C100 C99 0.0 . . . . ? C96 N20 C100 C100 -176(5) . . . 3_666 ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.149 _refine_diff_density_min -1.880 _refine_diff_density_rms 0.139 # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.004 0.006 0.000 6829.5 296.1 2 0.000 0.732 0.500 517.3 56.8 3 0.061 0.936 0.718 25.8 5.0 4 0.500 0.232 0.500 517.3 56.8 5 0.140 0.889 0.672 8.9 0.8 6 0.361 0.389 0.328 9.0 1.1 7 0.440 0.437 0.281 25.9 5.2 8 0.561 0.436 0.718 25.8 5.0 9 0.640 0.389 0.672 8.9 0.8 10 0.861 0.889 0.328 9.0 1.1 11 0.940 0.937 0.281 25.9 5.2 _platon_squeeze_details ; ; ########End data_Mb-InS-2 _database_code_depnum_ccdc_archive 'CCDC 809898' #TrackingRef '- Mb-InS-1-3-R4.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H78 In10 N16 Ni2 O4 S19' _chemical_formula_weight 3130.26 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n ' _symmetry_space_group_name_Hall '-P 2n 2ab ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, z' 'x, -y, z+1/2' '-x+1/2, -y+1/2, z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, -z' '-x, y, -z-1/2' 'x-1/2, y-1/2, -z-1/2' _cell_length_a 43.056(4) _cell_length_b 28.770(2) _cell_length_c 19.3275(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 23942(4) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 95484 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description Chip _exptl_crystal_colour Red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.759 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12288 _exptl_absorpt_coefficient_mu 2.592 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3573 _exptl_absorpt_correction_T_max 0.6252 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 102550 _diffrn_reflns_av_R_equivalents 0.1084 _diffrn_reflns_av_sigmaI/netI 0.0976 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 50 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 3.02 _diffrn_reflns_theta_max 25.00 _reflns_number_total 21003 _reflns_number_gt 15453 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Two ethanolamine molecules and two water molecules contribution to the scattering factors has been taken into account with PLATON/SQUEEZE. ; _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^)+(0.0009P)^2^+250.2458P] 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 21003 _refine_ls_number_parameters 971 _refine_ls_number_restraints 220 _refine_ls_R_factor_all 0.1355 _refine_ls_R_factor_gt 0.0987 _refine_ls_wR_factor_ref 0.1723 _refine_ls_wR_factor_gt 0.1565 _refine_ls_goodness_of_fit_ref 1.185 _refine_ls_restrained_S_all 1.183 _refine_ls_shift/su_max 0.029 _refine_ls_shift/su_mean 0.002 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 In1 In 0.12139(2) 0.08797(3) 0.17483(5) 0.0598(3) Uani 1 1 d . . . In2 In 0.09626(2) 0.19286(4) 0.06646(6) 0.0644(3) Uani 1 1 d . . . In3 In 0.17374(2) 0.11677(4) 0.01888(5) 0.0616(3) Uani 1 1 d . . . In4 In 0.17236(2) 0.19763(4) 0.19278(5) 0.0611(3) Uani 1 1 d . . . In5 In 0.07707(3) 0.30069(4) -0.04148(6) 0.0786(3) Uani 1 1 d . . . In6 In 0.14963(2) 0.23066(4) -0.09735(5) 0.0695(3) Uani 1 1 d . . . In7 In 0.14859(2) 0.31138(4) 0.07703(6) 0.0672(3) Uani 1 1 d . . . In8 In 0.22455(2) 0.16138(4) -0.13864(5) 0.0714(3) Uani 1 1 d . . . In9 In 0.22617(2) 0.23480(4) 0.03022(5) 0.0673(3) Uani 1 1 d . . . In10 In 0.22191(2) 0.31272(4) 0.19428(5) 0.0624(3) Uani 1 1 d . . . Ni1 Ni 0.09284(4) 0.10515(6) 0.50609(9) 0.0583(4) Uani 1 1 d . . . Ni2 Ni 0.09768(7) 0.39055(8) -0.47996(14) 0.1083(8) Uani 1 1 d . . . S1 S 0.09496(9) 0.02459(13) 0.2393(2) 0.0694(10) Uani 1 1 d . . . S2 S 0.07563(9) 0.12924(13) 0.1328(2) 0.0755(11) Uani 1 1 d . . . S3 S 0.15341(8) 0.05219(13) 0.08466(18) 0.0652(9) Uani 1 1 d . . . S4 S 0.15273(9) 0.13204(14) 0.25745(19) 0.0728(11) Uani 1 1 d . . . S5 S 0.05315(9) 0.23763(15) 0.0231(2) 0.0822(12) Uani 1 1 d . . . S6 S 0.12907(8) 0.16242(13) -0.03017(19) 0.0653(9) Uani 1 1 d . . . S7 S 0.12774(8) 0.24415(13) 0.14524(19) 0.0660(10) Uani 1 1 d . . . S8 S 0.20546(9) 0.09192(15) -0.0772(2) 0.0769(11) Uani 1 1 d . . . S9 S 0.20575(8) 0.16719(14) 0.09731(18) 0.0666(10) Uani 1 1 d . . . S10 S 0.20185(9) 0.24902(14) 0.26692(19) 0.0728(11) Uani 1 1 d . . . S11 S 0.03176(12) 0.34378(18) -0.0873(3) 0.1099(17) Uani 1 1 d . . . S12 S 0.10577(11) 0.27351(16) -0.1420(2) 0.0898(13) Uani 1 1 d . . . S13 S 0.10532(10) 0.35485(15) 0.0315(3) 0.0936(14) Uani 1 1 d . . . S14 S 0.18264(11) 0.20668(16) -0.1915(2) 0.0871(13) Uani 1 1 d . . . S15 S 0.18170(9) 0.28096(14) -0.0188(2) 0.0726(11) Uani 1 1 d . . . S16 S 0.18015(9) 0.36121(14) 0.1466(2) 0.0777(11) Uani 1 1 d . . . S17 S 0.25870(9) 0.20773(17) -0.0635(2) 0.0864(13) Uani 1 1 d . . . S18 S 0.25745(8) 0.28164(15) 0.1068(2) 0.0778(12) Uani 1 1 d . . . S19 S 0.24742(9) 0.37266(15) 0.2643(2) 0.0751(11) Uani 1 1 d . . . N1 N 0.1274(2) 0.1009(4) 0.5796(6) 0.065(3) Uani 1 1 d . . . N2 N 0.1236(2) 0.1552(4) 0.4732(6) 0.059(3) Uani 1 1 d . . . N3 N 0.0675(3) 0.1562(4) 0.5578(6) 0.069(3) Uani 1 1 d . . . N4 N 0.0584(2) 0.1203(4) 0.4339(5) 0.055(3) Uani 1 1 d . . . N5 N 0.0656(3) 0.0495(5) 0.5394(6) 0.075(4) Uani 1 1 d . . . N6 N 0.1125(3) 0.0511(4) 0.4507(6) 0.060(3) Uani 1 1 d . . . N8 N 0.1235(4) 0.3381(5) -0.4281(8) 0.104(5) Uani 1 1 d . . . N12 N 0.1229(5) 0.4437(6) -0.4341(13) 0.145(8) Uani 1 1 d . . . N13 N 0.5306(5) 0.4151(6) 0.2269(10) 0.151(7) Uani 1 1 d U . . C1 C 0.1277(3) 0.0719(5) 0.6320(9) 0.078(4) Uani 1 1 d . . . H1 H 0.1123 0.0486 0.6340 0.094 Uiso 1 1 calc R . . C2 C 0.1500(3) 0.0740(6) 0.6857(8) 0.081(5) Uani 1 1 d . . . H2 H 0.1495 0.0528 0.7228 0.097 Uiso 1 1 calc R . . C3 C 0.1717(4) 0.1068(7) 0.6820(9) 0.102(6) Uani 1 1 d . . . H3 H 0.1859 0.1105 0.7184 0.122 Uiso 1 1 calc R . . C4 C 0.1733(3) 0.1354(6) 0.6250(9) 0.086(5) Uani 1 1 d . . . H4 H 0.1899 0.1564 0.6193 0.103 Uiso 1 1 calc R . . C5 C 0.1499(3) 0.1323(5) 0.5765(8) 0.065(4) Uani 1 1 d . . . C6 C 0.1208(3) 0.1819(5) 0.4159(8) 0.074(4) Uani 1 1 d . . . H6 H 0.1032 0.1777 0.3877 0.089 Uiso 1 1 calc R . . C7 C 0.1419(4) 0.2145(6) 0.3971(8) 0.084(5) Uani 1 1 d . . . H7 H 0.1386 0.2329 0.3576 0.101 Uiso 1 1 calc R . . C8 C 0.1679(4) 0.2200(6) 0.4361(9) 0.094(6) Uani 1 1 d . . . H8 H 0.1830 0.2421 0.4238 0.113 Uiso 1 1 calc R . . C9 C 0.1718(4) 0.1924(5) 0.4950(9) 0.086(5) Uani 1 1 d . . . H9 H 0.1901 0.1951 0.5212 0.103 Uiso 1 1 calc R . . C10 C 0.1496(3) 0.1616(5) 0.5147(7) 0.066(4) Uani 1 1 d . . . C11 C 0.0741(4) 0.1774(7) 0.6172(9) 0.091(5) Uani 1 1 d . . . H11 H 0.0921 0.1673 0.6405 0.109 Uiso 1 1 calc R . . C12 C 0.0579(5) 0.2116(9) 0.6470(12) 0.132(9) Uani 1 1 d . . . H12 H 0.0634 0.2238 0.6905 0.158 Uiso 1 1 calc R . . C13 C 0.0330(6) 0.2279(9) 0.6109(13) 0.158(11) Uani 1 1 d . . . H13 H 0.0220 0.2539 0.6275 0.189 Uiso 1 1 calc R . . C14 C 0.0238(5) 0.2072(7) 0.5515(12) 0.130(8) Uani 1 1 d . . . H14 H 0.0052 0.2163 0.5295 0.156 Uiso 1 1 calc R . . C15 C 0.0424(3) 0.1719(6) 0.5233(10) 0.087(5) Uani 1 1 d . . . C16 C 0.0557(3) 0.1001(5) 0.3711(7) 0.067(4) Uani 1 1 d . . . H16 H 0.0712 0.0792 0.3564 0.081 Uiso 1 1 calc R . . C17 C 0.0312(3) 0.1092(6) 0.3282(9) 0.084(5) Uani 1 1 d . . . H17 H 0.0304 0.0956 0.2840 0.101 Uiso 1 1 calc R . . C18 C 0.0074(4) 0.1385(6) 0.3495(9) 0.088(5) Uani 1 1 d . . . H18 H -0.0102 0.1439 0.3219 0.106 Uiso 1 1 calc R . . C19 C 0.0110(3) 0.1594(6) 0.4129(11) 0.094(6) Uani 1 1 d . . . H19 H -0.0039 0.1811 0.4278 0.113 Uiso 1 1 calc R . . C20 C 0.0359(3) 0.1491(5) 0.4552(8) 0.065(4) Uani 1 1 d . . . C21 C 0.0413(4) 0.0515(7) 0.5842(9) 0.097(5) Uani 1 1 d . . . H21 H 0.0368 0.0803 0.6049 0.116 Uiso 1 1 calc R . . C22 C 0.0232(5) 0.0146(9) 0.6011(12) 0.123(9) Uani 1 1 d . . . H22 H 0.0065 0.0180 0.6320 0.147 Uiso 1 1 calc R . . C23 C 0.0297(5) -0.0266(10) 0.5731(14) 0.139(11) Uani 1 1 d . . . H23 H 0.0176 -0.0526 0.5854 0.166 Uiso 1 1 calc R . . C24 C 0.0542(5) -0.0321(6) 0.5253(11) 0.110(7) Uani 1 1 d . . . H24 H 0.0583 -0.0607 0.5037 0.132 Uiso 1 1 calc R . . C25 C 0.0727(4) 0.0092(5) 0.5116(8) 0.070(4) Uani 1 1 d . . . C26 C 0.1365(3) 0.0531(6) 0.4069(7) 0.073(4) Uani 1 1 d . . . H26 H 0.1453 0.0824 0.3975 0.087 Uiso 1 1 calc R . . C27 C 0.1491(4) 0.0147(6) 0.3745(9) 0.089(5) Uani 1 1 d U . . H27 H 0.1657 0.0179 0.3431 0.106 Uiso 1 1 calc R . . C28 C 0.1369(4) -0.0288(6) 0.3896(9) 0.096(5) Uani 1 1 d U . . H28 H 0.1456 -0.0559 0.3704 0.116 Uiso 1 1 calc R . . C29 C 0.1113(4) -0.0315(5) 0.4338(9) 0.089(5) Uani 1 1 d U . . H29 H 0.1023 -0.0605 0.4438 0.107 Uiso 1 1 calc R . . C30 C 0.0993(3) 0.0081(5) 0.4628(8) 0.067(4) Uani 1 1 d . . . N7 N 0.0719(5) 0.3831(8) -0.3952(8) 0.146(7) Uani 1 1 d U . . C31 C 0.0464(6) 0.4030(12) -0.3785(14) 0.188(9) Uani 1 1 d U . . H31 H 0.0372 0.4211 -0.4134 0.225 Uiso 1 1 calc R . . C32 C 0.0311(7) 0.4017(13) -0.3181(15) 0.206(8) Uani 1 1 d U . . H32 H 0.0150 0.4222 -0.3061 0.247 Uiso 1 1 calc R . . C33 C 0.0423(7) 0.3654(13) -0.2743(15) 0.206(8) Uani 1 1 d U . . H33 H 0.0319 0.3601 -0.2323 0.247 Uiso 1 1 calc R . . C34 C 0.0679(6) 0.3373(12) -0.2899(13) 0.188(8) Uani 1 1 d U . . H34 H 0.0747 0.3122 -0.2626 0.225 Uiso 1 1 calc RD . . C35 C 0.0811(6) 0.3504(12) -0.3470(12) 0.156(7) Uani 1 1 d U . . C36 C 0.1501(7) 0.3179(9) -0.4457(14) 0.156(10) Uani 1 1 d . . . H36 H 0.1583 0.3256 -0.4892 0.188 Uiso 1 1 calc R . . C37 C 0.1661(7) 0.2881(10) -0.4084(13) 0.159(11) Uani 1 1 d . . . H37 H 0.1856 0.2776 -0.4237 0.191 Uiso 1 1 calc R . . C38 C 0.1540(9) 0.2725(11) -0.3470(17) 0.192(13) Uani 1 1 d U . . H38 H 0.1645 0.2495 -0.3216 0.231 Uiso 1 1 calc R . . C39 C 0.1232(7) 0.2928(9) -0.3197(16) 0.182(13) Uani 1 1 d U . . H39 H 0.1136 0.2832 -0.2783 0.218 Uiso 1 1 calc RD . . C40 C 0.1101(7) 0.3297(7) -0.3670(11) 0.124(8) Uani 1 1 d . . . N9 N 0.0714(5) 0.3432(7) -0.5348(11) 0.147(6) Uani 1 1 d U . . C41 C 0.0436(7) 0.3284(9) -0.5166(15) 0.175(7) Uani 1 1 d U . . H41 H 0.0341 0.3365 -0.4745 0.210 Uiso 1 1 calc R . . C42 C 0.0282(8) 0.2969(10) -0.5699(16) 0.196(7) Uani 1 1 d U . . H42 H 0.0070 0.2892 -0.5661 0.235 Uiso 1 1 calc R . . C43 C 0.0453(8) 0.2805(11) -0.6220(16) 0.198(6) Uani 1 1 d U . . H43 H 0.0377 0.2548 -0.6466 0.238 Uiso 1 1 calc R . . C44 C 0.0716(8) 0.2975(11) -0.6409(17) 0.198(6) Uani 1 1 d U . . H44 H 0.0820 0.2901 -0.6823 0.238 Uiso 1 1 calc R . . C45 C 0.0830(7) 0.3297(10) -0.5896(17) 0.168(6) Uani 1 1 d DU . . N10 N 0.1262(6) 0.3835(8) -0.5654(11) 0.148(7) Uani 1 1 d . . . C46 C 0.1544(8) 0.4051(11) -0.5698(16) 0.192(13) Uani 1 1 d D . . H46 H 0.1603 0.4268 -0.5360 0.231 Uiso 1 1 calc R . . C47 C 0.1751(9) 0.3945(12) -0.6261(17) 0.225(11) Uani 1 1 d DU . . H47 H 0.1936 0.4107 -0.6352 0.270 Uiso 1 1 calc R . . C48 C 0.1641(8) 0.3562(12) -0.6663(17) 0.218(11) Uani 1 1 d DU . . H48 H 0.1789 0.3438 -0.6968 0.262 Uiso 1 1 calc R . . C49 C 0.1346(8) 0.3333(12) -0.6688(17) 0.217(12) Uani 1 1 d DU . . H49 H 0.1292 0.3110 -0.7022 0.261 Uiso 1 1 calc R . . C50 C 0.1138(7) 0.3486(11) -0.6137(17) 0.169(8) Uani 1 1 d DU . . N11 N 0.0750(6) 0.4485(7) -0.5193(14) 0.190(7) Uani 1 1 d U . . C51 C 0.0477(8) 0.4442(10) -0.5464(19) 0.223(8) Uani 1 1 d U . . H51 H 0.0383 0.4149 -0.5511 0.268 Uiso 1 1 calc R . . C52 C 0.0331(8) 0.4831(11) -0.568(2) 0.252(9) Uani 1 1 d U . . H52 H 0.0143 0.4795 -0.5916 0.302 Uiso 1 1 calc R . . C53 C 0.0435(9) 0.5278(11) -0.557(2) 0.263(9) Uani 1 1 d U . . H53 H 0.0332 0.5541 -0.5739 0.315 Uiso 1 1 calc R . . C54 C 0.0717(8) 0.5306(10) -0.516(2) 0.240(8) Uani 1 1 d U . . H54 H 0.0796 0.5596 -0.5024 0.288 Uiso 1 1 calc R . . C55 C 0.0882(7) 0.4862(9) -0.4975(18) 0.204(7) Uani 1 1 d DU . . C56 C 0.1499(7) 0.4387(8) -0.3943(15) 0.153(10) Uani 1 1 d . . . H56 H 0.1568 0.4084 -0.3841 0.183 Uiso 1 1 calc R . . C57 C 0.1666(7) 0.4745(9) -0.3700(17) 0.190(9) Uani 1 1 d U . . H57 H 0.1845 0.4706 -0.3429 0.228 Uiso 1 1 calc R . . C58 C 0.1549(7) 0.5186(9) -0.3882(18) 0.204(8) Uani 1 1 d U . . H58 H 0.1643 0.5448 -0.3681 0.244 Uiso 1 1 calc R . . C59 C 0.1312(7) 0.5260(8) -0.4326(17) 0.193(8) Uani 1 1 d U . . H59 H 0.1252 0.5557 -0.4482 0.232 Uiso 1 1 calc R . . C60 C 0.1166(7) 0.4851(8) -0.4525(17) 0.189(7) Uani 1 1 d DU . . C61 C 0.5153(4) 0.3746(7) 0.2334(9) 0.094(5) Uani 1 1 d . . . C62 C 0.5277(5) 0.3352(6) 0.2052(11) 0.116(7) Uani 1 1 d . . . H62 H 0.5175 0.3066 0.2113 0.139 Uiso 1 1 calc R . . C63 C 0.5547(6) 0.3365(8) 0.1683(14) 0.155(11) Uani 1 1 d . . . H63 H 0.5609 0.3110 0.1414 0.187 Uiso 1 1 calc R . . C64 C 0.5713(5) 0.3731(9) 0.1711(12) 0.143(10) Uani 1 1 d . . . H64 H 0.5918 0.3729 0.1545 0.172 Uiso 1 1 calc R . . C65 C 0.5589(7) 0.4122(9) 0.1985(13) 0.164(8) Uani 1 1 d U . . H65 H 0.5710 0.4394 0.1975 0.197 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 In1 0.0563(5) 0.0622(6) 0.0610(6) 0.0077(5) 0.0039(5) -0.0126(5) In2 0.0521(5) 0.0667(6) 0.0743(7) 0.0111(5) -0.0108(5) -0.0112(5) In3 0.0551(5) 0.0743(7) 0.0554(6) 0.0078(5) 0.0001(5) -0.0137(5) In4 0.0542(5) 0.0744(7) 0.0545(6) 0.0084(5) -0.0047(5) -0.0175(5) In5 0.0729(7) 0.0743(7) 0.0886(8) 0.0131(6) -0.0288(6) -0.0090(6) In6 0.0728(7) 0.0777(7) 0.0580(6) 0.0107(5) -0.0103(5) -0.0198(6) In7 0.0644(6) 0.0681(7) 0.0692(7) 0.0055(5) -0.0152(5) -0.0145(5) In8 0.0671(6) 0.0947(8) 0.0523(6) -0.0012(6) 0.0058(5) -0.0281(6) In9 0.0581(6) 0.0896(8) 0.0541(6) -0.0012(5) 0.0011(5) -0.0263(5) In10 0.0564(6) 0.0767(7) 0.0541(6) 0.0038(5) -0.0062(5) -0.0218(5) Ni1 0.0459(9) 0.0682(11) 0.0609(11) 0.0013(9) -0.0002(8) -0.0101(8) Ni2 0.144(2) 0.0757(15) 0.1046(19) 0.0031(14) 0.0242(17) -0.0022(15) S1 0.073(2) 0.067(2) 0.069(2) 0.0087(19) 0.0126(19) -0.0139(19) S2 0.060(2) 0.070(2) 0.097(3) 0.015(2) 0.003(2) -0.0127(19) S3 0.067(2) 0.074(2) 0.055(2) 0.0045(18) 0.0018(18) -0.0057(19) S4 0.086(3) 0.075(3) 0.057(2) 0.0074(19) 0.000(2) -0.026(2) S5 0.059(2) 0.088(3) 0.099(3) 0.019(2) -0.020(2) -0.012(2) S6 0.063(2) 0.069(2) 0.064(2) 0.0094(18) -0.0092(18) -0.0158(18) S7 0.058(2) 0.075(2) 0.065(2) 0.0074(19) -0.0079(18) -0.0130(18) S8 0.068(2) 0.092(3) 0.071(3) 0.006(2) 0.019(2) -0.013(2) S9 0.055(2) 0.090(3) 0.054(2) 0.0010(19) -0.0012(17) -0.0139(19) S10 0.076(2) 0.087(3) 0.055(2) 0.0087(19) -0.0082(19) -0.030(2) S11 0.099(3) 0.110(4) 0.120(4) 0.019(3) -0.044(3) 0.014(3) S12 0.097(3) 0.101(3) 0.071(3) 0.019(2) -0.024(2) -0.006(3) S13 0.090(3) 0.071(3) 0.120(4) -0.007(3) -0.043(3) 0.002(2) S14 0.103(3) 0.102(3) 0.056(2) 0.007(2) -0.004(2) -0.007(3) S15 0.073(2) 0.082(3) 0.063(2) 0.007(2) -0.0101(19) -0.026(2) S16 0.079(3) 0.066(2) 0.087(3) -0.003(2) -0.018(2) -0.014(2) S17 0.071(2) 0.129(4) 0.059(2) -0.016(2) 0.012(2) -0.042(3) S18 0.056(2) 0.104(3) 0.073(3) -0.014(2) 0.0023(19) -0.030(2) S19 0.069(2) 0.096(3) 0.060(2) 0.007(2) -0.0107(19) -0.029(2) N1 0.052(6) 0.073(8) 0.069(8) 0.006(6) 0.002(6) -0.009(6) N2 0.048(6) 0.073(7) 0.055(7) 0.000(6) 0.005(5) -0.012(6) N3 0.065(8) 0.081(8) 0.061(8) -0.003(7) 0.014(6) -0.015(7) N4 0.048(6) 0.075(7) 0.043(6) 0.011(6) 0.008(5) 0.005(6) N5 0.068(8) 0.100(10) 0.057(8) 0.017(7) -0.002(6) -0.042(7) N6 0.066(7) 0.052(7) 0.062(7) -0.005(6) -0.007(6) -0.003(6) N8 0.144(15) 0.100(11) 0.067(10) -0.010(9) -0.006(10) 0.024(11) N12 0.148(17) 0.072(12) 0.22(2) -0.006(13) 0.031(17) -0.008(12) N13 0.192(18) 0.118(12) 0.144(14) -0.040(11) 0.095(13) -0.028(13) C1 0.074(10) 0.067(10) 0.093(12) -0.005(9) 0.011(9) -0.028(8) C2 0.072(10) 0.106(13) 0.065(10) 0.033(9) -0.020(8) -0.016(9) C3 0.085(12) 0.150(18) 0.070(12) -0.008(12) -0.014(10) -0.021(12) C4 0.050(8) 0.126(14) 0.082(12) -0.012(11) 0.008(8) -0.034(9) C5 0.050(8) 0.075(10) 0.070(10) 0.003(8) 0.012(7) -0.017(7) C6 0.065(9) 0.083(11) 0.074(11) -0.020(9) 0.014(8) -0.020(8) C7 0.093(12) 0.091(12) 0.069(11) -0.016(9) 0.013(9) -0.022(10) C8 0.077(11) 0.101(13) 0.104(14) 0.003(11) 0.017(10) -0.056(10) C9 0.077(10) 0.082(11) 0.098(13) 0.000(10) -0.002(9) -0.037(9) C10 0.057(8) 0.074(10) 0.068(10) -0.020(8) 0.015(7) -0.021(7) C11 0.069(10) 0.124(15) 0.080(12) -0.022(11) -0.004(9) -0.008(10) C12 0.104(16) 0.17(2) 0.119(18) -0.076(17) 0.015(14) 0.013(16) C13 0.16(2) 0.18(2) 0.14(2) -0.091(19) 0.007(18) 0.05(2) C14 0.099(14) 0.132(17) 0.16(2) -0.077(16) -0.006(14) 0.044(13) C15 0.052(9) 0.106(13) 0.103(14) 0.013(11) 0.007(9) 0.004(9) C16 0.043(7) 0.089(11) 0.069(10) -0.004(8) 0.006(7) 0.001(7) C17 0.063(9) 0.106(13) 0.083(12) 0.014(10) -0.001(9) -0.008(9) C18 0.059(10) 0.111(14) 0.095(13) -0.015(11) -0.027(9) 0.017(9) C19 0.047(9) 0.096(13) 0.138(17) 0.006(12) -0.012(10) 0.007(8) C20 0.053(8) 0.078(10) 0.065(10) 0.005(8) 0.013(7) -0.001(7) C21 0.097(13) 0.115(15) 0.077(12) 0.021(11) 0.003(10) -0.018(12) C22 0.100(15) 0.15(2) 0.117(18) 0.043(17) -0.009(13) -0.066(17) C23 0.101(17) 0.16(2) 0.15(2) 0.08(2) -0.019(16) -0.071(19) C24 0.141(18) 0.068(11) 0.121(17) 0.023(11) -0.039(15) -0.029(12) C25 0.091(11) 0.055(9) 0.065(10) 0.018(8) -0.021(9) -0.024(8) C26 0.046(8) 0.107(12) 0.066(10) 0.001(9) 0.010(7) 0.011(8) C27 0.085(10) 0.094(10) 0.087(11) -0.016(9) -0.019(8) 0.028(9) C28 0.110(11) 0.086(9) 0.092(11) -0.016(9) -0.048(8) 0.033(10) C29 0.122(12) 0.057(8) 0.089(11) 0.000(8) -0.057(9) 0.025(9) C30 0.070(9) 0.064(9) 0.067(10) 0.001(8) -0.035(8) 0.013(8) N7 0.126(13) 0.25(2) 0.063(10) -0.011(11) 0.008(10) -0.058(14) C31 0.104(15) 0.34(3) 0.119(16) -0.036(18) 0.033(13) -0.026(18) C32 0.137(13) 0.35(2) 0.128(14) -0.009(14) 0.026(11) -0.013(14) C33 0.137(13) 0.35(2) 0.128(14) -0.009(14) 0.026(11) -0.013(14) C34 0.146(14) 0.32(2) 0.101(13) -0.021(14) 0.025(12) -0.025(15) C35 0.131(13) 0.27(2) 0.068(11) -0.029(12) 0.013(11) -0.053(14) C36 0.17(3) 0.15(2) 0.15(2) -0.012(19) -0.05(2) 0.05(2) C37 0.19(3) 0.17(3) 0.12(2) -0.012(19) -0.06(2) 0.06(2) C38 0.30(4) 0.14(2) 0.13(2) -0.003(17) -0.04(3) -0.05(2) C39 0.29(4) 0.14(2) 0.12(2) 0.011(16) -0.06(2) -0.06(2) C40 0.19(2) 0.109(16) 0.075(14) 0.006(12) -0.029(16) -0.049(16) N9 0.191(15) 0.124(12) 0.126(12) -0.003(10) 0.022(12) -0.026(11) C41 0.210(17) 0.152(14) 0.163(15) -0.005(12) 0.014(13) -0.066(13) C42 0.220(16) 0.187(15) 0.181(16) -0.032(13) 0.027(13) -0.062(13) C43 0.230(13) 0.193(12) 0.171(12) -0.041(10) 0.026(11) -0.051(11) C44 0.230(13) 0.193(12) 0.171(12) -0.041(10) 0.026(11) -0.051(11) C45 0.211(15) 0.149(13) 0.144(13) -0.011(11) 0.006(12) -0.004(12) N10 0.16(2) 0.150(19) 0.129(17) 0.010(14) 0.045(15) 0.032(15) C46 0.19(3) 0.21(3) 0.18(3) 0.04(2) 0.05(3) -0.02(3) C47 0.24(2) 0.24(3) 0.20(2) 0.01(2) 0.06(2) 0.01(2) C48 0.23(2) 0.23(2) 0.194(19) 0.015(17) 0.063(18) 0.029(18) C49 0.233(19) 0.220(18) 0.199(16) 0.014(14) 0.034(16) 0.027(15) C50 0.22(2) 0.142(17) 0.145(18) 0.029(15) 0.011(17) 0.022(16) N11 0.182(15) 0.094(10) 0.294(18) -0.014(12) -0.086(14) -0.005(12) C51 0.206(17) 0.125(13) 0.34(2) -0.030(15) -0.115(16) 0.025(14) C52 0.239(18) 0.136(15) 0.38(2) -0.033(17) -0.137(16) 0.023(15) C53 0.254(19) 0.135(13) 0.40(2) -0.019(17) -0.133(17) 0.030(16) C54 0.235(18) 0.108(11) 0.38(2) -0.013(16) -0.112(16) 0.011(14) C55 0.206(15) 0.086(10) 0.318(18) -0.006(13) -0.081(13) 0.000(11) C56 0.16(2) 0.068(14) 0.23(3) -0.020(16) 0.00(2) -0.004(16) C57 0.19(2) 0.093(13) 0.29(2) -0.052(17) -0.068(18) 0.007(14) C58 0.206(18) 0.102(12) 0.30(2) -0.035(16) -0.075(16) 0.000(14) C59 0.196(17) 0.079(11) 0.30(2) -0.033(14) -0.078(15) 0.003(12) C60 0.191(16) 0.065(10) 0.31(2) -0.005(13) -0.073(14) 0.000(12) C61 0.098(13) 0.098(13) 0.087(13) -0.005(11) 0.027(10) -0.015(11) C62 0.142(18) 0.067(12) 0.138(18) -0.021(12) 0.042(15) -0.038(12) C63 0.16(2) 0.110(18) 0.20(3) -0.056(17) 0.09(2) -0.040(16) C64 0.124(18) 0.14(2) 0.16(2) -0.087(18) 0.060(16) -0.028(16) C65 0.20(2) 0.133(15) 0.157(17) -0.045(14) 0.084(15) -0.048(16) _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 In1 S2 2.440(4) . ? In1 S4 2.445(4) . ? In1 S3 2.449(4) . ? In1 S1 2.485(4) . ? In2 S2 2.405(4) . ? In2 S5 2.410(4) . ? In2 S6 2.500(4) . ? In2 S7 2.517(4) . ? In3 S8 2.414(4) . ? In3 S3 2.416(4) . ? In3 S9 2.510(4) . ? In3 S6 2.514(4) . ? In4 S4 2.416(4) . ? In4 S10 2.419(4) . ? In4 S9 2.498(4) . ? In4 S7 2.515(4) . ? In5 S13 2.429(4) . ? In5 S5 2.431(4) . ? In5 S12 2.432(5) . ? In5 S11 2.475(5) . ? In6 S14 2.410(5) . ? In6 S12 2.415(4) . ? In6 S15 2.511(4) . ? In6 S6 2.515(4) . ? In7 S16 2.389(4) . ? In7 S13 2.410(4) . ? In7 S15 2.495(4) . ? In7 S7 2.507(4) . ? In8 S19 2.435(4) 4_554 ? In8 S14 2.450(5) . ? In8 S17 2.459(4) . ? In8 S8 2.465(4) . ? In9 S18 2.413(4) . ? In9 S17 2.419(4) . ? In9 S9 2.497(4) . ? In9 S15 2.515(4) . ? In10 S18 2.449(4) . ? In10 S19 2.452(4) . ? In10 S16 2.455(4) . ? In10 S10 2.465(4) . ? Ni1 N2 2.058(10) . ? Ni1 N1 2.061(11) . ? Ni1 N6 2.068(11) . ? Ni1 N4 2.082(10) . ? Ni1 N3 2.086(12) . ? Ni1 N5 2.087(11) . ? Ni2 N7 1.990(17) . ? Ni2 N9 2.07(2) . ? Ni2 N10 2.068(19) . ? Ni2 N12 2.07(2) . ? Ni2 N11 2.08(2) . ? Ni2 N8 2.124(16) . ? S19 In8 2.435(4) 4 ? N1 C1 1.314(17) . ? N1 C5 1.327(15) . ? N2 C6 1.353(17) . ? N2 C10 1.389(16) . ? N3 C11 1.332(18) . ? N3 C15 1.347(18) . ? N4 C20 1.341(16) . ? N4 C16 1.350(16) . ? N5 C25 1.315(18) . ? N5 C21 1.358(19) . ? N6 C26 1.337(16) . ? N6 C30 1.383(17) . ? N8 C36 1.33(3) . ? N8 C40 1.34(2) . ? N12 C60 1.27(3) . ? N12 C56 1.40(3) . ? N13 C65 1.34(3) . ? N13 C61 1.35(2) . ? C1 C2 1.416(19) . ? C1 H1 0.9400 . ? C2 C3 1.33(2) . ? C2 H2 0.9400 . ? C3 C4 1.38(2) . ? C3 H3 0.9400 . ? C4 C5 1.377(19) . ? C4 H4 0.9400 . ? C5 C10 1.462(19) . ? C6 C7 1.355(19) . ? C6 H6 0.9400 . ? C7 C8 1.36(2) . ? C7 H7 0.9400 . ? C8 C9 1.40(2) . ? C8 H8 0.9400 . ? C9 C10 1.358(18) . ? C9 H9 0.9400 . ? C11 C12 1.34(2) . ? C11 H11 0.9400 . ? C12 C13 1.36(3) . ? C12 H12 0.9400 . ? C13 C14 1.35(3) . ? C13 H13 0.9400 . ? C14 C15 1.40(2) . ? C14 H14 0.9400 . ? C15 C20 1.50(2) . ? C16 C17 1.369(19) . ? C16 H16 0.9400 . ? C17 C18 1.39(2) . ? C17 H17 0.9400 . ? C18 C19 1.37(2) . ? C18 H18 0.9400 . ? C19 C20 1.38(2) . ? C19 H19 0.9400 . ? C21 C22 1.36(2) . ? C21 H21 0.9400 . ? C22 C23 1.33(3) . ? C22 H22 0.9400 . ? C23 C24 1.41(3) . ? C23 H23 0.9400 . ? C24 C25 1.45(2) . ? C24 H24 0.9400 . ? C25 C30 1.48(2) . ? C26 C27 1.381(19) . ? C26 H26 0.9400 . ? C27 C28 1.39(2) . ? C27 H27 0.9400 . ? C28 C29 1.39(2) . ? C28 H28 0.9400 . ? C29 C30 1.373(19) . ? C29 H29 0.9400 . ? N7 C31 1.28(3) . ? N7 C35 1.38(3) . ? C31 C32 1.34(3) . ? C31 H31 0.9400 . ? C32 C33 1.43(4) . ? C32 H32 0.9400 . ? C33 C34 1.40(4) . ? C33 H33 0.9400 . ? C34 C35 1.30(3) . ? C34 H34 0.9400 . ? C35 C40 1.44(3) . ? C36 C37 1.31(3) . ? C36 H36 0.9400 . ? C37 C38 1.37(4) . ? C37 H37 0.9400 . ? C38 C39 1.54(4) . ? C38 H38 0.9400 . ? C39 C40 1.51(3) . ? C39 H39 0.9400 . ? N9 C45 1.23(3) . ? N9 C41 1.32(3) . ? C41 C42 1.52(3) . ? C41 H41 0.9400 . ? C42 C43 1.34(3) . ? C42 H42 0.9400 . ? C43 C44 1.29(3) . ? C43 H43 0.9400 . ? C44 C45 1.44(4) . ? C44 H44 0.9400 . ? C45 C50 1.506(18) . ? N10 C46 1.37(3) . ? N10 C50 1.47(3) . ? C46 C47 1.44(2) . ? C46 H46 0.9400 . ? C47 C48 1.43(2) . ? C47 H47 0.9400 . ? C48 C49 1.431(19) . ? C48 H48 0.9400 . ? C49 C50 1.46(2) . ? C49 H49 0.9400 . ? N11 C51 1.29(3) . ? N11 C55 1.30(3) . ? C51 C52 1.35(3) . ? C51 H51 0.9400 . ? C52 C53 1.38(3) . ? C52 H52 0.9400 . ? C53 C54 1.44(4) . ? C53 H53 0.9400 . ? C54 C55 1.51(3) . ? C54 H54 0.9400 . ? C55 C60 1.499(18) . ? C56 C57 1.34(3) . ? C56 H56 0.9400 . ? C57 C58 1.41(3) . ? C57 H57 0.9400 . ? C58 C59 1.35(3) . ? C58 H58 0.9400 . ? C59 C60 1.39(3) . ? C59 H59 0.9400 . ? C61 C62 1.37(2) . ? C61 C61 1.46(3) 7_656 ? C62 C63 1.36(2) . ? C62 H62 0.9400 . ? C63 C64 1.27(2) . ? C63 H63 0.9400 . ? C64 C65 1.35(3) . ? C64 H64 0.9400 . ? C65 H65 0.9400 . ? 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 S2 In1 S4 114.26(15) . . ? S2 In1 S3 114.98(14) . . ? S4 In1 S3 111.85(13) . . ? S2 In1 S1 98.87(13) . . ? S4 In1 S1 107.79(13) . . ? S3 In1 S1 107.84(13) . . ? S2 In2 S5 107.92(14) . . ? S2 In2 S6 109.90(14) . . ? S5 In2 S6 111.27(15) . . ? S2 In2 S7 108.83(14) . . ? S5 In2 S7 108.17(14) . . ? S6 In2 S7 110.68(12) . . ? S8 In3 S3 112.47(14) . . ? S8 In3 S9 108.98(13) . . ? S3 In3 S9 109.00(13) . . ? S8 In3 S6 107.30(14) . . ? S3 In3 S6 108.84(12) . . ? S9 In3 S6 110.23(13) . . ? S4 In4 S10 110.76(13) . . ? S4 In4 S9 108.04(14) . . ? S10 In4 S9 110.48(13) . . ? S4 In4 S7 109.72(13) . . ? S10 In4 S7 106.98(14) . . ? S9 In4 S7 110.87(13) . . ? S13 In5 S5 113.11(17) . . ? S13 In5 S12 114.59(17) . . ? S5 In5 S12 112.68(16) . . ? S13 In5 S11 106.33(17) . . ? S5 In5 S11 102.91(16) . . ? S12 In5 S11 106.01(17) . . ? S14 In6 S12 109.71(16) . . ? S14 In6 S15 107.31(15) . . ? S12 In6 S15 110.61(15) . . ? S14 In6 S6 111.97(15) . . ? S12 In6 S6 107.93(14) . . ? S15 In6 S6 109.34(12) . . ? S16 In7 S13 109.49(15) . . ? S16 In7 S15 107.65(14) . . ? S13 In7 S15 110.66(16) . . ? S16 In7 S7 111.75(14) . . ? S13 In7 S7 108.38(15) . . ? S15 In7 S7 108.92(13) . . ? S19 In8 S14 104.93(15) 4_554 . ? S19 In8 S17 112.10(13) 4_554 . ? S14 In8 S17 113.46(17) . . ? S19 In8 S8 102.12(14) 4_554 . ? S14 In8 S8 112.75(15) . . ? S17 In8 S8 110.78(15) . . ? S18 In9 S17 108.44(13) . . ? S18 In9 S9 108.23(14) . . ? S17 In9 S9 110.00(15) . . ? S18 In9 S15 111.16(15) . . ? S17 In9 S15 109.19(15) . . ? S9 In9 S15 109.79(12) . . ? S18 In10 S19 110.98(13) . . ? S18 In10 S16 113.95(15) . . ? S19 In10 S16 97.81(14) . . ? S18 In10 S10 109.91(15) . . ? S19 In10 S10 111.42(13) . . ? S16 In10 S10 112.30(14) . . ? N2 Ni1 N1 77.9(4) . . ? N2 Ni1 N6 95.9(4) . . ? N1 Ni1 N6 91.0(4) . . ? N2 Ni1 N4 96.0(4) . . ? N1 Ni1 N4 171.3(5) . . ? N6 Ni1 N4 95.8(4) . . ? N2 Ni1 N3 89.5(4) . . ? N1 Ni1 N3 95.1(5) . . ? N6 Ni1 N3 172.6(4) . . ? N4 Ni1 N3 78.5(5) . . ? N2 Ni1 N5 174.0(5) . . ? N1 Ni1 N5 98.5(5) . . ? N6 Ni1 N5 79.2(5) . . ? N4 Ni1 N5 88.1(4) . . ? N3 Ni1 N5 95.6(5) . . ? N7 Ni2 N9 92.6(8) . . ? N7 Ni2 N10 167.9(10) . . ? N9 Ni2 N10 81.4(10) . . ? N7 Ni2 N12 91.1(8) . . ? N9 Ni2 N12 173.2(9) . . ? N10 Ni2 N12 96.0(10) . . ? N7 Ni2 N11 97.2(11) . . ? N9 Ni2 N11 94.8(9) . . ? N10 Ni2 N11 93.8(10) . . ? N12 Ni2 N11 79.1(9) . . ? N7 Ni2 N8 80.1(9) . . ? N9 Ni2 N8 93.5(7) . . ? N10 Ni2 N8 89.8(7) . . ? N12 Ni2 N8 92.8(8) . . ? N11 Ni2 N8 171.4(8) . . ? In2 S2 In1 104.45(14) . . ? In3 S3 In1 104.78(15) . . ? In4 S4 In1 105.08(14) . . ? In2 S5 In5 104.54(15) . . ? In2 S6 In3 109.49(14) . . ? In2 S6 In6 108.13(14) . . ? In3 S6 In6 109.46(13) . . ? In7 S7 In4 109.21(13) . . ? In7 S7 In2 109.09(14) . . ? In4 S7 In2 108.68(15) . . ? In3 S8 In8 108.60(17) . . ? In9 S9 In4 108.25(15) . . ? In9 S9 In3 109.26(14) . . ? In4 S9 In3 109.43(13) . . ? In4 S10 In10 107.52(14) . . ? In6 S12 In5 106.01(16) . . ? In7 S13 In5 105.44(16) . . ? In6 S14 In8 105.75(16) . . ? In7 S15 In6 109.68(14) . . ? In7 S15 In9 109.92(14) . . ? In6 S15 In9 110.00(16) . . ? In7 S16 In10 106.67(15) . . ? In9 S17 In8 105.69(14) . . ? In9 S18 In10 106.19(14) . . ? In8 S19 In10 111.37(17) 4 . ? C1 N1 C5 117.5(13) . . ? C1 N1 Ni1 125.1(10) . . ? C5 N1 Ni1 117.2(10) . . ? C6 N2 C10 118.1(12) . . ? C6 N2 Ni1 126.3(9) . . ? C10 N2 Ni1 115.6(9) . . ? C11 N3 C15 116.5(15) . . ? C11 N3 Ni1 128.5(12) . . ? C15 N3 Ni1 114.8(11) . . ? C20 N4 C16 118.7(12) . . ? C20 N4 Ni1 116.0(9) . . ? C16 N4 Ni1 125.0(9) . . ? C25 N5 C21 118.5(14) . . ? C25 N5 Ni1 114.8(10) . . ? C21 N5 Ni1 126.6(13) . . ? C26 N6 C30 117.6(13) . . ? C26 N6 Ni1 127.8(10) . . ? C30 N6 Ni1 114.6(9) . . ? C36 N8 C40 121(2) . . ? C36 N8 Ni2 129.9(17) . . ? C40 N8 Ni2 108.7(16) . . ? C60 N12 C56 115(2) . . ? C60 N12 Ni2 117(2) . . ? C56 N12 Ni2 126.3(16) . . ? C65 N13 C61 115.5(19) . . ? N1 C1 C2 122.9(13) . . ? N1 C1 H1 118.5 . . ? C2 C1 H1 118.5 . . ? C3 C2 C1 117.9(15) . . ? C3 C2 H2 121.0 . . ? C1 C2 H2 121.0 . . ? C2 C3 C4 120.2(16) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C3 C4 C5 118.0(14) . . ? C3 C4 H4 121.0 . . ? C5 C4 H4 121.0 . . ? N1 C5 C4 123.2(14) . . ? N1 C5 C10 114.9(13) . . ? C4 C5 C10 121.8(13) . . ? N2 C6 C7 123.5(15) . . ? N2 C6 H6 118.3 . . ? C7 C6 H6 118.3 . . ? C6 C7 C8 119.0(17) . . ? C6 C7 H7 120.5 . . ? C8 C7 H7 120.5 . . ? C7 C8 C9 118.9(14) . . ? C7 C8 H8 120.5 . . ? C9 C8 H8 120.5 . . ? C10 C9 C8 121.0(15) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 N2 119.5(15) . . ? C9 C10 C5 126.7(14) . . ? N2 C10 C5 113.8(11) . . ? N3 C11 C12 126.5(18) . . ? N3 C11 H11 116.7 . . ? C12 C11 H11 116.7 . . ? C11 C12 C13 116(2) . . ? C11 C12 H12 121.8 . . ? C13 C12 H12 121.8 . . ? C14 C13 C12 121(2) . . ? C14 C13 H13 119.5 . . ? C12 C13 H13 119.5 . . ? C13 C14 C15 119(2) . . ? C13 C14 H14 120.7 . . ? C15 C14 H14 120.7 . . ? N3 C15 C14 120.6(18) . . ? N3 C15 C20 115.9(15) . . ? C14 C15 C20 123.5(16) . . ? N4 C16 C17 121.9(14) . . ? N4 C16 H16 119.0 . . ? C17 C16 H16 119.0 . . ? C16 C17 C18 120.4(16) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C19 C18 C17 116.6(15) . . ? C19 C18 H18 121.7 . . ? C17 C18 H18 121.7 . . ? C18 C19 C20 121.5(16) . . ? C18 C19 H19 119.2 . . ? C20 C19 H19 119.2 . . ? N4 C20 C19 120.8(15) . . ? N4 C20 C15 114.0(13) . . ? C19 C20 C15 124.9(15) . . ? C22 C21 N5 124(2) . . ? C22 C21 H21 117.9 . . ? N5 C21 H21 117.9 . . ? C23 C22 C21 119(2) . . ? C23 C22 H22 120.7 . . ? C21 C22 H22 120.7 . . ? C22 C23 C24 121(2) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C23 C24 C25 116(2) . . ? C23 C24 H24 122.0 . . ? C25 C24 H24 122.0 . . ? N5 C25 C24 121.2(17) . . ? N5 C25 C30 117.2(12) . . ? C24 C25 C30 121.5(16) . . ? N6 C26 C27 123.9(16) . . ? N6 C26 H26 118.1 . . ? C27 C26 H26 118.1 . . ? C26 C27 C28 118.4(18) . . ? C26 C27 H27 120.8 . . ? C28 C27 H27 120.8 . . ? C27 C28 C29 118.5(17) . . ? C27 C28 H28 120.7 . . ? C29 C28 H28 120.7 . . ? C30 C29 C28 120.2(17) . . ? C30 C29 H29 119.9 . . ? C28 C29 H29 119.9 . . ? C29 C30 N6 121.2(16) . . ? C29 C30 C25 124.6(16) . . ? N6 C30 C25 114.1(12) . . ? C31 N7 C35 112(2) . . ? C31 N7 Ni2 130(2) . . ? C35 N7 Ni2 117.9(19) . . ? N7 C31 C32 129(3) . . ? N7 C31 H31 115.5 . . ? C32 C31 H31 115.5 . . ? C31 C32 C33 112(3) . . ? C31 C32 H32 124.1 . . ? C33 C32 H32 124.1 . . ? C34 C33 C32 124(3) . . ? C34 C33 H33 117.9 . . ? C32 C33 H33 117.9 . . ? C35 C34 C33 111(3) . . ? C35 C34 H34 124.5 . . ? C33 C34 H34 124.5 . . ? C34 C35 N7 130(3) . . ? C34 C35 C40 119(3) . . ? N7 C35 C40 110(2) . . ? C37 C36 N8 127(3) . . ? C37 C36 H36 116.6 . . ? N8 C36 H36 116.6 . . ? C36 C37 C38 119(3) . . ? C36 C37 H37 120.4 . . ? C38 C37 H37 120.4 . . ? C37 C38 C39 120(4) . . ? C37 C38 H38 120.1 . . ? C39 C38 H38 120.0 . . ? C40 C39 C38 112(3) . . ? C40 C39 H39 123.9 . . ? C38 C39 H39 123.9 . . ? N8 C40 C35 122(2) . . ? N8 C40 C39 120(3) . . ? C35 C40 C39 117(3) . . ? C45 N9 C41 120(3) . . ? C45 N9 Ni2 115(2) . . ? C41 N9 Ni2 125(2) . . ? N9 C41 C42 114(3) . . ? N9 C41 H41 123.0 . . ? C42 C41 H41 123.0 . . ? C43 C42 C41 119(3) . . ? C43 C42 H42 120.7 . . ? C41 C42 H42 120.7 . . ? C44 C43 C42 125(3) . . ? C44 C43 H43 117.7 . . ? C42 C43 H43 117.7 . . ? C43 C44 C45 110(3) . . ? C43 C44 H44 124.8 . . ? C45 C44 H44 124.8 . . ? N9 C45 C44 131(3) . . ? N9 C45 C50 121(3) . . ? C44 C45 C50 109(3) . . ? C46 N10 C50 126(2) . . ? C46 N10 Ni2 122(2) . . ? C50 N10 Ni2 111(2) . . ? N10 C46 C47 120(3) . . ? N10 C46 H46 120.0 . . ? C47 C46 H46 119.9 . . ? C48 C47 C46 112(3) . . ? C48 C47 H47 124.2 . . ? C46 C47 H47 124.2 . . ? C47 C48 C49 132(4) . . ? C47 C48 H48 114.1 . . ? C49 C48 H48 114.0 . . ? C48 C49 C50 112(3) . . ? C48 C49 H49 123.8 . . ? C50 C49 H49 123.7 . . ? C49 C50 N10 116(3) . . ? C49 C50 C45 131(4) . . ? N10 C50 C45 112(3) . . ? C51 N11 C55 128(3) . . ? C51 N11 Ni2 120(2) . . ? C55 N11 Ni2 110.3(19) . . ? N11 C51 C52 118(3) . . ? N11 C51 H51 121.0 . . ? C52 C51 H51 121.0 . . ? C51 C52 C53 125(3) . . ? C51 C52 H52 117.4 . . ? C53 C52 H52 117.4 . . ? C52 C53 C54 114(3) . . ? C52 C53 H53 122.9 . . ? C54 C53 H53 122.9 . . ? C53 C54 C55 119(3) . . ? C53 C54 H54 120.7 . . ? C55 C54 H54 120.7 . . ? N11 C55 C60 122(2) . . ? N11 C55 C54 115(3) . . ? C60 C55 C54 123(2) . . ? C57 C56 N12 124(2) . . ? C57 C56 H56 118.1 . . ? N12 C56 H56 118.1 . . ? C56 C57 C58 114(3) . . ? C56 C57 H57 122.8 . . ? C58 C57 H57 122.8 . . ? C59 C58 C57 125(3) . . ? C59 C58 H58 117.6 . . ? C57 C58 H58 117.6 . . ? C58 C59 C60 113(3) . . ? C58 C59 H59 123.7 . . ? C60 C59 H59 123.7 . . ? N12 C60 C59 128(3) . . ? N12 C60 C55 111(2) . . ? C59 C60 C55 121(2) . . ? N13 C61 C62 119.3(16) . . ? N13 C61 C61 118.8(11) . 7_656 ? C62 C61 C61 121.8(12) . 7_656 ? C63 C62 C61 121.2(17) . . ? C63 C62 H62 119.4 . . ? C61 C62 H62 119.4 . . ? C64 C63 C62 119(2) . . ? C64 C63 H63 120.6 . . ? C62 C63 H63 120.6 . . ? C63 C64 C65 119(2) . . ? C63 C64 H64 120.6 . . ? C65 C64 H64 120.6 . . ? N13 C65 C64 125(2) . . ? N13 C65 H65 117.6 . . ? C64 C65 H65 117.6 . . ? 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 S5 In2 S2 In1 -179.06(16) . . . . ? S6 In2 S2 In1 59.43(18) . . . . ? S7 In2 S2 In1 -61.91(18) . . . . ? S4 In1 S2 In2 66.44(19) . . . . ? S3 In1 S2 In2 -64.88(19) . . . . ? S1 In1 S2 In2 -179.38(15) . . . . ? S8 In3 S3 In1 -178.28(14) . . . . ? S9 In3 S3 In1 60.75(16) . . . . ? S6 In3 S3 In1 -59.51(16) . . . . ? S2 In1 S3 In3 65.42(17) . . . . ? S4 In1 S3 In3 -67.04(17) . . . . ? S1 In1 S3 In3 174.61(13) . . . . ? S10 In4 S4 In1 176.61(15) . . . . ? S9 In4 S4 In1 -62.27(18) . . . . ? S7 In4 S4 In1 58.72(19) . . . . ? S2 In1 S4 In4 -64.66(19) . . . . ? S3 In1 S4 In4 68.15(19) . . . . ? S1 In1 S4 In4 -173.46(14) . . . . ? S2 In2 S5 In5 179.47(16) . . . . ? S6 In2 S5 In5 -59.88(19) . . . . ? S7 In2 S5 In5 61.89(19) . . . . ? S13 In5 S5 In2 -67.3(2) . . . . ? S12 In5 S5 In2 64.7(2) . . . . ? S11 In5 S5 In2 178.39(19) . . . . ? S2 In2 S6 In3 -61.02(17) . . . . ? S5 In2 S6 In3 179.50(13) . . . . ? S7 In2 S6 In3 59.21(16) . . . . ? S2 In2 S6 In6 179.79(13) . . . . ? S5 In2 S6 In6 60.32(17) . . . . ? S7 In2 S6 In6 -59.98(16) . . . . ? S8 In3 S6 In2 -177.31(14) . . . . ? S3 In3 S6 In2 60.73(16) . . . . ? S9 In3 S6 In2 -58.77(16) . . . . ? S8 In3 S6 In6 -58.95(18) . . . . ? S3 In3 S6 In6 179.09(14) . . . . ? S9 In3 S6 In6 59.59(17) . . . . ? S14 In6 S6 In2 178.96(14) . . . . ? S12 In6 S6 In2 -60.20(18) . . . . ? S15 In6 S6 In2 60.18(17) . . . . ? S14 In6 S6 In3 59.76(19) . . . . ? S12 In6 S6 In3 -179.40(16) . . . . ? S15 In6 S6 In3 -59.03(18) . . . . ? S16 In7 S7 In4 -59.69(19) . . . . ? S13 In7 S7 In4 179.57(16) . . . . ? S15 In7 S7 In4 59.11(17) . . . . ? S16 In7 S7 In2 -178.35(14) . . . . ? S13 In7 S7 In2 60.91(19) . . . . ? S15 In7 S7 In2 -59.55(17) . . . . ? S4 In4 S7 In7 -179.24(14) . . . . ? S10 In4 S7 In7 60.54(17) . . . . ? S9 In4 S7 In7 -59.98(17) . . . . ? S4 In4 S7 In2 -60.33(17) . . . . ? S10 In4 S7 In2 179.46(13) . . . . ? S9 In4 S7 In2 58.93(17) . . . . ? S2 In2 S7 In7 -179.01(14) . . . . ? S5 In2 S7 In7 -62.01(18) . . . . ? S6 In2 S7 In7 60.12(17) . . . . ? S2 In2 S7 In4 62.00(17) . . . . ? S5 In2 S7 In4 179.00(15) . . . . ? S6 In2 S7 In4 -58.87(17) . . . . ? S3 In3 S8 In8 -179.77(14) . . . . ? S9 In3 S8 In8 -58.78(19) . . . . ? S6 In3 S8 In8 60.56(18) . . . . ? S19 In8 S8 In3 -176.55(15) 4_554 . . . ? S14 In8 S8 In3 -64.5(2) . . . . ? S17 In8 S8 In3 63.9(2) . . . . ? S18 In9 S9 In4 61.82(17) . . . . ? S17 In9 S9 In4 -179.87(14) . . . . ? S15 In9 S9 In4 -59.68(16) . . . . ? S18 In9 S9 In3 -179.08(14) . . . . ? S17 In9 S9 In3 -60.77(18) . . . . ? S15 In9 S9 In3 59.42(18) . . . . ? S4 In4 S9 In9 -179.96(13) . . . . ? S10 In4 S9 In9 -58.66(17) . . . . ? S7 In4 S9 In9 59.77(16) . . . . ? S4 In4 S9 In3 61.05(18) . . . . ? S10 In4 S9 In3 -177.64(14) . . . . ? S7 In4 S9 In3 -59.22(18) . . . . ? S8 In3 S9 In9 57.83(18) . . . . ? S3 In3 S9 In9 -179.08(14) . . . . ? S6 In3 S9 In9 -59.68(17) . . . . ? S8 In3 S9 In4 176.19(15) . . . . ? S3 In3 S9 In4 -60.72(18) . . . . ? S6 In3 S9 In4 58.69(17) . . . . ? S4 In4 S10 In10 178.15(15) . . . . ? S9 In4 S10 In10 58.47(19) . . . . ? S7 In4 S10 In10 -62.30(18) . . . . ? S18 In10 S10 In4 -63.03(19) . . . . ? S19 In10 S10 In4 173.52(15) . . . . ? S16 In10 S10 In4 64.9(2) . . . . ? S14 In6 S12 In5 -175.47(16) . . . . ? S15 In6 S12 In5 -57.3(2) . . . . ? S6 In6 S12 In5 62.29(19) . . . . ? S13 In5 S12 In6 63.7(2) . . . . ? S5 In5 S12 In6 -67.5(2) . . . . ? S11 In5 S12 In6 -179.32(18) . . . . ? S16 In7 S13 In5 177.53(17) . . . . ? S15 In7 S13 In5 59.0(2) . . . . ? S7 In7 S13 In5 -60.3(2) . . . . ? S5 In5 S13 In7 66.6(2) . . . . ? S12 In5 S13 In7 -64.4(2) . . . . ? S11 In5 S13 In7 178.9(2) . . . . ? S12 In6 S14 In8 -177.79(16) . . . . ? S15 In6 S14 In8 61.99(19) . . . . ? S6 In6 S14 In8 -57.99(19) . . . . ? S19 In8 S14 In6 171.12(15) 4_554 . . . ? S17 In8 S14 In6 -66.2(2) . . . . ? S8 In8 S14 In6 60.8(2) . . . . ? S16 In7 S15 In6 -177.72(15) . . . . ? S13 In7 S15 In6 -58.10(19) . . . . ? S7 In7 S15 In6 60.94(17) . . . . ? S16 In7 S15 In9 61.22(17) . . . . ? S13 In7 S15 In9 -179.16(14) . . . . ? S7 In7 S15 In9 -60.12(16) . . . . ? S14 In6 S15 In7 176.71(15) . . . . ? S12 In6 S15 In7 57.08(19) . . . . ? S6 In6 S15 In7 -61.64(18) . . . . ? S14 In6 S15 In9 -62.28(18) . . . . ? S12 In6 S15 In9 178.09(15) . . . . ? S6 In6 S15 In9 59.37(18) . . . . ? S18 In9 S15 In7 -58.70(17) . . . . ? S17 In9 S15 In7 -178.30(14) . . . . ? S9 In9 S15 In7 61.02(17) . . . . ? S18 In9 S15 In6 -179.57(14) . . . . ? S17 In9 S15 In6 60.83(18) . . . . ? S9 In9 S15 In6 -59.85(18) . . . . ? S13 In7 S16 In10 177.46(18) . . . . ? S15 In7 S16 In10 -62.18(19) . . . . ? S7 In7 S16 In10 57.4(2) . . . . ? S18 In10 S16 In7 65.10(19) . . . . ? S19 In10 S16 In7 -177.74(16) . . . . ? S10 In10 S16 In7 -60.7(2) . . . . ? S18 In9 S17 In8 -179.40(17) . . . . ? S9 In9 S17 In8 62.4(2) . . . . ? S15 In9 S17 In8 -58.1(2) . . . . ? S19 In8 S17 In9 -177.77(16) 4_554 . . . ? S14 In8 S17 In9 63.6(2) . . . . ? S8 In8 S17 In9 -64.4(2) . . . . ? S17 In9 S18 In10 175.39(17) . . . . ? S9 In9 S18 In10 -65.30(19) . . . . ? S15 In9 S18 In10 55.35(19) . . . . ? S19 In10 S18 In9 -169.54(15) . . . . ? S16 In10 S18 In9 -60.3(2) . . . . ? S10 In10 S18 In9 66.76(19) . . . . ? S18 In10 S19 In8 -86.34(19) . . . 4 ? S16 In10 S19 In8 154.23(17) . . . 4 ? S10 In10 S19 In8 36.5(2) . . . 4 ? N2 Ni1 N1 C1 -179.3(13) . . . . ? N6 Ni1 N1 C1 -83.5(12) . . . . ? N4 Ni1 N1 C1 135(3) . . . . ? N3 Ni1 N1 C1 92.3(12) . . . . ? N5 Ni1 N1 C1 -4.2(13) . . . . ? N2 Ni1 N1 C5 5.9(10) . . . . ? N6 Ni1 N1 C5 101.7(10) . . . . ? N4 Ni1 N1 C5 -40(3) . . . . ? N3 Ni1 N1 C5 -82.5(10) . . . . ? N5 Ni1 N1 C5 -179.0(10) . . . . ? N1 Ni1 N2 C6 178.2(12) . . . . ? N6 Ni1 N2 C6 88.5(11) . . . . ? N4 Ni1 N2 C6 -8.0(12) . . . . ? N3 Ni1 N2 C6 -86.4(12) . . . . ? N5 Ni1 N2 C6 125(4) . . . . ? N1 Ni1 N2 C10 -1.8(9) . . . . ? N6 Ni1 N2 C10 -91.5(9) . . . . ? N4 Ni1 N2 C10 172.0(9) . . . . ? N3 Ni1 N2 C10 93.6(10) . . . . ? N5 Ni1 N2 C10 -55(5) . . . . ? N2 Ni1 N3 C11 -76.1(13) . . . . ? N1 Ni1 N3 C11 1.7(14) . . . . ? N6 Ni1 N3 C11 147(3) . . . . ? N4 Ni1 N3 C11 -172.3(14) . . . . ? N5 Ni1 N3 C11 100.8(13) . . . . ? N2 Ni1 N3 C15 98.3(11) . . . . ? N1 Ni1 N3 C15 176.1(11) . . . . ? N6 Ni1 N3 C15 -39(4) . . . . ? N4 Ni1 N3 C15 2.1(10) . . . . ? N5 Ni1 N3 C15 -84.8(11) . . . . ? N2 Ni1 N4 C20 -95.2(10) . . . . ? N1 Ni1 N4 C20 -50(3) . . . . ? N6 Ni1 N4 C20 168.2(9) . . . . ? N3 Ni1 N4 C20 -6.9(9) . . . . ? N5 Ni1 N4 C20 89.3(10) . . . . ? N2 Ni1 N4 C16 91.3(11) . . . . ? N1 Ni1 N4 C16 136(3) . . . . ? N6 Ni1 N4 C16 -5.3(11) . . . . ? N3 Ni1 N4 C16 179.6(11) . . . . ? N5 Ni1 N4 C16 -84.2(11) . . . . ? N2 Ni1 N5 C25 -37(5) . . . . ? N1 Ni1 N5 C25 -90.0(11) . . . . ? N6 Ni1 N5 C25 -0.6(10) . . . . ? N4 Ni1 N5 C25 95.7(11) . . . . ? N3 Ni1 N5 C25 174.0(11) . . . . ? N2 Ni1 N5 C21 145(4) . . . . ? N1 Ni1 N5 C21 92.0(13) . . . . ? N6 Ni1 N5 C21 -178.6(13) . . . . ? N4 Ni1 N5 C21 -82.3(13) . . . . ? N3 Ni1 N5 C21 -4.0(13) . . . . ? N2 Ni1 N6 C26 -2.8(12) . . . . ? N1 Ni1 N6 C26 -80.7(11) . . . . ? N4 Ni1 N6 C26 93.9(11) . . . . ? N3 Ni1 N6 C26 134(3) . . . . ? N5 Ni1 N6 C26 -179.2(12) . . . . ? N2 Ni1 N6 C30 175.6(9) . . . . ? N1 Ni1 N6 C30 97.7(9) . . . . ? N4 Ni1 N6 C30 -87.7(9) . . . . ? N3 Ni1 N6 C30 -48(4) . . . . ? N5 Ni1 N6 C30 -0.8(9) . . . . ? N7 Ni2 N8 C36 -177(2) . . . . ? N9 Ni2 N8 C36 91(2) . . . . ? N10 Ni2 N8 C36 10(2) . . . . ? N12 Ni2 N8 C36 -86(2) . . . . ? N11 Ni2 N8 C36 -105(6) . . . . ? N7 Ni2 N8 C40 -2.7(13) . . . . ? N9 Ni2 N8 C40 -94.7(14) . . . . ? N10 Ni2 N8 C40 -176.1(15) . . . . ? N12 Ni2 N8 C40 88.0(14) . . . . ? N11 Ni2 N8 C40 69(7) . . . . ? N7 Ni2 N12 C60 -103(2) . . . . ? N9 Ni2 N12 C60 20(8) . . . . ? N10 Ni2 N12 C60 87(2) . . . . ? N11 Ni2 N12 C60 -6(2) . . . . ? N8 Ni2 N12 C60 177(2) . . . . ? N7 Ni2 N12 C56 89(2) . . . . ? N9 Ni2 N12 C56 -148(7) . . . . ? N10 Ni2 N12 C56 -81(2) . . . . ? N11 Ni2 N12 C56 -174(2) . . . . ? N8 Ni2 N12 C56 9(2) . . . . ? C5 N1 C1 C2 2(2) . . . . ? Ni1 N1 C1 C2 -172.3(12) . . . . ? N1 C1 C2 C3 0(3) . . . . ? C1 C2 C3 C4 -4(3) . . . . ? C2 C3 C4 C5 7(3) . . . . ? C1 N1 C5 C4 0(2) . . . . ? Ni1 N1 C5 C4 175.7(12) . . . . ? C1 N1 C5 C10 176.0(13) . . . . ? Ni1 N1 C5 C10 -8.7(16) . . . . ? C3 C4 C5 N1 -5(2) . . . . ? C3 C4 C5 C10 179.5(15) . . . . ? C10 N2 C6 C7 0(2) . . . . ? Ni1 N2 C6 C7 179.9(11) . . . . ? N2 C6 C7 C8 2(2) . . . . ? C6 C7 C8 C9 -1(3) . . . . ? C7 C8 C9 C10 -2(3) . . . . ? C8 C9 C10 N2 5(2) . . . . ? C8 C9 C10 C5 -176.8(15) . . . . ? C6 N2 C10 C9 -3(2) . . . . ? Ni1 N2 C10 C9 176.8(11) . . . . ? C6 N2 C10 C5 177.9(12) . . . . ? Ni1 N2 C10 C5 -2.1(15) . . . . ? N1 C5 C10 C9 -171.7(14) . . . . ? C4 C5 C10 C9 4(2) . . . . ? N1 C5 C10 N2 7.0(18) . . . . ? C4 C5 C10 N2 -177.4(13) . . . . ? C15 N3 C11 C12 2(3) . . . . ? Ni1 N3 C11 C12 176.6(17) . . . . ? N3 C11 C12 C13 -4(4) . . . . ? C11 C12 C13 C14 6(4) . . . . ? C12 C13 C14 C15 -7(4) . . . . ? C11 N3 C15 C14 -3(2) . . . . ? Ni1 N3 C15 C14 -178.3(14) . . . . ? C11 N3 C15 C20 177.6(13) . . . . ? Ni1 N3 C15 C20 2.5(17) . . . . ? C13 C14 C15 N3 6(3) . . . . ? C13 C14 C15 C20 -175(2) . . . . ? C20 N4 C16 C17 2(2) . . . . ? Ni1 N4 C16 C17 175.1(11) . . . . ? N4 C16 C17 C18 -3(2) . . . . ? C16 C17 C18 C19 4(3) . . . . ? C17 C18 C19 C20 -4(3) . . . . ? C16 N4 C20 C19 -2(2) . . . . ? Ni1 N4 C20 C19 -176.2(11) . . . . ? C16 N4 C20 C15 -176.1(12) . . . . ? Ni1 N4 C20 C15 10.0(15) . . . . ? C18 C19 C20 N4 4(2) . . . . ? C18 C19 C20 C15 176.8(16) . . . . ? N3 C15 C20 N4 -8.3(19) . . . . ? C14 C15 C20 N4 172.5(17) . . . . ? N3 C15 C20 C19 178.3(14) . . . . ? C14 C15 C20 C19 -1(3) . . . . ? C25 N5 C21 C22 -2(3) . . . . ? Ni1 N5 C21 C22 176.0(14) . . . . ? N5 C21 C22 C23 1(3) . . . . ? C21 C22 C23 C24 -2(4) . . . . ? C22 C23 C24 C25 3(3) . . . . ? C21 N5 C25 C24 3(2) . . . . ? Ni1 N5 C25 C24 -174.9(11) . . . . ? C21 N5 C25 C30 180.0(12) . . . . ? Ni1 N5 C25 C30 1.8(16) . . . . ? C23 C24 C25 N5 -4(2) . . . . ? C23 C24 C25 C30 179.6(16) . . . . ? C30 N6 C26 C27 -2(2) . . . . ? Ni1 N6 C26 C27 176.7(11) . . . . ? N6 C26 C27 C28 -2(2) . . . . ? C26 C27 C28 C29 3(2) . . . . ? C27 C28 C29 C30 -2(2) . . . . ? C28 C29 C30 N6 -2(2) . . . . ? C28 C29 C30 C25 -178.6(13) . . . . ? C26 N6 C30 C29 3.5(19) . . . . ? Ni1 N6 C30 C29 -175.1(10) . . . . ? C26 N6 C30 C25 -179.5(11) . . . . ? Ni1 N6 C30 C25 1.9(14) . . . . ? N5 C25 C30 C29 174.4(13) . . . . ? C24 C25 C30 C29 -9(2) . . . . ? N5 C25 C30 N6 -2.5(18) . . . . ? C24 C25 C30 N6 174.2(13) . . . . ? N9 Ni2 N7 C31 -85(3) . . . . ? N10 Ni2 N7 C31 -144(4) . . . . ? N12 Ni2 N7 C31 90(2) . . . . ? N11 Ni2 N7 C31 11(3) . . . . ? N8 Ni2 N7 C31 -178(3) . . . . ? N9 Ni2 N7 C35 92.2(19) . . . . ? N10 Ni2 N7 C35 32(5) . . . . ? N12 Ni2 N7 C35 -93.5(19) . . . . ? N11 Ni2 N7 C35 -172.6(18) . . . . ? N8 Ni2 N7 C35 -0.9(18) . . . . ? C35 N7 C31 C32 12(5) . . . . ? Ni2 N7 C31 C32 -172(3) . . . . ? N7 C31 C32 C33 -14(5) . . . . ? C31 C32 C33 C34 5(5) . . . . ? C32 C33 C34 C35 4(5) . . . . ? C33 C34 C35 N7 -7(5) . . . . ? C33 C34 C35 C40 172(2) . . . . ? C31 N7 C35 C34 1(4) . . . . ? Ni2 N7 C35 C34 -176(3) . . . . ? C31 N7 C35 C40 -179(2) . . . . ? Ni2 N7 C35 C40 4(3) . . . . ? C40 N8 C36 C37 1(4) . . . . ? Ni2 N8 C36 C37 174(2) . . . . ? N8 C36 C37 C38 5(5) . . . . ? C36 C37 C38 C39 -5(5) . . . . ? C37 C38 C39 C40 -1(4) . . . . ? C36 N8 C40 C35 -179(2) . . . . ? Ni2 N8 C40 C35 6(3) . . . . ? C36 N8 C40 C39 -7(3) . . . . ? Ni2 N8 C40 C39 178.4(16) . . . . ? C34 C35 C40 N8 173(2) . . . . ? N7 C35 C40 N8 -7(3) . . . . ? C34 C35 C40 C39 1(4) . . . . ? N7 C35 C40 C39 -179.5(19) . . . . ? C38 C39 C40 N8 6(3) . . . . ? C38 C39 C40 C35 179(2) . . . . ? N7 Ni2 N9 C45 -167(2) . . . . ? N10 Ni2 N9 C45 3(2) . . . . ? N12 Ni2 N9 C45 71(8) . . . . ? N11 Ni2 N9 C45 96(2) . . . . ? N8 Ni2 N9 C45 -86(2) . . . . ? N7 Ni2 N9 C41 16(2) . . . . ? N10 Ni2 N9 C41 -175(2) . . . . ? N12 Ni2 N9 C41 -107(7) . . . . ? N11 Ni2 N9 C41 -82(2) . . . . ? N8 Ni2 N9 C41 96(2) . . . . ? C45 N9 C41 C42 -3(4) . . . . ? Ni2 N9 C41 C42 174.6(18) . . . . ? N9 C41 C42 C43 12(4) . . . . ? C41 C42 C43 C44 -18(6) . . . . ? C42 C43 C44 C45 12(6) . . . . ? C41 N9 C45 C44 -2(5) . . . . ? Ni2 N9 C45 C44 -180(3) . . . . ? C41 N9 C45 C50 176(3) . . . . ? Ni2 N9 C45 C50 -2(4) . . . . ? C43 C44 C45 N9 -2(6) . . . . ? C43 C44 C45 C50 180(3) . . . . ? N7 Ni2 N10 C46 -115(5) . . . . ? N9 Ni2 N10 C46 -176(2) . . . . ? N12 Ni2 N10 C46 10(2) . . . . ? N11 Ni2 N10 C46 90(2) . . . . ? N8 Ni2 N10 C46 -82(2) . . . . ? N7 Ni2 N10 C50 58(5) . . . . ? N9 Ni2 N10 C50 -3.2(17) . . . . ? N12 Ni2 N10 C50 -176.8(17) . . . . ? N11 Ni2 N10 C50 -97.4(18) . . . . ? N8 Ni2 N10 C50 90.4(17) . . . . ? C50 N10 C46 C47 0(5) . . . . ? Ni2 N10 C46 C47 172(2) . . . . ? N10 C46 C47 C48 -8(5) . . . . ? C46 C47 C48 C49 14(6) . . . . ? C47 C48 C49 C50 -9(6) . . . . ? C48 C49 C50 N10 -1(4) . . . . ? C48 C49 C50 C45 -170(3) . . . . ? C46 N10 C50 C49 5(4) . . . . ? Ni2 N10 C50 C49 -168(2) . . . . ? C46 N10 C50 C45 176(3) . . . . ? Ni2 N10 C50 C45 3(3) . . . . ? N9 C45 C50 C49 168(3) . . . . ? C44 C45 C50 C49 -13(5) . . . . ? N9 C45 C50 N10 -1(4) . . . . ? C44 C45 C50 N10 177(2) . . . . ? N7 Ni2 N11 C51 -73(3) . . . . ? N9 Ni2 N11 C51 20(3) . . . . ? N10 Ni2 N11 C51 102(3) . . . . ? N12 Ni2 N11 C51 -163(3) . . . . ? N8 Ni2 N11 C51 -144(5) . . . . ? N7 Ni2 N11 C55 92(3) . . . . ? N9 Ni2 N11 C55 -175(3) . . . . ? N10 Ni2 N11 C55 -94(3) . . . . ? N12 Ni2 N11 C55 2(3) . . . . ? N8 Ni2 N11 C55 21(8) . . . . ? C55 N11 C51 C52 14(7) . . . . ? Ni2 N11 C51 C52 176(3) . . . . ? N11 C51 C52 C53 -7(7) . . . . ? C51 C52 C53 C54 -3(7) . . . . ? C52 C53 C54 C55 6(6) . . . . ? C51 N11 C55 C60 166(4) . . . . ? Ni2 N11 C55 C60 2(5) . . . . ? C51 N11 C55 C54 -10(6) . . . . ? Ni2 N11 C55 C54 -174(3) . . . . ? C53 C54 C55 N11 0(6) . . . . ? C53 C54 C55 C60 -176(4) . . . . ? C60 N12 C56 C57 7(5) . . . . ? Ni2 N12 C56 C57 175(2) . . . . ? N12 C56 C57 C58 -1(5) . . . . ? C56 C57 C58 C59 -7(6) . . . . ? C57 C58 C59 C60 7(6) . . . . ? C56 N12 C60 C59 -7(5) . . . . ? Ni2 N12 C60 C59 -176(3) . . . . ? C56 N12 C60 C55 177(3) . . . . ? Ni2 N12 C60 C55 8(4) . . . . ? C58 C59 C60 N12 0(6) . . . . ? C58 C59 C60 C55 175(3) . . . . ? N11 C55 C60 N12 -7(5) . . . . ? C54 C55 C60 N12 168(3) . . . . ? N11 C55 C60 C59 177(3) . . . . ? C54 C55 C60 C59 -7(6) . . . . ? C65 N13 C61 C62 -6(3) . . . . ? C65 N13 C61 C61 178(2) . . . 7_656 ? N13 C61 C62 C63 -3(4) . . . . ? C61 C61 C62 C63 173(3) 7_656 . . . ? C61 C62 C63 C64 13(4) . . . . ? C62 C63 C64 C65 -13(5) . . . . ? C61 N13 C65 C64 6(4) . . . . ? C63 C64 C65 N13 4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.035 _refine_diff_density_min -0.760 _refine_diff_density_rms 0.142 # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.000 0.013 0.250 34.4 1.5 2 0.000 -0.014 0.750 34.3 0.5 3 0.500 0.000 0.082 3587.5 151.3 4 0.022 0.117 0.952 20.1 1.9 5 0.978 0.117 0.547 20.2 1.2 6 0.120 0.182 0.730 15.6 1.1 7 0.880 0.182 0.770 15.6 0.8 8 0.000 0.500 0.190 3587.5 149.1 9 0.500 0.225 0.250 36.7 4.2 10 0.096 0.251 0.520 13.4 1.0 11 0.404 0.249 0.020 13.4 2.0 12 0.596 0.249 0.480 13.4 0.9 13 0.904 0.251 0.980 13.4 1.5 14 0.000 0.274 0.750 36.9 4.0 15 0.380 0.317 0.230 15.6 0.8 16 0.620 0.318 0.270 15.6 0.7 17 0.478 0.383 0.452 20.1 1.4 18 0.522 0.383 0.047 20.2 1.2 19 0.500 0.486 0.750 34.3 0.9 20 0.500 0.513 0.250 34.4 1.1 21 0.478 0.617 0.952 20.2 1.6 22 0.522 0.617 0.548 20.2 1.5 23 0.380 0.682 0.730 15.6 0.4 24 0.620 0.682 0.770 15.6 0.5 25 0.000 0.725 0.250 36.7 4.3 26 0.096 0.749 0.020 13.4 1.4 27 0.404 0.751 0.520 13.4 1.4 28 0.596 0.751 0.980 13.4 1.3 29 0.904 0.749 0.480 13.4 0.9 30 0.500 0.774 0.750 36.9 4.6 31 0.120 0.817 0.230 15.6 1.2 32 0.880 0.818 0.270 15.6 1.1 33 0.022 0.883 0.452 20.1 1.6 34 0.978 0.883 0.047 20.1 1.1 _platon_squeeze_details ; ; ########End data_Mb-InS-3 _database_code_depnum_ccdc_archive 'CCDC 809899' #TrackingRef '- Mb-InS-1-3-R4.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C286 H275 In40 N59 Ni7 O11 S74' _chemical_formula_weight 12090.86 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 '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 monoclinic _symmetry_space_group_name_H-M 'C 2 ' _symmetry_space_group_name_Hall 'C 2y ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' _cell_length_a 31.983(2) _cell_length_b 20.9749(14) _cell_length_c 35.380(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.042(2) _cell_angle_gamma 90.00 _cell_volume 23719(3) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 52617 _cell_measurement_theta_min 3.0 _cell_measurement_theta_max 27.5 _exptl_crystal_description Platelet _exptl_crystal_colour pink _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.693 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 11664 _exptl_absorpt_coefficient_mu 2.543 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3629 _exptl_absorpt_correction_T_max 0.7851 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 14.63 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57632 _diffrn_reflns_av_R_equivalents 0.0759 _diffrn_reflns_av_sigmaI/netI 0.1446 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 25.00 _reflns_number_total 36115 _reflns_number_gt 24980 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. five bpy molecules, one ethanolamine molecule and eight water molecules contribution to the scattering factors has been taken into account with PLATON/SQUEEZE. ; _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^)+(0.0010P)^2^+240.0000P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00(12) _refine_ls_number_reflns 36115 _refine_ls_number_parameters 1830 _refine_ls_number_restraints 1030 _refine_ls_R_factor_all 0.1152 _refine_ls_R_factor_gt 0.0832 _refine_ls_wR_factor_ref 0.1436 _refine_ls_wR_factor_gt 0.1285 _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_restrained_S_all 1.058 _refine_ls_shift/su_max 0.020 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group In1 In -0.25498(5) -0.09396(8) 0.15717(4) 0.0555(4) Uani 1 1 d . . . In2 In -0.34660(5) -0.20958(7) 0.16899(4) 0.0486(4) Uani 1 1 d . . . In3 In -0.35739(5) -0.05132(7) 0.10037(4) 0.0501(4) Uani 1 1 d . . . In4 In -0.34461(4) -0.03334(7) 0.21679(4) 0.0448(4) Uani 1 1 d . . . In5 In -0.44573(5) -0.31532(7) 0.17711(4) 0.0464(4) Uani 1 1 d . . . In6 In -0.45765(5) -0.16668(7) 0.11220(4) 0.0492(4) Uani 1 1 d . . . In7 In -0.44515(5) -0.14862(7) 0.22764(4) 0.0432(4) Uani 1 1 d . . . In8 In -0.46588(5) -0.01371(7) 0.05119(4) 0.0476(4) Uani 1 1 d . . . In9 In -0.45514(4) 0.00995(7) 0.16106(4) 0.0423(3) Uani 1 1 d . . . In10 In -0.44297(4) 0.02372(6) 0.26992(4) 0.0399(3) Uani 1 1 d . . . In11 In -0.25316(4) 0.41247(7) 0.35900(4) 0.0487(4) Uani 1 1 d . . . In12 In -0.34419(4) 0.29484(7) 0.34599(4) 0.0466(4) Uani 1 1 d . . . In13 In -0.34516(4) 0.47034(7) 0.29476(4) 0.0452(4) Uani 1 1 d . . . In14 In -0.35441(4) 0.45685(7) 0.41213(4) 0.0437(4) Uani 1 1 d . . . In15 In -0.44155(4) 0.18551(7) 0.33076(4) 0.0407(3) Uani 1 1 d . . . In16 In -0.44455(4) 0.35019(7) 0.27967(4) 0.0420(3) Uani 1 1 d . . . In17 In -0.45245(4) 0.33578(6) 0.39542(4) 0.0411(3) Uani 1 1 d . . . In18 In -0.44425(4) 0.52260(6) 0.23513(4) 0.0423(3) Uani 1 1 d . . . In19 In -0.45558(4) 0.50987(7) 0.34460(4) 0.0409(3) Uani 1 1 d . . . In20 In -0.46256(4) 0.49207(6) 0.45313(4) 0.0403(3) Uani 1 1 d . . . Ni1 Ni -0.62705(8) 0.66237(12) 0.33494(8) 0.0476(7) Uani 1 1 d . . . Ni2 Ni 0.12922(9) 0.65893(14) 0.82602(9) 0.0599(8) Uani 1 1 d D . . Ni3 Ni -0.19899(8) -0.25864(14) 0.38445(8) 0.0511(7) Uani 1 1 d . . . Ni4 Ni 0.5000 -0.10033(17) 0.5000 0.0433(9) Uani 1 2 d S . . S1 S -0.17877(18) -0.0816(4) 0.1482(2) 0.082(2) Uani 1 1 d . . . S2 S -0.27127(18) -0.2074(3) 0.16439(19) 0.0660(17) Uani 1 1 d . . . S3 S -0.28191(19) -0.0446(3) 0.09816(17) 0.0678(18) Uani 1 1 d . . . S4 S -0.26904(15) -0.0363(3) 0.21608(17) 0.0584(16) Uani 1 1 d . . . S5 S -0.36901(17) -0.3173(3) 0.18180(17) 0.0605(16) Uani 1 1 d . . . S6 S -0.37911(17) -0.1643(3) 0.10954(14) 0.0498(14) Uani 1 1 d . . . S7 S -0.36704(16) -0.1472(3) 0.22583(15) 0.0487(13) Uani 1 1 d . . . S8 S -0.38997(18) -0.0088(3) 0.04254(16) 0.0645(17) Uani 1 1 d . . . S9 S -0.37717(16) 0.0116(3) 0.15737(14) 0.0476(13) Uani 1 1 d . . . S10 S -0.36704(17) 0.0357(3) 0.26672(17) 0.0570(15) Uani 1 1 d . . . S11 S -0.4767(2) -0.2773(3) 0.11720(15) 0.0608(17) Uani 1 1 d . . . S12 S -0.47154(16) -0.2561(2) 0.23216(14) 0.0456(13) Uani 1 1 d . . . S13 S -0.4921(2) -0.1225(3) 0.05735(16) 0.0615(17) Uani 1 1 d . . . S14 S -0.47821(16) -0.1025(2) 0.16838(14) 0.0461(13) Uani 1 1 d . . . S15 S -0.46283(17) -0.0872(3) 0.28286(14) 0.0515(14) Uani 1 1 d . . . S16 S -0.5000 0.0453(4) 0.0000 0.072(3) Uani 1 2 d S . . S17 S -0.48315(18) 0.0564(3) 0.10380(15) 0.0562(15) Uani 1 1 d . . . S18 S -0.48011(17) 0.0691(3) 0.21410(14) 0.0507(14) Uani 1 1 d . . . S19 S -0.46809(17) 0.0771(2) 0.32608(15) 0.0463(13) Uani 1 1 d . . . S20 S -0.17655(17) 0.4200(3) 0.3645(2) 0.075(2) Uani 1 1 d . . . S21 S -0.26881(16) 0.2992(2) 0.35220(17) 0.0515(14) Uani 1 1 d . . . S22 S -0.26983(16) 0.4688(3) 0.30000(17) 0.0662(18) Uani 1 1 d . . . S23 S -0.27867(16) 0.4611(3) 0.41722(16) 0.0605(16) Uani 1 1 d . . . S24 S -0.36557(15) 0.1853(3) 0.33818(19) 0.0607(17) Uani 1 1 d . . . S25 S -0.36667(15) 0.3562(3) 0.28716(15) 0.0480(13) Uani 1 1 d . . . S26 S -0.37544(15) 0.3423(2) 0.40311(15) 0.0455(13) Uani 1 1 d . . . S27 S -0.36725(16) 0.5378(2) 0.24309(15) 0.0493(14) Uani 1 1 d . . . S28 S -0.37688(15) 0.5153(2) 0.35253(14) 0.0436(12) Uani 1 1 d . . . S29 S -0.38611(16) 0.5011(3) 0.46650(15) 0.0530(14) Uani 1 1 d . . . S30 S -0.46687(16) 0.2410(2) 0.27336(14) 0.0441(13) Uani 1 1 d . . . S31 S -0.47109(17) 0.2252(2) 0.38987(15) 0.0484(14) Uani 1 1 d . . . S32 S -0.46246(18) 0.4101(3) 0.22376(15) 0.0539(15) Uani 1 1 d . . . S33 S -0.47714(15) 0.3952(2) 0.33738(13) 0.0387(11) Uani 1 1 d . . . S34 S -0.48607(16) 0.3805(2) 0.44845(14) 0.0418(12) Uani 1 1 d . . . S35 S -0.4729(2) 0.5769(3) 0.17928(16) 0.0605(17) Uani 1 1 d . . . S36 S -0.47946(17) 0.5690(3) 0.29004(15) 0.0494(14) Uani 1 1 d . . . S37 S -0.48110(18) 0.5608(2) 0.39895(16) 0.0537(15) Uani 1 1 d . . . S38 S -0.5000 0.5510(4) 0.5000 0.059(2) Uani 1 2 d S . . N4 N -0.5684(4) 0.7074(8) 0.3342(5) 0.051(5) Uani 1 1 d U . . N6 N -0.6075(5) 0.5842(9) 0.3655(6) 0.059(5) Uani 1 1 d U . . N7 N 0.0724(5) 0.6977(8) 0.8287(5) 0.055(4) Uani 1 1 d U . . N8 N 0.1379(6) 0.7446(9) 0.7982(5) 0.066(5) Uani 1 1 d U . . N10 N 0.1916(5) 0.6241(11) 0.8208(6) 0.086(6) Uani 1 1 d DU . . N13 N -0.1653(6) -0.2215(10) 0.4273(5) 0.066(5) Uani 1 1 d U . . N14 N -0.1436(5) -0.2499(8) 0.3598(5) 0.049(5) Uani 1 1 d . . . N16 N -0.2330(5) -0.2889(9) 0.3353(5) 0.061(5) Uani 1 1 d U . . N17 N -0.2509(5) -0.2793(9) 0.4171(5) 0.050(5) Uani 1 1 d . . . N18 N -0.1845(5) -0.3507(8) 0.4023(4) 0.052(5) Uani 1 1 d . . . N19 N 0.5274(5) -0.0906(7) 0.5549(4) 0.054(5) Uani 1 1 d . . . N21 N 0.5340(4) -0.1767(7) 0.4782(3) 0.025(3) Uani 1 1 d . . . N1 N -0.6860(5) 0.6293(9) 0.3263(5) 0.062(5) Uani 1 1 d U . . C1 C -0.7172(6) 0.6415(9) 0.3510(6) 0.049(5) Uani 1 1 d U . . H1 H -0.7102 0.6598 0.3746 0.059 Uiso 1 1 calc R . . C2 C -0.7635(6) 0.6260(11) 0.3409(7) 0.068(7) Uani 1 1 d U . . H2 H -0.7851 0.6314 0.3579 0.082 Uiso 1 1 calc R . . C3 C -0.7696(7) 0.6047(11) 0.3066(8) 0.070(6) Uani 1 1 d U . . H3 H -0.7976 0.5984 0.2984 0.084 Uiso 1 1 calc R . . C4 C -0.7369(8) 0.5892(12) 0.2790(8) 0.081(7) Uani 1 1 d U . . H4 H -0.7426 0.5731 0.2545 0.097 Uiso 1 1 calc R . . C5 C -0.6964(7) 0.6020(11) 0.2942(7) 0.068(7) Uani 1 1 d U . . N2 N -0.6215(6) 0.6176(9) 0.2832(5) 0.065(5) Uani 1 1 d U . . C6 C -0.5874(8) 0.6136(11) 0.2620(7) 0.069(5) Uani 1 1 d U . . H6 H -0.5625 0.6318 0.2718 0.083 Uiso 1 1 calc R . . C7 C -0.5865(9) 0.5856(13) 0.2278(8) 0.089(6) Uani 1 1 d U . . H7 H -0.5617 0.5862 0.2142 0.107 Uiso 1 1 calc R . . C8 C -0.6219(10) 0.5559(15) 0.2125(9) 0.107(8) Uani 1 1 d U . . H8 H -0.6215 0.5327 0.1899 0.129 Uiso 1 1 calc R . . C9 C -0.6587(10) 0.5627(14) 0.2332(9) 0.105(10) Uani 1 1 d U . . H9 H -0.6840 0.5475 0.2223 0.126 Uiso 1 1 calc R . . C10 C -0.6594(8) 0.5915(12) 0.2697(8) 0.073(7) Uani 1 1 d U . . N3 N -0.6431(5) 0.7478(8) 0.3093(5) 0.056(5) Uani 1 1 d U . . C11 C -0.6793(7) 0.7686(11) 0.2944(6) 0.067(6) Uani 1 1 d U . . H11 H -0.7032 0.7432 0.2969 0.080 Uiso 1 1 calc R . . C12 C -0.6834(8) 0.8302(13) 0.2742(7) 0.078(6) Uani 1 1 d U . . H12 H -0.7099 0.8454 0.2660 0.094 Uiso 1 1 calc R . . C13 C -0.6507(8) 0.8621(11) 0.2681(6) 0.066(6) Uani 1 1 d U . . H13 H -0.6533 0.8994 0.2536 0.079 Uiso 1 1 calc R . . C14 C -0.6111(8) 0.8443(13) 0.2820(7) 0.080(8) Uani 1 1 d U . . H14 H -0.5874 0.8695 0.2780 0.096 Uiso 1 1 calc R . . C15 C -0.6084(7) 0.7845(11) 0.3033(6) 0.062(6) Uani 1 1 d U . . C16 C -0.5336(6) 0.6822(10) 0.3521(6) 0.059(6) Uani 1 1 d U . . H16 H -0.5356 0.6441 0.3659 0.071 Uiso 1 1 calc R . . C17 C -0.4957(5) 0.7123(9) 0.3498(6) 0.047(5) Uani 1 1 d U . . H17 H -0.4709 0.6934 0.3593 0.056 Uiso 1 1 calc R . . C18 C -0.4957(6) 0.7741(9) 0.3323(6) 0.053(5) Uani 1 1 d U . . H18 H -0.4709 0.7979 0.3309 0.063 Uiso 1 1 calc R . . C19 C -0.5301(6) 0.7956(9) 0.3186(6) 0.056(5) Uani 1 1 d U . . H19 H -0.5300 0.8371 0.3085 0.067 Uiso 1 1 calc R . . C20 C -0.5679(6) 0.7631(10) 0.3172(6) 0.047(5) Uani 1 1 d U . . N5 N -0.6329(5) 0.6903(9) 0.3898(4) 0.048(4) Uani 1 1 d U . . C21 C -0.6502(7) 0.7494(11) 0.4006(6) 0.061(6) Uani 1 1 d U . . H21 H -0.6646 0.7750 0.3826 0.073 Uiso 1 1 calc R . . C22 C -0.6458(8) 0.7694(13) 0.4381(7) 0.080(6) Uani 1 1 d U . . H22 H -0.6553 0.8098 0.4455 0.096 Uiso 1 1 calc R . . C23 C -0.6269(9) 0.7282(15) 0.4643(9) 0.099(7) Uani 1 1 d U . . H23 H -0.6229 0.7412 0.4896 0.119 Uiso 1 1 calc R . . C24 C -0.6145(9) 0.6712(15) 0.4540(9) 0.098(8) Uani 1 1 d U . . H24 H -0.6035 0.6427 0.4723 0.118 Uiso 1 1 calc R . . C25 C -0.6176(6) 0.6527(11) 0.4162(7) 0.056(6) Uani 1 1 d U . . C26 C -0.5961(7) 0.5258(13) 0.3519(8) 0.076(6) Uani 1 1 d U . . H26 H -0.5958 0.5183 0.3257 0.091 Uiso 1 1 calc R . . C27 C -0.5847(6) 0.4761(12) 0.3783(8) 0.071(7) Uani 1 1 d U . . H27 H -0.5766 0.4360 0.3692 0.085 Uiso 1 1 calc R . . C28 C -0.5852(8) 0.4861(14) 0.4166(8) 0.086(8) Uani 1 1 d U . . H28 H -0.5806 0.4519 0.4334 0.104 Uiso 1 1 calc R . . C29 C -0.5919(8) 0.5409(13) 0.4291(8) 0.081(8) Uani 1 1 d U . . H29 H -0.5885 0.5481 0.4552 0.097 Uiso 1 1 calc R . . C30 C -0.6048(6) 0.5942(12) 0.4046(7) 0.064(7) Uani 1 1 d U . . C31 C 0.0379(8) 0.6797(13) 0.8423(7) 0.076(6) Uani 1 1 d U . . H31 H 0.0391 0.6376 0.8513 0.092 Uiso 1 1 calc R . . C32 C 0.0013(6) 0.7058(12) 0.8468(7) 0.074(6) Uani 1 1 d U . . H32 H -0.0201 0.6855 0.8598 0.088 Uiso 1 1 calc R . . C33 C -0.0037(7) 0.7712(12) 0.8296(7) 0.073(6) Uani 1 1 d U . . H33 H -0.0287 0.7948 0.8287 0.088 Uiso 1 1 calc R . . C34 C 0.0322(8) 0.7908(12) 0.8160(7) 0.076(7) Uani 1 1 d U . . H34 H 0.0322 0.8337 0.8082 0.091 Uiso 1 1 calc R . . C35 C 0.0697(7) 0.7593(10) 0.8112(7) 0.060(6) Uani 1 1 d U . . C36 C 0.1763(6) 0.7627(10) 0.7832(6) 0.060(6) Uani 1 1 d D . . H36 H 0.2001 0.7363 0.7845 0.072 Uiso 1 1 calc R . . C37 C 0.1763(10) 0.8238(11) 0.7658(7) 0.087(9) Uani 1 1 d DU . . H37 H 0.2027 0.8411 0.7609 0.105 Uiso 1 1 calc R . . C38 C 0.1440(9) 0.8586(14) 0.7560(7) 0.096(10) Uani 1 1 d D . . H38 H 0.1448 0.8916 0.7381 0.115 Uiso 1 1 calc R . . C39 C 0.1079(8) 0.8416(11) 0.7752(6) 0.079(8) Uani 1 1 d D . . H39 H 0.0853 0.8701 0.7760 0.095 Uiso 1 1 calc R . . C40 C 0.1056(7) 0.7822(11) 0.7931(6) 0.056(5) Uani 1 1 d U . . N9 N 0.1183(6) 0.6091(9) 0.7763(6) 0.073(5) Uani 1 1 d U . . C41 C 0.0831(8) 0.6061(12) 0.7510(8) 0.076(6) Uani 1 1 d U . . H41 H 0.0575 0.6228 0.7588 0.091 Uiso 1 1 calc R . . C42 C 0.0847(9) 0.5819(15) 0.7187(7) 0.093(8) Uani 1 1 d U . . H42 H 0.0603 0.5837 0.7031 0.112 Uiso 1 1 calc R . . C43 C 0.1169(10) 0.5549(15) 0.7049(9) 0.105(8) Uani 1 1 d U . . H43 H 0.1156 0.5386 0.6801 0.125 Uiso 1 1 calc R . . C44 C 0.1535(9) 0.5500(13) 0.7270(8) 0.088(8) Uani 1 1 d U . . H44 H 0.1765 0.5270 0.7183 0.105 Uiso 1 1 calc R . . C45 C 0.1555(8) 0.5785(12) 0.7607(8) 0.077(6) Uani 1 1 d U . . C46 C 0.2223(10) 0.6287(15) 0.8452(9) 0.108(8) Uani 1 1 d U . . H46 H 0.2202 0.6481 0.8690 0.129 Uiso 1 1 calc R . . C47 C 0.2599(11) 0.6011(16) 0.8324(10) 0.114(8) Uani 1 1 d U . . H47 H 0.2855 0.6134 0.8441 0.137 Uiso 1 1 calc R . . C48 C 0.2602(10) 0.5643(17) 0.8082(10) 0.115(9) Uani 1 1 d U . . H48 H 0.2854 0.5412 0.8071 0.138 Uiso 1 1 calc R . . C49 C 0.2285(9) 0.5465(13) 0.7784(8) 0.093(9) Uani 1 1 d U . . H49 H 0.2305 0.5181 0.7579 0.112 Uiso 1 1 calc R . . C50 C 0.1946(8) 0.5842(14) 0.7894(8) 0.086(7) Uani 1 1 d U . . N11 N 0.1147(5) 0.5847(9) 0.8608(6) 0.065(5) Uani 1 1 d U . . C51 C 0.0998(7) 0.5278(13) 0.8518(8) 0.084(7) Uani 1 1 d U . . H51 H 0.0994 0.5171 0.8260 0.101 Uiso 1 1 calc R . . C52 C 0.0836(7) 0.4789(12) 0.8776(11) 0.091(10) Uani 1 1 d . . . H52 H 0.0737 0.4390 0.8693 0.109 Uiso 1 1 calc R . . C53 C 0.0846(9) 0.4975(18) 0.9149(10) 0.108(12) Uani 1 1 d . . . H53 H 0.0735 0.4698 0.9329 0.130 Uiso 1 1 calc R . . C54 C 0.1020(10) 0.5587(19) 0.9278(9) 0.113(11) Uani 1 1 d U . . H54 H 0.1025 0.5719 0.9532 0.136 Uiso 1 1 calc R . . C55 C 0.1170(7) 0.5938(12) 0.8999(8) 0.068(7) Uani 1 1 d U . . N12 N 0.1428(7) 0.6921(13) 0.8768(7) 0.103(7) Uani 1 1 d DU . . C56 C 0.1617(8) 0.7446(17) 0.8840(11) 0.155(11) Uani 1 1 d DU . . H56 H 0.1681 0.7667 0.8618 0.186 Uiso 1 1 calc R . . C57 C 0.1761(11) 0.780(2) 0.9188(10) 0.181(10) Uani 1 1 d DU . . H57 H 0.1889 0.8197 0.9227 0.217 Uiso 1 1 calc R . . C58 C 0.1627(12) 0.7284(18) 0.9454(12) 0.183(10) Uani 1 1 d DU . . H58 H 0.1759 0.7355 0.9693 0.220 Uiso 1 1 calc R . . C59 C 0.1359(12) 0.6698(19) 0.9478(10) 0.163(9) Uani 1 1 d DU . . H59 H 0.1255 0.6469 0.9683 0.196 Uiso 1 1 calc R . . C60 C 0.1317(10) 0.6610(17) 0.9056(9) 0.125(8) Uani 1 1 d DU . . C61 C -0.1779(7) -0.2102(13) 0.4626(7) 0.078(7) Uani 1 1 d U . . H61 H -0.2051 -0.2233 0.4680 0.094 Uiso 1 1 calc R . . C62 C -0.1542(6) -0.1804(11) 0.4929(7) 0.070(6) Uani 1 1 d DU . . H62 H -0.1648 -0.1729 0.5170 0.084 Uiso 1 1 calc R . . C63 C -0.1139(6) -0.1638(10) 0.4827(6) 0.065(7) Uani 1 1 d DU . . H63 H -0.0962 -0.1472 0.5021 0.078 Uiso 1 1 calc R . . C64 C -0.0974(7) -0.1689(10) 0.4481(6) 0.061(6) Uani 1 1 d DU . . H64 H -0.0713 -0.1519 0.4419 0.073 Uiso 1 1 calc R . . C65 C -0.1259(7) -0.2052(11) 0.4203(6) 0.061(6) Uani 1 1 d DU . . C66 C -0.1345(8) -0.2609(10) 0.3252(7) 0.062(7) Uani 1 1 d . . . H66 H -0.1559 -0.2752 0.3083 0.074 Uiso 1 1 calc R . . C67 C -0.0933(9) -0.2526(12) 0.3110(8) 0.080(8) Uani 1 1 d . . . H67 H -0.0863 -0.2658 0.2867 0.095 Uiso 1 1 calc R . . C68 C -0.0655(7) -0.2247(11) 0.3349(8) 0.067(6) Uani 1 1 d U . . H68 H -0.0382 -0.2180 0.3267 0.080 Uiso 1 1 calc R . . C69 C -0.0738(6) -0.2066(11) 0.3683(7) 0.062(6) Uani 1 1 d U . . H69 H -0.0536 -0.1858 0.3838 0.075 Uiso 1 1 calc R . . C70 C -0.1116(7) -0.2179(10) 0.3802(6) 0.061(6) Uani 1 1 d DU . . N15 N -0.2210(7) -0.1738(9) 0.3634(6) 0.076(6) Uani 1 1 d U . . C71 C -0.2109(8) -0.1119(12) 0.3771(8) 0.082(6) Uani 1 1 d U . . H71 H -0.1958 -0.1098 0.4003 0.098 Uiso 1 1 calc R . . C72 C -0.2205(9) -0.0565(14) 0.3608(8) 0.097(7) Uani 1 1 d U . . H72 H -0.2134 -0.0160 0.3704 0.117 Uiso 1 1 calc R . . C73 C -0.2448(10) -0.0694(16) 0.3237(9) 0.111(7) Uani 1 1 d U . . H73 H -0.2513 -0.0328 0.3094 0.133 Uiso 1 1 calc R . . C74 C -0.2584(10) -0.1236(14) 0.3084(9) 0.104(8) Uani 1 1 d U . . H74 H -0.2759 -0.1271 0.2865 0.124 Uiso 1 1 calc R . . C75 C -0.2428(7) -0.1738(10) 0.3294(7) 0.064(7) Uani 1 1 d DU . . C76 C -0.2392(7) -0.3452(11) 0.3233(6) 0.060(6) Uani 1 1 d U . . H76 H -0.2268 -0.3788 0.3373 0.072 Uiso 1 1 calc R . . C77 C -0.2637(8) -0.3611(15) 0.2901(8) 0.090(9) Uani 1 1 d . . . H77 H -0.2702 -0.4038 0.2841 0.108 Uiso 1 1 calc R . . C78 C -0.2774(7) -0.3121(16) 0.2672(7) 0.081(8) Uani 1 1 d . . . H78 H -0.2927 -0.3214 0.2447 0.097 Uiso 1 1 calc R . . C79 C -0.2686(7) -0.2454(12) 0.2771(7) 0.069(7) Uani 1 1 d U . . H79 H -0.2747 -0.2109 0.2609 0.083 Uiso 1 1 calc R . . C80 C -0.2495(9) -0.2385(11) 0.3141(8) 0.083(8) Uani 1 1 d DU . . C81 C -0.2803(6) -0.2419(12) 0.4211(6) 0.060(6) Uani 1 1 d U . . H81 H -0.2772 -0.1992 0.4134 0.072 Uiso 1 1 calc R . . C82 C -0.3195(8) -0.2619(13) 0.4372(7) 0.077(7) Uani 1 1 d U . . H82 H -0.3419 -0.2334 0.4398 0.092 Uiso 1 1 calc R . . C83 C -0.3222(7) -0.3249(10) 0.4485(6) 0.063(6) Uani 1 1 d DU . . H83 H -0.3459 -0.3411 0.4602 0.076 Uiso 1 1 calc R . . C84 C -0.2854(7) -0.3651(12) 0.4411(7) 0.074(6) Uani 1 1 d DU . . H84 H -0.2874 -0.4091 0.4457 0.089 Uiso 1 1 calc R . . C85 C -0.2506(6) -0.3435(11) 0.4288(6) 0.049(5) Uani 1 1 d U . . C86 C -0.1492(7) -0.3794(11) 0.4006(7) 0.066(7) Uani 1 1 d U . . H86 H -0.1280 -0.3613 0.3863 0.080 Uiso 1 1 calc R . . C87 C -0.1412(8) -0.4390(9) 0.4201(6) 0.056(6) Uani 1 1 d U . . H87 H -0.1165 -0.4616 0.4159 0.067 Uiso 1 1 calc R . . C88 C -0.1674(6) -0.4613(10) 0.4431(7) 0.055(6) Uani 1 1 d U . . H88 H -0.1607 -0.4977 0.4576 0.065 Uiso 1 1 calc R . . C89 C -0.2036(8) -0.4333(10) 0.4464(6) 0.068(7) Uani 1 1 d U . . H89 H -0.2233 -0.4520 0.4620 0.081 Uiso 1 1 calc R . . C90 C -0.2138(7) -0.3779(10) 0.4279(5) 0.049(6) Uani 1 1 d . . . C91 C 0.5600(7) -0.1233(12) 0.5701(7) 0.071(7) Uani 1 1 d U . . H91 H 0.5744 -0.1504 0.5540 0.086 Uiso 1 1 calc R . . C92 C 0.5734(7) -0.1206(9) 0.6058(6) 0.051(6) Uani 1 1 d . . . H92 H 0.5940 -0.1480 0.6161 0.061 Uiso 1 1 calc R . . C93 C 0.5553(7) -0.0760(12) 0.6258(6) 0.069(7) Uani 1 1 d U . . H93 H 0.5649 -0.0703 0.6510 0.082 Uiso 1 1 calc R . . C94 C 0.5262(7) -0.0407(12) 0.6134(6) 0.069(7) Uani 1 1 d U . . H94 H 0.5158 -0.0084 0.6290 0.083 Uiso 1 1 calc R . . C95 C 0.5096(5) -0.0484(9) 0.5780(5) 0.040(5) Uani 1 1 d U . . N20 N 0.5360(5) -0.0340(8) 0.4767(4) 0.051(4) Uani 1 1 d DU . . C96 C 0.5727(7) -0.0065(13) 0.4952(7) 0.078(6) Uani 1 1 d U . . H96 H 0.5823 -0.0222 0.5189 0.093 Uiso 1 1 calc R . . C97 C 0.5946(8) 0.0452(13) 0.4776(6) 0.082(7) Uani 1 1 d DU . . H97 H 0.6177 0.0658 0.4894 0.099 Uiso 1 1 calc R . . C98 C 0.5780(8) 0.0629(13) 0.4399(6) 0.083(7) Uani 1 1 d DU . . H98 H 0.5912 0.0967 0.4275 0.099 Uiso 1 1 calc R . . C99 C 0.5464(7) 0.0356(11) 0.4221(6) 0.073(6) Uani 1 1 d U . . H99 H 0.5402 0.0453 0.3966 0.088 Uiso 1 1 calc R . . C100 C 0.5226(7) -0.0065(12) 0.4403(6) 0.074(7) Uani 1 1 d DU . . C101 C 0.5616(6) -0.1728(11) 0.4508(6) 0.061(6) Uani 1 1 d U . . H101 H 0.5731 -0.1331 0.4445 0.074 Uiso 1 1 calc R . . C102 C 0.5741(7) -0.2307(10) 0.4306(6) 0.061(6) Uani 1 1 d U . . H102 H 0.5943 -0.2286 0.4120 0.073 Uiso 1 1 calc R . . C103 C 0.5562(8) -0.2869(10) 0.4391(7) 0.070(6) Uani 1 1 d U . . H103 H 0.5631 -0.3231 0.4250 0.084 Uiso 1 1 calc R . . C104 C 0.5280(7) -0.2939(10) 0.4678(6) 0.063(5) Uani 1 1 d U . . H104 H 0.5182 -0.3340 0.4753 0.075 Uiso 1 1 calc R . . C105 C 0.5155(6) -0.2393(9) 0.4844(5) 0.058(5) Uani 1 1 d DU . . O1 O 0.6105(5) -0.3273(9) 0.3638(4) 0.073(5) Uani 1 1 d U . . H1A H 0.5892 -0.3357 0.3506 0.110 Uiso 1 1 calc R . . C116 C 0.6433(7) -0.3122(13) 0.3403(6) 0.071(7) Uani 1 1 d . . . H11A H 0.6583 -0.3506 0.3329 0.086 Uiso 1 1 calc R . . H11B H 0.6630 -0.2827 0.3529 0.086 Uiso 1 1 calc R . . C117 C 0.6203(6) -0.2792(11) 0.3042(6) 0.067(7) Uani 1 1 d U . . H11C H 0.6006 -0.2469 0.3126 0.080 Uiso 1 1 calc R . . H11D H 0.6411 -0.2580 0.2888 0.080 Uiso 1 1 calc R . . N24 N 0.5989(5) -0.3258(7) 0.2824(4) 0.048(4) Uani 1 1 d U . . H24A H 0.5995 -0.3655 0.2895 0.058 Uiso 1 1 calc R . . H24B H 0.5849 -0.3148 0.2619 0.058 Uiso 1 1 calc R . . N22 N -0.2490(7) -0.5449(12) 0.5457(7) 0.115(7) Uani 1 1 d DU . . C106 C -0.2913(10) -0.5158(16) 0.5319(9) 0.124(9) Uani 1 1 d DU . . H106 H -0.3142 -0.5418 0.5250 0.149 Uiso 1 1 calc R . . C107 C -0.2938(11) -0.4521(13) 0.5303(9) 0.121(8) Uani 1 1 d DU . . H107 H -0.3154 -0.4344 0.5149 0.146 Uiso 1 1 calc R . . C108 C -0.2677(9) -0.4114(16) 0.5492(8) 0.113(8) Uani 1 1 d DU . . H108 H -0.2750 -0.3680 0.5506 0.136 Uiso 1 1 calc R . . C109 C -0.2320(9) -0.4313(13) 0.5657(8) 0.104(8) Uani 1 1 d DU . . H109 H -0.2137 -0.4019 0.5777 0.125 Uiso 1 1 calc R . . C110 C -0.2222(9) -0.4939(14) 0.5653(8) 0.108(7) Uani 1 1 d DU . . N23 N -0.1792(8) -0.5876(12) 0.5868(7) 0.125(7) Uani 1 1 d DU . . C111 C -0.1461(10) -0.6041(17) 0.6132(9) 0.137(10) Uani 1 1 d DU . . H111 H -0.1407 -0.6480 0.6157 0.165 Uiso 1 1 calc R . . C112 C -0.1206(11) -0.5644(15) 0.6356(9) 0.132(8) Uani 1 1 d DU . . H112 H -0.0982 -0.5804 0.6508 0.159 Uiso 1 1 calc R . . C113 C -0.1301(9) -0.4998(15) 0.6344(8) 0.121(8) Uani 1 1 d DU . . H113 H -0.1127 -0.4694 0.6464 0.145 Uiso 1 1 calc R . . C114 C -0.1668(9) -0.4821(16) 0.6144(8) 0.130(8) Uani 1 1 d DU . . H114 H -0.1769 -0.4407 0.6185 0.157 Uiso 1 1 calc R . . C115 C -0.1899(9) -0.5211(15) 0.5886(8) 0.112(6) Uani 1 1 d DU . . 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 In1 0.0464(9) 0.0608(10) 0.0592(11) 0.0007(9) 0.0002(7) 0.0008(8) In2 0.0510(9) 0.0406(8) 0.0538(10) 0.0053(7) -0.0050(7) 0.0026(7) In3 0.0571(9) 0.0536(10) 0.0397(9) 0.0047(7) 0.0008(7) 0.0053(8) In4 0.0459(8) 0.0484(9) 0.0399(9) -0.0013(7) -0.0044(6) -0.0046(7) In5 0.0594(9) 0.0370(8) 0.0421(9) 0.0026(7) -0.0068(7) -0.0020(8) In6 0.0657(10) 0.0415(9) 0.0395(9) 0.0017(7) -0.0103(7) 0.0018(8) In7 0.0559(9) 0.0382(8) 0.0352(8) 0.0033(7) -0.0045(7) -0.0057(7) In8 0.0636(9) 0.0505(9) 0.0280(8) 0.0000(7) -0.0061(7) 0.0043(8) In9 0.0467(8) 0.0446(9) 0.0352(8) 0.0023(6) -0.0025(6) 0.0023(7) In10 0.0525(9) 0.0384(8) 0.0285(8) 0.0003(6) -0.0020(6) -0.0076(7) In11 0.0385(8) 0.0445(9) 0.0627(10) 0.0025(8) -0.0055(7) -0.0007(7) In12 0.0416(8) 0.0348(8) 0.0627(10) 0.0017(7) -0.0070(7) 0.0009(7) In13 0.0434(8) 0.0406(8) 0.0511(9) 0.0067(7) -0.0034(7) 0.0003(7) In14 0.0396(8) 0.0426(9) 0.0482(9) -0.0013(7) -0.0068(6) 0.0004(7) In15 0.0431(8) 0.0323(7) 0.0463(9) 0.0011(7) -0.0037(6) -0.0012(7) In16 0.0493(9) 0.0367(8) 0.0396(9) 0.0030(7) -0.0033(6) 0.0002(7) In17 0.0473(8) 0.0331(8) 0.0427(9) 0.0000(6) -0.0024(6) -0.0030(7) In18 0.0523(9) 0.0362(8) 0.0380(8) 0.0038(6) -0.0030(6) -0.0007(7) In19 0.0453(8) 0.0383(8) 0.0385(8) 0.0001(6) -0.0040(6) 0.0018(7) In20 0.0489(8) 0.0368(8) 0.0350(8) -0.0013(6) -0.0024(6) 0.0007(7) Ni1 0.0341(14) 0.0446(16) 0.0637(19) -0.0046(13) -0.0044(12) 0.0046(13) Ni2 0.0510(17) 0.0531(18) 0.075(2) 0.0065(16) -0.0058(15) -0.0030(15) Ni3 0.0511(16) 0.0565(18) 0.0458(17) -0.0054(14) 0.0004(13) -0.0030(15) Ni4 0.052(2) 0.041(2) 0.037(2) 0.000 -0.0036(16) 0.000 S1 0.046(3) 0.093(5) 0.107(6) 0.022(4) 0.005(3) -0.008(4) S2 0.051(3) 0.058(4) 0.089(5) 0.005(3) -0.010(3) 0.007(3) S3 0.066(4) 0.085(5) 0.053(4) 0.025(3) 0.010(3) -0.001(4) S4 0.033(3) 0.068(4) 0.073(4) -0.011(3) -0.009(3) -0.014(3) S5 0.056(3) 0.040(3) 0.085(5) -0.003(3) -0.007(3) 0.009(3) S6 0.063(3) 0.051(3) 0.035(3) 0.002(2) 0.001(2) 0.007(3) S7 0.054(3) 0.047(3) 0.045(3) -0.005(3) 0.004(2) -0.014(3) S8 0.069(4) 0.084(5) 0.041(3) 0.014(3) 0.001(3) -0.006(4) S9 0.056(3) 0.054(3) 0.033(3) 0.001(2) 0.001(2) -0.010(3) S10 0.045(3) 0.061(4) 0.064(4) -0.017(3) -0.003(3) -0.019(3) S11 0.095(5) 0.047(3) 0.038(3) -0.001(3) -0.024(3) -0.007(3) S12 0.053(3) 0.045(3) 0.039(3) 0.008(2) 0.003(2) -0.002(3) S13 0.082(4) 0.057(4) 0.044(4) -0.002(3) -0.021(3) 0.005(3) S14 0.053(3) 0.046(3) 0.038(3) 0.006(2) -0.014(2) -0.001(3) S15 0.071(4) 0.047(3) 0.037(3) -0.006(3) 0.005(3) -0.012(3) S16 0.131(8) 0.037(4) 0.044(5) 0.000 -0.050(5) 0.000 S17 0.060(4) 0.066(4) 0.041(3) 0.006(3) -0.009(3) 0.002(3) S18 0.054(3) 0.064(4) 0.034(3) -0.004(3) -0.003(2) 0.006(3) S19 0.060(3) 0.033(3) 0.046(3) 0.001(2) -0.002(3) -0.009(3) S20 0.035(3) 0.078(5) 0.110(6) -0.003(4) -0.016(3) -0.003(3) S21 0.037(3) 0.036(3) 0.081(4) -0.004(3) -0.003(3) 0.000(2) S22 0.039(3) 0.087(5) 0.072(4) 0.022(4) 0.002(3) -0.004(3) S23 0.043(3) 0.073(4) 0.064(4) -0.019(3) -0.012(3) 0.000(3) S24 0.033(3) 0.028(3) 0.121(5) -0.002(3) -0.007(3) -0.004(3) S25 0.040(3) 0.043(3) 0.061(4) 0.001(3) -0.003(2) -0.007(3) S26 0.043(3) 0.039(3) 0.053(3) 0.011(2) -0.009(2) -0.009(3) S27 0.045(3) 0.045(3) 0.058(4) 0.018(3) -0.007(3) -0.005(3) S28 0.043(3) 0.038(3) 0.049(3) -0.003(2) -0.002(2) -0.002(2) S29 0.055(3) 0.059(4) 0.044(3) -0.017(3) -0.008(2) -0.003(3) S30 0.053(3) 0.033(3) 0.046(3) 0.003(2) -0.008(2) -0.014(3) S31 0.069(4) 0.034(3) 0.043(3) 0.008(2) 0.009(3) -0.011(3) S32 0.071(4) 0.040(3) 0.049(3) 0.005(3) -0.017(3) -0.016(3) S33 0.049(3) 0.032(3) 0.035(3) 0.008(2) -0.004(2) 0.000(2) S34 0.052(3) 0.037(3) 0.037(3) 0.003(2) 0.007(2) -0.006(2) S35 0.090(5) 0.041(3) 0.048(4) 0.005(3) -0.027(3) -0.012(3) S36 0.052(3) 0.046(3) 0.051(4) 0.011(3) -0.002(3) 0.007(3) S37 0.069(4) 0.037(3) 0.054(4) 0.004(3) -0.012(3) 0.009(3) S38 0.081(6) 0.035(4) 0.061(6) 0.000 0.009(4) 0.000 N4 0.019(7) 0.061(11) 0.070(11) 0.008(9) -0.020(7) 0.013(8) N6 0.048(9) 0.054(9) 0.074(11) 0.006(8) 0.004(8) 0.002(8) N7 0.050(9) 0.048(9) 0.066(10) 0.007(8) -0.007(8) 0.015(8) N8 0.071(12) 0.059(12) 0.068(12) 0.008(10) 0.019(10) -0.010(9) N10 0.075(11) 0.099(12) 0.082(12) -0.002(10) -0.005(10) 0.016(10) N13 0.072(11) 0.096(13) 0.031(9) -0.001(9) -0.007(8) -0.016(10) N14 0.052(10) 0.052(11) 0.042(11) -0.027(9) -0.016(8) 0.000(9) N16 0.051(10) 0.062(11) 0.067(11) 0.022(9) -0.029(8) 0.002(9) N17 0.030(9) 0.067(13) 0.051(11) 0.000(9) -0.016(8) -0.010(9) N18 0.053(11) 0.072(13) 0.030(10) -0.025(9) 0.000(8) 0.023(10) N19 0.083(13) 0.033(9) 0.046(11) 0.017(8) -0.006(9) 0.017(10) N21 0.027(7) 0.043(9) 0.006(7) -0.002(6) 0.004(5) 0.002(7) N1 0.046(10) 0.080(12) 0.059(11) -0.015(9) -0.012(8) -0.028(9) C1 0.046(11) 0.055(11) 0.047(11) -0.026(9) -0.004(9) 0.001(9) C2 0.034(10) 0.083(14) 0.088(15) -0.013(12) 0.006(10) -0.009(11) C3 0.053(11) 0.061(11) 0.097(13) -0.018(11) 0.008(10) -0.012(10) C4 0.079(12) 0.077(12) 0.087(13) -0.008(11) 0.006(10) -0.026(11) C5 0.062(12) 0.066(13) 0.079(14) -0.013(11) 0.032(11) -0.032(11) N2 0.065(10) 0.072(10) 0.057(10) -0.034(8) -0.013(8) -0.004(9) C6 0.067(10) 0.073(10) 0.067(10) -0.016(9) 0.010(9) -0.004(9) C7 0.080(11) 0.102(12) 0.086(11) -0.018(10) 0.000(10) 0.004(10) C8 0.105(13) 0.110(14) 0.107(14) -0.019(12) 0.002(12) -0.004(12) C9 0.095(16) 0.114(17) 0.105(17) -0.027(14) -0.022(14) 0.006(14) C10 0.071(13) 0.065(13) 0.081(15) -0.011(12) -0.012(12) -0.004(12) N3 0.043(9) 0.050(10) 0.075(12) 0.006(9) 0.014(8) 0.019(9) C11 0.063(11) 0.077(12) 0.061(11) -0.005(9) 0.010(10) 0.018(10) C12 0.074(11) 0.086(11) 0.073(11) -0.004(9) -0.006(10) 0.029(10) C13 0.079(12) 0.056(11) 0.061(11) 0.024(9) -0.009(10) 0.024(10) C14 0.088(14) 0.079(14) 0.073(14) -0.008(12) 0.001(12) -0.004(13) C15 0.072(13) 0.046(11) 0.065(13) -0.005(10) -0.020(11) 0.012(11) C16 0.060(12) 0.033(10) 0.085(14) -0.004(10) 0.006(10) -0.005(10) C17 0.021(9) 0.045(11) 0.075(13) -0.001(9) 0.002(8) 0.007(8) C18 0.048(11) 0.036(10) 0.076(14) 0.019(10) 0.022(10) -0.022(9) C19 0.046(11) 0.028(10) 0.093(15) 0.012(10) 0.014(10) 0.007(9) C20 0.044(10) 0.043(11) 0.054(12) -0.013(9) -0.022(9) 0.004(9) N5 0.038(8) 0.071(11) 0.036(9) 0.009(9) 0.001(7) -0.031(9) C21 0.063(11) 0.060(11) 0.060(11) -0.009(9) -0.006(9) -0.015(10) C22 0.080(11) 0.089(11) 0.070(10) -0.004(9) 0.007(10) 0.006(10) C23 0.103(12) 0.105(12) 0.090(12) 0.003(10) 0.006(10) 0.001(11) C24 0.103(13) 0.098(13) 0.095(13) -0.014(12) 0.012(12) -0.013(12) C25 0.029(10) 0.056(12) 0.082(14) -0.004(11) 0.002(10) -0.030(10) C26 0.055(11) 0.084(12) 0.089(13) -0.006(11) -0.009(10) -0.006(10) C27 0.041(11) 0.061(13) 0.111(16) 0.004(12) 0.009(11) -0.006(11) C28 0.097(15) 0.088(15) 0.073(15) 0.043(13) 0.004(12) -0.013(13) C29 0.078(14) 0.082(15) 0.083(15) 0.015(13) -0.006(12) -0.003(13) C30 0.041(11) 0.065(13) 0.084(14) -0.007(12) -0.030(10) -0.010(10) C31 0.078(11) 0.072(12) 0.078(12) 0.007(10) -0.011(10) 0.006(11) C32 0.033(10) 0.083(14) 0.103(16) -0.005(12) -0.020(11) 0.007(12) C33 0.041(10) 0.082(12) 0.096(13) 0.005(11) -0.009(10) 0.007(11) C34 0.087(14) 0.050(12) 0.090(15) 0.006(11) -0.018(12) -0.020(12) C35 0.062(12) 0.040(11) 0.076(14) -0.013(10) -0.021(11) 0.017(10) C36 0.039(12) 0.086(18) 0.057(15) 0.004(13) 0.010(10) -0.026(12) C37 0.108(16) 0.076(15) 0.079(15) 0.028(12) 0.008(13) -0.027(13) C38 0.13(3) 0.10(2) 0.060(19) 0.020(17) 0.029(18) 0.01(2) C39 0.15(3) 0.046(14) 0.045(15) -0.003(12) 0.048(16) 0.022(16) C40 0.068(13) 0.047(12) 0.055(12) 0.000(10) 0.009(11) 0.004(10) N9 0.078(10) 0.065(9) 0.075(10) -0.005(8) 0.008(8) 0.004(9) C41 0.065(11) 0.074(12) 0.088(13) -0.010(11) -0.003(10) 0.004(11) C42 0.095(17) 0.138(19) 0.049(14) 0.000(14) 0.031(13) -0.004(15) C43 0.115(15) 0.123(16) 0.076(13) 0.002(12) 0.018(12) 0.004(13) C44 0.088(15) 0.092(15) 0.086(15) -0.028(13) 0.035(13) 0.003(13) C45 0.082(12) 0.064(11) 0.086(13) -0.001(11) 0.007(11) -0.004(10) C46 0.089(13) 0.117(14) 0.117(14) -0.022(12) -0.011(12) 0.007(12) C47 0.095(12) 0.126(14) 0.122(14) -0.007(11) -0.001(11) 0.005(11) C48 0.096(13) 0.137(15) 0.112(15) -0.002(12) 0.011(13) 0.003(13) C49 0.103(16) 0.095(16) 0.084(15) -0.024(13) 0.030(13) 0.027(13) C50 0.073(12) 0.092(13) 0.092(13) 0.010(10) 0.004(11) 0.013(11) N11 0.035(8) 0.068(10) 0.091(11) 0.005(9) -0.005(8) -0.009(8) C51 0.061(11) 0.081(12) 0.111(13) -0.004(12) -0.008(11) 0.004(11) C52 0.045(14) 0.039(15) 0.19(3) 0.03(2) -0.004(18) 0.003(12) C53 0.10(2) 0.13(3) 0.10(3) 0.07(2) 0.03(2) 0.01(2) C54 0.102(17) 0.144(19) 0.095(17) 0.019(16) 0.015(14) 0.008(16) C55 0.062(13) 0.058(13) 0.084(15) 0.006(12) 0.015(12) 0.014(11) N12 0.100(12) 0.118(13) 0.090(12) 0.011(11) 0.005(11) 0.019(11) C56 0.169(17) 0.164(17) 0.132(16) -0.002(13) 0.005(14) -0.029(14) C57 0.200(15) 0.185(15) 0.157(15) -0.006(12) -0.004(12) -0.032(13) C58 0.206(15) 0.183(14) 0.158(14) -0.006(12) -0.019(12) -0.036(12) C59 0.185(14) 0.166(14) 0.137(13) -0.005(12) -0.015(12) -0.026(12) C60 0.130(13) 0.132(13) 0.110(12) 0.004(11) -0.012(12) -0.010(12) C61 0.052(12) 0.100(16) 0.083(15) -0.034(13) 0.005(11) 0.003(12) C62 0.064(11) 0.078(13) 0.067(12) -0.024(10) -0.003(9) -0.008(10) C63 0.072(13) 0.054(12) 0.069(13) -0.031(11) -0.024(11) 0.002(11) C64 0.056(11) 0.064(13) 0.062(13) -0.006(11) -0.007(10) -0.021(11) C65 0.050(11) 0.080(13) 0.054(12) 0.026(11) 0.002(10) -0.004(11) C66 0.077(17) 0.045(13) 0.060(16) -0.013(12) -0.028(13) 0.035(13) C67 0.09(2) 0.074(19) 0.072(19) -0.008(15) -0.015(16) 0.015(17) C68 0.041(11) 0.067(14) 0.093(15) 0.005(12) 0.005(12) -0.003(11) C69 0.037(9) 0.067(11) 0.084(13) -0.005(11) 0.017(10) 0.023(9) C70 0.070(13) 0.041(11) 0.070(13) 0.021(10) -0.003(11) 0.008(10) N15 0.112(14) 0.048(10) 0.070(13) -0.024(9) 0.025(11) 0.021(10) C71 0.110(14) 0.064(11) 0.073(13) -0.008(10) 0.011(11) 0.009(12) C72 0.113(12) 0.085(11) 0.095(12) 0.002(10) 0.013(10) 0.013(11) C73 0.133(13) 0.099(12) 0.100(12) 0.016(11) 0.003(11) 0.006(11) C74 0.134(15) 0.081(13) 0.096(14) 0.021(11) -0.002(12) 0.013(12) C75 0.072(13) 0.058(12) 0.062(13) -0.016(11) -0.005(11) 0.023(11) C76 0.063(12) 0.048(12) 0.068(13) -0.025(10) -0.014(10) 0.004(10) C77 0.08(2) 0.10(2) 0.09(2) -0.030(18) -0.028(16) -0.004(18) C78 0.042(13) 0.14(3) 0.065(18) -0.008(19) 0.021(12) -0.012(17) C79 0.075(13) 0.063(13) 0.069(14) 0.016(11) -0.002(11) 0.028(12) C80 0.098(15) 0.068(14) 0.081(15) 0.011(12) -0.002(13) -0.025(13) C81 0.043(11) 0.070(13) 0.067(13) -0.002(11) -0.002(10) 0.003(11) C82 0.063(13) 0.087(15) 0.082(15) -0.001(12) 0.012(11) -0.017(12) C83 0.067(12) 0.052(13) 0.071(14) 0.004(11) 0.005(11) 0.007(10) C84 0.064(11) 0.070(12) 0.088(13) -0.001(11) 0.004(10) 0.002(10) C85 0.039(9) 0.058(11) 0.051(10) -0.003(9) -0.003(8) -0.014(9) C86 0.053(12) 0.069(13) 0.078(14) -0.004(11) 0.000(11) -0.023(11) C87 0.077(13) 0.032(10) 0.057(12) -0.009(9) -0.031(10) 0.020(10) C88 0.046(11) 0.044(11) 0.074(13) 0.000(10) 0.008(10) 0.010(10) C89 0.083(14) 0.050(12) 0.067(13) 0.016(11) -0.028(11) 0.002(11) C90 0.083(16) 0.054(14) 0.011(10) -0.008(9) 0.001(10) 0.011(12) C91 0.059(12) 0.075(14) 0.079(14) 0.023(12) -0.001(11) 0.014(11) C92 0.065(14) 0.036(12) 0.050(14) -0.012(10) -0.027(11) 0.014(11) C93 0.069(13) 0.086(14) 0.049(12) -0.015(11) -0.018(10) 0.013(12) C94 0.085(14) 0.079(14) 0.042(12) 0.001(11) -0.005(10) 0.018(12) C95 0.035(9) 0.045(11) 0.039(10) -0.012(9) -0.001(8) 0.009(9) N20 0.057(9) 0.056(10) 0.038(9) -0.009(8) -0.014(7) -0.014(9) C96 0.075(12) 0.100(13) 0.058(11) -0.004(10) -0.016(10) -0.017(11) C97 0.082(12) 0.096(13) 0.068(12) 0.003(11) -0.003(10) -0.017(11) C98 0.081(12) 0.101(13) 0.066(12) 0.021(11) -0.011(10) -0.034(11) C99 0.086(12) 0.077(12) 0.054(11) 0.026(10) -0.022(9) -0.045(10) C100 0.067(12) 0.095(15) 0.060(13) -0.010(12) -0.022(10) -0.029(12) C101 0.051(11) 0.074(13) 0.059(13) -0.002(11) 0.003(10) 0.012(11) C102 0.057(12) 0.056(12) 0.071(13) -0.016(10) 0.011(10) 0.030(10) C103 0.093(15) 0.032(11) 0.084(16) -0.008(11) 0.006(11) 0.006(11) C104 0.083(13) 0.030(9) 0.074(13) -0.025(9) 0.001(9) 0.009(9) C105 0.076(13) 0.033(10) 0.063(13) 0.002(9) 0.004(10) -0.008(10) O1 0.066(9) 0.093(11) 0.062(10) -0.010(9) 0.011(8) -0.010(9) C116 0.051(14) 0.10(2) 0.063(17) -0.007(15) -0.002(12) 0.002(15) C117 0.044(11) 0.091(15) 0.064(13) 0.003(11) -0.019(10) 0.016(11) N24 0.067(10) 0.039(9) 0.037(9) -0.009(7) -0.017(8) -0.003(8) N22 0.101(12) 0.118(13) 0.125(13) -0.017(11) -0.021(11) -0.006(11) C106 0.144(15) 0.118(14) 0.107(14) 0.005(13) -0.033(12) -0.002(14) C107 0.143(13) 0.115(13) 0.104(13) 0.004(12) -0.028(11) 0.008(12) C108 0.132(16) 0.117(15) 0.089(14) 0.010(13) -0.024(12) -0.001(13) C109 0.124(15) 0.103(14) 0.084(14) -0.002(12) -0.014(12) 0.010(13) C110 0.097(12) 0.119(12) 0.108(12) -0.005(11) -0.013(10) -0.006(11) N23 0.134(13) 0.118(12) 0.119(13) -0.012(12) -0.036(11) 0.000(12) C111 0.14(2) 0.15(2) 0.12(2) -0.032(18) -0.017(17) 0.040(19) C112 0.126(18) 0.155(19) 0.114(17) -0.039(16) -0.014(14) 0.019(17) C113 0.112(16) 0.141(17) 0.109(15) -0.060(15) -0.031(12) 0.011(16) C114 0.136(15) 0.136(16) 0.117(15) -0.041(14) -0.027(12) 0.008(14) C115 0.112(11) 0.116(11) 0.107(11) -0.016(10) -0.017(9) 0.003(10) _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 In1 S2 2.451(6) . ? In1 S3 2.459(6) . ? In1 S4 2.465(6) . ? In1 S1 2.483(6) . ? In2 S5 2.419(6) . ? In2 S2 2.421(6) . ? In2 S6 2.500(5) . ? In2 S7 2.506(5) . ? In3 S3 2.422(6) . ? In3 S8 2.432(6) . ? In3 S6 2.494(6) . ? In3 S9 2.511(5) . ? In4 S10 2.413(6) . ? In4 S4 2.419(5) . ? In4 S9 2.498(5) . ? In4 S7 2.517(5) . ? In5 S35 2.424(6) 1_545 ? In5 S11 2.442(5) . ? In5 S5 2.454(6) . ? In5 S12 2.476(5) . ? In6 S13 2.385(5) . ? In6 S11 2.406(6) . ? In6 S14 2.508(6) . ? In6 S6 2.518(6) . ? In7 S12 2.415(5) . ? In7 S15 2.424(5) . ? In7 S7 2.501(5) . ? In7 S14 2.508(5) . ? In8 S16 2.421(4) . ? In8 S13 2.444(6) . ? In8 S17 2.450(6) . ? In8 S8 2.460(6) . ? In9 S17 2.393(5) . ? In9 S18 2.409(5) . ? In9 S14 2.487(5) . ? In9 S9 2.502(5) . ? In10 S19 2.441(5) . ? In10 S10 2.448(6) . ? In10 S18 2.459(5) . ? In10 S15 2.460(6) . ? In11 S21 2.438(5) . ? In11 S22 2.441(6) . ? In11 S20 2.456(6) . ? In11 S23 2.463(6) . ? In12 S24 2.411(5) . ? In12 S21 2.415(5) . ? In12 S26 2.493(6) . ? In12 S25 2.529(6) . ? In13 S27 2.398(5) . ? In13 S22 2.410(5) . ? In13 S28 2.499(5) . ? In13 S25 2.503(5) . ? In14 S29 2.394(5) . ? In14 S23 2.424(5) . ? In14 S26 2.513(5) . ? In14 S28 2.521(5) . ? In15 S19 2.432(5) . ? In15 S24 2.435(5) . ? In15 S30 2.454(5) . ? In15 S31 2.470(5) . ? In16 S32 2.395(5) . ? In16 S30 2.406(5) . ? In16 S25 2.499(5) . ? In16 S33 2.510(5) . ? In17 S34 2.388(5) . ? In17 S31 2.402(5) . ? In17 S26 2.472(5) . ? In17 S33 2.506(5) . ? In18 S35 2.431(5) . ? In18 S32 2.461(5) . ? In18 S36 2.479(6) . ? In18 S27 2.489(5) . ? In19 S37 2.370(6) . ? In19 S36 2.396(5) . ? In19 S33 2.512(5) . ? In19 S28 2.525(5) . ? In20 S38 2.419(4) . ? In20 S37 2.453(5) . ? In20 S34 2.462(5) . ? In20 S29 2.481(5) . ? Ni1 N1 2.021(16) . ? Ni1 N5 2.042(16) . ? Ni1 N6 2.051(18) . ? Ni1 N3 2.065(17) . ? Ni1 N2 2.072(17) . ? Ni1 N4 2.102(15) . ? Ni2 N12 1.96(3) . ? Ni2 N7 1.996(16) . ? Ni2 N11 2.05(2) . ? Ni2 N9 2.06(2) . ? Ni2 N8 2.073(18) . ? Ni2 N10 2.137(15) . ? Ni3 N13 1.987(17) . ? Ni3 N14 2.010(17) . ? Ni3 N15 2.044(19) . ? Ni3 N18 2.079(18) . ? Ni3 N17 2.102(17) . ? Ni3 N16 2.116(17) . ? Ni4 N20 2.002(16) 2_656 ? Ni4 N20 2.002(16) . ? Ni4 N21 2.097(13) 2_656 ? Ni4 N21 2.097(13) . ? Ni4 N19 2.112(16) . ? Ni4 N19 2.112(16) 2_656 ? S16 In8 2.421(4) 2_455 ? S35 In5 2.424(6) 1_565 ? S38 In20 2.419(4) 2_456 ? N4 C20 1.31(2) . ? N4 C16 1.37(2) . ? N6 C26 1.37(3) . ? N6 C30 1.40(3) . ? N7 C31 1.28(3) . ? N7 C35 1.43(3) . ? N8 C40 1.31(3) . ? N8 C36 1.41(2) . ? N10 C46 1.29(3) . ? N10 C50 1.40(3) . ? N13 C65 1.34(2) . ? N13 C61 1.35(3) . ? N14 C66 1.29(3) . ? N14 C70 1.40(2) . ? N16 C76 1.27(2) . ? N16 C80 1.39(3) . ? N17 C81 1.24(2) . ? N17 C85 1.41(2) . ? N18 C86 1.28(3) . ? N18 C90 1.44(2) . ? N19 C91 1.34(2) . ? N19 C95 1.35(2) . ? N21 C101 1.34(2) . ? N21 C105 1.46(2) . ? N1 C5 1.31(3) . ? N1 C1 1.37(2) . ? C1 C2 1.55(3) . ? C1 H1 0.9400 . ? C2 C3 1.30(3) . ? C2 H2 0.9400 . ? C3 C4 1.49(3) . ? C3 H3 0.9400 . ? C4 C5 1.41(3) . ? C4 H4 0.9400 . ? C5 C10 1.51(3) . ? N2 C6 1.35(3) . ? N2 C10 1.40(3) . ? C6 C7 1.35(3) . ? C6 H6 0.9400 . ? C7 C8 1.38(3) . ? C7 H7 0.9400 . ? C8 C9 1.41(4) . ? C8 H8 0.9400 . ? C9 C10 1.43(3) . ? C9 H9 0.9400 . ? N3 C11 1.33(2) . ? N3 C15 1.37(3) . ? C11 C12 1.48(3) . ? C11 H11 0.9400 . ? C12 C13 1.27(3) . ? C12 H12 0.9400 . ? C13 C14 1.39(3) . ? C13 H13 0.9400 . ? C14 C15 1.47(3) . ? C14 H14 0.9400 . ? C15 C20 1.44(3) . ? C16 C17 1.37(2) . ? C16 H16 0.9400 . ? C17 C18 1.44(3) . ? C17 H17 0.9400 . ? C18 C19 1.27(3) . ? C18 H18 0.9400 . ? C19 C20 1.39(3) . ? C19 H19 0.9400 . ? N5 C25 1.30(3) . ? N5 C21 1.42(3) . ? C21 C22 1.39(3) . ? C21 H21 0.9400 . ? C22 C23 1.39(3) . ? C22 H22 0.9400 . ? C23 C24 1.31(4) . ? C23 H23 0.9400 . ? C24 C25 1.40(3) . ? C24 H24 0.9400 . ? C25 C30 1.36(3) . ? C26 C27 1.44(3) . ? C26 H26 0.9400 . ? C27 C28 1.37(3) . ? C27 H27 0.9400 . ? C28 C29 1.25(3) . ? C28 H28 0.9400 . ? C29 C30 1.46(3) . ? C29 H29 0.9400 . ? C31 C32 1.31(3) . ? C31 H31 0.9400 . ? C32 C33 1.51(3) . ? C32 H32 0.9400 . ? C33 C34 1.33(3) . ? C33 H33 0.9400 . ? C34 C35 1.38(3) . ? C34 H34 0.9400 . ? C35 C40 1.42(3) . ? C36 C37 1.422(17) . ? C36 H36 0.9400 . ? C37 C38 1.30(3) . ? C37 H37 0.9400 . ? C38 C39 1.405(17) . ? C38 H38 0.9400 . ? C39 C40 1.40(3) . ? C39 H39 0.9400 . ? N9 C41 1.42(3) . ? N9 C45 1.48(3) . ? C41 C42 1.26(3) . ? C41 H41 0.9400 . ? C42 C43 1.29(3) . ? C42 H42 0.9400 . ? C43 C44 1.39(4) . ? C43 H43 0.9400 . ? C44 C45 1.33(3) . ? C44 H44 0.9400 . ? C45 C50 1.59(4) . ? C46 C47 1.42(4) . ? C46 H46 0.9400 . ? C47 C48 1.15(4) . ? C47 H47 0.9400 . ? C48 C49 1.49(4) . ? C48 H48 0.9400 . ? C49 C50 1.41(3) . ? C49 H49 0.9400 . ? N11 C51 1.32(3) . ? N11 C55 1.40(3) . ? C51 C52 1.48(3) . ? C51 H51 0.9400 . ? C52 C53 1.38(4) . ? C52 H52 0.9400 . ? C53 C54 1.47(4) . ? C53 H53 0.9400 . ? C54 C55 1.34(4) . ? C54 H54 0.9400 . ? C55 C60 1.50(4) . ? N12 C60 1.27(3) . ? N12 C56 1.28(3) . ? C56 C57 1.50(3) . ? C56 H56 0.9400 . ? C57 C58 1.51(2) . ? C57 H57 0.9400 . ? C58 C59 1.50(2) . ? C58 H58 0.9400 . ? C59 C60 1.51(2) . ? C59 H59 0.9400 . ? C61 C62 1.43(3) . ? C61 H61 0.9400 . ? C62 C63 1.395(17) . ? C62 H62 0.9400 . ? C63 C64 1.356(16) . ? C63 H63 0.9400 . ? C64 C65 1.52(3) . ? C64 H64 0.9400 . ? C65 C70 1.529(17) . ? C66 C67 1.44(3) . ? C66 H66 0.9400 . ? C67 C68 1.34(3) . ? C67 H67 0.9400 . ? C68 C69 1.28(3) . ? C68 H68 0.9400 . ? C69 C70 1.32(3) . ? C69 H69 0.9400 . ? N15 C75 1.37(3) . ? N15 C71 1.42(3) . ? C71 C72 1.33(3) . ? C71 H71 0.9400 . ? C72 C73 1.52(4) . ? C72 H72 0.9400 . ? C73 C74 1.33(4) . ? C73 H73 0.9400 . ? C74 C75 1.37(3) . ? C74 H74 0.9400 . ? C75 C80 1.475(17) . ? C76 C77 1.43(3) . ? C76 H76 0.9400 . ? C77 C78 1.37(3) . ? C77 H77 0.9400 . ? C78 C79 1.47(3) . ? C78 H78 0.9400 . ? C79 C80 1.43(3) . ? C79 H79 0.9400 . ? C81 C82 1.46(3) . ? C81 H81 0.9400 . ? C82 C83 1.38(3) . ? C82 H82 0.9400 . ? C83 C84 1.480(17) . ? C83 H83 0.9400 . ? C84 C85 1.29(3) . ? C84 H84 0.9400 . ? C85 C90 1.38(3) . ? C86 C87 1.45(3) . ? C86 H86 0.9400 . ? C87 C88 1.27(3) . ? C87 H87 0.9400 . ? C88 C89 1.31(3) . ? C88 H88 0.9400 . ? C89 C90 1.37(3) . ? C89 H89 0.9400 . ? C91 C92 1.32(3) . ? C91 H91 0.9400 . ? C92 C93 1.32(3) . ? C92 H92 0.9400 . ? C93 C94 1.26(3) . ? C93 H93 0.9400 . ? C94 C95 1.35(2) . ? C94 H94 0.9400 . ? C95 C100 1.48(3) 2_656 ? N20 C96 1.44(2) . ? N20 C100 1.463(16) . ? C96 C97 1.44(3) . ? C96 H96 0.9400 . ? C97 C98 1.467(17) . ? C97 H97 0.9400 . ? C98 C99 1.30(3) . ? C98 H98 0.9400 . ? C99 C100 1.34(3) . ? C99 H99 0.9400 . ? C100 C95 1.48(3) 2_656 ? C101 C102 1.47(3) . ? C101 H101 0.9400 . ? C102 C103 1.35(3) . ? C102 H102 0.9400 . ? C103 C104 1.39(3) . ? C103 H103 0.9400 . ? C104 C105 1.35(2) . ? C104 H104 0.9400 . ? C105 C105 1.510(18) 2_656 ? O1 C116 1.40(2) . ? O1 H1A 0.8300 . ? C116 C117 1.61(3) . ? C116 H11A 0.9800 . ? C116 H11B 0.9800 . ? C117 N24 1.41(2) . ? C117 H11C 0.9800 . ? C117 H11D 0.9800 . ? N24 H24A 0.8700 . ? N24 H24B 0.8700 . ? N22 C110 1.52(3) . ? N22 C106 1.55(3) . ? C106 C107 1.34(2) . ? C106 H106 0.9400 . ? C107 C108 1.35(2) . ? C107 H107 0.9400 . ? C108 C109 1.334(19) . ? C108 H108 0.9400 . ? C109 C110 1.35(2) . ? C109 H109 0.9400 . ? C110 C115 1.417(19) . ? N23 C111 1.43(3) . ? N23 C115 1.44(3) . ? C111 C112 1.394(19) . ? C111 H111 0.9400 . ? C112 C113 1.389(19) . ? C112 H112 0.9400 . ? C113 C114 1.397(18) . ? C113 H113 0.9400 . ? C114 C115 1.415(18) . ? C114 H114 0.9400 . ? 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 S2 In1 S3 115.3(2) . . ? S2 In1 S4 110.0(2) . . ? S3 In1 S4 116.3(2) . . ? S2 In1 S1 109.2(2) . . ? S3 In1 S1 99.4(2) . . ? S4 In1 S1 105.4(2) . . ? S5 In2 S2 109.4(2) . . ? S5 In2 S6 113.3(2) . . ? S2 In2 S6 108.7(2) . . ? S5 In2 S7 104.5(2) . . ? S2 In2 S7 109.4(2) . . ? S6 In2 S7 111.35(18) . . ? S3 In3 S8 110.4(2) . . ? S3 In3 S6 110.0(2) . . ? S8 In3 S6 110.2(2) . . ? S3 In3 S9 106.0(2) . . ? S8 In3 S9 111.7(2) . . ? S6 In3 S9 108.42(17) . . ? S10 In4 S4 110.25(19) . . ? S10 In4 S9 105.3(2) . . ? S4 In4 S9 112.80(19) . . ? S10 In4 S7 112.52(19) . . ? S4 In4 S7 105.5(2) . . ? S9 In4 S7 110.69(18) . . ? S35 In5 S11 101.39(19) 1_545 . ? S35 In5 S5 109.9(2) 1_545 . ? S11 In5 S5 116.0(2) . . ? S35 In5 S12 108.2(2) 1_545 . ? S11 In5 S12 112.48(19) . . ? S5 In5 S12 108.42(19) . . ? S13 In6 S11 108.9(2) . . ? S13 In6 S14 108.05(19) . . ? S11 In6 S14 112.6(2) . . ? S13 In6 S6 113.3(2) . . ? S11 In6 S6 106.1(2) . . ? S14 In6 S6 108.00(17) . . ? S12 In7 S15 110.52(18) . . ? S12 In7 S7 111.38(18) . . ? S15 In7 S7 106.03(18) . . ? S12 In7 S14 106.12(17) . . ? S15 In7 S14 111.44(19) . . ? S7 In7 S14 111.45(18) . . ? S16 In8 S13 113.4(2) . . ? S16 In8 S17 98.84(18) . . ? S13 In8 S17 113.9(2) . . ? S16 In8 S8 107.82(15) . . ? S13 In8 S8 113.2(2) . . ? S17 In8 S8 108.6(2) . . ? S17 In9 S18 109.0(2) . . ? S17 In9 S14 111.76(18) . . ? S18 In9 S14 107.40(19) . . ? S17 In9 S9 107.09(19) . . ? S18 In9 S9 113.07(18) . . ? S14 In9 S9 108.59(18) . . ? S19 In10 S10 110.26(18) . . ? S19 In10 S18 108.24(18) . . ? S10 In10 S18 112.0(2) . . ? S19 In10 S15 100.80(17) . . ? S10 In10 S15 111.7(2) . . ? S18 In10 S15 113.25(19) . . ? S21 In11 S22 110.4(2) . . ? S21 In11 S20 105.7(2) . . ? S22 In11 S20 102.9(2) . . ? S21 In11 S23 114.4(2) . . ? S22 In11 S23 116.5(2) . . ? S20 In11 S23 105.5(2) . . ? S24 In12 S21 108.95(18) . . ? S24 In12 S26 110.7(2) . . ? S21 In12 S26 109.81(18) . . ? S24 In12 S25 108.6(2) . . ? S21 In12 S25 108.01(19) . . ? S26 In12 S25 110.71(17) . . ? S27 In13 S22 109.47(19) . . ? S27 In13 S28 106.49(19) . . ? S22 In13 S28 112.1(2) . . ? S27 In13 S25 114.21(18) . . ? S22 In13 S25 105.4(2) . . ? S28 In13 S25 109.30(18) . . ? S29 In14 S23 112.13(19) . . ? S29 In14 S26 110.73(19) . . ? S23 In14 S26 107.86(19) . . ? S29 In14 S28 111.56(18) . . ? S23 In14 S28 107.37(19) . . ? S26 In14 S28 106.95(16) . . ? S19 In15 S24 110.50(19) . . ? S19 In15 S30 106.47(17) . . ? S24 In15 S30 112.9(2) . . ? S19 In15 S31 103.26(18) . . ? S24 In15 S31 108.7(2) . . ? S30 In15 S31 114.59(18) . . ? S32 In16 S30 111.14(18) . . ? S32 In16 S25 105.63(19) . . ? S30 In16 S25 110.43(18) . . ? S32 In16 S33 112.37(18) . . ? S30 In16 S33 107.66(17) . . ? S25 In16 S33 109.63(17) . . ? S34 In17 S31 109.04(18) . . ? S34 In17 S26 111.51(18) . . ? S31 In17 S26 107.80(19) . . ? S34 In17 S33 108.11(17) . . ? S31 In17 S33 110.11(17) . . ? S26 In17 S33 110.27(17) . . ? S35 In18 S32 103.68(18) . . ? S35 In18 S36 106.5(2) . . ? S32 In18 S36 113.15(19) . . ? S35 In18 S27 112.0(2) . . ? S32 In18 S27 111.63(19) . . ? S36 In18 S27 109.65(19) . . ? S37 In19 S36 108.16(19) . . ? S37 In19 S33 114.36(18) . . ? S36 In19 S33 109.57(17) . . ? S37 In19 S28 105.09(19) . . ? S36 In19 S28 110.74(18) . . ? S33 In19 S28 108.85(16) . . ? S38 In20 S37 97.12(18) . . ? S38 In20 S34 111.96(19) . . ? S37 In20 S34 116.17(18) . . ? S38 In20 S29 109.80(14) . . ? S37 In20 S29 108.3(2) . . ? S34 In20 S29 112.47(18) . . ? N1 Ni1 N5 97.2(7) . . ? N1 Ni1 N6 94.1(7) . . ? N5 Ni1 N6 76.4(8) . . ? N1 Ni1 N3 90.9(8) . . ? N5 Ni1 N3 98.0(7) . . ? N6 Ni1 N3 172.9(8) . . ? N1 Ni1 N2 79.6(8) . . ? N5 Ni1 N2 169.7(8) . . ? N6 Ni1 N2 94.0(8) . . ? N3 Ni1 N2 91.9(7) . . ? N1 Ni1 N4 168.7(7) . . ? N5 Ni1 N4 89.7(6) . . ? N6 Ni1 N4 96.3(7) . . ? N3 Ni1 N4 79.2(7) . . ? N2 Ni1 N4 95.1(7) . . ? N12 Ni2 N7 89.1(8) . . ? N12 Ni2 N11 76.6(10) . . ? N7 Ni2 N11 93.1(7) . . ? N12 Ni2 N9 170.1(9) . . ? N7 Ni2 N9 96.9(8) . . ? N11 Ni2 N9 95.3(8) . . ? N12 Ni2 N8 95.7(10) . . ? N7 Ni2 N8 78.9(7) . . ? N11 Ni2 N8 169.1(8) . . ? N9 Ni2 N8 93.2(8) . . ? N12 Ni2 N10 91.3(9) . . ? N7 Ni2 N10 175.5(8) . . ? N11 Ni2 N10 91.4(8) . . ? N9 Ni2 N10 83.3(9) . . ? N8 Ni2 N10 96.5(8) . . ? N13 Ni3 N14 80.4(7) . . ? N13 Ni3 N15 96.2(8) . . ? N14 Ni3 N15 93.4(7) . . ? N13 Ni3 N18 91.3(7) . . ? N14 Ni3 N18 91.6(7) . . ? N15 Ni3 N18 171.6(8) . . ? N13 Ni3 N17 94.6(7) . . ? N14 Ni3 N17 169.4(7) . . ? N15 Ni3 N17 96.3(8) . . ? N18 Ni3 N17 79.2(7) . . ? N13 Ni3 N16 173.5(8) . . ? N14 Ni3 N16 96.0(7) . . ? N15 Ni3 N16 78.6(8) . . ? N18 Ni3 N16 94.2(6) . . ? N17 Ni3 N16 89.8(7) . . ? N20 Ni4 N20 92.0(10) 2_656 . ? N20 Ni4 N21 93.7(6) 2_656 2_656 ? N20 Ni4 N21 174.2(6) . 2_656 ? N20 Ni4 N21 174.2(6) 2_656 . ? N20 Ni4 N21 93.7(6) . . ? N21 Ni4 N21 80.5(7) 2_656 . ? N20 Ni4 N19 77.3(6) 2_656 . ? N20 Ni4 N19 94.9(6) . . ? N21 Ni4 N19 86.6(5) 2_656 . ? N21 Ni4 N19 102.0(6) . . ? N20 Ni4 N19 94.9(6) 2_656 2_656 ? N20 Ni4 N19 77.3(6) . 2_656 ? N21 Ni4 N19 102.0(6) 2_656 2_656 ? N21 Ni4 N19 86.6(5) . 2_656 ? N19 Ni4 N19 168.9(9) . 2_656 ? In2 S2 In1 104.0(2) . . ? In3 S3 In1 105.5(2) . . ? In4 S4 In1 103.52(19) . . ? In2 S5 In5 105.9(2) . . ? In3 S6 In2 111.2(2) . . ? In3 S6 In6 107.9(2) . . ? In2 S6 In6 110.3(2) . . ? In7 S7 In2 107.68(19) . . ? In7 S7 In4 107.7(2) . . ? In2 S7 In4 108.1(2) . . ? In3 S8 In8 106.0(2) . . ? In4 S9 In9 109.70(19) . . ? In4 S9 In3 111.6(2) . . ? In9 S9 In3 108.33(19) . . ? In4 S10 In10 107.1(2) . . ? In6 S11 In5 106.4(2) . . ? In7 S12 In5 106.80(19) . . ? In6 S13 In8 106.6(2) . . ? In9 S14 In6 109.8(2) . . ? In9 S14 In7 109.57(19) . . ? In6 S14 In7 109.9(2) . . ? In7 S15 In10 106.5(2) . . ? In8 S16 In8 118.5(3) 2_455 . ? In9 S17 In8 108.1(2) . . ? In9 S18 In10 105.2(2) . . ? In15 S19 In10 111.1(2) . . ? In12 S21 In11 104.27(19) . . ? In13 S22 In11 105.0(2) . . ? In14 S23 In11 106.4(2) . . ? In12 S24 In15 106.8(2) . . ? In16 S25 In13 109.2(2) . . ? In16 S25 In12 108.3(2) . . ? In13 S25 In12 109.2(2) . . ? In17 S26 In12 108.38(19) . . ? In17 S26 In14 109.1(2) . . ? In12 S26 In14 111.80(19) . . ? In13 S27 In18 105.92(19) . . ? In13 S28 In14 112.89(19) . . ? In13 S28 In19 108.93(18) . . ? In14 S28 In19 108.94(19) . . ? In14 S29 In20 105.05(19) . . ? In16 S30 In15 106.66(19) . . ? In17 S31 In15 107.04(19) . . ? In16 S32 In18 108.6(2) . . ? In17 S33 In16 110.58(18) . . ? In17 S33 In19 108.40(18) . . ? In16 S33 In19 108.83(18) . . ? In17 S34 In20 106.33(19) . . ? In5 S35 In18 109.7(2) 1_565 . ? In19 S36 In18 106.7(2) . . ? In19 S37 In20 106.8(2) . . ? In20 S38 In20 118.6(3) . 2_456 ? C20 N4 C16 122.2(18) . . ? C20 N4 Ni1 115.5(12) . . ? C16 N4 Ni1 122.2(14) . . ? C26 N6 C30 118(2) . . ? C26 N6 Ni1 127.5(17) . . ? C30 N6 Ni1 114.0(15) . . ? C31 N7 C35 113(2) . . ? C31 N7 Ni2 134.3(17) . . ? C35 N7 Ni2 112.8(15) . . ? C40 N8 C36 119(2) . . ? C40 N8 Ni2 117.9(15) . . ? C36 N8 Ni2 123.1(15) . . ? C46 N10 C50 120(2) . . ? C46 N10 Ni2 128(2) . . ? C50 N10 Ni2 111.4(16) . . ? C65 N13 C61 116.2(19) . . ? C65 N13 Ni3 116.7(15) . . ? C61 N13 Ni3 127.1(16) . . ? C66 N14 C70 113.0(19) . . ? C66 N14 Ni3 128.9(15) . . ? C70 N14 Ni3 117.2(13) . . ? C76 N16 C80 118(2) . . ? C76 N16 Ni3 128.6(15) . . ? C80 N16 Ni3 112.9(15) . . ? C81 N17 C85 125(2) . . ? C81 N17 Ni3 123.3(16) . . ? C85 N17 Ni3 111.2(14) . . ? C86 N18 C90 115.9(19) . . ? C86 N18 Ni3 127.4(17) . . ? C90 N18 Ni3 114.5(12) . . ? C91 N19 C95 115.5(19) . . ? C91 N19 Ni4 127.5(16) . . ? C95 N19 Ni4 116.9(13) . . ? C101 N21 C105 116.4(15) . . ? C101 N21 Ni4 125.8(14) . . ? C105 N21 Ni4 114.4(9) . . ? C5 N1 C1 117.8(18) . . ? C5 N1 Ni1 119.4(16) . . ? C1 N1 Ni1 122.3(14) . . ? N1 C1 C2 121.8(18) . . ? N1 C1 H1 119.1 . . ? C2 C1 H1 119.1 . . ? C3 C2 C1 113(2) . . ? C3 C2 H2 123.2 . . ? C1 C2 H2 123.3 . . ? C2 C3 C4 127(2) . . ? C2 C3 H3 116.6 . . ? C4 C3 H3 116.6 . . ? C5 C4 C3 111(2) . . ? C5 C4 H4 124.3 . . ? C3 C4 H4 124.3 . . ? N1 C5 C4 128(2) . . ? N1 C5 C10 112(2) . . ? C4 C5 C10 119(2) . . ? C6 N2 C10 120(2) . . ? C6 N2 Ni1 128.1(16) . . ? C10 N2 Ni1 112.2(16) . . ? C7 C6 N2 125(2) . . ? C7 C6 H6 117.6 . . ? N2 C6 H6 117.6 . . ? C6 C7 C8 120(3) . . ? C6 C7 H7 119.9 . . ? C8 C7 H7 119.9 . . ? C7 C8 C9 116(3) . . ? C7 C8 H8 122.0 . . ? C9 C8 H8 122.0 . . ? C8 C9 C10 123(3) . . ? C8 C9 H9 118.3 . . ? C10 C9 H9 118.3 . . ? N2 C10 C9 116(2) . . ? N2 C10 C5 116(2) . . ? C9 C10 C5 128(2) . . ? C11 N3 C15 117(2) . . ? C11 N3 Ni1 131.1(17) . . ? C15 N3 Ni1 111.4(13) . . ? N3 C11 C12 123(2) . . ? N3 C11 H11 118.7 . . ? C12 C11 H11 118.7 . . ? C13 C12 C11 119(2) . . ? C13 C12 H12 120.6 . . ? C11 C12 H12 120.5 . . ? C12 C13 C14 123(2) . . ? C12 C13 H13 118.5 . . ? C14 C13 H13 118.5 . . ? C13 C14 C15 117(2) . . ? C13 C14 H14 121.7 . . ? C15 C14 H14 121.7 . . ? N3 C15 C20 120(2) . . ? N3 C15 C14 122(2) . . ? C20 C15 C14 119(2) . . ? N4 C16 C17 120(2) . . ? N4 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C16 C17 C18 117.1(18) . . ? C16 C17 H17 121.4 . . ? C18 C17 H17 121.4 . . ? C19 C18 C17 118.0(18) . . ? C19 C18 H18 121.0 . . ? C17 C18 H18 121.0 . . ? C18 C19 C20 126(2) . . ? C18 C19 H19 117.2 . . ? C20 C19 H19 117.2 . . ? N4 C20 C19 116.5(18) . . ? N4 C20 C15 114.0(19) . . ? C19 C20 C15 129(2) . . ? C25 N5 C21 118.5(19) . . ? C25 N5 Ni1 117.5(17) . . ? C21 N5 Ni1 123.9(14) . . ? C22 C21 N5 120(2) . . ? C22 C21 H21 120.2 . . ? N5 C21 H21 120.2 . . ? C23 C22 C21 118(3) . . ? C23 C22 H22 120.8 . . ? C21 C22 H22 120.8 . . ? C24 C23 C22 121(3) . . ? C24 C23 H23 119.7 . . ? C22 C23 H23 119.7 . . ? C23 C24 C25 120(3) . . ? C23 C24 H24 119.8 . . ? C25 C24 H24 119.8 . . ? N5 C25 C30 116(2) . . ? N5 C25 C24 122(2) . . ? C30 C25 C24 122(3) . . ? N6 C26 C27 119(2) . . ? N6 C26 H26 120.5 . . ? C27 C26 H26 120.5 . . ? C28 C27 C26 121(3) . . ? C28 C27 H27 119.4 . . ? C26 C27 H27 119.4 . . ? C29 C28 C27 120(3) . . ? C29 C28 H28 120.1 . . ? C27 C28 H28 120.1 . . ? C28 C29 C30 123(3) . . ? C28 C29 H29 118.7 . . ? C30 C29 H29 118.7 . . ? C25 C30 N6 115(2) . . ? C25 C30 C29 126(3) . . ? N6 C30 C29 118(2) . . ? N7 C31 C32 135(3) . . ? N7 C31 H31 112.3 . . ? C32 C31 H31 112.3 . . ? C31 C32 C33 115(2) . . ? C31 C32 H32 122.7 . . ? C33 C32 H32 122.7 . . ? C34 C33 C32 110(2) . . ? C34 C33 H33 124.8 . . ? C32 C33 H33 124.8 . . ? C33 C34 C35 131(3) . . ? C33 C34 H34 114.3 . . ? C35 C34 H34 114.3 . . ? C34 C35 C40 128(2) . . ? C34 C35 N7 115(2) . . ? C40 C35 N7 117.6(19) . . ? N8 C36 C37 115(2) . . ? N8 C36 H36 122.6 . . ? C37 C36 H36 122.6 . . ? C38 C37 C36 127(3) . . ? C38 C37 H37 116.3 . . ? C36 C37 H37 116.3 . . ? C37 C38 C39 113(3) . . ? C37 C38 H38 123.6 . . ? C39 C38 H38 123.6 . . ? C40 C39 C38 120(2) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? N8 C40 C39 123(2) . . ? N8 C40 C35 113(2) . . ? C39 C40 C35 124(2) . . ? C41 N9 C45 112(2) . . ? C41 N9 Ni2 131.9(17) . . ? C45 N9 Ni2 115.3(17) . . ? C42 C41 N9 122(3) . . ? C42 C41 H41 118.8 . . ? N9 C41 H41 118.8 . . ? C41 C42 C43 126(3) . . ? C41 C42 H42 117.1 . . ? C43 C42 H42 117.1 . . ? C42 C43 C44 119(3) . . ? C42 C43 H43 120.3 . . ? C44 C43 H43 120.4 . . ? C45 C44 C43 119(3) . . ? C45 C44 H44 120.6 . . ? C43 C44 H44 120.6 . . ? C44 C45 N9 121(3) . . ? C44 C45 C50 128(3) . . ? N9 C45 C50 111(2) . . ? N10 C46 C47 113(3) . . ? N10 C46 H46 123.5 . . ? C47 C46 H46 123.5 . . ? C48 C47 C46 123(4) . . ? C48 C47 H47 118.7 . . ? C46 C47 H47 118.7 . . ? C47 C48 C49 132(4) . . ? C47 C48 H48 113.9 . . ? C49 C48 H48 113.9 . . ? C50 C49 C48 100(3) . . ? C50 C49 H49 130.0 . . ? C48 C49 H49 130.0 . . ? N10 C50 C49 129(3) . . ? N10 C50 C45 119(2) . . ? C49 C50 C45 112(3) . . ? C51 N11 C55 112(2) . . ? C51 N11 Ni2 129(2) . . ? C55 N11 Ni2 119.1(16) . . ? N11 C51 C52 128(3) . . ? N11 C51 H51 116.2 . . ? C52 C51 H51 116.2 . . ? C53 C52 C51 114(3) . . ? C53 C52 H52 123.2 . . ? C51 C52 H52 123.2 . . ? C52 C53 C54 123(3) . . ? C52 C53 H53 118.6 . . ? C54 C53 H53 118.6 . . ? C55 C54 C53 113(3) . . ? C55 C54 H54 123.4 . . ? C53 C54 H54 123.4 . . ? C54 C55 N11 131(3) . . ? C54 C55 C60 122(3) . . ? N11 C55 C60 106(2) . . ? C60 N12 C56 115(3) . . ? C60 N12 Ni2 120(3) . . ? C56 N12 Ni2 125(3) . . ? N12 C56 C57 136(4) . . ? N12 C56 H56 112.0 . . ? C57 C56 H56 112.0 . . ? C56 C57 C58 94(4) . . ? C56 C57 H57 132.8 . . ? C58 C57 H57 132.8 . . ? C59 C58 C57 143(4) . . ? C59 C58 H58 108.6 . . ? C57 C58 H58 108.6 . . ? C58 C59 C60 94(3) . . ? C58 C59 H59 132.8 . . ? C60 C59 H59 132.8 . . ? N12 C60 C55 118(3) . . ? N12 C60 C59 136(3) . . ? C55 C60 C59 105(3) . . ? N13 C61 C62 127(2) . . ? N13 C61 H61 116.5 . . ? C62 C61 H61 116.5 . . ? C63 C62 C61 113(2) . . ? C63 C62 H62 123.7 . . ? C61 C62 H62 123.7 . . ? C64 C63 C62 127(2) . . ? C64 C63 H63 116.4 . . ? C62 C63 H63 116.4 . . ? C63 C64 C65 112.4(18) . . ? C63 C64 H64 123.8 . . ? C65 C64 H64 123.8 . . ? N13 C65 C64 123.8(19) . . ? N13 C65 C70 116.3(19) . . ? C64 C65 C70 119.6(18) . . ? N14 C66 C67 123(2) . . ? N14 C66 H66 118.3 . . ? C67 C66 H66 118.3 . . ? C68 C67 C66 115(2) . . ? C68 C67 H67 122.3 . . ? C66 C67 H67 122.3 . . ? C69 C68 C67 124(3) . . ? C69 C68 H68 118.1 . . ? C67 C68 H68 118.1 . . ? C68 C69 C70 118(2) . . ? C68 C69 H69 121.0 . . ? C70 C69 H69 121.0 . . ? C69 C70 N14 126(2) . . ? C69 C70 C65 125(2) . . ? N14 C70 C65 108.9(18) . . ? C75 N15 C71 114(2) . . ? C75 N15 Ni3 118.6(14) . . ? C71 N15 Ni3 127.0(18) . . ? C72 C71 N15 127(3) . . ? C72 C71 H71 116.3 . . ? N15 C71 H71 116.3 . . ? C71 C72 C73 109(3) . . ? C71 C72 H72 125.6 . . ? C73 C72 H72 125.6 . . ? C74 C73 C72 131(3) . . ? C74 C73 H73 114.6 . . ? C72 C73 H73 114.6 . . ? C73 C74 C75 109(3) . . ? C73 C74 H74 125.4 . . ? C75 C74 H74 125.5 . . ? N15 C75 C74 130(2) . . ? N15 C75 C80 113(2) . . ? C74 C75 C80 117(2) . . ? N16 C76 C77 125(2) . . ? N16 C76 H76 117.7 . . ? C77 C76 H76 117.7 . . ? C78 C77 C76 118(3) . . ? C78 C77 H77 121.2 . . ? C76 C77 H77 121.2 . . ? C77 C78 C79 121(2) . . ? C77 C78 H78 119.4 . . ? C79 C78 H78 119.4 . . ? C80 C79 C78 113(2) . . ? C80 C79 H79 123.6 . . ? C78 C79 H79 123.6 . . ? N16 C80 C79 124(2) . . ? N16 C80 C75 117(2) . . ? C79 C80 C75 119(2) . . ? N17 C81 C82 122(2) . . ? N17 C81 H81 119.1 . . ? C82 C81 H81 119.1 . . ? C83 C82 C81 117(2) . . ? C83 C82 H82 121.6 . . ? C81 C82 H82 121.6 . . ? C82 C83 C84 116(2) . . ? C82 C83 H83 122.1 . . ? C84 C83 H83 122.1 . . ? C85 C84 C83 124(2) . . ? C85 C84 H84 117.9 . . ? C83 C84 H84 117.9 . . ? C84 C85 C90 125(2) . . ? C84 C85 N17 116(2) . . ? C90 C85 N17 119.2(19) . . ? N18 C86 C87 122(2) . . ? N18 C86 H86 119.2 . . ? C87 C86 H86 119.2 . . ? C88 C87 C86 121(2) . . ? C88 C87 H87 119.6 . . ? C86 C87 H87 119.6 . . ? C87 C88 C89 120(2) . . ? C87 C88 H88 120.2 . . ? C89 C88 H88 120.2 . . ? C88 C89 C90 123(3) . . ? C88 C89 H89 118.7 . . ? C90 C89 H89 118.7 . . ? C89 C90 C85 129(2) . . ? C89 C90 N18 119(2) . . ? C85 C90 N18 112.4(18) . . ? C92 C91 N19 126(2) . . ? C92 C91 H91 117.2 . . ? N19 C91 H91 117.2 . . ? C93 C92 C91 114(2) . . ? C93 C92 H92 122.9 . . ? C91 C92 H92 122.9 . . ? C94 C93 C92 124(2) . . ? C94 C93 H93 117.8 . . ? C92 C93 H93 117.8 . . ? C93 C94 C95 121(2) . . ? C93 C94 H94 119.6 . . ? C95 C94 H94 119.6 . . ? N19 C95 C94 118.8(19) . . ? N19 C95 C100 115.1(17) . 2_656 ? C94 C95 C100 125.2(19) . 2_656 ? C96 N20 C100 116.9(17) . . ? C96 N20 Ni4 124.1(14) . . ? C100 N20 Ni4 118.7(13) . . ? N20 C96 C97 120(2) . . ? N20 C96 H96 119.9 . . ? C97 C96 H96 119.9 . . ? C96 C97 C98 115(2) . . ? C96 C97 H97 122.6 . . ? C98 C97 H97 122.6 . . ? C99 C98 C97 125(2) . . ? C99 C98 H98 117.4 . . ? C97 C98 H98 117.4 . . ? C98 C99 C100 120(2) . . ? C98 C99 H99 120.0 . . ? C100 C99 H99 120.0 . . ? C99 C100 N20 121.8(18) . . ? C99 C100 C95 125.1(18) . 2_656 ? N20 C100 C95 109.2(17) . 2_656 ? N21 C101 C102 120(2) . . ? N21 C101 H101 120.0 . . ? C102 C101 H101 120.0 . . ? C103 C102 C101 119(2) . . ? C103 C102 H102 120.4 . . ? C101 C102 H102 120.4 . . ? C102 C103 C104 123(2) . . ? C102 C103 H103 118.4 . . ? C104 C103 H103 118.4 . . ? C105 C104 C103 116(2) . . ? C105 C104 H104 122.0 . . ? C103 C104 H104 122.0 . . ? C104 C105 N21 124.7(14) . . ? C104 C105 C105 121.9(12) . 2_656 ? N21 C105 C105 112.9(8) . 2_656 ? C116 O1 H1A 109.5 . . ? O1 C116 C117 103.9(17) . . ? O1 C116 H11A 111.0 . . ? C117 C116 H11A 111.0 . . ? O1 C116 H11B 111.0 . . ? C117 C116 H11B 111.0 . . ? H11A C116 H11B 109.0 . . ? N24 C117 C116 109.6(19) . . ? N24 C117 H11C 109.7 . . ? C116 C117 H11C 109.7 . . ? N24 C117 H11D 109.8 . . ? C116 C117 H11D 109.8 . . ? H11C C117 H11D 108.2 . . ? C117 N24 H24A 120.0 . . ? C117 N24 H24B 120.0 . . ? H24A N24 H24B 120.0 . . ? C110 N22 C106 110(2) . . ? C107 C106 N22 117(3) . . ? C107 C106 H106 121.4 . . ? N22 C106 H106 121.4 . . ? C106 C107 C108 125(3) . . ? C106 C107 H107 117.5 . . ? C108 C107 H107 117.5 . . ? C109 C108 C107 121(3) . . ? C109 C108 H108 119.3 . . ? C107 C108 H108 119.3 . . ? C108 C109 C110 120(3) . . ? C108 C109 H109 120.1 . . ? C110 C109 H109 120.1 . . ? C109 C110 C115 123(3) . . ? C109 C110 N22 124(3) . . ? C115 C110 N22 112(3) . . ? C111 N23 C115 112(3) . . ? C112 C111 N23 129(3) . . ? C112 C111 H111 115.4 . . ? N23 C111 H111 115.4 . . ? C113 C112 C111 116(3) . . ? C113 C112 H112 121.9 . . ? C111 C112 H112 121.9 . . ? C112 C113 C114 117(3) . . ? C112 C113 H113 121.5 . . ? C114 C113 H113 121.5 . . ? C113 C114 C115 126(3) . . ? C113 C114 H114 117.2 . . ? C115 C114 H114 117.2 . . ? C114 C115 C110 120(3) . . ? C114 C115 N23 118(3) . . ? C110 C115 N23 122(3) . . ? 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 S5 In2 S2 In1 -175.1(2) . . . . ? S6 In2 S2 In1 60.7(3) . . . . ? S7 In2 S2 In1 -61.2(3) . . . . ? S3 In1 S2 In2 -65.9(3) . . . . ? S4 In1 S2 In2 68.0(3) . . . . ? S1 In1 S2 In2 -176.8(2) . . . . ? S8 In3 S3 In1 -177.4(2) . . . . ? S6 In3 S3 In1 -55.6(3) . . . . ? S9 In3 S3 In1 61.4(3) . . . . ? S2 In1 S3 In3 63.4(3) . . . . ? S4 In1 S3 In3 -67.6(3) . . . . ? S1 In1 S3 In3 179.9(3) . . . . ? S10 In4 S4 In1 -170.8(2) . . . . ? S9 In4 S4 In1 -53.5(3) . . . . ? S7 In4 S4 In1 67.5(2) . . . . ? S2 In1 S4 In4 -72.6(3) . . . . ? S3 In1 S4 In4 60.8(3) . . . . ? S1 In1 S4 In4 169.8(2) . . . . ? S2 In2 S5 In5 -172.5(2) . . . . ? S6 In2 S5 In5 -51.0(3) . . . . ? S7 In2 S5 In5 70.4(2) . . . . ? S35 In5 S5 In2 171.0(2) 1_545 . . . ? S11 In5 S5 In2 56.7(3) . . . . ? S12 In5 S5 In2 -70.9(3) . . . . ? S3 In3 S6 In2 58.4(3) . . . . ? S8 In3 S6 In2 -179.6(2) . . . . ? S9 In3 S6 In2 -57.1(2) . . . . ? S3 In3 S6 In6 179.4(2) . . . . ? S8 In3 S6 In6 -58.6(2) . . . . ? S9 In3 S6 In6 63.9(2) . . . . ? S5 In2 S6 In3 176.9(2) . . . . ? S2 In2 S6 In3 -61.2(3) . . . . ? S7 In2 S6 In3 59.4(3) . . . . ? S5 In2 S6 In6 57.3(3) . . . . ? S2 In2 S6 In6 179.2(2) . . . . ? S7 In2 S6 In6 -60.1(3) . . . . ? S13 In6 S6 In3 57.2(3) . . . . ? S11 In6 S6 In3 176.61(19) . . . . ? S14 In6 S6 In3 -62.4(2) . . . . ? S13 In6 S6 In2 178.8(2) . . . . ? S11 In6 S6 In2 -61.8(2) . . . . ? S14 In6 S6 In2 59.2(2) . . . . ? S12 In7 S7 In2 60.0(2) . . . . ? S15 In7 S7 In2 -179.7(2) . . . . ? S14 In7 S7 In2 -58.3(2) . . . . ? S12 In7 S7 In4 176.31(18) . . . . ? S15 In7 S7 In4 -63.4(2) . . . . ? S14 In7 S7 In4 58.0(2) . . . . ? S5 In2 S7 In7 -64.7(2) . . . . ? S2 In2 S7 In7 178.2(2) . . . . ? S6 In2 S7 In7 58.0(2) . . . . ? S5 In2 S7 In4 179.3(2) . . . . ? S2 In2 S7 In4 62.2(3) . . . . ? S6 In2 S7 In4 -58.1(2) . . . . ? S10 In4 S7 In7 59.2(2) . . . . ? S4 In4 S7 In7 179.4(2) . . . . ? S9 In4 S7 In7 -58.3(2) . . . . ? S10 In4 S7 In2 175.22(19) . . . . ? S4 In4 S7 In2 -64.6(2) . . . . ? S9 In4 S7 In2 57.7(2) . . . . ? S3 In3 S8 In8 -176.9(2) . . . . ? S6 In3 S8 In8 61.4(3) . . . . ? S9 In3 S8 In8 -59.2(3) . . . . ? S16 In8 S8 In3 169.8(2) . . . . ? S13 In8 S8 In3 -64.0(3) . . . . ? S17 In8 S8 In3 63.6(3) . . . . ? S10 In4 S9 In9 -60.9(2) . . . . ? S4 In4 S9 In9 178.8(2) . . . . ? S7 In4 S9 In9 60.9(2) . . . . ? S10 In4 S9 In3 179.0(2) . . . . ? S4 In4 S9 In3 58.7(3) . . . . ? S7 In4 S9 In3 -59.2(2) . . . . ? S17 In9 S9 In4 178.5(2) . . . . ? S18 In9 S9 In4 58.4(3) . . . . ? S14 In9 S9 In4 -60.7(2) . . . . ? S17 In9 S9 In3 -59.5(2) . . . . ? S18 In9 S9 In3 -179.5(2) . . . . ? S14 In9 S9 In3 61.4(2) . . . . ? S3 In3 S9 In4 -60.6(2) . . . . ? S8 In3 S9 In4 179.0(2) . . . . ? S6 In3 S9 In4 57.4(2) . . . . ? S3 In3 S9 In9 178.5(2) . . . . ? S8 In3 S9 In9 58.2(3) . . . . ? S6 In3 S9 In9 -63.5(2) . . . . ? S4 In4 S10 In10 -172.7(2) . . . . ? S9 In4 S10 In10 65.4(3) . . . . ? S7 In4 S10 In10 -55.2(3) . . . . ? S19 In10 S10 In4 170.4(2) . . . . ? S18 In10 S10 In4 -69.0(3) . . . . ? S15 In10 S10 In4 59.2(3) . . . . ? S13 In6 S11 In5 -174.5(2) . . . . ? S14 In6 S11 In5 -54.7(3) . . . . ? S6 In6 S11 In5 63.3(3) . . . . ? S35 In5 S11 In6 175.6(3) 1_545 . . . ? S5 In5 S11 In6 -65.5(3) . . . . ? S12 In5 S11 In6 60.2(3) . . . . ? S15 In7 S12 In5 -174.96(19) . . . . ? S7 In7 S12 In5 -57.4(2) . . . . ? S14 In7 S12 In5 64.1(2) . . . . ? S35 In5 S12 In7 -178.50(19) 1_545 . . . ? S11 In5 S12 In7 -67.3(3) . . . . ? S5 In5 S12 In7 62.3(2) . . . . ? S11 In6 S13 In8 -174.7(2) . . . . ? S14 In6 S13 In8 62.7(3) . . . . ? S6 In6 S13 In8 -56.9(3) . . . . ? S16 In8 S13 In6 -175.56(17) . . . . ? S17 In8 S13 In6 -63.6(3) . . . . ? S8 In8 S13 In6 61.2(3) . . . . ? S17 In9 S14 In6 56.9(2) . . . . ? S18 In9 S14 In6 176.37(18) . . . . ? S9 In9 S14 In6 -61.0(2) . . . . ? S17 In9 S14 In7 177.7(2) . . . . ? S18 In9 S14 In7 -62.8(2) . . . . ? S9 In9 S14 In7 59.8(2) . . . . ? S13 In6 S14 In9 -61.4(2) . . . . ? S11 In6 S14 In9 178.32(19) . . . . ? S6 In6 S14 In9 61.4(2) . . . . ? S13 In6 S14 In7 178.0(2) . . . . ? S11 In6 S14 In7 57.7(3) . . . . ? S6 In6 S14 In7 -59.2(2) . . . . ? S12 In7 S14 In9 178.5(2) . . . . ? S15 In7 S14 In9 58.1(3) . . . . ? S7 In7 S14 In9 -60.1(2) . . . . ? S12 In7 S14 In6 -60.8(2) . . . . ? S15 In7 S14 In6 178.89(19) . . . . ? S7 In7 S14 In6 60.7(2) . . . . ? S12 In7 S15 In10 -172.09(19) . . . . ? S7 In7 S15 In10 67.1(2) . . . . ? S14 In7 S15 In10 -54.4(2) . . . . ? S19 In10 S15 In7 175.9(2) . . . . ? S10 In10 S15 In7 -67.1(3) . . . . ? S18 In10 S15 In7 60.5(3) . . . . ? S13 In8 S16 In8 -22.10(17) . . . 2_455 ? S17 In8 S16 In8 -143.04(15) . . . 2_455 ? S8 In8 S16 In8 104.03(18) . . . 2_455 ? S18 In9 S17 In8 -171.7(2) . . . . ? S14 In9 S17 In8 -53.2(3) . . . . ? S9 In9 S17 In8 65.7(3) . . . . ? S16 In8 S17 In9 178.4(2) . . . . ? S13 In8 S17 In9 57.9(3) . . . . ? S8 In8 S17 In9 -69.3(3) . . . . ? S17 In9 S18 In10 -174.0(2) . . . . ? S14 In9 S18 In10 64.8(2) . . . . ? S9 In9 S18 In10 -55.0(3) . . . . ? S19 In10 S18 In9 -177.58(19) . . . . ? S10 In10 S18 In9 60.7(3) . . . . ? S15 In10 S18 In9 -66.7(3) . . . . ? S24 In15 S19 In10 -63.1(3) . . . . ? S30 In15 S19 In10 59.8(2) . . . . ? S31 In15 S19 In10 -179.1(2) . . . . ? S10 In10 S19 In15 50.0(3) . . . . ? S18 In10 S19 In15 -72.8(2) . . . . ? S15 In10 S19 In15 168.1(2) . . . . ? S24 In12 S21 In11 179.3(2) . . . . ? S26 In12 S21 In11 -59.3(3) . . . . ? S25 In12 S21 In11 61.5(3) . . . . ? S22 In11 S21 In12 -68.5(3) . . . . ? S20 In11 S21 In12 -179.2(2) . . . . ? S23 In11 S21 In12 65.3(3) . . . . ? S27 In13 S22 In11 171.4(2) . . . . ? S28 In13 S22 In11 53.5(3) . . . . ? S25 In13 S22 In11 -65.3(3) . . . . ? S21 In11 S22 In13 71.6(3) . . . . ? S20 In11 S22 In13 -176.0(3) . . . . ? S23 In11 S22 In13 -61.1(3) . . . . ? S29 In14 S23 In11 179.4(2) . . . . ? S26 In14 S23 In11 57.3(3) . . . . ? S28 In14 S23 In11 -57.7(3) . . . . ? S21 In11 S23 In14 -65.6(3) . . . . ? S22 In11 S23 In14 65.3(3) . . . . ? S20 In11 S23 In14 178.7(2) . . . . ? S21 In12 S24 In15 -178.8(2) . . . . ? S26 In12 S24 In15 60.4(3) . . . . ? S25 In12 S24 In15 -61.3(3) . . . . ? S19 In15 S24 In12 -176.8(2) . . . . ? S30 In15 S24 In12 64.1(3) . . . . ? S31 In15 S24 In12 -64.2(3) . . . . ? S32 In16 S25 In13 60.7(2) . . . . ? S30 In16 S25 In13 -179.00(19) . . . . ? S33 In16 S25 In13 -60.5(2) . . . . ? S32 In16 S25 In12 179.6(2) . . . . ? S30 In16 S25 In12 -60.1(2) . . . . ? S33 In16 S25 In12 58.3(2) . . . . ? S27 In13 S25 In16 -58.4(3) . . . . ? S22 In13 S25 In16 -178.6(2) . . . . ? S28 In13 S25 In16 60.8(2) . . . . ? S27 In13 S25 In12 -176.70(19) . . . . ? S22 In13 S25 In12 63.1(2) . . . . ? S28 In13 S25 In12 -57.5(2) . . . . ? S24 In12 S25 In16 60.8(2) . . . . ? S21 In12 S25 In16 178.86(19) . . . . ? S26 In12 S25 In16 -60.9(2) . . . . ? S24 In12 S25 In13 179.7(2) . . . . ? S21 In12 S25 In13 -62.3(2) . . . . ? S26 In12 S25 In13 58.0(2) . . . . ? S34 In17 S26 In12 -179.67(18) . . . . ? S31 In17 S26 In12 60.7(2) . . . . ? S33 In17 S26 In12 -59.5(2) . . . . ? S34 In17 S26 In14 -57.7(2) . . . . ? S31 In17 S26 In14 -177.36(19) . . . . ? S33 In17 S26 In14 62.4(2) . . . . ? S24 In12 S26 In17 -59.3(2) . . . . ? S21 In12 S26 In17 -179.57(19) . . . . ? S25 In12 S26 In17 61.3(2) . . . . ? S24 In12 S26 In14 -179.58(19) . . . . ? S21 In12 S26 In14 60.1(2) . . . . ? S25 In12 S26 In14 -59.1(2) . . . . ? S29 In14 S26 In17 59.0(2) . . . . ? S23 In14 S26 In17 -178.0(2) . . . . ? S28 In14 S26 In17 -62.7(2) . . . . ? S29 In14 S26 In12 178.89(19) . . . . ? S23 In14 S26 In12 -58.1(2) . . . . ? S28 In14 S26 In12 57.2(2) . . . . ? S22 In13 S27 In18 172.0(2) . . . . ? S28 In13 S27 In18 -66.6(2) . . . . ? S25 In13 S27 In18 54.1(3) . . . . ? S35 In18 S27 In13 -173.2(2) . . . . ? S32 In18 S27 In13 -57.5(3) . . . . ? S36 In18 S27 In13 68.7(2) . . . . ? S27 In13 S28 In14 -176.14(19) . . . . ? S22 In13 S28 In14 -56.5(3) . . . . ? S25 In13 S28 In14 60.0(2) . . . . ? S27 In13 S28 In19 62.7(2) . . . . ? S22 In13 S28 In19 -177.6(2) . . . . ? S25 In13 S28 In19 -61.1(2) . . . . ? S29 In14 S28 In13 -179.50(19) . . . . ? S23 In14 S28 In13 57.3(2) . . . . ? S26 In14 S28 In13 -58.3(2) . . . . ? S29 In14 S28 In19 -58.4(2) . . . . ? S23 In14 S28 In19 178.41(19) . . . . ? S26 In14 S28 In19 62.9(2) . . . . ? S37 In19 S28 In13 -175.86(19) . . . . ? S36 In19 S28 In13 -59.3(2) . . . . ? S33 In19 S28 In13 61.2(2) . . . . ? S37 In19 S28 In14 60.6(2) . . . . ? S36 In19 S28 In14 177.17(19) . . . . ? S33 In19 S28 In14 -62.3(2) . . . . ? S23 In14 S29 In20 179.1(2) . . . . ? S26 In14 S29 In20 -60.4(2) . . . . ? S28 In14 S29 In20 58.6(2) . . . . ? S38 In20 S29 In14 -170.2(2) . . . . ? S37 In20 S29 In14 -65.3(3) . . . . ? S34 In20 S29 In14 64.5(3) . . . . ? S32 In16 S30 In15 175.9(2) . . . . ? S25 In16 S30 In15 59.0(2) . . . . ? S33 In16 S30 In15 -60.7(2) . . . . ? S19 In15 S30 In16 176.4(2) . . . . ? S24 In15 S30 In16 -62.2(3) . . . . ? S31 In15 S30 In16 62.9(2) . . . . ? S34 In17 S31 In15 173.98(19) . . . . ? S26 In17 S31 In15 -64.8(2) . . . . ? S33 In17 S31 In15 55.5(2) . . . . ? S19 In15 S31 In17 -175.0(2) . . . . ? S24 In15 S31 In17 67.6(2) . . . . ? S30 In15 S31 In17 -59.7(3) . . . . ? S30 In16 S32 In18 174.9(2) . . . . ? S25 In16 S32 In18 -65.3(3) . . . . ? S33 In16 S32 In18 54.2(3) . . . . ? S35 In18 S32 In16 -172.7(2) . . . . ? S36 In18 S32 In16 -57.7(3) . . . . ? S27 In18 S32 In16 66.5(3) . . . . ? S34 In17 S33 In16 -178.86(18) . . . . ? S31 In17 S33 In16 -59.8(2) . . . . ? S26 In17 S33 In16 59.0(2) . . . . ? S34 In17 S33 In19 61.9(2) . . . . ? S31 In17 S33 In19 -179.05(19) . . . . ? S26 In17 S33 In19 -60.2(2) . . . . ? S32 In16 S33 In17 -175.40(18) . . . . ? S30 In16 S33 In17 61.9(2) . . . . ? S25 In16 S33 In17 -58.3(2) . . . . ? S32 In16 S33 In19 -56.4(2) . . . . ? S30 In16 S33 In19 -179.14(17) . . . . ? S25 In16 S33 In19 60.7(2) . . . . ? S37 In19 S33 In17 -57.6(2) . . . . ? S36 In19 S33 In17 -179.17(19) . . . . ? S28 In19 S33 In17 59.6(2) . . . . ? S37 In19 S33 In16 -177.89(18) . . . . ? S36 In19 S33 In16 60.5(2) . . . . ? S28 In19 S33 In16 -60.7(2) . . . . ? S31 In17 S34 In20 177.63(19) . . . . ? S26 In17 S34 In20 58.7(2) . . . . ? S33 In17 S34 In20 -62.7(2) . . . . ? S38 In20 S34 In17 172.32(13) . . . . ? S37 In20 S34 In17 62.0(3) . . . . ? S29 In20 S34 In17 -63.5(2) . . . . ? S32 In18 S35 In5 -167.4(2) . . . 1_565 ? S36 In18 S35 In5 73.0(3) . . . 1_565 ? S27 In18 S35 In5 -46.9(3) . . . 1_565 ? S37 In19 S36 In18 172.6(2) . . . . ? S33 In19 S36 In18 -62.2(2) . . . . ? S28 In19 S36 In18 57.9(2) . . . . ? S35 In18 S36 In19 175.5(2) . . . . ? S32 In18 S36 In19 62.2(3) . . . . ? S27 In18 S36 In19 -63.2(2) . . . . ? S36 In19 S37 In20 173.8(2) . . . . ? S33 In19 S37 In20 51.4(3) . . . . ? S28 In19 S37 In20 -67.9(2) . . . . ? S38 In20 S37 In19 -173.4(2) . . . . ? S34 In20 S37 In19 -54.7(3) . . . . ? S29 In20 S37 In19 72.9(2) . . . . ? S37 In20 S38 In20 139.68(14) . . . 2_456 ? S34 In20 S38 In20 17.71(13) . . . 2_456 ? S29 In20 S38 In20 -107.96(16) . . . 2_456 ? N1 Ni1 N4 C20 26(5) . . . . ? N5 Ni1 N4 C20 -101.9(16) . . . . ? N6 Ni1 N4 C20 -178.1(16) . . . . ? N3 Ni1 N4 C20 -3.7(15) . . . . ? N2 Ni1 N4 C20 87.3(16) . . . . ? N1 Ni1 N4 C16 -158(3) . . . . ? N5 Ni1 N4 C16 74.6(17) . . . . ? N6 Ni1 N4 C16 -1.6(17) . . . . ? N3 Ni1 N4 C16 172.8(17) . . . . ? N2 Ni1 N4 C16 -96.2(17) . . . . ? N1 Ni1 N6 C26 79.3(19) . . . . ? N5 Ni1 N6 C26 175.7(19) . . . . ? N3 Ni1 N6 C26 -146(5) . . . . ? N2 Ni1 N6 C26 -0.5(19) . . . . ? N4 Ni1 N6 C26 -96.1(19) . . . . ? N1 Ni1 N6 C30 -102.4(15) . . . . ? N5 Ni1 N6 C30 -5.9(14) . . . . ? N3 Ni1 N6 C30 32(6) . . . . ? N2 Ni1 N6 C30 177.8(15) . . . . ? N4 Ni1 N6 C30 82.2(15) . . . . ? N12 Ni2 N7 C31 -85(2) . . . . ? N11 Ni2 N7 C31 -8(2) . . . . ? N9 Ni2 N7 C31 87(2) . . . . ? N8 Ni2 N7 C31 179(2) . . . . ? N10 Ni2 N7 C31 180(100) . . . . ? N12 Ni2 N7 C35 95.6(16) . . . . ? N11 Ni2 N7 C35 172.1(15) . . . . ? N9 Ni2 N7 C35 -92.3(15) . . . . ? N8 Ni2 N7 C35 -0.4(14) . . . . ? N10 Ni2 N7 C35 0(11) . . . . ? N12 Ni2 N8 C40 -91.0(18) . . . . ? N7 Ni2 N8 C40 -3.0(17) . . . . ? N11 Ni2 N8 C40 -47(5) . . . . ? N9 Ni2 N8 C40 93.5(18) . . . . ? N10 Ni2 N8 C40 177.1(18) . . . . ? N12 Ni2 N8 C36 91.9(18) . . . . ? N7 Ni2 N8 C36 179.9(18) . . . . ? N11 Ni2 N8 C36 136(4) . . . . ? N9 Ni2 N8 C36 -83.7(18) . . . . ? N10 Ni2 N8 C36 -0.1(18) . . . . ? N12 Ni2 N10 C46 -1(3) . . . . ? N7 Ni2 N10 C46 95(11) . . . . ? N11 Ni2 N10 C46 -77(3) . . . . ? N9 Ni2 N10 C46 -172(3) . . . . ? N8 Ni2 N10 C46 95(3) . . . . ? N12 Ni2 N10 C50 169(2) . . . . ? N7 Ni2 N10 C50 -96(11) . . . . ? N11 Ni2 N10 C50 92(2) . . . . ? N9 Ni2 N10 C50 -2.8(19) . . . . ? N8 Ni2 N10 C50 -95.2(19) . . . . ? N14 Ni3 N13 C65 4.0(17) . . . . ? N15 Ni3 N13 C65 -88.5(18) . . . . ? N18 Ni3 N13 C65 95.3(18) . . . . ? N17 Ni3 N13 C65 174.6(18) . . . . ? N16 Ni3 N13 C65 -53(8) . . . . ? N14 Ni3 N13 C61 -177(2) . . . . ? N15 Ni3 N13 C61 91(2) . . . . ? N18 Ni3 N13 C61 -86(2) . . . . ? N17 Ni3 N13 C61 -6(2) . . . . ? N16 Ni3 N13 C61 126(7) . . . . ? N13 Ni3 N14 C66 -175.3(19) . . . . ? N15 Ni3 N14 C66 -79.6(19) . . . . ? N18 Ni3 N14 C66 93.7(18) . . . . ? N17 Ni3 N14 C66 123(3) . . . . ? N16 Ni3 N14 C66 -0.7(19) . . . . ? N13 Ni3 N14 C70 -7.0(15) . . . . ? N15 Ni3 N14 C70 88.7(15) . . . . ? N18 Ni3 N14 C70 -98.0(15) . . . . ? N17 Ni3 N14 C70 -69(4) . . . . ? N16 Ni3 N14 C70 167.5(14) . . . . ? N13 Ni3 N16 C76 147(6) . . . . ? N14 Ni3 N16 C76 90(2) . . . . ? N15 Ni3 N16 C76 -177(2) . . . . ? N18 Ni3 N16 C76 -2(2) . . . . ? N17 Ni3 N16 C76 -81(2) . . . . ? N13 Ni3 N16 C80 -32(8) . . . . ? N14 Ni3 N16 C80 -88.7(17) . . . . ? N15 Ni3 N16 C80 3.6(17) . . . . ? N18 Ni3 N16 C80 179.3(17) . . . . ? N17 Ni3 N16 C80 100.1(17) . . . . ? N13 Ni3 N17 C81 91.0(18) . . . . ? N14 Ni3 N17 C81 152(3) . . . . ? N15 Ni3 N17 C81 -5.7(18) . . . . ? N18 Ni3 N17 C81 -178.5(18) . . . . ? N16 Ni3 N17 C81 -84.2(17) . . . . ? N13 Ni3 N17 C85 -97.7(14) . . . . ? N14 Ni3 N17 C85 -37(4) . . . . ? N15 Ni3 N17 C85 165.6(13) . . . . ? N18 Ni3 N17 C85 -7.2(12) . . . . ? N16 Ni3 N17 C85 87.1(13) . . . . ? N13 Ni3 N18 C86 -71.7(18) . . . . ? N14 Ni3 N18 C86 8.7(18) . . . . ? N15 Ni3 N18 C86 135(5) . . . . ? N17 Ni3 N18 C86 -166.2(18) . . . . ? N16 Ni3 N18 C86 104.8(18) . . . . ? N13 Ni3 N18 C90 90.9(13) . . . . ? N14 Ni3 N18 C90 171.3(13) . . . . ? N15 Ni3 N18 C90 -62(5) . . . . ? N17 Ni3 N18 C90 -3.5(12) . . . . ? N16 Ni3 N18 C90 -92.5(13) . . . . ? N20 Ni4 N19 C91 177.7(19) 2_656 . . . ? N20 Ni4 N19 C91 -91.3(19) . . . . ? N21 Ni4 N19 C91 83.1(18) 2_656 . . . ? N21 Ni4 N19 C91 3.6(19) . . . . ? N19 Ni4 N19 C91 -136.2(18) 2_656 . . . ? N20 Ni4 N19 C95 0.1(14) 2_656 . . . ? N20 Ni4 N19 C95 91.1(15) . . . . ? N21 Ni4 N19 C95 -94.5(15) 2_656 . . . ? N21 Ni4 N19 C95 -174.0(14) . . . . ? N19 Ni4 N19 C95 46.2(14) 2_656 . . . ? N20 Ni4 N21 C101 167(5) 2_656 . . . ? N20 Ni4 N21 C101 -14.6(15) . . . . ? N21 Ni4 N21 C101 165.2(17) 2_656 . . . ? N19 Ni4 N21 C101 -110.4(15) . . . . ? N19 Ni4 N21 C101 62.4(15) 2_656 . . . ? N20 Ni4 N21 C105 9(6) 2_656 . . . ? N20 Ni4 N21 C105 -172.9(12) . . . . ? N21 Ni4 N21 C105 6.9(10) 2_656 . . . ? N19 Ni4 N21 C105 91.3(13) . . . . ? N19 Ni4 N21 C105 -95.9(13) 2_656 . . . ? N5 Ni1 N1 C5 -175.8(19) . . . . ? N6 Ni1 N1 C5 -99(2) . . . . ? N3 Ni1 N1 C5 86.0(19) . . . . ? N2 Ni1 N1 C5 -5.7(19) . . . . ? N4 Ni1 N1 C5 57(5) . . . . ? N5 Ni1 N1 C1 12.6(19) . . . . ? N6 Ni1 N1 C1 89.4(18) . . . . ? N3 Ni1 N1 C1 -85.6(18) . . . . ? N2 Ni1 N1 C1 -177.3(19) . . . . ? N4 Ni1 N1 C1 -115(4) . . . . ? C5 N1 C1 C2 -2(3) . . . . ? Ni1 N1 C1 C2 169.5(15) . . . . ? N1 C1 C2 C3 -4(3) . . . . ? C1 C2 C3 C4 6(4) . . . . ? C2 C3 C4 C5 -1(4) . . . . ? C1 N1 C5 C4 8(4) . . . . ? Ni1 N1 C5 C4 -164(2) . . . . ? C1 N1 C5 C10 180(2) . . . . ? Ni1 N1 C5 C10 8(3) . . . . ? C3 C4 C5 N1 -6(4) . . . . ? C3 C4 C5 C10 -178(2) . . . . ? N1 Ni1 N2 C6 179(2) . . . . ? N5 Ni1 N2 C6 -108(4) . . . . ? N6 Ni1 N2 C6 -87(2) . . . . ? N3 Ni1 N2 C6 89(2) . . . . ? N4 Ni1 N2 C6 9(2) . . . . ? N1 Ni1 N2 C10 1.9(16) . . . . ? N5 Ni1 N2 C10 75(4) . . . . ? N6 Ni1 N2 C10 95.3(17) . . . . ? N3 Ni1 N2 C10 -88.7(17) . . . . ? N4 Ni1 N2 C10 -168.0(16) . . . . ? C10 N2 C6 C7 0(4) . . . . ? Ni1 N2 C6 C7 -177(2) . . . . ? N2 C6 C7 C8 -2(4) . . . . ? C6 C7 C8 C9 6(4) . . . . ? C7 C8 C9 C10 -7(5) . . . . ? C6 N2 C10 C9 -1(4) . . . . ? Ni1 N2 C10 C9 176.8(19) . . . . ? C6 N2 C10 C5 -176(2) . . . . ? Ni1 N2 C10 C5 1(3) . . . . ? C8 C9 C10 N2 5(4) . . . . ? C8 C9 C10 C5 179(3) . . . . ? N1 C5 C10 N2 -6(3) . . . . ? C4 C5 C10 N2 167(2) . . . . ? N1 C5 C10 C9 179(3) . . . . ? C4 C5 C10 C9 -8(4) . . . . ? N1 Ni1 N3 C11 1(2) . . . . ? N5 Ni1 N3 C11 -96(2) . . . . ? N6 Ni1 N3 C11 -134(5) . . . . ? N2 Ni1 N3 C11 81(2) . . . . ? N4 Ni1 N3 C11 176(2) . . . . ? N1 Ni1 N3 C15 -170.3(15) . . . . ? N5 Ni1 N3 C15 92.3(15) . . . . ? N6 Ni1 N3 C15 55(6) . . . . ? N2 Ni1 N3 C15 -90.6(15) . . . . ? N4 Ni1 N3 C15 4.2(15) . . . . ? C15 N3 C11 C12 -4(3) . . . . ? Ni1 N3 C11 C12 -174.6(16) . . . . ? N3 C11 C12 C13 6(4) . . . . ? C11 C12 C13 C14 -5(4) . . . . ? C12 C13 C14 C15 2(4) . . . . ? C11 N3 C15 C20 -177.2(19) . . . . ? Ni1 N3 C15 C20 -5(3) . . . . ? C11 N3 C15 C14 1(3) . . . . ? Ni1 N3 C15 C14 173.6(17) . . . . ? C13 C14 C15 N3 0(3) . . . . ? C13 C14 C15 C20 178(2) . . . . ? C20 N4 C16 C17 -6(3) . . . . ? Ni1 N4 C16 C17 177.9(15) . . . . ? N4 C16 C17 C18 7(3) . . . . ? C16 C17 C18 C19 -3(3) . . . . ? C17 C18 C19 C20 -4(4) . . . . ? C16 N4 C20 C19 -1(3) . . . . ? Ni1 N4 C20 C19 175.9(15) . . . . ? C16 N4 C20 C15 -174.2(19) . . . . ? Ni1 N4 C20 C15 2(2) . . . . ? C18 C19 C20 N4 6(4) . . . . ? C18 C19 C20 C15 178(2) . . . . ? N3 C15 C20 N4 2(3) . . . . ? C14 C15 C20 N4 -177(2) . . . . ? N3 C15 C20 C19 -171(2) . . . . ? C14 C15 C20 C19 11(4) . . . . ? N1 Ni1 N5 C25 101.0(14) . . . . ? N6 Ni1 N5 C25 8.5(13) . . . . ? N3 Ni1 N5 C25 -167.1(13) . . . . ? N2 Ni1 N5 C25 30(4) . . . . ? N4 Ni1 N5 C25 -88.1(13) . . . . ? N1 Ni1 N5 C21 -83.1(15) . . . . ? N6 Ni1 N5 C21 -175.5(16) . . . . ? N3 Ni1 N5 C21 8.9(15) . . . . ? N2 Ni1 N5 C21 -154(3) . . . . ? N4 Ni1 N5 C21 87.9(15) . . . . ? C25 N5 C21 C22 8(3) . . . . ? Ni1 N5 C21 C22 -167.9(16) . . . . ? N5 C21 C22 C23 -4(3) . . . . ? C21 C22 C23 C24 -2(4) . . . . ? C22 C23 C24 C25 4(5) . . . . ? C21 N5 C25 C30 174.3(18) . . . . ? Ni1 N5 C25 C30 -9(2) . . . . ? C21 N5 C25 C24 -6(3) . . . . ? Ni1 N5 C25 C24 170.6(17) . . . . ? C23 C24 C25 N5 -1(4) . . . . ? C23 C24 C25 C30 180(3) . . . . ? C30 N6 C26 C27 4(3) . . . . ? Ni1 N6 C26 C27 -177.8(14) . . . . ? N6 C26 C27 C28 1(3) . . . . ? C26 C27 C28 C29 -7(4) . . . . ? C27 C28 C29 C30 8(4) . . . . ? N5 C25 C30 N6 4(3) . . . . ? C24 C25 C30 N6 -176(2) . . . . ? N5 C25 C30 C29 -171(2) . . . . ? C24 C25 C30 C29 9(4) . . . . ? C26 N6 C30 C25 -178.3(19) . . . . ? Ni1 N6 C30 C25 3(2) . . . . ? C26 N6 C30 C29 -3(3) . . . . ? Ni1 N6 C30 C29 178.8(16) . . . . ? C28 C29 C30 C25 171(3) . . . . ? C28 C29 C30 N6 -4(4) . . . . ? C35 N7 C31 C32 -6(4) . . . . ? Ni2 N7 C31 C32 174(2) . . . . ? N7 C31 C32 C33 6(4) . . . . ? C31 C32 C33 C34 -5(3) . . . . ? C32 C33 C34 C35 9(4) . . . . ? C33 C34 C35 C40 174(3) . . . . ? C33 C34 C35 N7 -10(4) . . . . ? C31 N7 C35 C34 7(3) . . . . ? Ni2 N7 C35 C34 -173.4(16) . . . . ? C31 N7 C35 C40 -176(2) . . . . ? Ni2 N7 C35 C40 3(2) . . . . ? C40 N8 C36 C37 4(3) . . . . ? Ni2 N8 C36 C37 -178.7(17) . . . . ? N8 C36 C37 C38 -14(4) . . . . ? C36 C37 C38 C39 21(5) . . . . ? C37 C38 C39 C40 -18(4) . . . . ? C36 N8 C40 C39 -4(3) . . . . ? Ni2 N8 C40 C39 179.0(17) . . . . ? C36 N8 C40 C35 -177.3(19) . . . . ? Ni2 N8 C40 C35 5(3) . . . . ? C38 C39 C40 N8 11(4) . . . . ? C38 C39 C40 C35 -176(2) . . . . ? C34 C35 C40 N8 171(2) . . . . ? N7 C35 C40 N8 -6(3) . . . . ? C34 C35 C40 C39 -3(4) . . . . ? N7 C35 C40 C39 -179(2) . . . . ? N12 Ni2 N9 C41 131(5) . . . . ? N7 Ni2 N9 C41 3(2) . . . . ? N11 Ni2 N9 C41 97(2) . . . . ? N8 Ni2 N9 C41 -76(2) . . . . ? N10 Ni2 N9 C41 -172(2) . . . . ? N12 Ni2 N9 C45 -60(6) . . . . ? N7 Ni2 N9 C45 172.5(17) . . . . ? N11 Ni2 N9 C45 -93.7(17) . . . . ? N8 Ni2 N9 C45 93.3(17) . . . . ? N10 Ni2 N9 C45 -2.9(17) . . . . ? C45 N9 C41 C42 -3(4) . . . . ? Ni2 N9 C41 C42 167(2) . . . . ? N9 C41 C42 C43 3(5) . . . . ? C41 C42 C43 C44 1(5) . . . . ? C42 C43 C44 C45 -6(5) . . . . ? C43 C44 C45 N9 6(4) . . . . ? C43 C44 C45 C50 -175(3) . . . . ? C41 N9 C45 C44 -2(4) . . . . ? Ni2 N9 C45 C44 -174(2) . . . . ? C41 N9 C45 C50 179(2) . . . . ? Ni2 N9 C45 C50 7(3) . . . . ? C50 N10 C46 C47 12(4) . . . . ? Ni2 N10 C46 C47 -179(2) . . . . ? N10 C46 C47 C48 -20(6) . . . . ? C46 C47 C48 C49 17(7) . . . . ? C47 C48 C49 C50 -5(6) . . . . ? C46 N10 C50 C49 -2(5) . . . . ? Ni2 N10 C50 C49 -172(3) . . . . ? C46 N10 C50 C45 178(3) . . . . ? Ni2 N10 C50 C45 8(3) . . . . ? C48 C49 C50 N10 -3(4) . . . . ? C48 C49 C50 C45 177(2) . . . . ? C44 C45 C50 N10 171(3) . . . . ? N9 C45 C50 N10 -10(3) . . . . ? C44 C45 C50 C49 -9(4) . . . . ? N9 C45 C50 C49 170(2) . . . . ? N12 Ni2 N11 C51 -180(2) . . . . ? N7 Ni2 N11 C51 92(2) . . . . ? N9 Ni2 N11 C51 -5(2) . . . . ? N8 Ni2 N11 C51 135(4) . . . . ? N10 Ni2 N11 C51 -89(2) . . . . ? N12 Ni2 N11 C55 5.8(16) . . . . ? N7 Ni2 N11 C55 -82.6(16) . . . . ? N9 Ni2 N11 C55 -179.8(16) . . . . ? N8 Ni2 N11 C55 -40(5) . . . . ? N10 Ni2 N11 C55 96.8(16) . . . . ? C55 N11 C51 C52 5(3) . . . . ? Ni2 N11 C51 C52 -169.8(17) . . . . ? N11 C51 C52 C53 1(4) . . . . ? C51 C52 C53 C54 -3(4) . . . . ? C52 C53 C54 C55 -1(4) . . . . ? C53 C54 C55 N11 8(4) . . . . ? C53 C54 C55 C60 173(3) . . . . ? C51 N11 C55 C54 -10(4) . . . . ? Ni2 N11 C55 C54 165(2) . . . . ? C51 N11 C55 C60 -177(2) . . . . ? Ni2 N11 C55 C60 -1(2) . . . . ? N7 Ni2 N12 C60 83(2) . . . . ? N11 Ni2 N12 C60 -10(2) . . . . ? N9 Ni2 N12 C60 -45(6) . . . . ? N8 Ni2 N12 C60 162(2) . . . . ? N10 Ni2 N12 C60 -101(2) . . . . ? N7 Ni2 N12 C56 -95.1(17) . . . . ? N11 Ni2 N12 C56 171.5(18) . . . . ? N9 Ni2 N12 C56 137(5) . . . . ? N8 Ni2 N12 C56 -16.3(17) . . . . ? N10 Ni2 N12 C56 80.4(17) . . . . ? C60 N12 C56 C57 3(2) . . . . ? Ni2 N12 C56 C57 -178.9(19) . . . . ? N12 C56 C57 C58 3(2) . . . . ? C56 C57 C58 C59 -16(6) . . . . ? C57 C58 C59 C60 17(6) . . . . ? C56 N12 C60 C55 -168(2) . . . . ? Ni2 N12 C60 C55 13(4) . . . . ? C56 N12 C60 C59 -1(5) . . . . ? Ni2 N12 C60 C59 -180(3) . . . . ? C54 C55 C60 N12 -175(3) . . . . ? N11 C55 C60 N12 -7(3) . . . . ? C54 C55 C60 C59 14(4) . . . . ? N11 C55 C60 C59 -178(2) . . . . ? C58 C59 C60 N12 -5(5) . . . . ? C58 C59 C60 C55 163(3) . . . . ? C65 N13 C61 C62 3(4) . . . . ? Ni3 N13 C61 C62 -176(2) . . . . ? N13 C61 C62 C63 -1(4) . . . . ? C61 C62 C63 C64 5(4) . . . . ? C62 C63 C64 C65 -9(4) . . . . ? C61 N13 C65 C64 -7(3) . . . . ? Ni3 N13 C65 C64 172.2(16) . . . . ? C61 N13 C65 C70 -180(2) . . . . ? Ni3 N13 C65 C70 -1(3) . . . . ? C63 C64 C65 N13 10(3) . . . . ? C63 C64 C65 C70 -178(2) . . . . ? C70 N14 C66 C67 11(3) . . . . ? Ni3 N14 C66 C67 179.9(17) . . . . ? N14 C66 C67 C68 -8(4) . . . . ? C66 C67 C68 C69 1(4) . . . . ? C67 C68 C69 C70 2(4) . . . . ? C68 C69 C70 N14 2(4) . . . . ? C68 C69 C70 C65 174(2) . . . . ? C66 N14 C70 C69 -8(3) . . . . ? Ni3 N14 C70 C69 -178.5(18) . . . . ? C66 N14 C70 C65 178.2(17) . . . . ? Ni3 N14 C70 C65 8(2) . . . . ? N13 C65 C70 C69 -178(2) . . . . ? C64 C65 C70 C69 9(3) . . . . ? N13 C65 C70 N14 -5(3) . . . . ? C64 C65 C70 N14 -177.9(18) . . . . ? N13 Ni3 N15 C75 171.8(19) . . . . ? N14 Ni3 N15 C75 91.1(19) . . . . ? N18 Ni3 N15 C75 -35(6) . . . . ? N17 Ni3 N15 C75 -92.8(19) . . . . ? N16 Ni3 N15 C75 -4.3(18) . . . . ? N13 Ni3 N15 C71 3(2) . . . . ? N14 Ni3 N15 C71 -78(2) . . . . ? N18 Ni3 N15 C71 155(4) . . . . ? N17 Ni3 N15 C71 98(2) . . . . ? N16 Ni3 N15 C71 -174(2) . . . . ? C75 N15 C71 C72 0(4) . . . . ? Ni3 N15 C71 C72 170(2) . . . . ? N15 C71 C72 C73 0(4) . . . . ? C71 C72 C73 C74 4(5) . . . . ? C72 C73 C74 C75 -7(5) . . . . ? C71 N15 C75 C74 -5(4) . . . . ? Ni3 N15 C75 C74 -175(2) . . . . ? C71 N15 C75 C80 175(2) . . . . ? Ni3 N15 C75 C80 4(3) . . . . ? C73 C74 C75 N15 8(5) . . . . ? C73 C74 C75 C80 -172(3) . . . . ? C80 N16 C76 C77 -3(4) . . . . ? Ni3 N16 C76 C77 178.2(19) . . . . ? N16 C76 C77 C78 8(4) . . . . ? C76 C77 C78 C79 -2(4) . . . . ? C77 C78 C79 C80 -7(3) . . . . ? C76 N16 C80 C79 -8(4) . . . . ? Ni3 N16 C80 C79 171(2) . . . . ? C76 N16 C80 C75 178(2) . . . . ? Ni3 N16 C80 C75 -3(3) . . . . ? C78 C79 C80 N16 13(4) . . . . ? C78 C79 C80 C75 -174(2) . . . . ? N15 C75 C80 N16 -1(3) . . . . ? C74 C75 C80 N16 179(2) . . . . ? N15 C75 C80 C79 -174(2) . . . . ? C74 C75 C80 C79 5(4) . . . . ? C85 N17 C81 C82 -3(3) . . . . ? Ni3 N17 C81 C82 167.2(16) . . . . ? N17 C81 C82 C83 1(3) . . . . ? C81 C82 C83 C84 -3(3) . . . . ? C82 C83 C84 C85 7(4) . . . . ? C83 C84 C85 C90 168(2) . . . . ? C83 C84 C85 N17 -9(3) . . . . ? C81 N17 C85 C84 7(3) . . . . ? Ni3 N17 C85 C84 -164.3(17) . . . . ? C81 N17 C85 C90 -171(2) . . . . ? Ni3 N17 C85 C90 18(2) . . . . ? C90 N18 C86 C87 6(3) . . . . ? Ni3 N18 C86 C87 168.7(14) . . . . ? N18 C86 C87 C88 -8(3) . . . . ? C86 C87 C88 C89 7(4) . . . . ? C87 C88 C89 C90 -4(4) . . . . ? C88 C89 C90 C85 180(2) . . . . ? C88 C89 C90 N18 3(3) . . . . ? C84 C85 C90 C89 -16(4) . . . . ? N17 C85 C90 C89 162(2) . . . . ? C84 C85 C90 N18 161(2) . . . . ? N17 C85 C90 N18 -22(3) . . . . ? C86 N18 C90 C89 -4(3) . . . . ? Ni3 N18 C90 C89 -168.8(15) . . . . ? C86 N18 C90 C85 178.6(18) . . . . ? Ni3 N18 C90 C85 14(2) . . . . ? C95 N19 C91 C92 5(3) . . . . ? Ni4 N19 C91 C92 -172.4(18) . . . . ? N19 C91 C92 C93 -8(4) . . . . ? C91 C92 C93 C94 4(4) . . . . ? C92 C93 C94 C95 3(4) . . . . ? C91 N19 C95 C94 2(3) . . . . ? Ni4 N19 C95 C94 -179.9(16) . . . . ? C91 N19 C95 C100 172.2(19) . . . 2_656 ? Ni4 N19 C95 C100 -10(2) . . . 2_656 ? C93 C94 C95 N19 -6(4) . . . . ? C93 C94 C95 C100 -175(2) . . . 2_656 ? N20 Ni4 N20 C96 89.0(17) 2_656 . . . ? N21 Ni4 N20 C96 -93(6) 2_656 . . . ? N21 Ni4 N20 C96 -90.8(17) . . . . ? N19 Ni4 N20 C96 11.6(18) . . . . ? N19 Ni4 N20 C96 -176.4(18) 2_656 . . . ? N20 Ni4 N20 C100 -84.5(16) 2_656 . . . ? N21 Ni4 N20 C100 94(6) 2_656 . . . ? N21 Ni4 N20 C100 95.7(16) . . . . ? N19 Ni4 N20 C100 -161.9(16) . . . . ? N19 Ni4 N20 C100 10.1(16) 2_656 . . . ? C100 N20 C96 C97 -1(3) . . . . ? Ni4 N20 C96 C97 -174.4(17) . . . . ? N20 C96 C97 C98 -3(4) . . . . ? C96 C97 C98 C99 -1(4) . . . . ? C97 C98 C99 C100 10(5) . . . . ? C98 C99 C100 N20 -14(4) . . . . ? C98 C99 C100 C95 -169(3) . . . 2_656 ? C96 N20 C100 C99 10(3) . . . . ? Ni4 N20 C100 C99 -176(2) . . . . ? C96 N20 C100 C95 168.5(18) . . . 2_656 ? Ni4 N20 C100 C95 -18(2) . . . 2_656 ? C105 N21 C101 C102 -4(3) . . . . ? Ni4 N21 C101 C102 -162.2(14) . . . . ? N21 C101 C102 C103 2(3) . . . . ? C101 C102 C103 C104 -4(4) . . . . ? C102 C103 C104 C105 7(4) . . . . ? C103 C104 C105 N21 -9(4) . . . . ? C103 C104 C105 C105 179(3) . . . 2_656 ? C101 N21 C105 C104 8(3) . . . . ? Ni4 N21 C105 C104 168.8(19) . . . . ? C101 N21 C105 C105 -179(2) . . . 2_656 ? Ni4 N21 C105 C105 -19(3) . . . 2_656 ? O1 C116 C117 N24 -73(2) . . . . ? C110 N22 C106 C107 16(4) . . . . ? N22 C106 C107 C108 -20(6) . . . . ? C106 C107 C108 C109 13(6) . . . . ? C107 C108 C109 C110 -3(5) . . . . ? C108 C109 C110 C115 -166(3) . . . . ? C108 C109 C110 N22 2(5) . . . . ? C106 N22 C110 C109 -8(4) . . . . ? C106 N22 C110 C115 161(3) . . . . ? C115 N23 C111 C112 -9(5) . . . . ? N23 C111 C112 C113 5(6) . . . . ? C111 C112 C113 C114 7(5) . . . . ? C112 C113 C114 C115 -15(6) . . . . ? C113 C114 C115 C110 -169(3) . . . . ? C113 C114 C115 N23 11(6) . . . . ? C109 C110 C115 C114 1(5) . . . . ? N22 C110 C115 C114 -168(3) . . . . ? C109 C110 C115 N23 -178(3) . . . . ? N22 C110 C115 N23 12(5) . . . . ? C111 N23 C115 C114 1(5) . . . . ? C111 N23 C115 C110 -179(3) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 2.084 _refine_diff_density_min -0.957 _refine_diff_density_rms 0.164 # SQUEEZE RESULTS (APPEND TO CIF) loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 -0.004 0.006 0.000 6829.5 296.1 2 0.000 0.732 0.500 517.3 56.8 3 0.061 0.936 0.718 25.8 5.0 4 0.500 0.232 0.500 517.3 56.8 5 0.140 0.889 0.672 8.9 0.8 6 0.361 0.389 0.328 9.0 1.1 7 0.440 0.437 0.281 25.9 5.2 8 0.561 0.436 0.718 25.8 5.0 9 0.640 0.389 0.672 8.9 0.8 10 0.861 0.889 0.328 9.0 1.1 11 0.940 0.937 0.281 25.9 5.2 _platon_squeeze_details ; ; ########End