Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2001 data_st963 _database_code_CSD 169986 _audit_creation_date 3-09-01 _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'S. Richeter' 'C. Jeandon' 'R. Ruppert' 'H.J. Callot' _publ_contact_author_name 'Dr Henry J. Callot' _publ_contact_author_address ; Faculté de Chimie Université Louis Pasteur 1 rue Blaise Pascal Strasbourg 67000 FRANCE ; _publ_contact_author_email 'CALLOT@CHIMIE.U-STRASBG.FR' _publ_section_title ; A modular approach to porphyrin oligomers using metal ions as connectors ; _publ_section_references ; Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. OpenMoleN, Interactive Intelligent Structure solution (1997) Nonius B.V., Delft, The Netherlands. KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands. Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326. Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158-166. ; #=========================================================================== # If more than one structure is reported, sections 5-10 should be filled in # per structure. For each data set, replace the ? in the data_? line below # by a unique identifier. #=========================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C295 H312 Cl2 N24 Ni4 O33 Pd8' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C295 H312 Cl2 N24 Ni4 O33 Pd8' _chemical_formula_weight 5878.86 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1 H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1 Cl ? 0.132 0.159 International_Tables_Vol_IV_Table_2.3.1 N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1 Ni ? 0.285 1.113 International_Tables_Vol_IV_Table_2.3.1 O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1 Pd ? -1.177 1.007 International_Tables_Vol_IV_Table_2.3.1 #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' -x,-y,-z _cell_length_a 15.8646(3) _cell_length_b 21.1903(3) _cell_length_c 23.5426(4) _cell_angle_alpha 73.875(5) _cell_angle_beta 77.767(5) _cell_angle_gamma 86.512(5) _cell_volume 7430.4(2) _cell_formula_units_Z 1 _cell_measurement_temperature 174 _cell_measurement_reflns_used 41471 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 26.4 _cell_special_details ; Cell parameters refined using Scalepack part of DENZO Z. Otwinowski, W. Minor, 1997 ; _exptl_crystal_description prism _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.31 _exptl_crystal_density_method 'none' _exptl_crystal_F_000 3028 _exptl_absorpt_coefficient_mu 0.803 _exptl_absorpt_correction_type refdelf_(Walker_&_Stuart,_1983) _exptl_absorpt_correction_T_min 0.8354 _exptl_absorpt_correction_T_max 1.0000 #=============================================================================== # 7. EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 174 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_source xray_tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; 41471 reflections were collected using program Collect ("Collect" Data collection software, Nonius B.V., 1998) The conditions were as follow : crystal to detector distance = 30. mm. Scan angle = 1.1 deg 1 scans of 90 sec per frame. Data collection was divided into 2 set(s) with the following starting angles and number of frames : Set 1 Theta = 6.30 Omega = 0.00 Kappa = 0.00 166 frames Set 2 Theta = -4.00 Kappa = -166.00 Phi = 0.00 41 frames Friedel pairs were averaged. Internal R = 0.09 ; _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 41471 _diffrn_reflns_av_R_equivalents 0.090 _diffrn_reflns_av_sigmaI/netI 0.333 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.5 _diffrn_reflns_theta_max 26.38 _reflns_number_total 29864 _reflns_number_gt 15140 _reflns_threshold_expression >3.0\s(I) _computing_structure_solution Direct_methods_(SIR,_Burla_et_al.,_1989) _computing_structure_refinement LSFM_OpenMoleN_(_1997) _computing_molecular_graphics ? _computing_publication_material CIFGEN_IN_OpenMoleN_(_1997) #=============================================================================== # 8. REFINEMENT DATA _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 15140 _refine_ls_number_parameters 1594 _refine_ls_number_restraints 0 _refine_ls_number_constraints 13 _refine_ls_R_factor_all 0.147 _refine_ls_R_factor_gt 0.066 _refine_ls_wR_factor_all 0.610 _refine_ls_wR_factor_ref 0.100 _refine_ls_goodness_of_fit_all 15.812 _refine_ls_goodness_of_fit_ref 1.654 _refine_ls_shift/su_max 0.026 _refine_ls_shift/esd_mean 0.000 _refine_diff_density_max 1.649 _refine_diff_density_min -0.170 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol NI1 0.18958(6) -0.09185(5) -0.24166(5) 0.0261(5) 1.000 Uani ? ? Ni PD1 0.01212(5) 0.16952(3) -0.12385(3) 0.0353(3) 1.000 Uani ? ? Pd PD2 -0.08897(4) 0.02007(4) -0.44567(3) 0.0323(3) 1.000 Uani ? ? Pd O1 0.0704(4) 0.1017(3) -0.0675(3) 0.038(3) 1.000 Uani ? ? O O2 -0.0605(3) -0.0752(3) -0.4316(2) 0.035(3) 1.000 Uani ? ? O O3 -0.0275(4) 0.2088(3) -0.0544(3) 0.043(3) 1.000 Uani ? ? O O4 -0.0515(4) 0.2340(3) -0.1785(3) 0.046(4) 1.000 Uani ? ? O O5 -0.1591(4) 0.0044(3) -0.5016(3) 0.042(3) 1.000 Uani ? ? O O6 -0.1203(4) 0.1145(3) -0.4584(3) 0.040(3) 1.000 Uani ? ? O N1 0.1474(4) -0.0216(3) -0.2071(3) 0.027(3) 1.000 Uani ? ? N N2 0.1132(4) -0.0663(3) -0.2959(3) 0.027(3) 1.000 Uani ? ? N N3 0.2345(4) -0.1611(3) -0.2772(3) 0.032(3) 1.000 Uani ? ? N N4 0.2678(4) -0.1168(3) -0.1879(3) 0.027(3) 1.000 Uani ? ? N N5 0.0456(4) 0.1312(3) -0.1924(3) 0.034(4) 1.000 Uani ? ? N N6 -0.0229(4) 0.0378(4) -0.3897(3) 0.035(4) 1.000 Uani ? ? N C1 0.1521(5) -0.0198(4) -0.1498(4) 0.029(4) 1.000 Uani ? ? C C2 0.1087(5) 0.0347(4) -0.1351(4) 0.033(4) 1.000 Uani ? ? C C3 0.0813(5) 0.0727(4) -0.1868(4) 0.029(4) 1.000 Uani ? ? C C4 0.1020(5) 0.0329(4) -0.2309(4) 0.027(4) 1.000 Uani ? ? C C5 0.0684(5) 0.0418(4) -0.2826(4) 0.028(4) 1.000 Uani ? ? C C6 0.0713(5) -0.0077(4) -0.3114(3) 0.025(4) 1.000 Uani ? ? C C7 0.0186(5) -0.0090(4) -0.3569(4) 0.028(4) 1.000 Uani ? ? C C8 0.0249(5) -0.0765(4) -0.3597(4) 0.026(4) 1.000 Uani ? ? C C9 0.0848(5) -0.1087(4) -0.3243(4) 0.029(4) 1.000 Uani ? ? C C10 0.1131(5) -0.1706(4) -0.3251(4) 0.031(4) 1.000 Uani ? ? C C11 0.1941(5) -0.1914(4) -0.3093(4) 0.031(4) 1.000 Uani ? ? C C12 0.2550(6) -0.2339(4) -0.3348(4) 0.041(5) 1.000 Uani ? ? C C13 0.3306(6) -0.2284(5) -0.3192(4) 0.042(5) 1.000 Uani ? ? C C14 0.3170(5) -0.1851(4) -0.2812(4) 0.032(4) 1.000 Uani ? ? C C15 0.3738(5) -0.1739(4) -0.2468(4) 0.029(4) 1.000 Uani ? ? C C16 0.3490(5) -0.1455(4) -0.2010(4) 0.030(4) 1.000 Uani ? ? C C17 0.3938(5) -0.1475(4) -0.1551(4) 0.034(5) 1.000 Uani ? ? C C18 0.3420(5) -0.1232(5) -0.1134(4) 0.035(5) 1.000 Uani ? ? C C19 0.2638(5) -0.1027(4) -0.1346(4) 0.029(4) 1.000 Uani ? ? C C20 0.1973(5) -0.0632(4) -0.1104(4) 0.028(4) 1.000 Uani ? ? C C21 0.1810(5) -0.0562(4) -0.0486(4) 0.032(4) 1.000 Uani ? ? C C22 0.2054(6) -0.1060(4) -0.0005(4) 0.038(5) 1.000 Uani ? ? C C23 0.1895(6) -0.1008(5) 0.0584(4) 0.039(5) 1.000 Uani ? ? C C24 0.1470(7) -0.0455(5) 0.0705(4) 0.047(6) 1.000 Uani ? ? C C25 0.1227(6) 0.0042(4) 0.0249(4) 0.041(5) 1.000 Uani ? ? C C26 0.1377(5) -0.0022(4) -0.0339(4) 0.035(4) 1.000 Uani ? ? C C27 0.1034(5) 0.0487(4) -0.0802(4) 0.033(4) 1.000 Uani ? ? C C28 0.0657(5) -0.2077(4) -0.3503(4) 0.032(4) 1.000 Uani ? ? C C29 0.0713(6) -0.2762(5) -0.3390(4) 0.042(5) 1.000 Uani ? ? C C30 0.0210(7) -0.3118(4) -0.3613(4) 0.044(5) 1.000 Uani ? ? C C31 -0.0351(7) -0.2792(5) -0.3971(4) 0.051(5) 1.000 Uani ? ? C C32 -0.0451(5) -0.2126(5) -0.4087(4) 0.038(5) 1.000 Uani ? ? C C33 0.0025(5) -0.1759(4) -0.3848(4) 0.030(4) 1.000 Uani ? ? C C34 -0.0124(5) -0.1050(4) -0.3950(4) 0.028(4) 1.000 Uani ? ? C C35 0.0137(5) 0.1026(4) -0.3025(4) 0.034(5) 1.000 Uani ? ? C C36 0.0507(5) 0.1608(4) -0.3416(4) 0.033(5) 1.000 Uani ? ? C C37 0.0003(6) 0.2157(4) -0.3590(4) 0.034(5) 1.000 Uani ? ? C C38 -0.0890(5) 0.2097(4) -0.3383(4) 0.036(5) 1.000 Uani ? ? C C39 -0.1281(5) 0.1523(4) -0.2999(4) 0.033(4) 1.000 Uani ? ? C C40 -0.0777(5) 0.0983(4) -0.2813(4) 0.031(4) 1.000 Uani ? ? C C41 0.4654(5) -0.1984(4) -0.2600(4) 0.035(5) 1.000 Uani ? ? C C42 0.5315(6) -0.1513(5) -0.2815(4) 0.042(5) 1.000 Uani ? ? C C43 0.6161(6) -0.1696(6) -0.3005(5) 0.051(6) 1.000 Uani ? ? C C44 0.6335(6) -0.2357(5) -0.2959(5) 0.049(6) 1.000 Uani ? ? C C45 0.5722(6) -0.2831(5) -0.2735(4) 0.053(5) 1.000 Uani ? ? C C46 0.4822(6) -0.2628(5) -0.2541(4) 0.040(5) 1.000 Uani ? ? C C47 0.0395(6) 0.2794(5) -0.3990(4) 0.042(5) 1.000 Uani ? ? C C48 0.0264(8) 0.3301(5) -0.3634(5) 0.061(6) 1.000 Uani ? ? C C49 -0.0048(8) 0.3041(6) -0.4540(5) 0.056(7) 1.000 Uani ? ? C C50 0.1346(8) 0.2760(6) -0.4247(7) 0.070(9) 1.000 Uani ? ? C C51 -0.2260(6) 0.1450(5) -0.2787(4) 0.041(5) 1.000 Uani ? ? C C52 -0.2569(6) 0.0903(6) -0.3002(5) 0.063(7) 1.000 Uani ? ? C C53 -0.2752(6) 0.2073(6) -0.3053(5) 0.053(6) 1.000 Uani ? ? C C54 -0.2470(7) 0.1301(6) -0.2096(5) 0.059(7) 1.000 Uani ? ? C C55 0.6894(6) -0.1202(6) -0.3285(6) 0.065(7) 1.000 Uani ? ? C C56 0.661(1) -0.0499(8) -0.329(1) 0.14(1) 1.000 Uani ? ? C C57 0.7603(9) -0.133(1) -0.2949(7) 0.14(1) 1.000 Uani ? ? C C58 0.7269(8) -0.1226(8) -0.3930(6) 0.088(9) 1.000 Uani ? ? C C59 0.5893(7) -0.3569(5) -0.2710(5) 0.064(7) 1.000 Uani ? ? C C60 0.5648(9) -0.3963(6) -0.2075(8) 0.09(1) 1.000 Uani ? ? C C61 0.6827(8) -0.3705(7) -0.2911(7) 0.113(9) 1.000 Uani ? ? C C62 0.535(1) -0.3769(6) -0.3112(7) 0.117(9) 1.000 Uani ? ? C C63 -0.1202(7) 0.2664(5) 0.0055(5) 0.055(6) 1.000 Uani ? ? C C64 -0.0902(6) 0.2483(5) -0.0536(4) 0.043(5) 1.000 Uani ? ? C C65 -0.1326(6) 0.2766(5) -0.1006(5) 0.046(5) 1.000 Uani ? ? C C66 -0.1121(6) 0.2705(5) -0.1584(4) 0.044(5) 1.000 Uani ? ? C C67 -0.1594(8) 0.3077(5) -0.2051(6) 0.076(7) 1.000 Uani ? ? C C68 -0.1911(7) 0.2113(6) -0.4934(5) 0.059(6) 1.000 Uani ? ? C C69 -0.1762(6) 0.1409(5) -0.4911(4) 0.038(5) 1.000 Uani ? ? C C70 -0.2181(6) 0.1117(5) -0.5224(4) 0.044(5) 1.000 Uani ? ? C C71 -0.2080(5) 0.0483(5) -0.5276(4) 0.037(5) 1.000 Uani ? ? C C72 -0.2581(6) 0.0254(6) -0.5662(5) 0.056(6) 1.000 Uani ? ? C NI2 0.16603(7) 0.33113(6) -0.22329(5) 0.0304(6) 1.000 Uani ? ? Ni PD101 -0.00404(5) 0.40688(4) 0.05077(3) 0.0413(4) 1.000 Uani ? ? Pd PD102 0.34411(5) 0.05571(4) -0.03977(3) 0.0345(4) 1.000 Uani ? ? Pd O101 -0.0794(4) 0.4384(3) -0.0103(3) 0.045(4) 1.000 Uani ? ? O O102 0.3474(4) 0.0495(3) -0.1238(3) 0.032(3) 1.000 Uani ? ? O O103 -0.0947(4) 0.4454(3) 0.1047(3) 0.057(4) 1.000 Uani ? ? O O104 0.0705(4) 0.3756(3) 0.1110(3) 0.051(4) 1.000 Uani ? ? O O105 0.3942(4) -0.0360(3) -0.0238(3) 0.042(3) 1.000 Uani ? ? O O106 0.3487(4) 0.0654(3) 0.0408(3) 0.051(4) 1.000 Uani ? ? O N101 0.1089(5) 0.3502(3) -0.1510(3) 0.033(4) 1.000 Uani ? ? N N102 0.2176(4) 0.2555(4) -0.1796(3) 0.033(4) 1.000 Uani ? ? N N103 0.2309(5) 0.3161(4) -0.2965(3) 0.036(4) 1.000 Uani ? ? N N104 0.1121(5) 0.4066(4) -0.2682(3) 0.034(4) 1.000 Uani ? ? N N105 0.0842(5) 0.3644(4) 0.0008(3) 0.042(4) 1.000 Uani ? ? N N106 0.2920(5) 0.1422(4) -0.0515(3) 0.036(4) 1.000 Uani ? ? N C101 0.0361(5) 0.3894(4) -0.1431(4) 0.031(4) 1.000 Uani ? ? C C102 0.0147(6) 0.3947(4) -0.0842(4) 0.037(5) 1.000 Uani ? ? C C103 0.0772(6) 0.3625(4) -0.0529(4) 0.036(5) 1.000 Uani ? ? C C104 0.1333(6) 0.3285(4) -0.0942(4) 0.033(5) 1.000 Uani ? ? C C105 0.1884(5) 0.2766(4) -0.0787(4) 0.031(4) 1.000 Uani ? ? C C106 0.2241(6) 0.2400(4) -0.1188(4) 0.030(4) 1.000 Uani ? ? C C107 0.2666(6) 0.1746(4) -0.1020(4) 0.034(5) 1.000 Uani ? ? C C108 0.2788(6) 0.1521(4) -0.1550(4) 0.032(5) 1.000 Uani ? ? C C109 0.2512(5) 0.2024(4) -0.2010(4) 0.028(4) 1.000 Uani ? ? C C110 0.2695(6) 0.2011(4) -0.2602(4) 0.032(5) 1.000 Uani ? ? C C111 0.2732(6) 0.2601(4) -0.3062(4) 0.039(5) 1.000 Uani ? ? C C112 0.3282(6) 0.2761(5) -0.3645(4) 0.035(5) 1.000 Uani ? ? C C113 0.3206(6) 0.3403(5) -0.3908(4) 0.035(5) 1.000 Uani ? ? C C114 0.2587(6) 0.3655(5) -0.3503(4) 0.035(5) 1.000 Uani ? ? C C115 0.2189(6) 0.4274(5) -0.3636(4) 0.037(5) 1.000 Uani ? ? C C116 0.1474(6) 0.4437(4) -0.3261(4) 0.033(5) 1.000 Uani ? ? C C117 0.0935(7) 0.4988(5) -0.3427(4) 0.042(5) 1.000 Uani ? ? C C118 0.0203(7) 0.4926(5) -0.2969(4) 0.047(6) 1.000 Uani ? ? C C119 0.0346(6) 0.4367(4) -0.2492(4) 0.039(5) 1.000 Uani ? ? C C120 -0.0083(6) 0.4228(4) -0.1887(4) 0.035(5) 1.000 Uani ? ? C C121 -0.0919(6) 0.4494(4) -0.1659(4) 0.038(5) 1.000 Uani ? ? C C122 -0.1541(6) 0.4678(5) -0.2028(5) 0.050(5) 1.000 Uani ? ? C C123 -0.2339(7) 0.4891(5) -0.1821(5) 0.058(6) 1.000 Uani ? ? C C124 -0.2561(7) 0.4945(6) -0.1236(5) 0.060(7) 1.000 Uani ? ? C C125 -0.1982(8) 0.4783(5) -0.0864(5) 0.052(6) 1.000 Uani ? ? C C126 -0.1161(6) 0.4535(5) -0.1061(4) 0.041(5) 1.000 Uani ? ? C C127 -0.0590(6) 0.4302(5) -0.0652(4) 0.039(5) 1.000 Uani ? ? C C128 0.2999(6) 0.1395(4) -0.2711(4) 0.036(5) 1.000 Uani ? ? C C129 0.3019(6) 0.1260(5) -0.3271(4) 0.037(5) 1.000 Uani ? ? C C130 0.3337(6) 0.0668(5) -0.3376(4) 0.040(5) 1.000 Uani ? ? C C131 0.3649(6) 0.0185(5) -0.2934(4) 0.043(5) 1.000 Uani ? ? C C132 0.3617(6) 0.0288(5) -0.2383(4) 0.039(5) 1.000 Uani ? ? C C133 0.3287(6) 0.0875(4) -0.2252(4) 0.033(5) 1.000 Uani ? ? C C134 0.3188(5) 0.0946(4) -0.1645(4) 0.031(4) 1.000 Uani ? ? C C135 0.2026(6) 0.2552(4) -0.0152(4) 0.030(4) 1.000 Uani ? ? C C136 0.1399(5) 0.2156(4) 0.0289(4) 0.033(4) 1.000 Uani ? ? C C137 0.1484(5) 0.1974(5) 0.0882(4) 0.032(5) 1.000 Uani ? ? C C138 0.2231(6) 0.2183(5) 0.1017(4) 0.039(5) 1.000 Uani ? ? C C139 0.2853(5) 0.2574(4) 0.0592(4) 0.036(5) 1.000 Uani ? ? C C140 0.2727(5) 0.2767(4) -0.0005(4) 0.034(5) 1.000 Uani ? ? C C141 0.2540(6) 0.4770(5) -0.4226(4) 0.036(5) 1.000 Uani ? ? C C142 0.2249(7) 0.4773(5) -0.4742(5) 0.048(6) 1.000 Uani ? ? C C143 0.2655(5) 0.5185(4) -0.5283(3) 0.057(7) 1.000 Uani ? ? C C144 0.3179(7) 0.5695(5) -0.5291(5) 0.047(6) 1.000 Uani ? ? C C145 0.3456(6) 0.5704(5) -0.4788(4) 0.045(6) 1.000 Uani ? ? C C146 0.3137(6) 0.5218(5) -0.4239(4) 0.041(5) 1.000 Uani ? ? C C147 0.0803(6) 0.1575(5) 0.1383(4) 0.042(5) 1.000 Uani ? ? C C148 0.010(1) 0.1372(8) 0.1146(6) 0.12(1) 1.000 Uani ? ? C C149 0.053(1) 0.1917(9) 0.1856(8) 0.17(1) 1.000 Uani ? ? C C150 0.118(1) 0.0906(9) 0.1659(9) 0.13(1) 1.000 Uani ? ? C C151 0.3658(6) 0.2800(5) 0.0743(4) 0.047(5) 1.000 Uani ? ? C C152 0.3699(7) 0.2520(7) 0.1412(6) 0.082(8) 1.000 Uani ? ? C C153 0.4447(8) 0.256(1) 0.0394(7) 0.11(1) 1.000 Uani ? ? C C154 0.3682(8) 0.3534(7) 0.0584(7) 0.110(9) 1.000 Uani ? ? C C155 0.2138 0.5274 -0.5827 0.1013 1.000 Uiso ? ? C C156 0.2100 0.5942 -0.6221 0.20(1) 1.000 Uiso ? ? C C157 0.1220 0.5143 -0.5653 0.19(1) 1.000 Uiso ? ? C C158 0.2123 0.4533 -0.5917 0.19(1) 1.000 Uiso ? ? C C159 0.4131(8) 0.6196(5) -0.4771(5) 0.056(7) 1.000 Uani ? ? C C160 0.436(1) 0.6696(7) -0.5391(7) 0.08(1) 1.000 Uani ? ? C C161 0.4960(7) 0.5823(6) -0.4621(6) 0.071(8) 1.000 Uani ? ? C C162 0.3768(8) 0.6548(6) -0.4311(6) 0.071(8) 1.000 Uani ? ? C C163 -0.1678(7) 0.4671(6) 0.1946(5) 0.076(7) 1.000 Uani ? ? C C164 -0.0912(6) 0.4385(5) 0.1598(4) 0.055(6) 1.000 Uani ? ? C C165 -0.0262(6) 0.4092(5) 0.1896(4) 0.052(6) 1.000 Uani ? ? C C166 0.0477(7) 0.3816(5) 0.1646(4) 0.051(5) 1.000 Uani ? ? C C167 0.1147(7) 0.3549(6) 0.2019(5) 0.064(6) 1.000 Uani ? ? C C168 0.4437(7) -0.1340(6) 0.0315(5) 0.064(7) 1.000 Uani ? ? C C169 0.4146(6) -0.0662(5) 0.0266(4) 0.041(5) 1.000 Uani ? ? C C170 0.4095(6) -0.0388(5) 0.0752(4) 0.041(5) 1.000 Uani ? ? C C171 0.3821(6) 0.0221(5) 0.0792(4) 0.049(6) 1.000 Uani ? ? C C172 0.3892(9) 0.0437(6) 0.1337(5) 0.071(8) 1.000 Uani ? ? C C173 0.456(2) 0.269(2) 0.758(2) 0.15(1) 0.500 Uiso ? ? C CL1 0.4907(8) 0.2212(6) 0.8106(6) 0.168(5) 0.500 Uiso ? ? Cl CL2 0.5337(8) 0.3296(7) 0.7115(7) 0.187(5) 0.500 Uiso ? ? Cl O107 0.1544(7) 0.1229(6) 0.5284(5) 0.118(4) 1.000 Uiso ? ? O C174 0.350(1) 0.239(1) 0.4746(9) 0.142(7) 1.000 Uiso ? ? C O108 0.3256(7) 0.1750(6) 0.5192(6) 0.137(4) 1.000 Uiso ? ? O C175 0.250(2) 0.639(1) 0.891(1) 0.088(9) 0.500 Uiso ? ? C O109 0.221(1) 0.6937(8) 0.8477(7) 0.071(5) 0.500 Uiso ? ? O C176 0.358(2) 0.395(1) 0.814(1) 0.091(9) 0.500 Uiso ? ? C O110 0.367(1) 0.451(1) 0.747(1) 0.145(9) 0.500 Uiso ? ? O O111 0.355(1) 0.656(1) 0.926(1) 0.140(9) 0.500 Uiso ? ? O C177 0.488(2) 0.859(2) 0.453(2) 0.13(1) 0.500 Uiso ? ? C O112 0.451(2) 0.854(1) 0.398(1) 0.145(9) 0.500 Uiso ? ? O C178 0.530(2) 0.132(2) 0.436(2) 0.14(1) 0.500 Uiso ? ? C O113 0.493(2) 0.072(2) 0.480(2) 0.24(2) 0.500 Uiso ? ? O H1 0.2440 -0.2611 -0.3584 0.0542 1.000 Uiso calc C12 H H2 0.3833 -0.2495 -0.3313 0.0529 1.000 Uiso calc C13 H H3 0.4509 -0.1633 -0.1538 0.0460 1.000 Uiso calc C17 H H4 0.3548 -0.1202 -0.0766 0.0451 1.000 Uiso calc C18 H H5 0.2335 -0.1443 -0.0089 0.0473 1.000 Uiso calc C22 H H6 0.2075 -0.1344 0.0897 0.0519 1.000 Uiso calc C23 H H7 0.1342 -0.0418 0.1107 0.0649 1.000 Uiso calc C24 H H8 0.0958 0.0428 0.0336 0.0523 1.000 Uiso calc C25 H H9 0.1108 -0.2993 -0.3153 0.0574 1.000 Uiso calc C29 H H10 0.0254 -0.3583 -0.3518 0.0610 1.000 Uiso calc C30 H H11 -0.0671 -0.3033 -0.4139 0.0651 1.000 Uiso calc C31 H H12 -0.0845 -0.1908 -0.4331 0.0495 1.000 Uiso calc C32 H H13 0.1113 0.1629 -0.3566 0.0443 1.000 Uiso calc C36 H H14 -0.1244 0.2465 -0.3511 0.0463 1.000 Uiso calc C38 H H15 -0.1033 0.0587 -0.2547 0.0412 1.000 Uiso calc C40 H H16 0.5182 -0.1066 -0.2832 0.0531 1.000 Uiso calc C42 H H17 0.6912 -0.2483 -0.3092 0.0670 1.000 Uiso calc C44 H H18 0.4372 -0.2944 -0.2378 0.0507 1.000 Uiso calc C46 H H19 0.0511 0.3706 -0.3884 0.0824 1.000 Uiso calc C48 H H20 -0.0336 0.3359 -0.3497 0.0824 1.000 Uiso calc C48 H H21 0.0533 0.3153 -0.3296 0.0824 1.000 Uiso calc C48 H H22 0.0205 0.3445 -0.4791 0.0854 1.000 Uiso calc C49 H H23 0.0026 0.2724 -0.4764 0.0854 1.000 Uiso calc C49 H H24 -0.0646 0.3105 -0.4402 0.0854 1.000 Uiso calc C49 H H25 0.1544 0.3181 -0.4494 0.1095 1.000 Uiso calc C50 H H26 0.1650 0.2623 -0.3926 0.1095 1.000 Uiso calc C50 H H27 0.1444 0.2454 -0.4482 0.1095 1.000 Uiso calc C50 H H28 -0.3177 0.0858 -0.2871 0.0824 1.000 Uiso calc C52 H H29 -0.2425 0.1011 -0.3430 0.0824 1.000 Uiso calc C52 H H30 -0.2297 0.0502 -0.2838 0.0824 1.000 Uiso calc C52 H H31 -0.3354 0.2003 -0.2908 0.0730 1.000 Uiso calc C53 H H32 -0.2581 0.2431 -0.2934 0.0730 1.000 Uiso calc C53 H H33 -0.2625 0.2171 -0.3481 0.0730 1.000 Uiso calc C53 H H34 -0.3076 0.1254 -0.1955 0.0877 1.000 Uiso calc C54 H H35 -0.2191 0.0905 -0.1927 0.0877 1.000 Uiso calc C54 H H36 -0.2273 0.1651 -0.1980 0.0877 1.000 Uiso calc C54 H H37 0.7085 -0.0212 -0.3472 0.2150 1.000 Uiso calc C56 H H38 0.6168 -0.0374 -0.3524 0.2150 1.000 Uiso calc C56 H H39 0.6389 -0.0475 -0.2893 0.2150 1.000 Uiso calc C56 H H40 0.8043 -0.1015 -0.3139 0.2028 1.000 Uiso calc C57 H H41 0.7387 -0.1313 -0.2546 0.2028 1.000 Uiso calc C57 H H42 0.7833 -0.1759 -0.2945 0.2028 1.000 Uiso calc C57 H H43 0.7725 -0.0917 -0.4102 0.1244 1.000 Uiso calc C58 H H44 0.7484 -0.1655 -0.3928 0.1244 1.000 Uiso calc C58 H H45 0.6831 -0.1121 -0.4161 0.1244 1.000 Uiso calc C58 H H46 0.5749 -0.4415 -0.2052 0.1346 1.000 Uiso calc C60 H H47 0.5983 -0.3831 -0.1838 0.1346 1.000 Uiso calc C60 H H48 0.5054 -0.3897 -0.1926 0.1346 1.000 Uiso calc C60 H H49 0.6905 -0.4158 -0.2889 0.1435 1.000 Uiso calc C61 H H50 0.7022 -0.3451 -0.3315 0.1435 1.000 Uiso calc C61 H H51 0.7148 -0.3591 -0.2655 0.1435 1.000 Uiso calc C61 H H52 0.5456 -0.4219 -0.3099 0.1460 1.000 Uiso calc C62 H H53 0.4759 -0.3704 -0.2967 0.1460 1.000 Uiso calc C62 H H54 0.5520 -0.3507 -0.3517 0.1460 1.000 Uiso calc C62 H H55 -0.1674 0.2962 0.0024 0.0701 1.000 Uiso calc C63 H H56 -0.1378 0.2279 0.0372 0.0701 1.000 Uiso calc C63 H H57 -0.0742 0.2866 0.0140 0.0701 1.000 Uiso calc C63 H H58 -0.2031 0.3336 -0.1879 0.0984 1.000 Uiso calc C67 H H59 -0.1205 0.3355 -0.2374 0.0984 1.000 Uiso calc C67 H H60 -0.1851 0.2779 -0.2199 0.0984 1.000 Uiso calc C67 H H61 -0.2324 0.2289 -0.5176 0.0794 1.000 Uiso calc C68 H H62 -0.2121 0.2155 -0.4536 0.0794 1.000 Uiso calc C68 H H63 -0.1384 0.2347 -0.5103 0.0794 1.000 Uiso calc C68 H H64 -0.2927 0.0605 -0.5839 0.0751 1.000 Uiso calc C72 H H65 -0.2190 0.0118 -0.5972 0.0751 1.000 Uiso calc C72 H H66 -0.2940 -0.0104 -0.5418 0.0751 1.000 Uiso calc C72 H H67 0.3645 0.2461 -0.3818 0.0529 1.000 Uiso calc C112 H H68 0.3511 0.3642 -0.4294 0.0539 1.000 Uiso calc C113 H H69 0.1053 0.5337 -0.3787 0.0628 1.000 Uiso calc C117 H H70 -0.0294 0.5200 -0.2972 0.0686 1.000 Uiso calc C118 H H71 -0.1394 0.4650 -0.2433 0.0631 1.000 Uiso calc C122 H H72 -0.2745 0.5004 -0.2077 0.0795 1.000 Uiso calc C123 H H73 -0.3120 0.5095 -0.1091 0.0830 1.000 Uiso calc C124 H H74 -0.2135 0.4839 -0.0468 0.0805 1.000 Uiso calc C125 H H75 0.2810 0.1581 -0.3581 0.0516 1.000 Uiso calc C129 H H76 0.3342 0.0592 -0.3756 0.0521 1.000 Uiso calc C130 H H77 0.3880 -0.0213 -0.3015 0.0560 1.000 Uiso calc C131 H H78 0.3823 -0.0044 -0.2080 0.0534 1.000 Uiso calc C132 H H79 0.0915 0.2013 0.0180 0.0434 1.000 Uiso calc C136 H H80 0.2305 0.2046 0.1423 0.0545 1.000 Uiso calc C138 H H81 0.3132 0.3051 -0.0310 0.0451 1.000 Uiso calc C140 H H82 0.1785 0.4501 -0.4724 0.0672 1.000 Uiso calc C142 H H83 0.3342 0.6037 -0.5652 0.0745 1.000 Uiso calc C144 H H84 0.3338 0.5205 -0.3884 0.0595 1.000 Uiso calc C146 H H85 0.0098 0.1663 0.2168 0.2381 1.000 Uiso calc C149 H H86 0.1006 0.1974 0.2018 0.2381 1.000 Uiso calc C149 H H87 0.0292 0.2334 0.1688 0.2381 1.000 Uiso calc C149 H H88 -0.0311 0.1123 0.1472 0.1849 1.000 Uiso calc C148 H H89 -0.0166 0.1751 0.0933 0.1849 1.000 Uiso calc C148 H H90 0.0336 0.1112 0.0880 0.1849 1.000 Uiso calc C148 H H91 0.0753 0.0655 0.1973 0.1877 1.000 Uiso calc C150 H H92 0.1359 0.0681 0.1356 0.1877 1.000 Uiso calc C150 H H93 0.1661 0.0967 0.1819 0.1877 1.000 Uiso calc C150 H H94 0.4206 0.2672 0.1485 0.1027 1.000 Uiso calc C152 H H95 0.3206 0.2660 0.1655 0.1027 1.000 Uiso calc C152 H H96 0.3709 0.2054 0.1510 0.1027 1.000 Uiso calc C152 H H97 0.4183 0.3669 0.0679 0.1396 1.000 Uiso calc C154 H H98 0.3696 0.3709 0.0164 0.1396 1.000 Uiso calc C154 H H99 0.3183 0.3691 0.0808 0.1396 1.000 Uiso calc C154 H H100 0.4946 0.2697 0.0488 0.1726 1.000 Uiso calc C153 H H101 0.4438 0.2090 0.0498 0.1726 1.000 Uiso calc C153 H H102 0.4461 0.2727 -0.0026 0.1726 1.000 Uiso calc C153 H H103 0.4776 0.6997 -0.5381 0.1369 1.000 Uiso calc C160 H H104 0.4597 0.6473 -0.5688 0.1369 1.000 Uiso calc C160 H H105 0.3858 0.6929 -0.5489 0.1369 1.000 Uiso calc C160 H H106 0.5370 0.6127 -0.4611 0.0989 1.000 Uiso calc C161 H H107 0.4824 0.5510 -0.4238 0.0989 1.000 Uiso calc C161 H H108 0.5194 0.5604 -0.4921 0.0989 1.000 Uiso calc C161 H H109 0.4183 0.6849 -0.4303 0.0982 1.000 Uiso calc C162 H H110 0.3265 0.6782 -0.4410 0.0982 1.000 Uiso calc C162 H H111 0.3623 0.6241 -0.3926 0.0982 1.000 Uiso calc C162 H H112 -0.1611 0.4603 0.2350 0.0949 1.000 Uiso calc C163 H H113 -0.1715 0.5129 0.1762 0.0949 1.000 Uiso calc C163 H H114 -0.2190 0.4461 0.1945 0.0949 1.000 Uiso calc C163 H H115 0.0954 0.3602 0.2413 0.0821 1.000 Uiso calc C167 H H116 0.1236 0.3095 0.2044 0.0821 1.000 Uiso calc C167 H H117 0.1673 0.3780 0.1835 0.0821 1.000 Uiso calc C167 H H118 0.4575 -0.1528 0.0700 0.0814 1.000 Uiso calc C168 H H119 0.3991 -0.1588 0.0266 0.0814 1.000 Uiso calc C168 H H120 0.4934 -0.1345 0.0009 0.0814 1.000 Uiso calc C168 H H121 0.4145 0.0095 0.1605 0.1016 1.000 Uiso calc C172 H H122 0.4243 0.0819 0.1214 0.1016 1.000 Uiso calc C172 H H123 0.3334 0.0535 0.1537 0.1016 1.000 Uiso calc C172 H H124 -0.1813 0.3032 -0.0917 0.0599 1.000 Uiso calc C65 H H125 -0.2587 0.1382 -0.5430 0.0585 1.000 Uiso calc C70 H H126 -0.0336 0.4082 0.2310 0.0671 1.000 Uiso calc C165 H H127 0.4275 -0.0666 0.1098 0.0574 1.000 Uiso calc C170 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol NI1 0.0295(5) 0.0256(5) 0.0235(5) 0.0047(4) -0.0062(4) -0.0102(4) Ni PD1 0.0466(4) 0.0296(3) 0.0318(3) 0.0056(3) -0.0070(3) -0.0162(3) Pd PD2 0.0341(3) 0.0397(4) 0.0250(3) 0.0048(3) -0.0094(3) -0.0102(3) Pd O1 0.045(3) 0.039(3) 0.032(3) 0.010(3) -0.009(3) -0.020(2) O O2 0.035(3) 0.040(3) 0.032(3) 0.001(3) -0.010(2) -0.017(2) O O3 0.049(3) 0.043(3) 0.038(3) 0.007(3) -0.002(3) -0.024(2) O O4 0.071(4) 0.035(3) 0.040(3) 0.012(3) -0.016(3) -0.014(3) O O5 0.038(3) 0.056(4) 0.035(3) -0.001(3) -0.011(2) -0.018(3) O O6 0.048(3) 0.037(3) 0.037(3) 0.012(3) -0.011(3) -0.007(3) O N1 0.033(3) 0.025(4) 0.024(3) 0.003(3) -0.006(3) -0.007(3) N N2 0.030(3) 0.027(4) 0.024(3) 0.003(3) -0.006(3) -0.010(3) N N3 0.039(4) 0.031(4) 0.027(3) 0.009(3) -0.011(3) -0.017(3) N N4 0.030(3) 0.024(3) 0.029(3) 0.006(3) -0.006(3) -0.011(3) N N5 0.045(4) 0.026(4) 0.034(4) 0.004(3) -0.002(3) -0.016(3) N N6 0.041(4) 0.042(4) 0.025(3) 0.015(3) -0.017(3) -0.008(3) N C1 0.037(4) 0.030(4) 0.023(4) -0.003(4) -0.003(3) -0.012(3) C C2 0.035(4) 0.029(4) 0.034(4) 0.003(4) -0.008(3) -0.015(3) C C3 0.026(4) 0.033(4) 0.028(4) -0.002(4) -0.005(3) -0.013(3) C C4 0.023(4) 0.026(4) 0.034(4) -0.003(3) -0.004(3) -0.009(3) C C5 0.024(4) 0.029(4) 0.031(4) -0.001(3) -0.004(3) -0.011(3) C C6 0.030(4) 0.029(4) 0.018(4) 0.003(4) -0.005(3) -0.007(3) C C7 0.025(4) 0.041(5) 0.022(4) -0.001(4) 0.001(3) -0.015(3) C C8 0.027(4) 0.030(4) 0.021(4) -0.002(3) -0.001(3) -0.008(3) C C9 0.032(4) 0.033(5) 0.022(4) -0.001(4) 0.000(3) -0.011(3) C C10 0.032(4) 0.039(5) 0.025(4) 0.005(4) -0.004(3) -0.012(3) C C11 0.040(4) 0.032(4) 0.024(4) 0.012(4) -0.007(3) -0.012(3) C C12 0.067(6) 0.037(5) 0.028(4) 0.017(4) -0.017(4) -0.018(3) C C13 0.051(5) 0.044(5) 0.033(4) 0.024(4) -0.021(4) -0.016(4) C C14 0.034(4) 0.031(5) 0.029(4) 0.009(4) -0.007(3) -0.011(3) C C15 0.028(4) 0.024(4) 0.035(5) 0.006(4) -0.007(4) -0.004(4) C C16 0.030(4) 0.025(4) 0.035(4) 0.002(3) -0.006(3) -0.012(3) C C17 0.040(5) 0.027(5) 0.037(5) 0.005(4) -0.011(4) -0.003(4) C C18 0.039(4) 0.037(5) 0.029(4) 0.003(4) -0.011(4) -0.008(4) C C19 0.034(4) 0.030(5) 0.025(4) 0.003(4) -0.005(3) -0.007(3) C C20 0.035(4) 0.024(4) 0.026(4) -0.002(4) -0.006(3) -0.008(3) C C21 0.037(4) 0.038(5) 0.024(4) -0.005(4) -0.011(3) -0.006(3) C C22 0.042(5) 0.035(5) 0.036(4) -0.002(4) -0.010(4) -0.014(4) C C23 0.057(5) 0.034(5) 0.030(4) -0.002(4) -0.014(4) -0.007(4) C C24 0.070(6) 0.056(6) 0.027(5) -0.002(5) -0.010(4) -0.015(4) C C25 0.059(5) 0.037(5) 0.031(4) 0.008(4) -0.010(4) -0.020(3) C C26 0.035(4) 0.038(5) 0.031(4) -0.003(4) -0.008(3) -0.013(3) C C27 0.032(4) 0.034(4) 0.032(4) 0.001(4) -0.006(3) -0.020(3) C C28 0.045(5) 0.031(4) 0.022(4) -0.001(4) -0.004(4) -0.012(3) C C29 0.060(6) 0.045(6) 0.027(4) 0.007(5) -0.008(4) -0.011(4) C C30 0.079(6) 0.026(5) 0.042(5) -0.007(4) -0.013(4) -0.017(4) C C31 0.071(6) 0.049(5) 0.037(5) -0.016(5) -0.006(4) -0.023(4) C C32 0.038(5) 0.046(5) 0.032(4) -0.011(4) -0.005(4) -0.012(4) C C33 0.032(4) 0.036(4) 0.024(4) 0.001(4) -0.000(3) -0.018(3) C C34 0.028(4) 0.033(5) 0.025(4) 0.002(4) 0.001(3) -0.010(3) C C35 0.043(5) 0.032(5) 0.029(4) 0.011(4) -0.009(4) -0.011(3) C C36 0.045(5) 0.028(5) 0.028(4) -0.001(4) -0.005(4) -0.006(4) C C37 0.051(5) 0.024(5) 0.032(5) 0.001(4) -0.012(4) 0.000(4) C C38 0.044(5) 0.032(5) 0.032(4) 0.011(4) -0.012(4) -0.010(4) C C39 0.041(5) 0.038(5) 0.023(4) 0.010(4) -0.008(3) -0.011(3) C C40 0.040(4) 0.024(4) 0.030(4) -0.002(4) -0.004(4) -0.008(3) C C41 0.036(4) 0.036(5) 0.033(4) 0.012(4) -0.004(4) -0.015(4) C C42 0.048(5) 0.044(5) 0.035(5) 0.004(4) -0.010(4) -0.018(4) C C43 0.039(5) 0.073(7) 0.046(5) 0.008(5) -0.011(4) -0.021(5) C C44 0.028(4) 0.078(7) 0.054(6) 0.014(5) -0.006(4) -0.032(5) C C45 0.065(6) 0.055(6) 0.041(5) 0.032(5) -0.024(4) -0.026(4) C C46 0.046(5) 0.037(5) 0.038(5) 0.011(4) -0.016(4) -0.015(4) C C47 0.059(5) 0.029(5) 0.044(5) 0.004(5) -0.016(4) -0.003(4) C C48 0.099(7) 0.036(6) 0.064(6) -0.010(5) -0.034(5) -0.012(5) C C49 0.112(9) 0.041(6) 0.038(6) 0.001(6) -0.016(6) -0.003(5) C C50 0.069(7) 0.045(7) 0.11(1) -0.003(6) 0.005(8) 0.005(8) C C51 0.038(5) 0.042(5) 0.043(5) 0.011(4) -0.002(4) -0.007(4) C C52 0.045(6) 0.075(8) 0.074(7) 0.005(5) -0.017(5) -0.025(6) C C53 0.041(5) 0.064(7) 0.055(6) 0.013(5) -0.010(5) -0.005(6) C C54 0.051(6) 0.085(8) 0.048(7) 0.011(6) 0.016(5) -0.010(6) C C55 0.038(5) 0.088(8) 0.084(8) -0.017(5) -0.011(5) -0.026(6) C C56 0.10(1) 0.09(1) 0.30(2) -0.048(8) 0.00(1) -0.06(1) C C57 0.119(9) 0.25(2) 0.09(1) -0.108(9) -0.048(7) 0.00(1) C C58 0.081(8) 0.14(1) 0.060(8) -0.045(8) -0.001(7) -0.019(8) C C59 0.096(7) 0.044(6) 0.063(7) 0.030(6) -0.033(6) -0.017(5) C C60 0.12(1) 0.045(7) 0.14(1) 0.039(7) -0.032(9) -0.020(8) C C61 0.105(7) 0.119(8) 0.12(1) 0.094(6) -0.039(7) -0.054(7) C C62 0.18(1) 0.064(7) 0.140(9) 0.029(8) -0.087(8) -0.068(5) C C63 0.057(6) 0.054(6) 0.054(6) -0.001(5) -0.002(5) -0.028(4) C C64 0.056(6) 0.032(5) 0.044(5) -0.006(4) 0.009(5) -0.018(4) C C65 0.056(5) 0.032(5) 0.054(6) 0.013(4) -0.009(5) -0.021(4) C C66 0.063(6) 0.027(5) 0.050(5) 0.006(4) -0.020(4) -0.013(4) C C67 0.114(8) 0.041(6) 0.095(7) 0.023(6) -0.047(6) -0.042(5) C C68 0.058(6) 0.069(7) 0.051(6) 0.024(5) -0.019(5) -0.006(6) C C69 0.043(5) 0.041(5) 0.030(5) 0.013(4) -0.005(4) -0.004(4) C C70 0.042(5) 0.054(6) 0.038(5) 0.011(5) -0.019(4) -0.006(5) C C71 0.029(4) 0.054(6) 0.033(5) -0.002(4) -0.008(4) -0.008(4) C C72 0.051(6) 0.083(8) 0.041(5) -0.006(5) -0.015(4) -0.014(5) C NI2 0.0510(6) 0.0251(6) 0.0221(5) -0.0022(5) -0.0009(5) -0.0065(4) Ni PD101 0.0623(5) 0.0363(4) 0.0312(3) -0.0034(3) 0.0027(3) -0.0185(3) Pd PD102 0.0493(4) 0.0305(4) 0.0274(3) -0.0036(3) -0.0069(3) -0.0070(3) Pd O101 0.072(4) 0.033(3) 0.038(3) 0.004(3) 0.002(3) -0.019(3) O O102 0.056(3) 0.024(3) 0.025(3) -0.002(3) -0.008(3) -0.006(2) O O103 0.068(4) 0.053(4) 0.053(4) 0.000(3) 0.001(3) -0.034(3) O O104 0.071(4) 0.051(4) 0.036(3) 0.001(3) -0.006(3) -0.028(2) O O105 0.046(3) 0.039(3) 0.041(3) 0.003(3) -0.016(3) -0.015(3) O O106 0.082(4) 0.042(4) 0.039(3) 0.010(3) -0.024(3) -0.018(3) O N101 0.046(4) 0.027(4) 0.030(4) -0.007(3) 0.003(3) -0.010(3) N N102 0.042(4) 0.032(4) 0.027(4) -0.007(3) 0.001(3) -0.009(3) N N103 0.049(4) 0.037(4) 0.025(4) -0.008(3) -0.001(3) -0.011(3) N N104 0.060(4) 0.024(4) 0.027(4) -0.001(3) -0.008(3) -0.005(3) N N105 0.075(5) 0.039(4) 0.025(4) -0.007(4) -0.002(4) -0.015(3) N N106 0.056(4) 0.031(4) 0.028(4) -0.005(4) -0.009(3) -0.003(3) N C101 0.036(4) 0.024(4) 0.034(5) -0.006(4) 0.002(4) -0.006(4) C C102 0.052(5) 0.029(5) 0.032(5) 0.002(4) 0.002(4) -0.008(4) C C103 0.058(6) 0.028(5) 0.028(5) -0.010(4) 0.009(4) -0.010(4) C C104 0.053(5) 0.033(5) 0.021(4) -0.005(4) -0.001(4) -0.007(4) C C105 0.036(4) 0.026(4) 0.032(4) -0.009(4) 0.003(4) -0.008(3) C C106 0.051(5) 0.027(4) 0.021(4) -0.007(4) -0.004(4) -0.006(3) C C107 0.045(5) 0.032(5) 0.027(4) -0.010(4) -0.002(4) -0.007(4) C C108 0.061(5) 0.029(5) 0.018(4) -0.010(4) 0.005(4) -0.007(3) C C109 0.046(5) 0.023(4) 0.021(4) -0.005(4) -0.001(4) -0.006(3) C C110 0.051(5) 0.026(4) 0.024(4) -0.003(4) 0.000(4) -0.008(3) C C111 0.050(5) 0.038(5) 0.032(4) 0.004(4) -0.010(4) -0.018(3) C C112 0.054(5) 0.037(5) 0.022(4) 0.002(4) 0.009(4) -0.006(4) C C113 0.049(5) 0.039(6) 0.021(5) -0.003(5) 0.007(4) 0.005(4) C C114 0.076(6) 0.034(5) 0.016(4) -0.008(5) 0.002(4) -0.006(4) C C115 0.066(6) 0.031(5) 0.025(4) -0.015(4) -0.004(4) -0.002(4) C C116 0.050(5) 0.023(5) 0.030(5) -0.003(4) -0.000(4) -0.004(4) C C117 0.078(7) 0.027(5) 0.035(5) -0.005(5) 0.002(5) -0.010(4) C C118 0.094(7) 0.028(5) 0.038(5) 0.009(5) -0.018(5) -0.011(4) C C119 0.062(5) 0.027(5) 0.036(5) 0.007(4) -0.014(4) -0.013(4) C C120 0.061(6) 0.022(4) 0.031(5) -0.008(4) -0.000(4) -0.007(4) C C121 0.058(6) 0.025(5) 0.039(5) 0.009(4) -0.003(4) -0.010(4) C C122 0.050(5) 0.050(6) 0.050(5) 0.016(5) -0.013(4) -0.022(4) C C123 0.098(7) 0.040(6) 0.049(6) 0.023(6) -0.026(5) -0.014(5) C C124 0.068(6) 0.049(7) 0.064(7) 0.020(5) -0.007(6) -0.007(6) C C125 0.097(8) 0.036(6) 0.041(6) 0.008(6) 0.008(6) -0.010(5) C C126 0.060(6) 0.027(5) 0.042(5) 0.008(4) 0.001(5) -0.012(4) C C127 0.059(6) 0.030(5) 0.034(5) 0.000(4) 0.000(4) -0.011(4) C C128 0.058(5) 0.028(5) 0.030(5) -0.010(4) 0.003(4) -0.007(4) C C129 0.057(5) 0.031(5) 0.028(4) -0.005(4) -0.008(4) -0.004(4) C C130 0.050(5) 0.047(5) 0.029(4) -0.000(4) -0.001(4) -0.023(3) C C131 0.055(5) 0.041(5) 0.035(5) 0.001(4) -0.003(4) -0.018(4) C C132 0.054(5) 0.037(5) 0.029(5) 0.002(4) -0.001(4) -0.010(4) C C133 0.048(5) 0.028(5) 0.027(4) -0.005(4) -0.001(4) -0.010(3) C C134 0.041(5) 0.026(4) 0.027(4) -0.011(4) 0.000(4) -0.011(3) C C135 0.053(5) 0.022(4) 0.023(4) 0.000(4) -0.002(4) -0.007(3) C C136 0.037(4) 0.036(5) 0.028(4) -0.004(4) -0.003(4) -0.012(3) C C137 0.043(5) 0.037(5) 0.021(4) -0.010(4) 0.001(4) -0.004(4) C C138 0.063(6) 0.035(5) 0.027(4) -0.002(5) -0.005(4) -0.010(4) C C139 0.040(5) 0.036(5) 0.033(4) -0.004(4) 0.001(4) -0.016(3) C C140 0.034(4) 0.034(5) 0.035(5) -0.007(4) 0.001(4) -0.011(4) C C141 0.064(6) 0.027(5) 0.027(5) -0.001(4) -0.002(4) -0.006(4) C C142 0.070(6) 0.040(6) 0.038(5) 0.005(5) -0.015(5) 0.002(5) C C143 0.094(8) 0.062(7) 0.032(5) 0.003(6) -0.015(5) -0.005(5) C C144 0.094(8) 0.035(6) 0.031(5) 0.009(6) -0.002(5) 0.000(5) C C145 0.065(6) 0.043(6) 0.032(5) -0.008(5) 0.011(5) -0.010(4) C C146 0.068(6) 0.032(5) 0.032(5) -0.001(5) -0.001(5) -0.006(4) C C147 0.059(5) 0.035(5) 0.036(5) -0.014(4) -0.013(4) -0.009(4) C C148 0.19(1) 0.19(1) 0.048(8) -0.147(7) 0.035(8) -0.035(7) C C149 0.21(1) 0.20(1) 0.12(1) -0.150(9) 0.125(9) -0.093(9) C C150 0.16(1) 0.09(1) 0.13(2) -0.01(1) 0.00(1) 0.03(1) C C151 0.041(5) 0.058(6) 0.043(5) -0.006(4) -0.009(4) -0.021(4) C C152 0.076(7) 0.098(9) 0.074(7) -0.004(7) -0.039(5) -0.024(6) C C153 0.046(7) 0.28(2) 0.112(9) 0.016(9) -0.025(6) -0.117(8) C C154 0.130(8) 0.085(9) 0.121(9) -0.049(6) -0.077(6) -0.002(7) C C159 0.088(7) 0.035(6) 0.057(7) -0.016(5) 0.007(6) -0.014(5) C C160 0.17(1) 0.046(8) 0.067(9) -0.034(8) 0.025(9) 0.008(7) C C161 0.067(7) 0.052(7) 0.10(1) -0.020(6) 0.003(7) -0.018(6) C C162 0.096(8) 0.049(7) 0.076(8) -0.004(6) 0.004(7) -0.023(6) C C163 0.068(7) 0.100(7) 0.065(6) 0.000(6) 0.002(5) -0.058(5) C C164 0.063(6) 0.056(5) 0.048(5) -0.014(5) 0.013(5) -0.038(4) C C165 0.060(6) 0.060(6) 0.040(5) -0.010(5) 0.001(5) -0.028(4) C C166 0.079(6) 0.042(5) 0.040(5) -0.015(5) -0.012(4) -0.021(4) C C167 0.078(7) 0.074(7) 0.045(5) -0.002(6) -0.005(5) -0.034(4) C C168 0.066(6) 0.052(7) 0.074(7) 0.011(5) -0.031(5) -0.015(5) C C169 0.036(5) 0.038(5) 0.049(5) -0.005(4) -0.009(4) -0.009(4) C C170 0.052(5) 0.051(6) 0.027(5) -0.005(5) -0.010(4) -0.002(4) C C171 0.067(6) 0.045(6) 0.039(5) -0.012(5) -0.016(4) -0.009(4) C C172 0.14(1) 0.063(8) 0.041(6) 0.015(7) -0.032(6) -0.017(5) C # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag NI1 N1 1.910(7) . . ? NI1 N2 1.893(7) . . ? NI1 N3 1.914(8) . . ? NI1 N4 1.907(7) . . ? PD1 O1 1.994(6) . . ? PD1 O3 2.005(7) . . ? PD1 O4 1.986(6) . . ? PD1 N5 1.965(8) . . ? PD2 O2 1.993(6) . . ? PD2 O5 1.997(7) . . ? PD2 O6 1.987(6) . . ? PD2 N6 1.970(8) . . ? O1 C27 1.29(1) . . ? O2 C34 1.28(1) . . ? O3 C64 1.26(1) . . ? O4 C66 1.29(1) . . ? O5 C71 1.28(1) . . ? O6 C69 1.30(1) . . ? N1 C1 1.38(1) . . ? N1 C4 1.37(1) . . ? N2 C6 1.37(1) . . ? N2 C9 1.40(1) . . ? N3 C11 1.38(1) . . ? N3 C14 1.37(1) . . ? N4 C16 1.40(1) . . ? N4 C19 1.36(1) . . ? N5 C3 1.31(1) . . ? N6 C7 1.31(1) . . ? C1 C2 1.40(1) . . ? C1 C20 1.40(1) . . ? C2 C3 1.40(1) . . ? C2 C27 1.39(1) . . ? C3 C4 1.49(1) . . ? C4 C5 1.39(1) . . ? C5 C6 1.39(1) . . ? C5 C35 1.53(1) . . ? C6 C7 1.50(1) . . ? C7 C8 1.45(1) . . ? C8 C9 1.41(1) . . ? C8 C34 1.39(1) . . ? C9 C10 1.36(1) . . ? C10 C11 1.42(1) . . ? C10 C28 1.43(1) . . ? C11 C12 1.43(1) . . ? C12 C13 1.35(1) . . ? C13 C14 1.43(1) . . ? C14 C15 1.40(1) . . ? C15 C16 1.35(1) . . ? C15 C41 1.51(1) . . ? C16 C17 1.40(1) . . ? C16 C19 2.20(1) . . ? C17 C18 1.34(1) . . ? C18 C19 1.43(1) . . ? C19 C20 1.43(1) . . ? C20 C21 1.47(1) . . ? C21 C22 1.42(1) . . ? C21 C26 1.39(1) . . ? C22 C23 1.39(1) . . ? C23 C24 1.38(1) . . ? C24 C25 1.38(1) . . ? C25 C26 1.40(1) . . ? C26 C27 1.48(1) . . ? C28 C29 1.40(1) . . ? C28 C33 1.44(1) . . ? C29 C30 1.40(2) . . ? C30 C31 1.38(1) . . ? C31 C32 1.37(1) . . ? C32 C33 1.41(1) . . ? C33 C34 1.47(1) . . ? C35 C36 1.39(1) . . ? C35 C40 1.43(1) . . ? C36 C37 1.39(1) . . ? C37 C38 1.40(1) . . ? C37 C47 1.50(1) . . ? C38 C39 1.39(1) . . ? C39 C40 1.38(1) . . ? C39 C51 1.53(1) . . ? C41 C42 1.40(1) . . ? C41 C46 1.35(1) . . ? C42 C43 1.39(1) . . ? C43 C44 1.39(2) . . ? C43 C55 1.52(1) . . ? C44 C45 1.36(1) . . ? C45 C46 1.48(1) . . ? C45 C59 1.56(2) . . ? C47 C48 1.52(2) . . ? C47 C49 1.55(2) . . ? C47 C50 1.51(1) . . ? C51 C52 1.53(2) . . ? C51 C53 1.54(1) . . ? C51 C54 1.53(2) . . ? C55 C56 1.53(2) . . ? C55 C57 1.48(2) . . ? C55 C58 1.52(2) . . ? C59 C60 1.48(2) . . ? C59 C61 1.49(2) . . ? C59 C62 1.56(2) . . ? C63 C64 1.52(2) . . ? C64 C65 1.39(1) . . ? C65 C66 1.37(2) . . ? C66 C67 1.48(2) . . ? C68 C69 1.49(2) . . ? C69 C70 1.37(2) . . ? C70 C71 1.38(2) . . ? C71 C72 1.51(2) . . ? NI2 N101 1.887(8) . . ? NI2 N102 1.891(7) . . ? NI2 N103 1.909(7) . . ? NI2 N104 1.920(7) . . ? PD101 O101 2.011(7) . . ? PD101 O103 2.002(7) . . ? PD101 O104 1.986(7) . . ? PD101 N105 1.972(8) . . ? PD102 O102 2.009(6) . . ? PD102 O105 2.021(6) . . ? PD102 O106 1.981(7) . . ? PD102 N106 1.936(7) . . ? O101 C127 1.32(1) . . ? O102 C134 1.29(1) . . ? O103 C164 1.28(1) . . ? O104 C166 1.28(1) . . ? O105 C169 1.28(1) . . ? O106 C171 1.27(1) . . ? N101 C101 1.39(1) . . ? N101 C104 1.42(1) . . ? N102 C106 1.40(1) . . ? N102 C109 1.39(1) . . ? N103 C111 1.38(1) . . ? N103 C114 1.41(1) . . ? N104 C116 1.39(1) . . ? N104 C119 1.40(1) . . ? N105 C103 1.30(1) . . ? N106 C107 1.33(1) . . ? C101 C102 1.39(1) . . ? C101 C120 1.41(1) . . ? C102 C103 1.39(1) . . ? C102 C127 1.41(1) . . ? C103 C104 1.48(1) . . ? C104 C105 1.38(1) . . ? C105 C106 1.39(1) . . ? C105 C135 1.50(1) . . ? C106 C107 1.49(1) . . ? C107 C108 1.43(1) . . ? C108 C109 1.42(1) . . ? C108 C134 1.39(1) . . ? C109 C110 1.37(1) . . ? C110 C111 1.40(1) . . ? C110 C128 1.44(1) . . ? C111 C112 1.42(1) . . ? C112 C113 1.34(1) . . ? C113 C114 1.41(1) . . ? C114 C115 1.40(1) . . ? C115 C116 1.37(1) . . ? C115 C141 1.51(1) . . ? C116 C117 1.42(1) . . ? C117 C118 1.39(1) . . ? C118 C119 1.43(1) . . ? C119 C120 1.40(1) . . ? C120 C121 1.46(1) . . ? C121 C122 1.42(1) . . ? C121 C126 1.41(1) . . ? C122 C123 1.35(1) . . ? C123 C124 1.38(2) . . ? C124 C125 1.36(2) . . ? C125 C126 1.41(1) . . ? C126 C127 1.43(1) . . ? C128 C129 1.42(1) . . ? C128 C133 1.44(1) . . ? C129 C130 1.39(1) . . ? C130 C131 1.39(1) . . ? C131 C132 1.36(2) . . ? C132 C133 1.41(1) . . ? C133 C134 1.45(1) . . ? C135 C136 1.40(1) . . ? C135 C140 1.37(1) . . ? C136 C137 1.38(1) . . ? C137 C138 1.41(1) . . ? C137 C147 1.51(1) . . ? C138 C139 1.37(1) . . ? C139 C140 1.40(1) . . ? C139 C151 1.53(1) . . ? C141 C142 1.39(2) . . ? C141 C146 1.37(2) . . ? C142 C143 1.38(1) . . ? C143 C144 1.40(2) . . ? C143 C155 1.626(9) . . ? C144 C145 1.35(2) . . ? C145 C146 1.43(1) . . ? C145 C159 1.55(2) . . ? C147 C148 1.48(2) . . ? C147 C149 1.47(2) . . ? C147 C150 1.53(2) . . ? C151 C152 1.54(2) . . ? C151 C153 1.49(2) . . ? C151 C154 1.50(2) . . ? C155 C156 1.4674 . . ? C155 C157 1.4485 . . ? C155 C158 1.6448 . . ? C157 C158 1.9891 . . ? C159 C160 1.53(2) . . ? C159 C161 1.55(2) . . ? C159 C162 1.48(2) . . ? C163 C164 1.51(2) . . ? C164 C165 1.39(1) . . ? C165 C166 1.37(1) . . ? C166 C167 1.51(2) . . ? C168 C169 1.46(2) . . ? C169 C170 1.40(2) . . ? C170 C171 1.36(2) . . ? C171 C172 1.50(2) . . ? C173 CL1 1.54(4) . . ? C173 CL2 1.80(4) . . ? C174 O108 1.47(2) . . ? C175 O109 1.44(3) . . ? C175 O111 2.11(4) . . ? C176 O110 1.67(4) . . ? C177 O112 1.56(5) . . ? C178 O113 1.46(5) . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 NI1 N2 89.8(3) . . . ? N1 NI1 N3 178.6(3) . . . ? N1 NI1 N4 90.2(3) . . . ? N2 NI1 N3 90.7(3) . . . ? N2 NI1 N4 179.2(3) . . . ? N3 NI1 N4 89.3(3) . . . ? O1 PD1 O3 85.9(2) . . . ? O1 PD1 O4 177.0(2) . . . ? O1 PD1 N5 95.8(3) . . . ? O3 PD1 O4 94.1(3) . . . ? O3 PD1 N5 177.4(3) . . . ? O4 PD1 N5 84.1(3) . . . ? O2 PD2 O5 84.8(3) . . . ? O2 PD2 O6 178.6(2) . . . ? O2 PD2 N6 96.9(3) . . . ? O5 PD2 O6 94.8(3) . . . ? O5 PD2 N6 177.9(3) . . . ? O6 PD2 N6 83.5(3) . . . ? PD1 O1 C27 122.6(6) . . . ? PD2 O2 C34 123.0(6) . . . ? PD1 O3 C64 121.1(7) . . . ? PD1 O4 C66 122.0(6) . . . ? PD2 O5 C71 122.9(7) . . . ? PD2 O6 C69 121.1(7) . . . ? NI1 N1 C1 124.7(5) . . . ? NI1 N1 C4 128.1(6) . . . ? C1 N1 C4 107.0(7) . . . ? NI1 N2 C6 128.5(7) . . . ? NI1 N2 C9 123.8(5) . . . ? C6 N2 C9 107.6(7) . . . ? NI1 N3 C11 127.2(5) . . . ? NI1 N3 C14 125.7(7) . . . ? C11 N3 C14 106.7(7) . . . ? NI1 N4 C16 125.1(6) . . . ? NI1 N4 C19 128.6(5) . . . ? C16 N4 C19 105.8(7) . . . ? PD1 N5 C3 122.2(6) . . . ? PD2 N6 C7 121.7(7) . . . ? N1 C1 C2 111.6(7) . . . ? N1 C1 C20 126.7(8) . . . ? C2 C1 C20 121.6(9) . . . ? C1 C2 C3 107.2(8) . . . ? C1 C2 C27 123.7(8) . . . ? C3 C2 C27 128.8(8) . . . ? N5 C3 C2 124.9(9) . . . ? N5 C3 C4 129.9(8) . . . ? C2 C3 C4 105.1(7) . . . ? N1 C4 C3 108.7(7) . . . ? N1 C4 C5 124.1(9) . . . ? C3 C4 C5 126.3(7) . . . ? C4 C5 C6 121.8(7) . . . ? C4 C5 C35 119.3(8) . . . ? C6 C5 C35 118.1(8) . . . ? N2 C6 C5 124.4(8) . . . ? N2 C6 C7 110.0(8) . . . ? C5 C6 C7 125.0(7) . . . ? N6 C7 C6 131.3(9) . . . ? N6 C7 C8 125.0(9) . . . ? C6 C7 C8 103.7(7) . . . ? C7 C8 C9 107.6(8) . . . ? C7 C8 C34 127.9(7) . . . ? C9 C8 C34 124.2(8) . . . ? N2 C9 C8 110.6(7) . . . ? N2 C9 C10 128.3(8) . . . ? C8 C9 C10 120.9(9) . . . ? C9 C10 C11 118.7(9) . . . ? C9 C10 C28 117.6(8) . . . ? C11 C10 C28 123.0(8) . . . ? N3 C11 C10 123.4(8) . . . ? N3 C11 C12 108.6(8) . . . ? C10 C11 C12 126.5(9) . . . ? C11 C12 C13 107.7(9) . . . ? C12 C13 C14 107.4(8) . . . ? N3 C14 C13 109.5(8) . . . ? N3 C14 C15 123.4(9) . . . ? C13 C14 C15 126.6(8) . . . ? C14 C15 C16 123.1(7) . . . ? C14 C15 C41 117.5(8) . . . ? C16 C15 C41 119.4(9) . . . ? N4 C16 C15 123.9(8) . . . ? N4 C16 C17 109.1(8) . . . ? N4 C16 C19 36.4(5) . . . ? C15 C16 C17 126.5(8) . . . ? C15 C16 C19 159.4(7) . . . ? C17 C16 C19 72.8(6) . . . ? C16 C17 C18 108.1(8) . . . ? C17 C18 C19 107.2(9) . . . ? N4 C19 C16 37.9(4) . . . ? N4 C19 C18 109.7(7) . . . ? N4 C19 C20 123.1(8) . . . ? C16 C19 C18 71.9(6) . . . ? C16 C19 C20 159.5(7) . . . ? C18 C19 C20 126.3(9) . . . ? C1 C20 C19 118.6(8) . . . ? C1 C20 C21 115.5(8) . . . ? C19 C20 C21 125.1(8) . . . ? C20 C21 C22 121.4(8) . . . ? C20 C21 C26 121.7(7) . . . ? C22 C21 C26 116.8(8) . . . ? C21 C22 C23 122.4(9) . . . ? C22 C23 C24 118.5(8) . . . ? C23 C24 C25 120.9(9) . . . ? C24 C25 C26 119.9(9) . . . ? C21 C26 C25 121.5(8) . . . ? C21 C26 C27 120.0(8) . . . ? C25 C26 C27 118.5(8) . . . ? O1 C27 C2 124.8(7) . . . ? O1 C27 C26 119.4(8) . . . ? C2 C27 C26 115.8(8) . . . ? C10 C28 C29 123.3(8) . . . ? C10 C28 C33 120.4(8) . . . ? C29 C28 C33 116.0(9) . . . ? C28 C29 C30 122.4(9) . . . ? C29 C30 C31 119.9(9) . . . ? C30 C31 C32 120(1) . . . ? C31 C32 C33 120.6(9) . . . ? C28 C33 C32 120.3(8) . . . ? C28 C33 C34 119.9(9) . . . ? C32 C33 C34 119.8(8) . . . ? O2 C34 C8 125.4(8) . . . ? O2 C34 C33 120.0(9) . . . ? C8 C34 C33 114.5(7) . . . ? C5 C35 C36 121.6(7) . . . ? C5 C35 C40 118.4(7) . . . ? C36 C35 C40 120.0(8) . . . ? C35 C36 C37 120.9(8) . . . ? C36 C37 C38 117.8(7) . . . ? C36 C37 C47 121.4(8) . . . ? C38 C37 C47 120.8(8) . . . ? C37 C38 C39 122.8(8) . . . ? C38 C39 C40 119.3(7) . . . ? C38 C39 C51 122.9(8) . . . ? C40 C39 C51 117.8(7) . . . ? C35 C40 C39 119.1(7) . . . ? C15 C41 C42 117.4(8) . . . ? C15 C41 C46 120.9(8) . . . ? C42 C41 C46 121.6(8) . . . ? C41 C42 C43 120.5(9) . . . ? C42 C43 C44 118.2(9) . . . ? C42 C43 C55 122(1) . . . ? C44 C43 C55 118.9(8) . . . ? C43 C44 C45 123.3(9) . . . ? C44 C45 C46 117.9(9) . . . ? C44 C45 C59 124.1(9) . . . ? C46 C45 C59 117.8(8) . . . ? C41 C46 C45 118.5(8) . . . ? C37 C47 C48 109.0(8) . . . ? C37 C47 C49 110.0(9) . . . ? C37 C47 C50 114.7(8) . . . ? C48 C47 C49 108.9(9) . . . ? C48 C47 C50 107(1) . . . ? C49 C47 C50 106.2(9) . . . ? C39 C51 C52 109.4(8) . . . ? C39 C51 C53 112.8(7) . . . ? C39 C51 C54 108.0(8) . . . ? C52 C51 C53 106.0(9) . . . ? C52 C51 C54 111.8(8) . . . ? C53 C51 C54 108.8(9) . . . ? C43 C55 C56 112.8(9) . . . ? C43 C55 C57 112(1) . . . ? C43 C55 C58 109(1) . . . ? C56 C55 C57 105(1) . . . ? C56 C55 C58 108(1) . . . ? C57 C55 C58 107(1) . . . ? C45 C59 C60 108(1) . . . ? C45 C59 C61 112(1) . . . ? C45 C59 C62 109.0(9) . . . ? C60 C59 C61 106(1) . . . ? C60 C59 C62 111(1) . . . ? C61 C59 C62 110(1) . . . ? O3 C64 C63 114.8(9) . . . ? O3 C64 C65 127(1) . . . ? C63 C64 C65 118.1(9) . . . ? C64 C65 C66 127.4(9) . . . ? O4 C66 C65 125.7(9) . . . ? O4 C66 C67 113.1(9) . . . ? C65 C66 C67 121.3(9) . . . ? O6 C69 C68 111(1) . . . ? O6 C69 C70 127.6(9) . . . ? C68 C69 C70 120.4(9) . . . ? C69 C70 C71 127.5(9) . . . ? O5 C71 C70 125(1) . . . ? O5 C71 C72 114.4(9) . . . ? C70 C71 C72 119.9(9) . . . ? N101 NI2 N102 91.2(3) . . . ? N101 NI2 N103 175.6(3) . . . ? N101 NI2 N104 89.3(3) . . . ? N102 NI2 N103 89.0(3) . . . ? N102 NI2 N104 178.7(4) . . . ? N103 NI2 N104 90.6(3) . . . ? O101 PD101 O103 85.0(3) . . . ? O101 PD101 O104 180.00 . . . ? O101 PD101 N105 96.5(3) . . . ? O103 PD101 O104 95.1(3) . . . ? O103 PD101 N105 177.0(3) . . . ? O104 PD101 N105 83.4(3) . . . ? O102 PD102 O105 86.2(3) . . . ? O102 PD102 O106 175.9(3) . . . ? O102 PD102 N106 95.6(3) . . . ? O105 PD102 O106 94.3(3) . . . ? O105 PD102 N106 177.2(2) . . . ? O106 PD102 N106 84.0(3) . . . ? PD101 O101 C127 122.8(6) . . . ? PD102 O102 C134 123.8(6) . . . ? PD101 O103 C164 121.2(6) . . . ? PD101 O104 C166 121.5(6) . . . ? PD102 O105 C169 122.6(7) . . . ? PD102 O106 C171 122.7(7) . . . ? NI2 N101 C101 127.2(6) . . . ? NI2 N101 C104 126.5(6) . . . ? C101 N101 C104 106.3(7) . . . ? NI2 N102 C106 127.1(6) . . . ? NI2 N102 C109 125.9(6) . . . ? C106 N102 C109 106.9(7) . . . ? NI2 N103 C111 129.3(5) . . . ? NI2 N103 C114 124.9(6) . . . ? C111 N103 C114 104.8(7) . . . ? NI2 N104 C116 124.8(6) . . . ? NI2 N104 C119 128.0(5) . . . ? C116 N104 C119 107.1(7) . . . ? PD101 N105 C103 121.7(7) . . . ? PD102 N106 C107 123.4(7) . . . ? N101 C101 C102 111.0(8) . . . ? N101 C101 C120 125.5(8) . . . ? C102 C101 C120 123.4(8) . . . ? C101 C102 C103 108.9(8) . . . ? C101 C102 C127 120.9(9) . . . ? C103 C102 C127 130.1(9) . . . ? N105 C103 C102 125.9(9) . . . ? N105 C103 C104 128.7(9) . . . ? C102 C103 C104 105.4(8) . . . ? N101 C104 C103 107.7(7) . . . ? N101 C104 C105 124.4(9) . . . ? C103 C104 C105 126.9(8) . . . ? C104 C105 C106 121.5(9) . . . ? C104 C105 C135 118.8(8) . . . ? C106 C105 C135 119.4(7) . . . ? N102 C106 C105 125.2(8) . . . ? N102 C106 C107 109.5(8) . . . ? C105 C106 C107 125.0(8) . . . ? N106 C107 C106 131.2(9) . . . ? N106 C107 C108 124.5(8) . . . ? C106 C107 C108 104.3(7) . . . ? C107 C108 C109 108.1(8) . . . ? C107 C108 C134 128.1(8) . . . ? C109 C108 C134 123.5(9) . . . ? N102 C109 C108 111.1(8) . . . ? N102 C109 C110 126.0(7) . . . ? C108 C109 C110 122.0(8) . . . ? C109 C110 C111 119.8(9) . . . ? C109 C110 C128 116.0(7) . . . ? C111 C110 C128 123.2(8) . . . ? N103 C111 C110 122.2(8) . . . ? N103 C111 C112 109.0(7) . . . ? C110 C111 C112 128.1(8) . . . ? C111 C112 C113 109.0(8) . . . ? C112 C113 C114 106.7(7) . . . ? N103 C114 C113 110.3(8) . . . ? N103 C114 C115 122.9(8) . . . ? C113 C114 C115 126.0(8) . . . ? C114 C115 C116 122.5(7) . . . ? C114 C115 C141 118.7(8) . . . ? C116 C115 C141 118.7(8) . . . ? N104 C116 C115 125.9(8) . . . ? N104 C116 C117 109.1(7) . . . ? C115 C116 C117 124.8(8) . . . ? C116 C117 C118 107.9(8) . . . ? C117 C118 C119 106.5(9) . . . ? N104 C119 C118 109.0(7) . . . ? N104 C119 C120 122.9(8) . . . ? C118 C119 C120 126.3(9) . . . ? C101 C120 C119 119.2(8) . . . ? C101 C120 C121 113.9(8) . . . ? C119 C120 C121 126.0(8) . . . ? C120 C121 C122 120.4(9) . . . ? C120 C121 C126 121.9(9) . . . ? C122 C121 C126 117.5(9) . . . ? C121 C122 C123 121(1) . . . ? C122 C123 C124 119(1) . . . ? C123 C124 C125 120(1) . . . ? C124 C125 C126 120(1) . . . ? C121 C126 C125 119(1) . . . ? C121 C126 C127 120.0(9) . . . ? C125 C126 C127 120(1) . . . ? O101 C127 C102 122.5(9) . . . ? O101 C127 C126 119.7(8) . . . ? C102 C127 C126 117.6(9) . . . ? C110 C128 C129 122.0(8) . . . ? C110 C128 C133 121.6(9) . . . ? C129 C128 C133 116.4(9) . . . ? C128 C129 C130 121.4(8) . . . ? C129 C130 C131 121.1(9) . . . ? C130 C131 C132 119.3(9) . . . ? C131 C132 C133 121.7(8) . . . ? C128 C133 C132 120.1(9) . . . ? C128 C133 C134 119.5(8) . . . ? C132 C133 C134 120.3(8) . . . ? O102 C134 C108 124.3(9) . . . ? O102 C134 C133 119.9(8) . . . ? C108 C134 C133 115.8(7) . . . ? C105 C135 C136 118.0(8) . . . ? C105 C135 C140 120.8(7) . . . ? C136 C135 C140 121.2(8) . . . ? C135 C136 C137 119.8(9) . . . ? C136 C137 C138 117.7(7) . . . ? C136 C137 C147 122.0(9) . . . ? C138 C137 C147 120.3(8) . . . ? C137 C138 C139 123.5(9) . . . ? C138 C139 C140 117.0(9) . . . ? C138 C139 C151 123.0(9) . . . ? C140 C139 C151 119.9(7) . . . ? C135 C140 C139 120.7(7) . . . ? C115 C141 C142 119.9(9) . . . ? C115 C141 C146 119.1(9) . . . ? C142 C141 C146 121.0(8) . . . ? C141 C142 C143 117(1) . . . ? C142 C143 C144 120(1) . . . ? C142 C143 C155 113.7(8) . . . ? C144 C143 C155 119.1(7) . . . ? C143 C144 C145 120.4(8) . . . ? C144 C145 C146 118(1) . . . ? C144 C145 C159 124.2(8) . . . ? C146 C145 C159 117(1) . . . ? C141 C146 C145 119(1) . . . ? C137 C147 C148 111.9(9) . . . ? C137 C147 C149 109(1) . . . ? C137 C147 C150 109.4(9) . . . ? C148 C147 C149 115(1) . . . ? C148 C147 C150 100(1) . . . ? C149 C147 C150 108(1) . . . ? C139 C151 C152 112.4(8) . . . ? C139 C151 C153 109(1) . . . ? C139 C151 C154 110.2(9) . . . ? C152 C151 C153 106.1(9) . . . ? C152 C151 C154 109(1) . . . ? C153 C151 C154 109(1) . . . ? C143 C155 C156 116.4(3) . . . ? C143 C155 C157 116.7(3) . . . ? C143 C155 C158 104.3(3) . . . ? C156 C155 C157 98.07 . . . ? C156 C155 C158 134.60 . . . ? C157 C155 C158 79.77 . . . ? C155 C157 C158 54.46 . . . ? C155 C158 C157 45.77 . . . ? C145 C159 C160 109(1) . . . ? C145 C159 C161 109.9(9) . . . ? C145 C159 C162 109.8(9) . . . ? C160 C159 C161 108(1) . . . ? C160 C159 C162 109(1) . . . ? C161 C159 C162 109(1) . . . ? O103 C164 C163 113.8(9) . . . ? O103 C164 C165 127.8(9) . . . ? C163 C164 C165 118(1) . . . ? C164 C165 C166 125(1) . . . ? O104 C166 C165 128(1) . . . ? O104 C166 C167 112.0(9) . . . ? C165 C166 C167 119(1) . . . ? O105 C169 C168 114(1) . . . ? O105 C169 C170 124.6(9) . . . ? C168 C169 C170 120.6(9) . . . ? C169 C170 C171 128.5(9) . . . ? O106 C171 C170 126(1) . . . ? O106 C171 C172 113(1) . . . ? C170 C171 C172 119.8(9) . . . ? CL1 C173 CL2 112(2) . . . ? O109 C175 O111 116(1) . . . ?