#------------------------------------------------------------------------------ #$Date: 2024-12-06 18:33:55 +0200 (Fri, 06 Dec 2024) $ #$Revision: 296379 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/27/1572716.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1572716 loop_ _publ_author_name 'Larsen, Emil Mickey Hilligsøe' 'Brock-Nannestad, Theis' 'Skibsted, Jørgen' 'Reinholdt, Anders' 'Bendix, Jesper' _publ_section_title ; A homoleptic AgIII complex stabilized by succinimidate ligands. ; _journal_issue 43 _journal_name_full 'Chemical science' _journal_page_first 18067 _journal_page_last 18075 _journal_paper_doi 10.1039/d4sc04843a _journal_volume 15 _journal_year 2024 _chemical_formula_moiety 'C16 H20.94 N4 Na2 O10.47 Pd, 1.53(H2 O)' _chemical_formula_sum 'C16 H24 N4 Na2 O12 Pd' _chemical_formula_weight 616.77 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2018-06-28 _audit_creation_method ; Olex2 1.2 (compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103) ; _audit_update_record ; 2024-06-26 deposited with the CCDC. 2024-09-17 downloaded from the CCDC. ; _cell_angle_alpha 64.956(2) _cell_angle_beta 67.171(2) _cell_angle_gamma 87.677(2) _cell_formula_units_Z 1 _cell_length_a 8.2595(5) _cell_length_b 9.1546(6) _cell_length_c 9.1795(6) _cell_measurement_reflns_used 9904 _cell_measurement_temperature 122(2) _cell_measurement_theta_max 32.044 _cell_measurement_theta_min 2.483 _cell_volume 573.17(7) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 122(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0354 _diffrn_reflns_av_unetI/netI 0.0199 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 23185 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.130 _diffrn_reflns_theta_min 2.483 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.918 _exptl_absorpt_correction_T_max 0.7463 _exptl_absorpt_correction_T_min 0.6927 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0797 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.9282. The \l/2 correction factor is Not present.' _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.787 _exptl_crystal_description prism _exptl_crystal_F_000 312 _exptl_crystal_size_max 0.345 _exptl_crystal_size_mid 0.267 _exptl_crystal_size_min 0.171 _refine_diff_density_max 0.460 _refine_diff_density_min -0.913 _refine_diff_density_rms 0.070 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 189 _refine_ls_number_reflns 3084 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.093 _refine_ls_R_factor_all 0.0184 _refine_ls_R_factor_gt 0.0180 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0216P)^2^+0.2957P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0446 _refine_ls_wR_factor_ref 0.0448 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3049 _reflns_number_total 3084 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc04843a2.cif _cod_data_source_block mo_d8v1314_0m-centric _cod_depositor_comments 'Adding full bibliography for 1572714--1572719.cif.' _cod_original_cell_volume 573.18(6) _cod_database_code 1572716 _shelxl_version_number 2013-3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.859 _shelx_estimated_absorpt_t_min 0.743 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups, All O(H,H) groups, All O(H,H,H,H,H,H) groups 2. Others Sof(O6A)=Sof(H6Ab)=Sof(H6Aa)=1-FVAR(1) Sof(O6)=Sof(H6c)=Sof(H6d)=FVAR(1) Sof(O5A)=Sof(H5Ab)=Sof(H5Aa)=1-FVAR(2) Sof(O5)=Sof(H5a)=Sof(H5b)=FVAR(2) 3.a Rotating group: O6A(H6Ab,H6Aa), O5A(H5Ab,H5Aa) 3.b Secondary CH2 refined with riding coordinates: C3(H3a,H3b), C7(H7a,H7b), C2(H2a,H2b), C6(H6a,H6b) ; _shelx_res_file ; TITL CELL 0.71073 8.2595 9.1546 9.1795 64.956 67.171 87.677 ZERR 1 0.0005 0.0006 0.0006 0.002 0.002 0.002 LATT 1 SFAC C H N Na O Pd UNIT 16 24 4 2 12 1 L.S. 20 PLAN 200 SIZE 0.171 0.267 0.345 TEMP -151(2) MORE -1 BOND $H CONF fmap 2 acta OMIT -8 2 4 OMIT -2 1 0 OMIT -8 0 3 OMIT -7 7 3 OMIT 5 9 10 OMIT 4 3 11 OMIT 0 -1 1 OMIT 1 1 5 OMIT 3 0 1 OMIT 3 -3 3 OMIT 3 0 2 OMIT 2 -1 1 OMIT -3 4 2 OMIT 2 -1 4 OMIT 2 2 2 REM REM REM WGHT 0.021600 0.295700 FVAR 0.27030 0.76385 0.93450 PD1 6 0.500000 0.500000 0.500000 10.50000 0.00587 0.00540 = 0.00536 -0.00190 -0.00158 0.00055 NA1 4 0.335362 0.206154 0.856776 11.00000 0.01420 0.01105 = 0.01679 -0.00229 -0.00442 -0.00002 O1 5 0.157746 0.220733 0.693333 11.00000 0.01434 0.01330 = 0.01463 -0.00247 -0.00582 -0.00068 O3 5 0.233872 0.447759 0.886213 11.00000 0.01994 0.01485 = 0.01173 -0.00462 -0.00181 0.00163 O2 5 0.388491 0.671700 0.165971 11.00000 0.01918 0.01662 = 0.01220 -0.00188 -0.00641 0.00031 O4 5 0.445952 0.884404 0.347824 11.00000 0.02108 0.01122 = 0.01503 -0.00303 -0.00374 0.00265 N1 3 0.306801 0.452168 0.437558 11.00000 0.00928 0.01047 = 0.00988 -0.00482 -0.00420 0.00119 N2 3 0.357861 0.643733 0.600081 11.00000 0.00915 0.00969 = 0.01066 -0.00575 -0.00293 0.00215 PART 1 O5 5 0.196001 -0.046246 1.074850 31.00000 0.01617 0.01921 = 0.03103 0.00855 -0.00324 -0.00119 PART 0 C1 1 0.178195 0.318370 0.543225 11.00000 0.00884 0.01144 = 0.01464 -0.00735 -0.00446 0.00258 C8 1 0.361262 0.806337 0.508443 11.00000 0.01002 0.01056 = 0.01706 -0.00728 -0.00568 0.00200 C5 1 0.256129 0.589838 0.776804 11.00000 0.00994 0.01530 = 0.01269 -0.00829 -0.00272 0.00077 PART 1 O6 5 0.411172 0.221032 0.216486 21.00000 0.03703 0.01877 = 0.02106 -0.00807 -0.00374 0.00927 PART 0 C3 1 0.138938 0.463706 0.274994 11.00000 0.01513 0.01933 = 0.01667 -0.01012 -0.01013 0.00481 AFIX 23 H3A 2 0.181100 0.436689 0.173904 11.00000 -1.20000 H3B 2 0.047836 0.536539 0.265091 11.00000 -1.20000 AFIX 0 C7 1 0.248127 0.876138 0.631386 11.00000 0.01401 0.01223 = 0.02218 -0.01107 -0.00473 0.00333 AFIX 23 H7A 2 0.150066 0.923143 0.598965 11.00000 -1.20000 H7B 2 0.320470 0.961721 0.628545 11.00000 -1.20000 AFIX 0 C2 1 0.065318 0.309518 0.449710 11.00000 0.01183 0.01776 = 0.01952 -0.01022 -0.00834 0.00108 AFIX 23 H2A 2 -0.061491 0.308564 0.518844 11.00000 -1.20000 H2B 2 0.077534 0.210671 0.429865 11.00000 -1.20000 AFIX 0 C6 1 0.176202 0.729566 0.812955 11.00000 0.01650 0.01736 = 0.01845 -0.01278 -0.00049 0.00218 AFIX 23 H6A 2 0.214563 0.747429 0.894545 11.00000 -1.20000 H6B 2 0.044830 0.708099 0.864396 11.00000 -1.20000 AFIX 0 C4 1 0.291676 0.542001 0.282506 11.00000 0.01222 0.01444 = 0.01150 -0.00745 -0.00575 0.00515 PART 2 O6A 5 0.353660 0.191961 0.179149 -21.00000 0.03310 0.02749 = 0.04351 0.00055 -0.00022 0.01256 AFIX 7 H6AB 2 0.344289 0.076921 0.219290 -21.00000 -1.20000 H6AA 2 0.463270 0.223570 0.156600 -21.00000 -1.20000 AFIX 0 O5A 5 0.185749 0.002980 1.137015 -31.00000 0.03710 AFIX 7 H5AB 2 0.260000 -0.032801 1.187124 -31.00000 -1.20000 H5AA 2 0.137357 -0.078079 1.133054 -31.00000 -1.20000 AFIX 0 PART 0 PART 1 H5A 2 0.097855 -0.078316 1.123111 31.00000 -1.20000 H6C 2 0.420707 0.116889 0.248032 21.00000 -1.20000 H5B 2 0.252066 -0.121285 1.098986 31.00000 -1.20000 H6D 2 0.463114 0.266094 0.099218 21.00000 -1.20000 HKLF 4 REM REM R1 = 0.0180 for 3049 Fo > 4sig(Fo) and 0.0184 for all 3084 data REM 189 parameters refined using 0 restraints END WGHT 0.0216 0.2957 REM Highest difference peak 0.460, deepest hole -0.913, 1-sigma level 0.070 Q1 1 0.1178 0.3157 0.5029 11.00000 0.05 0.46 Q2 1 0.2051 0.8028 0.7267 11.00000 0.05 0.41 Q3 1 0.3927 0.6059 0.5698 11.00000 0.05 0.39 Q4 1 0.2147 0.5014 0.2804 11.00000 0.05 0.39 Q5 1 0.3048 0.8459 0.5668 11.00000 0.05 0.36 Q6 1 0.3634 0.7138 0.5511 11.00000 0.05 0.34 Q7 1 0.2090 0.6616 0.7950 11.00000 0.05 0.34 Q8 1 0.1025 0.3842 0.3633 11.00000 0.05 0.34 Q9 1 0.3485 0.4796 0.4652 11.00000 0.05 0.34 Q10 1 0.2836 0.5020 0.3770 11.00000 0.05 0.28 Q11 1 0.3064 0.6146 0.6732 11.00000 0.05 0.26 Q12 1 0.2568 0.3963 0.4841 11.00000 0.05 0.25 Q13 1 0.4147 0.5634 0.7230 11.00000 0.05 0.20 Q14 1 0.1974 0.0236 0.8836 11.00000 0.05 0.20 Q15 1 0.2396 -0.0457 0.9398 11.00000 0.05 0.18 Q16 1 0.2313 0.0193 0.9811 11.00000 0.05 0.18 Q17 1 0.3072 0.1608 0.4044 11.00000 0.05 0.18 Q18 1 0.1995 0.0966 0.9005 11.00000 0.05 0.18 Q19 1 0.3621 0.6373 0.6426 11.00000 0.05 0.18 Q20 1 0.3506 0.0134 0.9342 11.00000 0.05 0.17 Q21 1 0.4333 0.0171 0.4033 11.00000 0.05 0.17 Q22 1 0.1842 0.0435 1.1808 11.00000 0.05 0.17 Q23 1 0.4786 0.6632 0.6865 11.00000 0.05 0.17 Q24 1 0.0000 1.0000 0.5000 10.50000 0.05 0.17 Q25 1 0.1943 -0.1358 0.9831 11.00000 0.05 0.17 Q26 1 0.0454 -0.1748 1.2984 11.00000 0.05 0.17 Q27 1 0.2785 0.3259 0.3045 11.00000 0.05 0.17 Q28 1 0.1306 0.1038 1.0137 11.00000 0.05 0.17 Q29 1 0.2796 -0.0494 0.3195 11.00000 0.05 0.16 Q30 1 0.2327 0.0199 0.3628 11.00000 0.05 0.16 Q31 1 0.3286 0.5542 0.5452 11.00000 0.05 0.16 Q32 1 0.4938 0.6439 0.3566 11.00000 0.05 0.16 Q33 1 0.3662 0.3944 0.5417 11.00000 0.05 0.16 Q34 1 0.2801 0.3720 0.7735 11.00000 0.05 0.16 Q35 1 0.2432 0.5737 0.5185 11.00000 0.05 0.16 Q36 1 0.0585 -0.0959 1.1655 11.00000 0.05 0.16 Q37 1 0.5448 0.9883 0.1086 11.00000 0.05 0.16 Q38 1 0.4705 0.0196 1.0350 11.00000 0.05 0.16 Q39 1 0.1597 0.9835 0.8457 11.00000 0.05 0.16 Q40 1 0.2625 0.1880 0.7860 11.00000 0.05 0.16 Q41 1 0.1091 0.7055 0.1475 11.00000 0.05 0.16 Q42 1 0.0881 0.5825 0.1826 11.00000 0.05 0.15 Q43 1 0.1552 1.0080 0.5069 11.00000 0.05 0.15 Q44 1 0.2959 0.3612 0.6588 11.00000 0.05 0.15 Q45 1 0.2546 0.0870 0.7641 11.00000 0.05 0.15 Q46 1 0.6329 0.2183 0.1001 11.00000 0.05 0.15 Q47 1 0.2298 0.6880 0.2424 11.00000 0.05 0.15 Q48 1 0.2530 1.0923 0.5329 11.00000 0.05 0.15 Q49 1 -0.0894 0.6977 0.8465 11.00000 0.05 0.15 Q50 1 0.1089 -0.1017 1.0537 11.00000 0.05 0.15 Q51 1 -0.0662 0.6204 0.3348 11.00000 0.05 0.15 Q52 1 0.2066 0.5931 0.5954 11.00000 0.05 0.15 Q53 1 0.3349 0.2183 0.0457 11.00000 0.05 0.15 Q54 1 0.1260 -0.0815 0.9633 11.00000 0.05 0.15 Q55 1 0.3430 0.8870 0.7004 11.00000 0.05 0.15 Q56 1 0.1596 0.1827 0.4204 11.00000 0.05 0.15 Q57 1 0.4336 0.4922 0.6796 11.00000 0.05 0.15 Q58 1 0.4376 0.6982 0.6623 11.00000 0.05 0.15 Q59 1 0.5002 0.6409 0.6136 11.00000 0.05 0.15 Q60 1 0.4932 0.5900 0.6080 11.00000 0.05 0.15 Q61 1 0.1985 1.0002 0.5655 11.00000 0.05 0.15 Q62 1 0.3981 -0.0056 0.9957 11.00000 0.05 0.15 Q63 1 -0.0719 0.4535 0.4793 11.00000 0.05 0.14 Q64 1 0.2190 0.0328 1.2543 11.00000 0.05 0.14 Q65 1 0.5194 0.8823 0.5770 11.00000 0.05 0.14 Q66 1 0.2760 0.8389 0.3825 11.00000 0.05 0.14 Q67 1 0.1661 -0.1523 1.2831 11.00000 0.05 0.14 Q68 1 0.1951 0.6061 0.4049 11.00000 0.05 0.14 Q69 1 0.1441 0.4239 0.0923 11.00000 0.05 0.14 Q70 1 0.1736 0.9617 0.5204 11.00000 0.05 0.14 Q71 1 0.0505 0.6937 0.9499 11.00000 0.05 0.14 Q72 1 0.3285 0.0069 0.2063 11.00000 0.05 0.14 Q73 1 0.0421 0.6608 0.9333 11.00000 0.05 0.14 Q74 1 -0.0702 0.2442 0.5579 11.00000 0.05 0.14 Q75 1 0.4399 0.4380 0.3132 11.00000 0.05 0.14 Q76 1 0.1301 -0.0632 1.0153 11.00000 0.05 0.14 Q77 1 0.2119 0.6782 0.9422 11.00000 0.05 0.14 Q78 1 0.1597 0.2537 0.2224 11.00000 0.05 0.14 Q79 1 0.5826 0.9801 0.1777 11.00000 0.05 0.14 Q80 1 0.1301 0.4122 1.0122 11.00000 0.05 0.14 Q81 1 0.2395 -0.1106 1.3251 11.00000 0.05 0.14 Q82 1 0.0546 0.1052 0.4586 11.00000 0.05 0.14 Q83 1 0.5100 0.6214 0.2537 11.00000 0.05 0.14 Q84 1 0.2952 0.7275 0.9053 11.00000 0.05 0.14 Q85 1 0.3965 0.6658 0.4204 11.00000 0.05 0.14 Q86 1 0.3901 0.3279 0.5149 11.00000 0.05 0.14 Q87 1 0.2569 0.7061 0.2932 11.00000 0.05 0.14 Q88 1 0.3769 0.9174 0.6240 11.00000 0.05 0.14 Q89 1 0.1328 0.2220 0.6438 11.00000 0.05 0.13 Q90 1 0.0342 0.7698 0.7716 11.00000 0.05 0.13 Q91 1 0.2638 0.9416 0.8406 11.00000 0.05 0.13 Q92 1 0.3231 0.1363 0.7738 11.00000 0.05 0.13 Q93 1 0.4005 1.0492 0.5692 11.00000 0.05 0.13 Q94 1 0.2809 0.9131 0.6356 11.00000 0.05 0.13 Q95 1 -0.0221 0.5364 0.4023 11.00000 0.05 0.13 Q96 1 0.2141 0.4627 0.1993 11.00000 0.05 0.13 Q97 1 0.0233 -0.2270 1.1960 11.00000 0.05 0.13 Q98 1 0.3452 0.1646 0.0348 11.00000 0.05 0.13 Q99 1 0.1747 0.5465 0.4624 11.00000 0.05 0.13 Q100 1 -0.0271 0.6797 0.2372 11.00000 0.05 0.13 Q101 1 0.2290 0.1543 0.5945 11.00000 0.05 0.13 Q102 1 0.3683 0.3979 0.2827 11.00000 0.05 0.13 Q103 1 0.4144 0.8178 0.6338 11.00000 0.05 0.13 Q104 1 0.4265 0.5360 0.3703 11.00000 0.05 0.13 Q105 1 0.2349 0.4005 0.7435 11.00000 0.05 0.13 Q106 1 0.2405 0.1482 1.0584 11.00000 0.05 0.13 Q107 1 0.3935 0.3445 0.4083 11.00000 0.05 0.13 Q108 1 0.5699 0.2703 0.1105 11.00000 0.05 0.13 Q109 1 -0.0014 0.7728 0.7418 11.00000 0.05 0.13 Q110 1 -0.2766 0.3213 0.6097 11.00000 0.05 0.13 Q111 1 0.3274 1.1090 0.6240 11.00000 0.05 0.13 Q112 1 0.1010 0.6817 1.0462 11.00000 0.05 0.13 Q113 1 0.4275 0.3270 -0.0420 11.00000 0.05 0.12 Q114 1 -0.0273 0.7820 0.8719 11.00000 0.05 0.12 Q115 1 0.4382 0.1978 0.9609 11.00000 0.05 0.12 Q116 1 0.5023 0.7643 0.3416 11.00000 0.05 0.12 Q117 1 0.1427 0.7461 0.9182 11.00000 0.05 0.12 Q118 1 0.3459 -0.1026 1.2422 11.00000 0.05 0.12 Q119 1 0.2513 0.2534 0.0345 11.00000 0.05 0.12 Q120 1 0.1522 0.0939 0.5127 11.00000 0.05 0.12 Q121 1 0.0653 -0.1582 1.0407 11.00000 0.05 0.12 Q122 1 0.0428 0.1541 0.5162 11.00000 0.05 0.12 Q123 1 0.3164 0.3783 0.8532 11.00000 0.05 0.12 Q124 1 0.0508 0.0389 1.1949 11.00000 0.05 0.12 Q125 1 0.2333 0.6965 0.8758 11.00000 0.05 0.12 Q126 1 0.4057 0.8323 0.3122 11.00000 0.05 0.12 Q127 1 0.1342 0.9825 0.4483 11.00000 0.05 0.12 Q128 1 0.5302 0.5419 0.2205 11.00000 0.05 0.12 Q129 1 0.3866 0.0739 0.9718 11.00000 0.05 0.12 Q130 1 0.1217 0.2599 0.7237 11.00000 0.05 0.12 Q131 1 0.1603 0.3773 0.6813 11.00000 0.05 0.12 Q132 1 0.4623 0.9896 0.3284 11.00000 0.05 0.12 Q133 1 0.1053 0.5239 0.0387 11.00000 0.05 0.12 Q134 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0.58 -4 -4 0 7.38 0.61 4 4 0 6.99 0.59 4 4 0 6.62 0.79 4 4 0 6.56 0.65 4 4 0 7.84 0.59 4 4 0 6.80 0.60 -5 -4 0 101.65 3.97 -5 -4 0 97.09 3.95 -5 -4 0 99.65 3.86 -5 -4 0 98.84 3.85 5 4 0 100.65 3.94 5 4 0 101.07 4.03 5 4 0 106.58 4.01 5 4 0 98.43 3.94 5 4 0 86.34 4.28 5 4 0 100.96 3.86 -6 -4 0 79.06 3.75 -6 -4 0 80.79 3.54 -6 -4 0 92.44 3.42 -6 -4 0 87.47 3.41 6 4 0 90.60 3.56 6 4 0 85.52 3.40 6 4 0 83.73 3.97 6 4 0 90.46 3.57 6 4 0 90.67 3.68 -7 -4 0 8.63 0.69 -7 -4 0 10.11 0.98 -7 -4 0 8.99 0.92 -7 -4 0 10.49 0.72 7 4 0 8.67 0.85 7 4 0 9.47 0.93 7 4 0 9.72 0.92 7 4 0 9.43 1.38 7 4 0 9.86 1.36 7 4 0 9.18 0.66 8 4 0 3.29 0.97 8 4 0 4.20 0.63 8 4 0 2.66 0.66 8 4 0 2.22 0.75 8 4 0 2.74 0.61 8 4 0 3.05 0.46 9 4 0 22.26 2.51 9 4 0 21.25 1.93 9 4 0 20.68 1.58 9 -5 0 73.15 3.58 9 -5 0 66.71 2.92 9 -5 0 67.71 3.03 9 -5 0 70.65 2.98 8 -5 0 17.62 1.20 8 -5 0 15.95 1.03 8 -5 0 17.55 1.08 8 -5 0 15.35 1.11 -8 5 0 18.19 0.97 -8 5 0 16.08 1.00 7 -5 0 4.17 0.55 7 -5 0 2.97 0.43 7 -5 0 3.64 0.52 7 -5 0 4.17 0.57 -7 5 0 3.75 0.54 -7 5 0 4.33 0.48 -7 5 0 3.96 0.49 6 -5 0 10.81 0.73 6 -5 0 10.74 0.74 6 -5 0 11.44 0.83 6 -5 0 9.86 0.74 6 -5 0 10.76 0.74 -6 5 0 11.26 0.72 -6 5 0 10.80 0.68 -6 5 0 8.90 0.66 5 -5 0 24.55 1.17 5 -5 0 23.02 1.13 5 -5 0 21.84 1.37 5 -5 0 21.70 1.13 5 -5 0 21.97 1.16 5 -5 0 20.35 1.11 -5 5 0 20.38 1.09 -5 5 0 21.38 0.92 -5 5 0 22.62 1.11 -5 5 0 22.98 0.94 -5 5 0 22.52 1.07 4 -5 0 88.95 3.74 4 -5 0 86.99 3.51 4 -5 0 89.72 3.54 4 -5 0 86.39 3.51 4 -5 0 86.81 3.51 4 -5 0 88.83 3.59 -4 5 0 91.27 3.39 -4 5 0 89.12 3.53 -4 5 0 98.94 3.61 -4 5 0 90.84 3.39 3 -5 0 212.78 8.05 3 -5 0 200.63 7.95 3 -5 0 217.98 7.89 3 -5 0 219.09 7.89 3 -5 0 206.79 7.90 3 -5 0 225.61 7.91 -3 5 0 215.25 7.88 -3 5 0 218.09 7.80 -3 5 0 209.99 7.91 -3 5 0 217.18 7.80 -3 5 0 201.05 7.92 2 -5 0 279.35 10.16 2 -5 0 275.65 10.18 2 -5 0 269.40 10.24 2 -5 0 285.02 10.18 2 -5 0 278.90 10.16 -2 5 0 297.07 10.17 -2 5 0 270.74 10.11 -2 5 0 261.14 10.18 -2 5 0 277.70 10.16 -2 5 0 278.54 10.10 1 -5 0 97.49 3.99 1 -5 0 105.58 4.00 1 -5 0 109.34 4.01 1 -5 0 97.58 4.06 1 -5 0 101.47 4.00 -1 5 0 105.27 3.96 -1 5 0 101.03 4.03 -1 5 0 108.18 4.11 -1 5 0 103.60 3.99 -1 5 0 101.69 3.99 -1 5 0 105.43 3.98 0 -5 0 43.23 1.84 0 -5 0 46.32 1.97 0 -5 0 44.61 1.85 0 -5 0 35.52 1.86 0 -5 0 41.43 1.85 0 -5 0 40.50 1.84 0 5 0 43.00 1.84 0 5 0 42.58 1.84 0 5 0 41.33 1.84 0 5 0 43.88 1.82 0 5 0 38.08 1.85 0 5 0 48.56 1.99 -1 -5 0 0.33 0.21 -1 -5 0 0.04 0.18 -1 -5 0 0.12 0.17 -1 -5 0 0.33 0.17 -1 -5 0 0.46 0.22 -1 -5 0 0.12 0.18 1 5 0 0.07 0.18 1 5 0 0.24 0.16 1 5 0 0.35 0.21 1 5 0 0.18 0.16 1 5 0 0.46 0.20 1 5 0 0.22 0.21 -2 -5 0 31.78 1.47 -2 -5 0 30.05 1.44 -2 -5 0 29.61 1.61 -2 -5 0 29.32 1.47 -2 -5 0 29.22 1.44 -2 -5 0 28.76 1.50 2 5 0 33.27 1.68 2 5 0 32.19 1.46 2 5 0 31.52 1.46 2 5 0 30.72 1.47 2 5 0 29.47 1.48 -3 -5 0 74.01 3.02 -3 -5 0 78.91 3.06 -3 -5 0 73.43 3.06 3 5 0 72.80 3.04 3 5 0 72.39 3.05 3 5 0 79.28 3.12 3 5 0 71.84 3.03 3 5 0 70.89 3.05 -4 -5 0 74.70 3.14 -4 -5 0 78.05 3.08 -4 -5 0 73.10 3.07 -4 -5 0 67.65 3.11 4 5 0 77.01 3.20 4 5 0 75.92 3.12 4 5 0 74.21 3.08 4 5 0 77.57 3.16 4 5 0 77.67 3.12 -5 -5 0 34.15 1.73 -5 -5 0 33.28 1.72 -5 -5 0 37.48 1.67 -5 -5 0 34.94 1.62 5 5 0 33.20 1.68 5 5 0 31.26 1.70 5 5 0 29.32 1.98 5 5 0 34.07 1.67 5 5 0 34.32 1.62 5 5 0 37.63 1.82 -6 -5 0 5.78 0.84 -6 -5 0 6.77 0.75 -6 -5 0 6.92 0.74 -6 -5 0 6.34 0.84 6 5 0 6.73 0.83 6 5 0 6.32 0.81 6 5 0 6.23 0.72 6 5 0 4.07 0.71 6 5 0 7.33 1.15 6 5 0 4.97 0.64 -7 -5 0 27.06 1.42 -7 -5 0 27.40 1.44 -7 -5 0 25.96 1.75 7 5 0 26.62 1.41 7 5 0 26.83 1.69 7 5 0 31.40 1.65 7 5 0 30.71 1.86 7 5 0 27.08 2.17 7 5 0 27.04 1.65 8 5 0 8.03 1.51 8 5 0 7.08 1.10 8 5 0 5.05 0.82 9 -6 0 26.60 1.86 9 -6 0 26.46 1.81 9 -6 0 25.46 1.70 9 -6 0 26.17 1.57 8 -6 0 34.87 1.88 8 -6 0 34.52 1.86 8 -6 0 33.42 1.70 8 -6 0 33.50 1.76 -8 6 0 37.49 1.63 -8 6 0 31.45 1.67 7 -6 0 38.64 1.94 7 -6 0 39.97 1.97 7 -6 0 41.32 1.91 7 -6 0 40.27 2.33 7 -6 0 35.67 1.86 -7 6 0 43.61 1.81 -7 6 0 40.88 1.82 -7 6 0 37.63 1.81 6 -6 0 18.59 1.40 6 -6 0 17.69 1.13 6 -6 0 19.00 1.14 6 -6 0 19.45 1.12 6 -6 0 17.72 1.06 6 -6 0 18.81 1.10 -6 6 0 16.16 1.01 -6 6 0 17.47 1.00 -6 6 0 19.19 1.07 5 -6 0 23.07 1.34 5 -6 0 22.86 1.93 5 -6 0 25.44 1.31 5 -6 0 24.53 1.30 5 -6 0 27.18 1.30 5 -6 0 25.26 1.32 -5 6 0 26.04 1.10 -5 6 0 23.58 1.25 -5 6 0 24.69 1.08 -5 6 0 24.08 1.28 4 -6 0 7.87 0.66 4 -6 0 7.89 0.66 4 -6 0 8.00 0.72 4 -6 0 8.16 0.64 4 -6 0 8.06 0.78 -4 6 0 8.72 0.57 -4 6 0 7.76 0.64 -4 6 0 7.31 0.63 -4 6 0 8.01 0.56 -4 6 0 8.79 0.70 3 -6 0 2.85 0.52 3 -6 0 4.12 0.49 3 -6 0 3.59 0.48 3 -6 0 2.79 0.41 3 -6 0 3.30 0.43 3 -6 0 2.08 0.39 -3 6 0 2.11 0.35 -3 6 0 3.03 0.45 -3 6 0 3.41 0.49 -3 6 0 3.35 0.43 -3 6 0 3.16 0.41 2 -6 0 23.87 1.25 2 -6 0 22.58 1.31 2 -6 0 23.41 1.26 2 -6 0 24.26 1.22 2 -6 0 24.66 1.27 2 -6 0 27.77 1.39 -2 6 0 24.69 1.24 -2 6 0 22.92 1.22 -2 6 0 24.32 1.19 -2 6 0 24.23 1.21 -2 6 0 24.91 1.28 1 -6 0 56.82 2.40 1 -6 0 53.03 2.35 1 -6 0 53.06 2.35 1 -6 0 56.24 2.40 1 -6 0 55.12 2.48 1 -6 0 56.72 2.51 -1 6 0 54.41 2.36 -1 6 0 57.33 2.38 -1 6 0 54.79 2.34 -1 6 0 57.71 2.50 -1 6 0 54.83 2.41 -1 6 0 57.00 2.34 0 -6 0 52.96 2.39 0 -6 0 54.95 2.33 0 -6 0 55.35 2.31 0 -6 0 52.50 2.29 0 -6 0 52.35 2.31 0 6 0 55.27 2.31 0 6 0 50.69 2.39 0 6 0 53.38 2.29 0 6 0 51.97 2.26 0 6 0 51.27 2.28 -1 -6 0 67.33 2.84 -1 -6 0 67.99 2.94 -1 -6 0 69.57 2.85 -1 -6 0 70.05 2.88 -1 -6 0 66.72 2.99 1 6 0 66.40 2.83 1 6 0 71.10 2.88 1 6 0 71.59 3.03 1 6 0 68.61 2.85 1 6 0 58.45 2.91 -2 -6 0 122.95 4.92 -2 -6 0 123.11 4.82 -2 -6 0 128.70 4.86 -2 -6 0 115.88 4.81 -2 -6 0 121.20 4.80 -2 -6 0 112.67 5.00 2 6 0 123.96 4.86 2 6 0 121.81 4.87 2 6 0 126.37 4.85 2 6 0 116.57 5.01 2 6 0 122.84 4.82 2 6 0 136.91 4.84 -3 -6 0 26.64 1.44 -3 -6 0 25.10 1.38 -3 -6 0 23.99 1.35 -3 -6 0 24.49 1.35 3 6 0 26.27 1.37 3 6 0 24.86 1.36 3 6 0 27.41 1.38 3 6 0 26.08 1.65 3 6 0 23.86 1.39 3 6 0 23.90 1.42 -4 -6 0 9.26 0.84 -4 -6 0 10.81 0.88 -4 -6 0 9.02 0.88 -4 -6 0 8.96 0.89 4 6 0 8.82 1.12 4 6 0 9.00 0.86 4 6 0 10.12 0.95 4 6 0 7.46 0.78 4 6 0 8.44 0.83 4 6 0 9.72 0.81 -5 -6 0 23.04 1.37 -5 -6 0 22.36 1.34 -5 -6 0 22.58 1.47 -5 -6 0 24.54 1.44 5 6 0 22.79 1.40 5 6 0 25.10 1.45 5 6 0 20.46 1.33 5 6 0 22.95 1.33 5 6 0 23.81 1.53 -6 -6 0 61.21 2.67 -6 -6 0 56.44 2.81 -6 -6 0 62.82 2.66 6 6 0 55.88 2.78 6 6 0 58.23 3.28 6 6 0 58.76 2.75 6 6 0 59.60 2.65 6 6 0 62.28 2.94 6 6 0 62.95 2.83 -7 -6 0 45.78 2.16 -7 -6 0 40.74 2.22 7 6 0 45.76 2.40 7 6 0 46.51 2.19 7 6 0 48.98 3.07 7 6 0 43.84 2.35 7 6 0 49.57 2.62 9 -7 0 15.81 2.10 9 -7 0 15.10 1.32 9 -7 0 18.13 1.65 8 -7 0 27.46 1.78 8 -7 0 27.10 1.79 8 -7 0 27.36 2.20 8 -7 0 29.33 1.66 8 -7 0 28.47 1.61 -8 7 0 28.32 1.60 7 -7 0 54.12 2.56 7 -7 0 53.32 2.47 7 -7 0 54.78 2.92 7 -7 0 56.06 2.50 -7 7 0 56.41 2.46 -7 7 0 51.11 2.41 6 -7 0 102.17 4.17 6 -7 0 101.62 4.14 6 -7 0 105.87 4.27 6 -7 0 98.12 4.18 6 -7 0 102.83 4.17 6 -7 0 103.29 4.50 -6 7 0 111.99 4.08 -6 7 0 100.08 4.08 -6 7 0 101.93 3.73 -6 7 0 96.10 3.72 -6 7 0 99.07 4.12 5 -7 0 39.44 1.86 5 -7 0 33.34 1.99 5 -7 0 37.36 1.93 5 -7 0 37.92 1.85 5 -7 0 38.23 1.87 5 -7 0 39.56 1.83 -5 7 0 39.07 1.85 -5 7 0 35.78 1.76 -5 7 0 35.01 1.76 -5 7 0 38.76 1.60 -5 7 0 35.86 1.58 4 -7 0 -0.15 0.32 4 -7 0 0.34 0.29 4 -7 0 0.37 0.29 4 -7 0 0.27 0.33 4 -7 0 0.33 0.26 -4 7 0 0.32 0.25 -4 7 0 0.87 0.31 -4 7 0 0.14 0.26 -4 7 0 -0.04 0.30 -4 7 0 0.25 0.25 3 -7 0 4.68 0.63 3 -7 0 4.54 0.63 3 -7 0 4.92 0.64 3 -7 0 4.44 0.69 3 -7 0 4.35 0.67 3 -7 0 3.45 0.52 -3 7 0 5.63 0.60 -3 7 0 4.91 0.54 -3 7 0 4.11 0.58 -3 7 0 4.41 0.64 -3 7 0 4.70 0.58 2 -7 0 23.54 1.33 2 -7 0 22.32 1.31 2 -7 0 23.53 1.31 2 -7 0 23.95 1.41 2 -7 0 28.11 1.46 2 -7 0 22.81 1.28 -2 7 0 23.85 1.29 -2 7 0 22.41 1.25 -2 7 0 22.68 1.23 -2 7 0 23.27 1.34 -2 7 0 23.93 1.29 1 -7 0 140.71 5.41 1 -7 0 139.01 5.43 1 -7 0 135.74 5.55 1 -7 0 138.32 5.54 1 -7 0 134.28 5.39 1 -7 0 139.19 5.43 -1 7 0 144.72 5.36 -1 7 0 137.62 5.53 -1 7 0 137.77 5.45 -1 7 0 134.68 5.42 -1 7 0 135.88 5.39 -1 7 0 144.00 5.38 0 -7 0 74.43 3.32 0 -7 0 79.01 3.25 0 -7 0 72.68 3.31 0 -7 0 75.76 3.20 0 -7 0 75.36 3.19 0 -7 0 77.56 3.24 0 7 0 77.26 3.17 0 7 0 77.63 3.26 0 7 0 71.73 3.17 0 7 0 75.74 3.20 0 7 0 79.07 3.35 0 7 0 77.40 3.21 -1 -7 0 29.68 2.32 -1 -7 0 33.64 1.70 -1 -7 0 30.79 1.63 -1 -7 0 31.25 1.67 -1 -7 0 32.15 1.76 -1 -7 0 30.87 1.62 1 7 0 36.09 1.86 1 7 0 30.85 1.66 1 7 0 30.25 1.66 1 7 0 32.71 1.64 1 7 0 33.47 1.68 -2 -7 0 61.72 2.75 -2 -7 0 63.77 2.90 -2 -7 0 61.69 2.77 -2 -7 0 63.28 2.81 -2 -7 0 60.74 2.73 -2 -7 0 63.61 3.00 2 7 0 59.00 2.75 2 7 0 63.26 2.82 2 7 0 61.93 3.00 2 7 0 59.22 2.73 2 7 0 65.40 2.81 2 7 0 64.17 2.74 -3 -7 0 18.41 1.22 -3 -7 0 19.77 1.31 -3 -7 0 18.39 1.24 3 7 0 18.97 1.23 3 7 0 19.38 1.24 3 7 0 18.16 1.51 3 7 0 16.19 1.19 3 7 0 19.34 1.26 3 7 0 16.68 1.42 -4 -7 0 0.67 0.44 -4 -7 0 1.08 0.49 -4 -7 0 0.53 0.50 -4 -7 0 1.39 0.50 4 7 0 0.64 0.44 4 7 0 1.04 0.51 4 7 0 0.59 0.38 4 7 0 0.64 0.60 4 7 0 0.82 0.52 4 7 0 0.75 0.42 -5 -7 0 8.00 1.15 -5 -7 0 6.76 0.97 -5 -7 0 8.49 1.03 -5 -7 0 6.04 0.83 5 7 0 8.32 1.05 5 7 0 8.65 1.19 5 7 0 8.37 1.38 5 7 0 6.69 0.96 5 7 0 8.03 0.92 5 7 0 7.06 0.93 -6 -7 0 36.60 2.00 -6 -7 0 34.93 2.03 6 7 0 37.26 2.12 6 7 0 42.24 2.80 6 7 0 37.50 2.01 6 7 0 35.54 2.15 6 7 0 37.28 2.34 7 7 0 17.76 2.41 7 7 0 16.63 1.68 7 7 0 18.06 1.46 7 7 0 17.17 1.95 8 -8 0 17.10 1.63 8 -8 0 16.68 2.09 8 -8 0 17.52 1.40 -8 8 0 16.75 1.41 7 -8 0 18.54 1.41 7 -8 0 17.44 1.32 7 -8 0 18.97 1.75 7 -8 0 16.35 1.56 7 -8 0 18.49 1.35 -7 8 0 18.48 1.36 6 -8 0 14.79 1.20 6 -8 0 13.70 1.38 6 -8 0 15.19 1.17 6 -8 0 14.75 1.12 6 -8 0 12.15 1.25 -6 8 0 14.58 0.76 -6 8 0 13.46 1.13 -6 8 0 14.47 1.14 5 -8 0 9.73 0.99 5 -8 0 9.32 0.92 5 -8 0 8.39 1.11 5 -8 0 10.60 0.97 5 -8 0 8.49 1.02 5 -8 0 8.97 1.04 -5 8 0 10.72 0.95 -5 8 0 7.71 1.06 -5 8 0 10.24 0.76 -5 8 0 9.62 0.98 -5 8 0 11.25 0.77 4 -8 0 64.95 2.98 4 -8 0 60.37 2.99 4 -8 0 60.42 2.83 4 -8 0 59.00 2.74 4 -8 0 61.82 2.81 4 -8 0 64.10 3.02 -4 8 0 66.57 2.64 -4 8 0 61.60 2.83 -4 8 0 62.00 2.75 -4 8 0 62.07 2.74 -4 8 0 61.52 2.61 3 -8 0 39.12 1.94 3 -8 0 37.73 1.96 3 -8 0 37.19 2.06 3 -8 0 38.17 1.95 3 -8 0 39.26 2.09 3 -8 0 38.09 1.91 -3 8 0 36.95 1.88 -3 8 0 35.99 1.96 -3 8 0 43.93 1.86 -3 8 0 38.52 1.83 -3 8 0 37.11 1.89 2 -8 0 33.84 1.96 2 -8 0 34.29 1.96 2 -8 0 33.17 1.78 2 -8 0 37.13 1.88 2 -8 0 35.06 1.85 2 -8 0 36.55 1.84 -2 8 0 37.84 1.79 -2 8 0 35.58 1.81 -2 8 0 35.61 1.81 -2 8 0 36.49 1.76 -2 8 0 36.74 1.88 1 -8 0 105.76 4.40 1 -8 0 108.82 4.57 1 -8 0 110.63 4.39 1 -8 0 102.35 4.35 1 -8 0 104.37 4.51 1 -8 0 113.50 4.44 -1 8 0 108.75 4.45 -1 8 0 93.42 4.24 -1 8 0 106.55 4.52 -1 8 0 108.44 4.33 -1 8 0 110.43 4.38 -1 8 0 109.04 4.37 0 -8 0 2.81 0.53 0 -8 0 2.53 0.86 0 -8 0 2.51 0.57 0 -8 0 2.22 0.49 0 -8 0 2.89 0.57 0 8 0 2.73 0.56 0 8 0 1.86 0.47 0 8 0 2.24 0.47 0 8 0 2.17 0.47 0 8 0 2.41 0.57 0 8 0 2.57 0.58 -1 -8 0 3.59 0.56 -1 -8 0 3.19 0.57 -1 -8 0 5.22 0.88 -1 -8 0 3.61 0.75 -1 -8 0 4.41 0.65 -1 -8 0 2.94 0.57 1 8 0 3.37 0.57 1 8 0 3.73 0.65 1 8 0 4.38 0.68 1 8 0 5.31 0.70 1 8 0 2.60 0.61 1 8 0 3.07 0.53 -2 -8 0 96.09 3.88 -2 -8 0 92.33 3.92 -2 -8 0 95.56 3.87 -2 -8 0 88.55 3.85 -2 -8 0 76.18 3.99 2 8 0 91.30 3.88 2 8 0 87.23 3.79 2 8 0 93.88 4.16 2 8 0 91.84 3.90 2 8 0 93.74 3.93 2 8 0 87.50 3.84 -3 -8 0 71.68 3.28 -3 -8 0 72.33 3.20 -3 -8 0 73.12 3.19 3 8 0 71.30 3.28 3 8 0 68.37 3.19 3 8 0 70.25 3.52 3 8 0 69.17 3.16 3 8 0 68.32 3.20 -4 -8 0 23.38 1.60 -4 -8 0 25.39 1.76 -4 -8 0 22.64 1.67 -4 -8 0 22.38 1.73 4 8 0 25.85 1.69 4 8 0 22.47 1.63 4 8 0 26.32 2.36 4 8 0 23.37 1.58 4 8 0 21.56 1.77 4 8 0 24.04 1.95 -5 -8 0 35.49 2.02 -5 -8 0 35.99 2.10 5 8 0 32.80 2.08 5 8 0 31.32 2.49 5 8 0 34.35 2.27 5 8 0 32.03 1.97 -6 -8 0 7.38 1.18 -6 -8 0 7.71 1.00 6 8 0 7.23 1.58 6 8 0 6.09 0.98 6 8 0 6.87 1.11 6 8 0 6.37 1.15 7 -9 0 9.43 1.28 7 -9 0 14.09 1.46 7 -9 0 11.20 1.84 -7 9 0 11.61 1.46 6 -9 0 30.13 1.87 6 -9 0 29.03 1.82 6 -9 0 29.71 2.14 6 -9 0 29.39 2.10 6 -9 0 27.02 1.75 -6 9 0 30.04 1.86 5 -9 0 24.01 1.88 5 -9 0 24.53 1.64 5 -9 0 25.88 1.67 5 -9 0 22.47 1.73 5 -9 0 23.84 1.74 5 -9 0 22.13 1.52 -5 9 0 25.86 1.69 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20.15 1.25 6 5 11 18.91 1.30 6 5 11 18.80 1.38 -7 -5 -11 3.97 0.66 -7 -5 -11 5.81 0.96 7 5 11 6.95 0.86 7 5 11 5.74 0.71 7 5 11 5.65 0.99 7 5 11 5.85 1.13 7 5 11 5.45 0.74 8 5 11 22.79 1.85 8 5 11 20.39 1.40 8 5 11 22.66 1.19 8 5 11 20.68 1.28 8 5 11 20.56 1.72 8 5 11 21.24 1.56 1 -6 -11 31.06 2.31 1 -6 -11 31.83 2.58 -1 6 11 29.10 2.22 -1 6 11 29.34 2.05 -1 6 11 26.43 2.44 -1 6 11 29.44 2.13 0 -6 -11 27.67 2.21 0 -6 -11 29.51 2.08 0 -6 -11 25.82 2.50 0 6 11 26.32 1.96 0 6 11 29.38 1.99 0 6 11 29.89 2.21 0 6 11 31.98 2.05 -1 -6 -11 32.93 2.33 -1 -6 -11 27.79 2.10 -1 -6 -11 32.43 1.98 -1 -6 -11 30.41 1.97 1 6 11 27.27 2.06 1 6 11 30.45 1.93 1 6 11 32.39 2.01 1 6 11 30.94 1.99 -2 -6 -11 8.11 0.95 -2 -6 -11 8.89 1.46 -2 -6 -11 9.05 1.21 2 6 11 8.33 1.01 2 6 11 5.56 0.85 2 6 11 8.10 1.10 -3 -6 -11 14.76 1.20 -3 -6 -11 12.08 1.53 -3 -6 -11 15.26 1.21 3 6 11 13.14 1.53 3 6 11 13.69 1.26 3 6 11 15.73 1.26 3 6 11 16.96 1.35 -4 -6 -11 12.86 1.03 -4 -6 -11 13.63 1.00 -4 -6 -11 15.18 1.56 4 6 11 15.99 1.18 4 6 11 15.65 1.49 4 6 11 16.50 1.28 4 6 11 13.61 1.25 -5 -6 -11 11.21 1.38 5 6 11 10.06 0.98 5 6 11 9.84 1.13 5 6 11 10.45 1.13 5 6 11 9.77 1.06 -6 -6 -11 24.29 1.87 6 6 11 26.96 1.62 6 6 11 25.49 1.44 6 6 11 24.05 1.67 -7 -6 -11 41.23 2.59 7 6 11 43.27 2.14 7 6 11 42.37 2.46 7 6 11 39.21 2.02 7 6 11 39.01 1.92 8 6 11 11.03 1.58 8 6 11 11.25 1.36 8 6 11 11.28 1.22 8 6 11 10.99 0.90 0 -7 -11 70.55 3.65 0 -7 -11 70.07 3.47 0 7 11 73.15 3.45 0 7 11 75.58 3.49 0 7 11 63.56 3.51 -1 -7 -11 26.74 1.88 -1 -7 -11 26.39 2.40 -1 -7 -11 22.45 1.99 -1 -7 -11 26.08 1.96 1 7 11 28.57 2.04 1 7 11 30.76 1.88 1 7 11 26.72 1.88 -2 -7 -11 1.92 0.71 -2 -7 -11 1.80 0.70 -2 -7 -11 1.80 0.88 -2 -7 -11 0.19 0.71 2 7 11 1.07 0.66 2 7 11 1.46 0.67 2 7 11 1.73 0.60 -3 -7 -11 29.78 2.21 -3 -7 -11 30.36 1.79 -3 -7 -11 30.83 1.77 3 7 11 29.46 1.91 3 7 11 33.01 1.93 3 7 11 32.13 1.84 -4 -7 -11 32.30 1.72 -4 -7 -11 35.48 1.71 -4 -7 -11 33.51 2.38 4 7 11 33.01 2.16 4 7 11 35.37 2.01 4 7 11 39.76 2.03 4 7 11 32.89 1.90 -5 -7 -11 14.36 1.63 5 7 11 8.85 1.18 5 7 11 10.96 1.08 5 7 11 10.11 1.21 -6 -7 -11 20.92 1.98 6 7 11 18.75 1.57 6 7 11 19.02 1.31 6 7 11 21.62 1.88 6 7 11 20.39 1.47 6 7 11 20.01 1.51 -7 -7 -11 23.36 2.20 7 7 11 21.17 1.71 7 7 11 23.16 1.37 7 7 11 19.37 1.58 7 7 11 23.58 1.96 -8 -7 -11 2.50 1.28 8 7 11 1.61 1.01 8 7 11 1.70 0.70 8 7 11 2.66 0.88 8 7 11 2.23 0.52 0 -8 -11 21.45 2.12 0 -8 -11 18.48 1.93 0 8 11 17.28 2.01 0 8 11 17.96 1.81 0 8 11 16.89 1.81 -1 -8 -11 1.52 0.87 -1 -8 -11 1.45 0.85 -1 -8 -11 1.38 0.94 1 8 11 0.55 0.69 1 8 11 1.88 0.94 1 8 11 2.70 0.84 -2 -8 -11 4.74 0.92 -2 -8 -11 5.03 0.88 -2 -8 -11 1.58 0.83 -2 -8 -11 3.50 1.18 2 8 11 4.24 0.81 2 8 11 3.79 0.91 2 8 11 5.52 1.00 -3 -8 -11 42.16 2.17 -3 -8 -11 39.64 2.94 -3 -8 -11 36.56 2.75 3 8 11 41.05 2.20 3 8 11 38.53 2.22 3 8 11 39.00 2.29 -4 -8 -11 37.28 1.90 -4 -8 -11 37.33 2.70 4 8 11 37.33 2.24 4 8 11 40.31 2.19 4 8 11 36.17 2.04 -5 -8 -11 13.95 1.96 5 8 11 17.55 2.05 5 8 11 11.62 1.38 5 8 11 13.06 1.23 -6 -8 -11 24.09 2.41 6 8 11 25.82 1.59 6 8 11 26.67 2.21 6 8 11 24.87 1.75 7 8 11 9.54 1.80 7 8 11 11.94 1.15 7 8 11 12.31 1.42 -1 -9 -11 6.23 1.07 -1 -9 -11 2.79 1.14 1 9 11 6.82 1.24 1 9 11 6.46 1.08 1 9 11 6.40 1.12 -2 -9 -11 10.46 1.26 -2 -9 -11 15.59 1.77 2 9 11 13.12 1.56 2 9 11 12.88 1.48 2 9 11 11.38 1.59 -3 -9 -11 18.77 1.56 -3 -9 -11 16.27 1.61 3 9 11 15.44 1.64 3 9 11 14.39 1.49 -4 -9 -11 21.99 1.52 4 9 11 22.48 1.78 4 9 11 20.48 1.63 5 9 11 8.66 1.19 5 9 11 5.31 0.95 5 9 11 6.75 1.38 6 9 11 11.12 1.28 6 9 11 10.58 1.91 6 9 11 10.87 1.22 -2 -10 -11 9.38 1.63 -2 -10 -11 11.05 1.34 2 10 11 9.54 1.21 2 10 11 11.50 1.64 -3 -10 -11 22.31 2.01 -3 -10 -11 16.97 1.76 3 10 11 15.89 1.71 3 10 11 17.90 1.85 -4 -10 -11 23.98 1.93 4 10 11 21.00 1.94 4 10 11 19.39 1.78 4 2 12 15.45 1.56 4 2 12 12.33 1.41 4 2 12 13.37 1.82 5 2 12 16.82 1.61 5 2 12 17.24 1.48 5 2 12 19.18 1.98 -3 -3 -12 20.03 1.61 3 3 12 21.25 1.98 3 3 12 22.68 1.82 3 3 12 24.16 1.73 4 3 12 17.66 1.44 4 3 12 17.88 1.55 4 3 12 16.73 1.85 5 3 12 12.31 1.32 5 3 12 10.19 1.65 5 3 12 11.13 1.18 6 3 12 35.93 2.42 6 3 12 35.02 2.02 6 3 12 33.06 1.87 -2 -4 -12 11.29 1.24 -2 -4 -12 12.04 1.61 2 4 12 10.34 1.59 2 4 12 12.65 1.48 -3 -4 -12 9.50 1.29 -3 -4 -12 9.18 1.27 -3 -4 -12 7.81 1.47 3 4 12 11.43 1.31 3 4 12 11.71 1.54 3 4 12 10.78 1.45 -4 -4 -12 3.22 0.57 4 4 12 7.10 0.98 4 4 12 5.21 0.77 4 4 12 6.07 1.03 5 4 12 14.51 1.71 5 4 12 14.04 1.24 5 4 12 13.98 1.40 6 4 12 53.13 2.58 6 4 12 51.89 2.44 6 4 12 52.27 3.01 6 4 12 49.16 2.94 7 4 12 12.17 1.76 7 4 12 13.86 1.33 7 4 12 9.53 1.22 7 4 12 11.51 1.06 -2 -5 -12 7.95 1.10 -2 -5 -12 7.78 1.11 -2 -5 -12 9.59 1.77 2 5 12 8.81 1.20 2 5 12 10.10 1.20 2 5 12 8.75 1.10 -3 -5 -12 21.47 1.59 -3 -5 -12 22.21 1.93 3 5 12 24.00 1.79 3 5 12 20.14 1.86 3 5 12 21.70 1.66 -4 -5 -12 8.42 1.51 4 5 12 9.83 1.19 4 5 12 10.14 1.13 4 5 12 10.64 1.54 5 5 12 36.63 2.39 5 5 12 35.58 2.09 5 5 12 36.83 2.00 6 5 12 45.95 2.78 6 5 12 46.27 2.74 6 5 12 44.53 2.22 6 5 12 44.39 2.40 7 5 12 4.17 0.84 7 5 12 3.66 0.64 7 5 12 5.37 1.03 7 5 12 4.49 1.03 -2 -6 -12 7.60 1.34 -2 -6 -12 8.36 1.12 -2 -6 -12 8.52 1.08 2 6 12 8.27 1.18 2 6 12 8.00 1.15 2 6 12 9.28 1.16 -3 -6 -12 13.07 1.44 -3 -6 -12 15.31 1.88 3 6 12 15.43 1.69 3 6 12 15.75 1.49 3 6 12 16.93 1.57 -4 -6 -12 12.60 1.85 4 6 12 10.61 1.53 4 6 12 9.31 1.24 4 6 12 11.24 1.35 -5 -6 -12 11.15 1.66 5 6 12 13.89 1.24 5 6 12 11.70 1.42 5 6 12 10.27 1.53 -6 -6 -12 4.89 1.10 6 6 12 3.78 0.68 6 6 12 3.34 0.83 6 6 12 3.32 0.88 7 6 12 19.84 1.36 7 6 12 22.75 2.84 7 6 12 20.72 1.94 7 6 12 20.49 1.61 -2 -7 -12 13.28 1.61 -2 -7 -12 10.49 1.62 -2 -7 -12 12.91 1.76 2 7 12 13.92 1.58 2 7 12 13.64 1.64 -3 -7 -12 12.23 2.04 -3 -7 -12 10.80 1.50 -3 -7 -12 12.11 1.40 3 7 12 12.07 1.54 3 7 12 14.06 1.44 -4 -7 -12 23.15 2.33 4 7 12 23.40 1.68 4 7 12 26.23 1.85 -5 -7 -12 7.89 1.27 5 7 12 6.34 0.82 5 7 12 6.78 0.99 -6 -7 -12 -0.60 1.00 6 7 12 1.65 0.70 6 7 12 1.09 0.54 -3 -8 -12 33.87 2.05 -3 -8 -12 26.89 2.25 3 8 12 32.48 2.07 3 8 12 27.79 2.15 -4 -8 -12 43.10 3.98 4 8 12 41.82 2.47 4 8 12 42.70 2.36 -5 -8 -12 32.21 3.12 5 8 12 31.15 2.08 5 8 12 29.47 1.93 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 3441 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.5000 0.5000 0.5000 0.00596(4) Uani 1 2 d S T P A . Na1 Na 0.33536(7) 0.20615(6) 0.85678(7) 0.01609(11) Uani 1 1 d . . . . . O1 O 0.15775(13) 0.22073(11) 0.69333(13) 0.01546(19) Uani 1 1 d . . . . . O3 O 0.23387(14) 0.44776(12) 0.88621(13) 0.0176(2) Uani 1 1 d . . . . . O2 O 0.38849(14) 0.67170(12) 0.16597(13) 0.0176(2) Uani 1 1 d . . . . . O4 O 0.44595(14) 0.88440(12) 0.34782(13) 0.0181(2) Uani 1 1 d . . . . . N1 N 0.30680(14) 0.45217(13) 0.43756(14) 0.00965(19) Uani 1 1 d . . . . . N2 N 0.35786(14) 0.64373(13) 0.60008(14) 0.00977(19) Uani 1 1 d . . . . . O5 O 0.19600(19) -0.04625(17) 1.0749(2) 0.0317(6) Uani 0.934(6) 1 d . . . A 1 C1 C 0.17819(16) 0.31837(15) 0.54322(17) 0.0112(2) Uani 1 1 d . . . . . C8 C 0.36126(17) 0.80634(15) 0.50844(17) 0.0121(2) Uani 1 1 d . . . . . C5 C 0.25613(17) 0.58984(16) 0.77680(17) 0.0125(2) Uani 1 1 d . . . . . O6 O 0.4112(6) 0.2210(3) 0.2165(3) 0.0289(9) Uani 0.764(17) 1 d . . . B 1 C3 C 0.13894(18) 0.46371(17) 0.27499(18) 0.0151(2) Uani 1 1 d . . . . . H3A H 0.1811 0.4367 0.1739 0.018 Uiso 1 1 calc R . . . . H3B H 0.0478 0.5365 0.2651 0.018 Uiso 1 1 calc R . . . . C7 C 0.24813(18) 0.87614(16) 0.63139(19) 0.0158(2) Uani 1 1 d . . . . . H7A H 0.1501 0.9231 0.5990 0.019 Uiso 1 1 calc R . . . . H7B H 0.3205 0.9617 0.6285 0.019 Uiso 1 1 calc R . . . . C2 C 0.06532(18) 0.30952(17) 0.44971(18) 0.0149(2) Uani 1 1 d . . . . . H2A H -0.0615 0.3086 0.5188 0.018 Uiso 1 1 calc R . . . . H2B H 0.0775 0.2107 0.4299 0.018 Uiso 1 1 calc R . . . . C6 C 0.17620(19) 0.72957(17) 0.81295(19) 0.0179(3) Uani 1 1 d . . . . . H6A H 0.2146 0.7474 0.8945 0.021 Uiso 1 1 calc R . . . . H6B H 0.0448 0.7081 0.8644 0.021 Uiso 1 1 calc R . . . . C4 C 0.29168(17) 0.54200(16) 0.28251(17) 0.0119(2) Uani 1 1 d . . . . . O6A O 0.3537(18) 0.1920(14) 0.1791(19) 0.046(5) Uani 0.236(17) 1 d . . . B 2 H6AB H 0.3443 0.0769 0.2193 0.056 Uiso 0.236(17) 1 d GR . . B 2 H6AA H 0.4633 0.2236 0.1566 0.056 Uiso 0.236(17) 1 d GR . . B 2 O5A O 0.186(3) 0.003(3) 1.137(3) 0.037(7) Uiso 0.066(6) 1 d . . . A 2 H5AB H 0.2600 -0.0328 1.1871 0.045 Uiso 0.066(6) 1 d GR . . A 2 H5AA H 0.1374 -0.0781 1.1331 0.045 Uiso 0.066(6) 1 d GR . . A 2 H5A H 0.098(4) -0.078(3) 1.123(4) 0.045 Uiso 0.934(6) 1 d R . . A 1 H6C H 0.421(5) 0.117(4) 0.248(4) 0.045 Uiso 0.764(17) 1 d R . . B 1 H5B H 0.252(4) -0.121(3) 1.099(4) 0.045 Uiso 0.934(6) 1 d R . . A 1 H6D H 0.463(5) 0.266(4) 0.099(5) 0.045 Uiso 0.764(17) 1 d R . . B 1 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 Pd1 0.00587(6) 0.00540(6) 0.00536(6) -0.00190(4) -0.00158(4) 0.00055(4) Na1 0.0142(3) 0.0111(2) 0.0168(3) -0.0023(2) -0.0044(2) -0.00002(19) O1 0.0143(4) 0.0133(4) 0.0146(4) -0.0025(4) -0.0058(4) -0.0007(3) O3 0.0199(5) 0.0149(4) 0.0117(4) -0.0046(4) -0.0018(4) 0.0016(4) O2 0.0192(5) 0.0166(5) 0.0122(4) -0.0019(4) -0.0064(4) 0.0003(4) O4 0.0211(5) 0.0112(4) 0.0150(5) -0.0030(4) -0.0037(4) 0.0027(4) N1 0.0093(5) 0.0105(5) 0.0099(5) -0.0048(4) -0.0042(4) 0.0012(4) N2 0.0091(5) 0.0097(5) 0.0107(5) -0.0057(4) -0.0029(4) 0.0021(4) O5 0.0162(6) 0.0192(7) 0.0310(8) 0.0086(6) -0.0032(5) -0.0012(5) C1 0.0088(5) 0.0114(5) 0.0146(6) -0.0074(5) -0.0045(4) 0.0026(4) C8 0.0100(5) 0.0106(5) 0.0171(6) -0.0073(5) -0.0057(5) 0.0020(4) C5 0.0099(5) 0.0153(6) 0.0127(6) -0.0083(5) -0.0027(5) 0.0008(4) O6 0.0370(16) 0.0188(9) 0.0211(9) -0.0081(7) -0.0037(8) 0.0093(8) C3 0.0151(6) 0.0193(6) 0.0167(6) -0.0101(5) -0.0101(5) 0.0048(5) C7 0.0140(6) 0.0122(6) 0.0222(6) -0.0111(5) -0.0047(5) 0.0033(5) C2 0.0118(6) 0.0178(6) 0.0195(6) -0.0102(5) -0.0083(5) 0.0011(5) C6 0.0165(6) 0.0174(6) 0.0185(6) -0.0128(5) -0.0005(5) 0.0022(5) C4 0.0122(6) 0.0144(6) 0.0115(5) -0.0074(5) -0.0057(5) 0.0051(4) O6A 0.033(5) 0.027(4) 0.044(5) 0.001(3) 0.000(4) 0.013(3) 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' Na Na 0.0362 0.0249 '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' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 Na1 Pd1 Na1 180.0 . 2_666 ? N1 Pd1 Na1 89.90(3) 2_666 . ? N1 Pd1 Na1 90.10(3) 2_666 2_666 ? N1 Pd1 Na1 89.90(3) . 2_666 ? N1 Pd1 Na1 90.10(3) . . ? N1 Pd1 N1 180.0 2_666 . ? N2 Pd1 Na1 89.27(3) 2_666 . ? N2 Pd1 Na1 90.73(3) 2_666 2_666 ? N2 Pd1 Na1 90.73(3) . . ? N2 Pd1 Na1 89.27(3) . 2_666 ? N2 Pd1 N1 88.71(4) . 2_666 ? N2 Pd1 N1 91.29(4) . . ? N2 Pd1 N1 91.29(4) 2_666 2_666 ? N2 Pd1 N1 88.71(4) 2_666 . ? N2 Pd1 N2 180.0 . 2_666 ? O1 Na1 Pd1 71.84(3) . . ? O1 Na1 O2 143.73(4) . 2_666 ? O1 Na1 O4 84.69(4) . 2_666 ? O1 Na1 O6A 148.8(2) . 1_556 ? O3 Na1 Pd1 70.86(3) . . ? O3 Na1 O1 90.70(4) . . ? O3 Na1 O2 81.25(4) . 2_666 ? O3 Na1 O4 142.54(4) . 2_666 ? O3 Na1 O6A 72.05(16) . 1_556 ? O2 Na1 Pd1 72.11(3) 2_666 . ? O2 Na1 O6A 60.7(3) 2_666 1_556 ? O4 Na1 Pd1 72.40(3) 2_666 . ? O4 Na1 O2 80.87(4) 2_666 2_666 ? O4 Na1 O6A 124.78(16) 2_666 1_556 ? O5 Na1 Pd1 162.64(6) . . ? O5 Na1 O1 93.93(6) . . ? O5 Na1 O3 120.47(6) . . ? O5 Na1 O2 120.67(5) . 2_666 ? O5 Na1 O4 96.95(6) . 2_666 ? O6A Na1 Pd1 123.0(3) 1_556 . ? O5A Na1 Pd1 173.0(7) . . ? O5A Na1 O1 106.7(7) . . ? O5A Na1 O3 102.5(8) . . ? O5A Na1 O2 109.6(7) . 2_666 ? O5A Na1 O4 114.5(7) . 2_666 ? O5A Na1 O6A 54.9(8) . 1_556 ? C1 O1 Na1 129.95(9) . . ? C5 O3 Na1 131.83(9) . . ? C4 O2 Na1 128.26(9) . 2_666 ? C8 O4 Na1 128.20(8) . 2_666 ? C1 N1 Pd1 123.72(9) . . ? C4 N1 Pd1 125.14(9) . . ? C4 N1 C1 111.05(11) . . ? C8 N2 Pd1 125.62(9) . . ? C8 N2 C5 111.53(11) . . ? C5 N2 Pd1 122.59(9) . . ? Na1 O5 H5A 129(2) . . ? Na1 O5 H5B 121(2) . . ? H5A O5 H5B 110(3) . . ? O1 C1 N1 124.15(12) . . ? O1 C1 C2 125.48(12) . . ? N1 C1 C2 110.37(11) . . ? O4 C8 N2 124.03(12) . . ? O4 C8 C7 125.51(12) . . ? N2 C8 C7 110.46(11) . . ? O3 C5 N2 123.47(12) . . ? O3 C5 C6 126.36(12) . . ? N2 C5 C6 110.16(11) . . ? H6C O6 H6D 104(3) . . ? H3A C3 H3B 109.0 . . ? C2 C3 H3A 111.0 . . ? C2 C3 H3B 111.0 . . ? C4 C3 H3A 111.0 . . ? C4 C3 H3B 111.0 . . ? C4 C3 C2 103.61(10) . . ? C8 C7 H7A 111.0 . . ? C8 C7 H7B 111.0 . . ? C8 C7 C6 103.98(10) . . ? H7A C7 H7B 109.0 . . ? C6 C7 H7A 111.0 . . ? C6 C7 H7B 111.0 . . ? C1 C2 C3 104.00(10) . . ? C1 C2 H2A 111.0 . . ? C1 C2 H2B 111.0 . . ? C3 C2 H2A 111.0 . . ? C3 C2 H2B 111.0 . . ? H2A C2 H2B 109.0 . . ? C5 C6 C7 103.86(10) . . ? C5 C6 H6A 111.0 . . ? C5 C6 H6B 111.0 . . ? C7 C6 H6A 111.0 . . ? C7 C6 H6B 111.0 . . ? H6A C6 H6B 109.0 . . ? O2 C4 N1 123.98(12) . . ? O2 C4 C3 125.12(12) . . ? N1 C4 C3 110.89(11) . . ? Na1 O6A H6AB 86.0 1_554 . ? Na1 O6A H6AA 109.8 1_554 . ? H6AB O6A H6AA 105.1 . . ? Na1 O5A H5AB 109.6 . . ? Na1 O5A H5AA 109.9 . . ? H5AB O5A H5AA 109.1 . . ? 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 Pd1 N1 2.0113(10) 2_666 ? Pd1 N1 2.0113(10) . ? Pd1 N2 2.0038(10) 2_666 ? Pd1 N2 2.0037(10) . ? Na1 O1 2.4379(12) . ? Na1 O3 2.4182(11) . ? Na1 O2 2.4771(12) 2_666 ? Na1 O4 2.4579(12) 2_666 ? Na1 O5 2.2766(13) . ? Na1 O5A 2.30(2) . ? O1 C1 1.2309(16) . ? O3 C5 1.2265(16) . ? O2 Na1 2.4771(12) 2_666 ? O2 C4 1.2375(16) . ? O4 Na1 2.4580(12) 2_666 ? O4 C8 1.2337(16) . ? N1 C1 1.3673(16) . ? N1 C4 1.3625(16) . ? N2 C8 1.3598(16) . ? N2 C5 1.3709(16) . ? O5 H5A 0.76(3) . ? O5 H5B 0.81(3) . ? C1 C2 1.5161(18) . ? C8 C7 1.5162(18) . ? C5 C6 1.5176(18) . ? O6 H6C 0.88(4) . ? O6 H6D 0.89(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 C2 1.5266(19) . ? C3 C4 1.5142(18) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C6 1.528(2) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? O6A H6AB 0.9523 . ? O6A H6AA 0.8782 . ? O5A H5AB 0.8775 . ? O5A H5AA 0.8774 . ? 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 Pd1 N1 C1 O1 6.41(18) . . . . ? Pd1 N1 C1 C2 -174.13(8) . . . . ? Pd1 N1 C4 O2 -5.65(18) . . . . ? Pd1 N1 C4 C3 175.67(8) . . . . ? Pd1 N2 C8 O4 4.45(19) . . . . ? Pd1 N2 C8 C7 -175.24(8) . . . . ? Pd1 N2 C5 O3 -5.14(18) . . . . ? Pd1 N2 C5 C6 175.70(9) . . . . ? Na1 O1 C1 N1 -4.79(19) . . . . ? Na1 O1 C1 C2 175.82(9) . . . . ? Na1 O3 C5 N2 -2.3(2) . . . . ? Na1 O3 C5 C6 176.70(10) . . . . ? Na1 O2 C4 N1 10.39(19) 2_666 . . . ? Na1 O2 C4 C3 -171.11(9) 2_666 . . . ? Na1 O4 C8 N2 -8.97(19) 2_666 . . . ? Na1 O4 C8 C7 170.67(9) 2_666 . . . ? O1 C1 C2 C3 176.45(12) . . . . ? O3 C5 C6 C7 179.91(13) . . . . ? O4 C8 C7 C6 -179.38(13) . . . . ? N1 C1 C2 C3 -3.01(14) . . . . ? N2 C8 C7 C6 0.31(14) . . . . ? N2 C5 C6 C7 -0.96(15) . . . . ? C1 N1 C4 O2 177.76(12) . . . . ? C1 N1 C4 C3 -0.93(15) . . . . ? C8 N2 C5 O3 -179.61(13) . . . . ? C8 N2 C5 C6 1.22(15) . . . . ? C8 C7 C6 C5 0.37(14) . . . . ? C5 N2 C8 O4 178.73(12) . . . . ? C5 N2 C8 C7 -0.96(15) . . . . ? C2 C3 C4 O2 -179.66(13) . . . . ? C2 C3 C4 N1 -0.99(14) . . . . ? C4 N1 C1 O1 -176.94(12) . . . . ? C4 N1 C1 C2 2.53(14) . . . . ? C4 C3 C2 C1 2.28(13) . . . . ?