#------------------------------------------------------------------------------ #$Date: 2026-09-25 10:31:51 +0100 (Fri, 25 Sep 2026) $ #$Revision: 306911 $ #$URL: svn://www.crystallography.net/cod/cif/4/51/95/4519549.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_4519549 loop_ _publ_author_name 'Mukherjee, Debolina' 'Pal, Shyam Chand' 'Oruganti, Yasaswini' 'Lee, Byoung Gwan' 'Manna, Arun K.' 'Lim, Dae-Woon' 'Das, Madhab C.' _publ_section_title ; Intermediate Temperature Superprotonic Conductivity beyond 10--2 S cm--1 with Low Proton Transfer Energy Barrier in a Metal--Organic Framework ; _journal_issue 3 _journal_name_full 'ACS Energy Letters' _journal_page_first 1216 _journal_page_last 1228 _journal_paper_doi 10.1021/acsenergylett.4c03299 _journal_volume 10 _journal_year 2025 _chemical_formula_sum 'C6 H18 Ag N4 O6 P' _chemical_formula_weight 381.08 _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_Hall 'P 2c -2n' _space_group_name_H-M_alt 'P n a 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.051(3) _cell_length_b 10.851(2) _cell_length_c 6.3264(12) _cell_measurement_reflns_used 2717 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.103 _cell_measurement_theta_min 2.190 _cell_volume 1239.2(4) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker SMART APEX' _diffrn_measurement_method /w-scans _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0301 _diffrn_reflns_av_unetI/netI 0.0176 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 19872 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.103 _diffrn_reflns_theta_min 2.190 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.783 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6335 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details SADABS _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.043 _exptl_crystal_description plate _exptl_crystal_F_000 768 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.16 _refine_diff_density_max 0.348 _refine_diff_density_min -1.312 _refine_diff_density_rms 0.142 _refine_ls_abs_structure_details ; Flack x determined using 1147 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.171(9) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.172 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 170 _refine_ls_number_reflns 2717 _refine_ls_number_restraints 111 _refine_ls_restrained_S_all 1.164 _refine_ls_R_factor_all 0.0229 _refine_ls_R_factor_gt 0.0223 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.5018P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.0558 _reflns_Friedel_coverage 0.827 _reflns_Friedel_fraction_full 0.996 _reflns_Friedel_fraction_max 0.993 _reflns_number_gt 2641 _reflns_number_total 2717 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 2025_Mukherjee_1216.cif _cod_data_source_block IITKGP-103 _cod_database_code 4519549 _shelx_shelxl_version_number 2014/7 _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_res_file ; shelx.res created by SHELXL-2014/7 TITL Debolina_0m_e.res in Pna2(1) CELL 0.71073 18.0510 10.8506 6.3264 90.000 90.000 90.000 ZERR 4.00 0.0034 0.0023 0.0012 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, Z SYMM 1/2 - X, 1/2 + Y, 1/2 + Z SFAC C H AG N O P UNIT 24 72 4 16 24 4 MERG 2 ISOR 0.005 DFIX 0.890 0.020 O3 H1O3 DFIX 0.900 0.020 H2W2 OW2 DFIX 0.920 0.020 OW1 H2W1 FMAP 2 PLAN 20 ACTA BOND $H LIST 6 L.S. 10 TEMP 23.00 WGHT 0.031900 0.501800 FVAR 0.42145 AG1 3 0.737692 0.460517 0.397230 11.00000 0.03051 0.01953 = 0.02326 -0.00054 -0.00491 0.00451 P1 6 0.582084 0.302272 0.391031 11.00000 0.02051 0.02065 = 0.02548 -0.00094 -0.00412 0.00149 N1 4 0.794443 0.362249 0.691011 11.00000 0.02150 0.01850 = 0.01704 -0.00054 -0.00118 0.00273 OW2 5 0.564620 0.135393 -0.092811 11.00000 0.03367 0.04190 = 0.04076 0.00242 -0.00119 0.00389 O1 5 0.619111 0.399091 0.257932 11.00000 0.02881 0.02687 = 0.03579 0.00288 -0.00351 -0.00519 N2 4 0.803060 0.170130 0.897828 11.00000 0.02248 0.01418 = 0.01553 0.00055 -0.00215 -0.00110 O4 5 0.495940 0.308578 0.362596 11.00000 0.02175 0.03040 = 0.04930 -0.00365 -0.00663 0.00016 N4 4 0.907524 0.314108 0.884362 11.00000 0.01913 0.01725 = 0.02197 -0.00316 0.00101 0.00053 O3 5 0.601246 0.169087 0.304580 11.00000 0.04502 0.01867 = 0.04128 -0.00069 -0.00488 0.00880 C2 1 0.876749 0.369529 0.694679 11.00000 0.02436 0.01720 = 0.01834 0.00316 0.00194 -0.00305 AFIX 23 H2A 2 0.896494 0.327672 0.571468 11.00000 -1.20000 H2B 2 0.891783 0.455248 0.687340 11.00000 -1.20000 AFIX 0 OW1 5 10.420815 10.505242 10.386024 11.00000 10.07224 10.05457 = 10.04288 9.99691 10.00938 10.03274 O2 5 0.604367 0.305630 0.619409 11.00000 0.04271 0.04896 = 0.02515 -0.00157 -0.00827 0.00453 C4 1 0.774856 0.239260 1.083962 11.00000 0.02656 0.02285 = 0.02027 -0.00088 0.00945 -0.00259 AFIX 23 H4A 2 0.721278 0.232819 1.088004 11.00000 -1.20000 H4B 2 0.794148 0.201777 1.211812 11.00000 -1.20000 AFIX 0 C6 1 0.885373 0.182632 0.898557 11.00000 0.02173 0.01551 = 0.02244 0.00158 0.00546 0.00406 AFIX 23 H6A 2 0.905174 0.147114 1.027421 11.00000 -1.20000 H6B 2 0.905963 0.137658 0.779783 11.00000 -1.20000 AFIX 0 C1 1 0.773411 0.229936 0.705264 11.00000 0.02489 0.01326 = 0.01581 -0.00190 -0.00083 -0.00285 AFIX 23 H1A 2 0.719829 0.223149 0.705177 11.00000 -1.20000 H1B 2 0.791930 0.186909 0.581689 11.00000 -1.20000 AFIX 0 C3 1 0.766518 0.425404 0.880607 11.00000 0.02478 0.01768 = 0.01811 0.00528 -0.00277 0.00560 AFIX 23 H3A 2 0.712854 0.420862 0.882126 11.00000 -1.20000 H3B 2 0.780327 0.511712 0.874010 11.00000 -1.20000 AFIX 0 C5 1 0.878527 0.378051 1.073304 11.00000 0.02275 0.02342 = 0.02160 -0.00252 -0.00438 -0.00130 AFIX 23 H5A 2 0.893848 0.463721 1.070450 11.00000 -1.20000 H5B 2 0.898960 0.340428 1.199580 11.00000 -1.20000 AFIX 0 N3 4 0.795910 0.371056 1.080282 11.00000 0.02547 0.01419 = 0.01500 -0.00257 0.00185 -0.00055 H1O4 2 0.479408 0.375348 0.427930 11.00000 0.04904 H1O3 2 0.587881 0.165193 0.173599 11.00000 0.05170 H1W1 2 10.409692 10.566322 10.273932 11.00000 10.02591 H2W1 2 10.458864 10.543901 10.430666 11.00000 10.02591 H1W2 2 0.520049 0.143639 -0.070389 11.00000 0.07223 H2W2 2 0.583935 0.203012 -0.041827 11.00000 0.07470 HKLF 4 REM Debolina_0m_e.res in Pna2(1) REM R1 = 0.0223 for 2641 Fo > 4sig(Fo) and 0.0229 for all 2717 data REM 170 parameters refined using 111 restraints END WGHT 0.0319 0.5018 REM Highest difference peak 0.348, deepest hole -1.312, 1-sigma level 0.142 Q1 1 0.9826 0.1069 1.1181 11.00000 0.05 0.28 Q2 1 0.4992 -0.0373 -0.1103 11.00000 0.05 0.27 Q3 1 0.4963 0.3200 0.2172 11.00000 0.05 0.26 Q4 1 0.4896 0.1804 0.1349 11.00000 0.05 0.26 Q5 1 0.8356 0.3723 1.0820 11.00000 0.05 0.26 Q6 1 0.5037 0.0959 0.2509 11.00000 0.05 0.25 Q7 1 0.5140 0.1709 0.5469 11.00000 0.05 0.25 Q8 1 0.4985 0.2788 0.6833 11.00000 0.05 0.25 Q9 1 0.4902 0.2452 0.0798 11.00000 0.05 0.25 Q10 1 0.5085 0.5134 0.5043 11.00000 0.05 0.25 Q11 1 0.4875 0.4264 0.6502 11.00000 0.05 0.25 Q12 1 0.4898 0.3145 0.5777 11.00000 0.05 0.24 Q13 1 0.9883 0.5884 1.0561 11.00000 0.05 0.24 Q14 1 0.9955 0.3033 0.6437 11.00000 0.05 0.24 Q15 1 0.5022 0.5011 0.2856 11.00000 0.05 0.24 Q16 1 0.8351 0.3627 0.7062 11.00000 0.05 0.23 Q17 1 0.6970 0.2996 0.8884 11.00000 0.05 0.23 Q18 1 0.8371 0.1740 0.8971 11.00000 0.05 0.23 Q19 1 0.5024 0.4300 0.2022 11.00000 0.05 0.22 Q20 1 0.6654 0.1369 0.3187 11.00000 0.05 0.22 ; _shelx_res_checksum 1766 _shelx_hkl_file ; 0 0 1 0.64 0.47 0 0 1 0.62 0.15 0 0 -1 0.25 0.37 0 0 -1 0.59 0.06 0 0 -1 0.41 0.11 0 0 -2 7490.11 206.68 0 0 2 7394.57 205.03 0 0 3 0.44 0.14 0 0 3 0.36 0.26 0 0 3 -0.69 0.72 0 0 -3 0.81 0.16 0 0 -3 5.56 2.17 0 0 4 5920.21 121.97 0 0 -4 5680.91 121.16 0 0 5 0.63 1.30 0 0 -5 0.77 0.44 0 0 5 0.91 0.23 0 0 -5 2.77 2.43 0 0 -7 -0.01 0.53 0 0 7 -2.34 3.82 0 0 -7 0.39 0.36 0 0 -8 417.15 10.27 0 0 8 438.75 30.40 0 0 -8 423.06 11.32 0 1 1 37.35 1.01 0 -1 -1 36.14 2.67 0 1 -1 38.98 1.08 0 -1 -1 42.09 1.03 0 -1 1 36.28 3.36 0 -1 1 36.78 1.06 0 1 1 34.80 2.55 0 -1 1 38.46 3.62 0 1 2 0.09 0.49 0 -1 -2 0.42 0.16 0 -1 -2 0.56 0.14 0 1 2 0.57 0.16 0 -1 -2 -0.01 0.52 0 -1 2 0.48 0.08 0 -1 2 0.68 0.25 0 1 -2 1.32 1.22 0 -1 2 1.28 0.77 0 1 -3 967.92 30.62 0 -1 -3 995.80 29.30 0 1 3 973.90 28.42 0 -1 3 978.12 17.09 0 -1 3 979.39 18.89 0 -1 3 964.38 44.70 0 1 3 968.77 17.59 0 -1 4 0.85 0.44 0 1 4 0.40 0.22 0 -1 -4 0.22 1.39 0 -1 4 1.37 1.53 0 -1 -4 0.30 0.15 0 1 4 0.57 1.14 0 -1 -4 1.76 0.54 0 1 -4 0.75 0.39 0 -1 -5 46.24 1.41 0 -1 -5 43.28 6.96 0 -1 -5 44.36 2.27 0 1 5 44.41 6.54 0 1 -5 46.23 2.29 0 -1 5 44.46 7.58 0 1 5 47.03 1.55 0 -1 5 47.59 2.76 0 1 -6 -0.41 0.40 0 1 6 1.08 2.18 0 -1 6 1.60 2.99 0 -1 -6 0.79 0.61 0 -1 -6 0.70 0.43 0 -1 -6 -1.13 2.40 0 -1 6 2.17 2.77 0 -1 -7 61.68 2.73 0 1 -7 60.81 3.22 0 -1 -7 60.73 3.26 0 1 -7 65.13 3.15 0 -1 -8 0.19 0.45 0 1 8 11.89 7.34 0 1 -8 -0.71 0.41 0 1 -8 0.23 0.64 0 -1 8 -2.56 7.49 0 -1 -8 -0.13 0.64 0 -2 0 11.87 1.92 0 -2 0 11.42 0.55 0 2 -1 0.73 0.16 0 2 -1 0.60 0.17 0 -2 1 0.98 0.93 0 -2 -1 1.36 0.26 0 -2 1 0.89 0.20 0 -2 1 0.36 0.12 0 2 1 1.34 0.73 0 -2 -2 2281.67 49.49 0 -2 2 2411.49 55.34 0 -2 2 2399.85 56.04 0 2 2 2170.63 48.13 0 2 3 -0.13 0.57 0 2 -3 0.40 0.23 0 -2 3 -0.11 1.13 0 -2 3 0.22 0.08 0 -2 3 -0.64 0.77 0 -2 -3 -1.14 0.80 0 -2 -3 0.16 0.13 0 -2 -3 0.76 0.33 0 -2 -4 469.71 10.35 0 -2 4 495.24 11.09 0 -2 -4 476.02 9.38 0 -2 -4 509.06 9.29 0 -2 -4 488.88 21.68 0 2 4 489.28 19.90 0 -2 4 490.04 23.88 0 2 -4 452.76 10.18 0 2 5 1.71 1.67 0 -2 -5 0.65 0.27 0 -2 5 6.93 3.29 0 -2 5 0.56 0.58 0 2 -5 0.08 0.36 0 -2 -5 -1.43 1.82 0 -2 -5 0.18 0.39 0 -2 -5 0.77 0.32 0 -2 5 -0.88 2.21 0 -2 -6 224.24 4.89 0 -2 6 225.42 7.46 0 2 6 231.25 15.94 0 -2 -6 217.68 6.49 0 -2 -6 219.34 18.36 0 2 -6 220.02 6.43 0 -2 6 208.84 18.69 0 -2 6 222.84 18.92 0 -2 -6 225.11 5.65 0 -2 7 8.20 3.74 0 -2 -7 0.75 0.28 0 2 -7 0.17 0.38 0 2 -7 0.90 0.57 0 -2 -7 0.62 0.60 0 -2 -7 1.12 0.45 0 2 -8 164.13 5.87 0 -2 -8 159.36 6.09 0 2 -8 168.53 6.12 0 2 8 141.29 17.44 0 -2 -8 153.59 5.06 0 -3 0 0.41 0.17 0 -3 0 0.33 0.11 0 -3 0 0.74 0.64 0 3 0 0.47 0.13 0 3 0 0.31 0.14 0 -3 1 583.51 11.27 0 -3 1 591.98 11.24 0 3 -1 613.20 22.09 0 -3 -1 581.29 17.69 0 -3 -1 655.62 11.55 0 3 1 580.20 17.99 0 -3 1 601.67 21.01 0 3 -1 629.10 11.24 0 3 1 608.75 10.83 0 -3 2 -0.01 0.95 0 3 -2 0.96 0.32 0 -3 2 0.41 0.21 0 -3 2 0.94 0.20 0 -3 -2 0.08 0.14 0 3 2 0.53 0.73 0 -3 -2 0.20 0.79 0 3 -3 395.20 8.36 0 -3 3 391.10 20.43 0 3 3 405.82 15.66 0 -3 3 374.06 8.69 0 -3 -3 399.15 8.05 0 -3 3 401.85 7.41 0 -3 -3 390.32 8.49 0 -3 -3 402.08 16.75 0 -3 3 395.55 20.76 0 -3 4 1.99 2.62 0 -3 4 0.02 0.39 0 -3 -4 0.52 0.28 0 3 -4 0.52 0.29 0 -3 -4 0.76 0.24 0 -3 -4 0.83 0.22 0 -3 4 -0.68 1.55 0 3 4 1.86 1.99 0 -3 -4 0.03 1.17 0 -3 -4 -0.03 0.26 0 3 5 170.40 11.93 0 -3 -5 155.01 3.58 0 -3 -5 147.26 12.17 0 -3 -5 154.57 4.91 0 -3 -5 159.55 4.02 0 -3 5 170.99 5.67 0 3 -5 153.67 4.77 0 -3 5 158.73 15.05 0 -3 -5 150.74 3.61 0 3 -6 0.19 0.36 0 -3 6 1.29 0.72 0 -3 -6 -1.85 2.34 0 -3 -6 0.77 0.28 0 -3 -6 0.32 0.50 0 -3 6 2.26 4.11 0 -3 -6 0.58 0.27 0 3 -7 157.56 5.69 0 3 -7 161.55 5.56 0 -3 -7 147.79 3.78 0 -3 7 122.75 16.32 0 -3 -7 155.80 5.64 0 -3 -7 145.78 3.85 0 -3 7 152.10 6.46 0 4 0 27.85 4.26 0 4 0 24.22 0.89 0 -4 0 24.56 0.93 0 -4 0 24.42 3.68 0 -4 0 24.01 1.14 0 -4 1 1.44 0.30 0 -4 1 1.13 1.48 0 4 1 9.26 2.80 0 -4 2 1309.35 23.09 0 -4 -2 1269.38 33.30 0 -4 2 1182.25 39.15 0 4 2 1322.62 33.73 0 4 -2 1286.21 41.97 0 -4 -3 1.19 1.28 0 -4 3 -0.04 0.21 0 4 3 -0.43 0.65 0 -4 3 -2.15 1.40 0 -4 -3 0.51 0.24 0 4 -3 0.84 0.34 0 -4 3 6.80 3.91 0 -4 4 606.03 13.40 0 -4 -4 617.10 12.27 0 -4 -4 641.46 24.77 0 4 -4 625.23 12.79 0 -4 4 577.21 29.42 0 -4 4 619.69 11.25 0 -4 -4 602.80 13.10 0 -4 4 642.13 30.97 0 4 4 589.88 22.16 0 -4 5 0.21 2.31 0 -4 -5 0.15 0.29 0 4 5 0.26 1.56 0 -4 5 1.42 0.67 0 -4 -5 4.41 2.74 0 -4 -5 1.17 0.60 0 -4 5 -2.61 2.53 0 4 -5 0.96 0.51 0 4 -6 128.96 4.62 0 4 6 126.97 11.13 0 -4 -6 132.98 12.71 0 -4 6 123.32 5.35 0 -4 -6 134.30 3.82 0 -4 -6 129.17 4.82 0 -4 6 126.79 15.90 0 -4 6 135.79 15.69 0 4 -7 0.30 0.56 0 -4 -7 0.21 0.34 0 -4 -7 1.44 0.72 0 -4 7 -0.25 0.67 0 4 -7 0.30 0.55 0 5 0 8.15 3.06 0 -5 0 -0.19 1.03 0 -5 1 2837.15 67.59 0 5 -1 2606.54 69.43 0 5 1 2828.26 66.98 0 -5 -1 2872.38 63.38 0 5 -2 0.58 0.29 0 -5 -2 -0.05 0.21 0 5 2 2.38 1.25 0 -5 2 0.55 0.21 0 -5 2 0.54 0.28 0 -5 -2 0.83 1.24 0 -5 2 2.79 2.16 0 5 -2 0.89 1.63 0 -5 3 2064.72 66.91 0 -5 3 1937.02 34.58 0 -5 3 1826.19 35.66 0 -5 -3 1886.23 48.89 0 5 3 1918.79 48.35 0 -5 3 2004.48 59.00 0 5 4 5.73 2.65 0 -5 -4 0.54 0.42 0 -5 4 1.18 2.50 0 -5 4 1.47 0.57 0 -5 4 5.97 4.35 0 5 -4 3.40 0.74 0 -5 -4 0.38 0.36 0 -5 5 1190.26 49.83 0 -5 5 1187.50 24.26 0 -5 -5 1207.98 40.08 0 -5 5 1138.28 47.60 0 -5 -5 1185.29 22.49 0 5 5 1137.49 36.24 0 -5 -5 1169.30 23.46 0 5 -5 1167.79 23.12 0 -5 -6 0.06 0.41 0 -5 6 5.22 4.99 0 5 6 -1.51 1.99 0 -5 6 0.43 0.64 0 -5 -6 -0.10 0.32 0 5 -6 -0.03 0.39 0 -5 -7 349.18 9.80 0 5 -7 341.39 9.38 0 -5 -7 346.52 8.06 0 -5 7 314.02 27.88 0 5 -7 354.77 10.19 0 -5 7 351.94 10.93 0 -6 0 1129.99 20.51 0 6 0 1109.29 38.07 0 -6 0 1074.17 35.12 0 -6 0 1151.92 21.20 0 -6 1 0.12 0.16 0 -6 -1 0.22 0.17 0 6 -1 -1.42 1.15 0 -6 -1 0.77 0.31 0 6 1 0.65 1.41 0 -6 -1 2.04 1.50 0 -6 1 -0.93 1.51 0 -6 1 -0.01 0.13 0 6 1 0.90 0.28 0 6 -2 725.89 33.80 0 6 2 696.97 26.07 0 -6 -2 719.14 25.34 0 6 2 684.77 12.66 0 -6 2 725.59 30.65 0 -6 2 690.24 13.65 0 6 -2 707.44 13.84 0 -6 2 685.60 13.89 0 -6 -2 683.80 14.09 0 -6 3 0.88 2.49 0 6 3 0.14 1.20 0 -6 -3 3.22 2.14 0 -6 4 331.71 6.85 0 -6 4 311.83 8.30 0 -6 -4 314.01 17.51 0 -6 -4 331.57 7.80 0 -6 4 316.93 24.54 0 6 4 331.15 17.13 0 6 -4 323.64 7.86 0 -6 4 339.07 23.35 0 -6 5 0.09 0.58 0 -6 5 0.23 0.25 0 -6 5 0.38 0.28 0 6 -5 1.20 0.62 0 -6 5 -0.58 3.42 0 -6 5 -1.49 3.15 0 -6 -5 0.17 1.44 0 -6 -5 0.24 0.26 0 6 5 0.74 2.05 0 -6 -5 0.30 0.46 0 -6 6 37.66 9.17 0 -6 6 24.30 9.09 0 6 -6 25.76 2.01 0 -6 -6 26.61 2.11 0 -6 6 28.08 2.44 0 -6 -6 24.70 1.70 0 -6 7 0.43 0.71 0 -6 7 8.10 6.25 0 -6 -7 -0.15 0.63 0 -6 -7 0.49 0.46 0 6 -7 -0.35 0.65 0 -7 0 -0.29 1.66 0 7 0 0.73 2.46 0 -7 0 0.06 0.14 0 -7 0 0.28 0.30 0 7 -1 2284.28 75.00 0 -7 -1 2405.47 61.64 0 -7 1 2592.32 67.08 0 7 1 2427.85 64.99 0 7 -2 0.30 0.32 0 7 2 1.07 0.25 0 7 -2 6.88 4.04 0 -7 2 -1.89 1.81 0 -7 -2 1.16 1.68 0 7 2 0.87 1.47 0 -7 -2 0.96 0.43 0 -7 2 1.66 0.49 0 -7 -3 729.13 14.71 0 -7 3 666.86 32.98 0 -7 3 709.60 14.74 0 7 -3 709.06 14.42 0 -7 -3 718.79 27.35 0 -7 3 715.34 13.95 0 7 3 660.61 27.22 0 -7 4 4.23 4.35 0 -7 4 11.79 4.22 0 -7 5 928.86 17.25 0 7 5 879.21 33.02 0 7 -5 986.68 19.31 0 -7 5 897.54 44.18 0 -7 5 906.10 46.58 0 -7 5 920.70 20.20 0 -7 -5 918.27 35.47 0 -7 -5 968.04 19.24 0 -7 6 7.71 5.68 0 -7 6 8.81 6.55 0 -7 6 1.58 0.85 0 -7 -7 115.67 4.18 0 8 0 535.18 28.52 0 -8 0 542.42 10.75 0 8 0 539.21 11.31 0 -8 0 524.35 11.51 0 -8 0 502.41 33.07 0 -8 -1 -0.32 0.26 0 -8 1 -0.15 0.26 0 -8 1 0.52 0.35 0 -8 -1 0.90 0.34 0 8 -1 2.34 3.24 0 8 1 -2.08 1.85 0 -8 1 0.32 1.91 0 8 -1 0.29 0.30 0 8 1 0.27 0.28 0 8 2 1503.61 27.33 0 -8 2 1510.41 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62.49 9.34 10 -5 5 64.74 3.61 -10 5 5 43.04 10.09 -10 -5 -5 66.46 2.76 -10 -5 6 93.25 19.75 -10 -5 6 148.69 20.62 10 -5 -6 135.88 5.31 -10 5 -6 142.65 4.36 10 -5 -6 133.95 4.67 -10 -5 -6 140.05 4.79 10 -5 6 125.76 14.53 10 -5 6 138.32 5.93 -10 -5 -6 124.79 4.12 10 5 -6 139.58 5.25 10 5 -6 137.53 5.71 10 -6 0 247.76 6.38 -10 -6 0 271.16 17.35 10 6 0 255.39 6.96 10 -6 0 250.55 18.57 10 -6 0 260.42 6.77 -10 6 0 264.14 19.25 -10 -6 0 235.73 16.31 10 -6 -1 23.94 1.67 -10 -6 1 14.37 5.44 -10 6 -1 23.44 6.56 10 6 1 22.14 1.60 -10 -6 1 15.20 5.76 10 -6 -1 21.67 1.53 10 -6 -1 17.21 5.06 10 6 -1 21.43 1.34 10 -6 1 21.86 1.43 -10 -6 -1 21.31 5.02 -10 6 1 25.54 6.48 -10 -6 -1 15.97 4.33 10 6 -1 23.64 1.81 10 -6 1 18.52 5.87 10 -6 1 20.95 1.57 -10 6 -2 46.06 8.00 -10 -6 2 39.33 9.07 10 -6 -2 41.21 2.31 10 6 2 42.31 2.19 10 -6 -2 40.56 2.27 10 -6 -2 45.26 1.83 -10 -6 2 29.44 7.66 10 -6 -2 28.64 8.23 -10 6 2 55.50 9.00 -10 -6 -2 40.88 4.20 -10 -6 -2 43.23 4.79 10 -6 2 43.10 9.38 10 6 -2 44.81 2.10 10 6 -2 40.43 2.52 10 -6 2 45.71 2.42 10 -6 2 43.93 1.93 10 -6 -3 9.08 0.79 10 -6 -3 9.79 1.18 10 -6 -3 5.83 3.88 10 -6 -3 11.80 1.30 -10 6 -3 9.94 0.79 -10 -6 3 9.38 4.81 -10 6 -3 5.28 3.85 10 6 3 9.08 0.99 10 -6 -3 13.69 1.30 -10 -6 3 0.79 3.96 -10 -6 -3 8.38 1.30 -10 6 3 6.54 3.75 10 6 -3 10.26 1.11 10 -6 3 10.74 0.88 10 -6 3 9.87 4.54 10 6 -3 12.32 1.46 10 -6 3 11.83 1.35 10 -6 -4 40.51 1.50 -10 -6 4 25.28 9.95 10 -6 -4 36.82 2.27 -10 6 -4 40.33 1.77 10 6 4 39.99 1.96 10 -6 -4 36.80 11.36 -10 -6 4 40.55 11.40 10 -6 -4 40.10 2.34 -10 6 -4 43.40 10.58 10 -6 4 42.50 2.74 10 -6 4 40.21 1.54 10 6 -4 39.96 2.31 -10 -6 -4 40.35 2.35 -10 6 4 33.80 8.73 10 6 -4 38.94 2.71 10 -6 -5 11.43 1.44 -10 -6 5 24.54 8.62 -10 6 -5 10.12 1.00 -10 -6 5 13.27 7.25 10 -6 -5 9.43 1.40 10 -6 -5 17.97 5.62 -10 6 -5 14.86 7.67 10 -6 5 10.00 1.67 10 -6 5 6.21 4.68 -10 -6 -5 9.77 1.13 10 6 -5 9.61 1.52 -10 -6 -5 9.49 1.16 10 6 -5 10.01 1.74 -10 6 5 4.04 4.84 -10 -6 6 -7.43 6.74 10 -6 -6 11.47 1.41 -10 6 -6 11.48 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28.95 1.89 -13 5 -1 33.24 8.22 13 -5 -1 37.11 9.17 13 -5 -1 29.94 1.77 -13 -5 1 33.91 8.40 13 -5 -1 27.79 1.38 13 -5 -1 28.28 1.92 13 5 1 28.53 2.02 -13 -5 -1 37.09 6.05 13 -5 1 32.89 2.05 -13 -5 -1 40.50 5.85 13 5 -1 31.23 1.05 13 5 -1 27.14 1.11 13 5 -1 31.80 1.58 13 -5 1 39.89 8.81 13 5 -1 27.63 2.12 -13 5 1 37.97 8.80 13 -5 1 31.05 1.73 13 5 -1 24.98 6.60 13 -5 1 29.89 1.08 -13 -5 2 407.92 25.81 13 5 2 383.39 7.72 13 5 2 369.61 9.25 13 -5 -2 362.83 9.29 13 -5 -2 387.28 8.60 13 -5 -2 379.83 8.34 13 -5 -2 376.26 26.32 13 -5 -2 373.90 9.05 -13 5 -2 409.82 24.20 13 5 -2 376.12 8.50 13 -5 2 355.90 7.22 13 5 -2 378.50 9.96 13 5 -2 371.64 25.48 13 -5 2 338.85 21.81 13 -5 2 367.36 8.34 -13 -5 -2 416.60 14.84 13 5 -2 395.37 7.71 13 -5 2 360.23 9.31 -13 5 2 351.11 23.83 -13 5 -3 79.07 10.97 13 -5 -3 76.05 3.50 -13 -5 3 79.33 11.51 13 -5 -3 75.28 3.24 13 -5 -3 76.52 3.01 13 -5 -3 77.70 2.81 13 -5 -3 74.85 13.11 13 5 3 73.43 2.71 13 5 3 77.35 3.24 13 -5 3 74.23 3.51 13 -5 3 75.67 2.60 13 5 -3 70.26 12.41 13 5 -3 74.86 3.78 13 5 -3 81.49 3.15 13 -5 3 83.93 10.69 -13 5 3 82.74 12.06 13 5 4 73.14 3.09 13 -5 -4 75.59 3.31 13 5 4 77.44 3.24 13 -5 -4 69.73 15.42 -13 -5 4 76.79 13.18 13 -5 -4 74.14 3.24 13 -5 -4 78.14 2.74 -13 5 -4 72.56 21.51 -13 5 -4 74.20 2.58 -13 -5 -4 73.28 2.80 13 5 -4 59.28 13.05 -13 -5 -4 75.25 3.25 13 -5 4 73.40 3.74 13 5 -4 69.90 3.78 13 -5 4 73.61 10.12 -13 5 4 77.88 12.31 13 5 -4 76.64 3.31 -13 -5 5 28.05 7.20 13 -5 -5 13.41 1.07 -13 5 -5 12.48 0.94 -13 5 -5 15.47 6.27 13 -5 -5 15.56 1.59 13 5 5 15.99 1.50 13 -5 -5 13.49 1.45 13 5 -5 15.19 1.90 13 5 -5 15.20 1.61 13 5 -5 -0.42 7.04 -13 5 5 13.76 6.94 13 -5 5 16.26 1.87 -13 -5 -5 13.62 1.39 13 -5 5 9.63 5.47 13 -5 -6 46.02 2.68 -13 5 -6 43.38 1.99 -13 -5 6 65.90 15.07 13 -5 -6 41.93 4.27 -13 -5 -6 41.47 2.36 13 5 -6 44.83 2.88 -13 -5 -6 42.02 2.24 13 -5 6 33.18 7.82 13 -5 6 41.92 3.30 13 5 -6 37.86 3.89 -13 -6 0 644.75 30.44 13 -6 0 596.61 32.14 13 6 0 661.05 14.79 -13 6 0 656.12 33.52 13 -6 0 627.34 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-1 -1 -1.31 5.49 20 -1 -1 7.88 1.43 -20 1 -1 8.73 3.97 20 -1 -1 4.64 1.01 20 1 1 2.22 5.30 20 -1 1 5.01 1.19 20 -1 1 5.64 1.08 -20 1 1 1.38 3.96 20 -1 1 14.24 4.25 20 1 -1 6.09 1.40 20 1 -1 7.27 1.12 -20 -1 -1 7.31 4.06 20 1 -1 5.64 0.52 20 1 2 42.77 9.16 20 -1 -2 40.78 1.65 -20 1 -2 43.73 9.57 20 1 2 35.63 2.73 20 -1 -2 36.15 11.48 -20 -1 2 28.69 7.30 20 -1 -2 38.76 2.67 20 -1 -2 41.88 2.49 -20 1 2 65.28 9.67 20 -1 2 41.91 2.56 -20 -1 -2 53.49 12.33 20 -1 2 52.57 8.78 20 -1 2 40.72 2.87 20 1 -2 38.45 2.23 20 1 -2 40.15 1.70 20 1 -2 42.41 2.94 20 -1 -3 43.27 2.07 20 1 3 40.47 2.92 20 1 3 31.08 7.03 20 -1 -3 50.16 14.56 20 -1 -3 46.58 2.95 -20 1 -3 40.31 8.20 20 -1 -3 43.34 2.66 20 1 3 42.94 2.60 20 -1 3 34.58 8.96 20 -1 3 42.33 3.07 20 1 -3 44.14 2.14 -20 1 3 34.43 9.57 -20 -1 -3 34.06 5.93 20 -1 3 39.21 2.63 20 1 -3 42.86 12.89 20 1 -3 43.50 3.04 20 1 -3 42.49 2.46 20 -1 -4 38.69 2.73 20 -1 -4 41.71 13.50 -20 -1 4 23.96 11.14 20 -1 -4 39.30 2.25 -20 1 -4 57.27 7.16 20 -1 -4 42.52 2.77 20 1 4 40.72 2.72 20 1 -4 25.86 17.20 20 -1 4 39.76 3.06 20 1 -4 36.35 2.85 20 1 -4 38.97 2.26 -20 1 4 38.57 8.93 20 1 -4 40.47 2.51 20 -1 4 35.73 8.22 20 -1 4 38.66 2.74 20 2 0 0.74 0.45 -20 -2 0 2.02 3.34 20 -2 0 0.08 0.50 -20 2 0 -4.23 2.45 20 -2 0 0.87 0.68 20 2 0 12.53 5.45 20 2 0 0.93 0.55 20 2 1 98.21 4.50 20 2 1 97.63 3.45 -20 -2 1 87.39 12.76 20 -2 -1 91.58 3.89 20 2 1 64.87 10.90 20 -2 -1 93.38 4.21 20 -2 -1 80.98 16.86 -20 2 -1 98.14 13.48 20 -2 1 92.44 3.89 20 2 -1 96.58 3.40 20 2 -1 98.14 4.62 20 2 -1 99.03 3.03 -20 2 1 99.36 13.56 20 2 -1 106.77 16.25 -20 -2 -1 86.07 9.93 20 -2 1 98.35 12.84 20 -2 1 88.57 4.88 20 -2 -2 1.25 0.65 20 -2 -2 0.76 0.41 20 2 2 0.50 0.71 -20 -2 2 -2.57 3.96 20 2 2 0.87 0.53 20 -2 -2 1.92 0.67 -20 2 -2 -3.82 3.14 20 2 2 6.44 3.25 20 -2 -2 -4.26 7.00 20 2 -2 0.26 0.43 20 -2 2 2.06 0.87 20 -2 2 1.03 0.74 20 -2 2 2.29 3.85 -20 -2 -2 0.98 2.67 20 2 -2 2.89 6.45 20 2 -2 0.27 0.37 20 2 -2 0.46 0.68 20 -2 -3 84.10 3.01 -20 2 -3 91.28 10.64 20 2 3 84.70 4.26 20 2 3 80.43 7.54 20 -2 -3 77.45 3.80 20 -2 -3 84.77 3.92 20 -2 -3 68.35 17.66 -20 -2 3 72.47 15.10 20 2 3 81.24 3.56 20 -2 3 82.84 4.36 20 2 -3 80.57 3.38 20 -2 3 71.45 11.16 -20 2 3 85.64 14.60 20 2 -3 71.51 16.55 20 2 -3 89.04 4.46 20 -2 3 85.01 4.02 20 -3 0 59.07 3.29 20 3 0 57.31 2.38 20 3 0 69.67 13.84 -20 -3 0 55.13 9.19 20 3 0 59.53 3.55 -20 3 0 43.59 9.66 20 -3 0 59.04 14.86 20 -3 0 58.65 3.10 20 -3 -1 0.35 0.51 20 3 1 1.11 0.82 20 -3 -1 0.58 0.48 -20 3 -1 -0.73 3.63 -20 -3 1 0.60 3.76 20 -3 -1 -9.33 6.07 20 3 1 2.23 3.68 20 -3 -1 0.80 0.63 20 3 -1 0.65 0.50 20 -3 1 1.43 3.22 -20 3 1 5.95 4.92 20 3 -1 1.06 0.49 -20 -3 -1 0.84 2.82 20 3 -1 0.26 0.28 20 -3 1 0.60 0.62 20 3 -1 9.64 5.32 20 -3 1 0.07 0.50 20 -3 -2 9.50 10.80 20 3 2 22.93 2.18 20 -3 -2 23.70 2.03 20 -3 -2 22.63 1.23 20 -3 -2 22.06 1.87 20 3 2 34.41 5.99 20 3 2 23.99 1.64 -20 -3 2 30.14 10.24 20 -3 -2 22.99 2.03 -20 3 2 37.75 10.07 20 -3 2 24.33 7.86 20 -3 2 26.35 2.36 20 3 -2 17.20 9.29 20 3 -2 22.16 1.37 20 3 -2 24.18 2.38 20 -3 2 23.58 2.03 20 3 -2 23.89 1.58 -20 3 -3 17.09 6.59 20 -3 -3 16.16 18.11 20 -3 -3 23.82 2.13 -20 -3 3 17.85 7.74 20 -3 -3 25.84 1.62 20 3 3 24.07 2.27 20 -3 -3 25.45 2.00 20 3 3 25.63 1.84 20 -3 -3 21.50 1.94 -20 3 3 16.63 7.33 20 3 -3 16.79 10.05 20 3 -3 26.58 1.72 20 3 -3 26.12 1.80 20 -3 3 24.26 2.21 20 3 -3 21.63 2.32 20 -4 0 3.25 0.90 20 -4 0 -0.21 6.67 20 4 0 -4.56 4.04 -20 4 0 -1.83 4.24 -20 -4 0 0.28 3.33 -20 -4 1 83.13 12.20 20 -4 -1 81.66 3.88 20 4 1 95.44 10.41 -20 4 -1 79.28 12.51 20 -4 -1 86.17 3.73 20 4 1 85.79 4.32 20 -4 -1 74.96 16.84 20 4 1 81.33 2.82 20 -4 -1 86.72 3.94 20 -4 1 79.25 4.05 20 -4 1 80.31 14.33 20 4 -1 87.28 4.49 -20 4 1 98.96 12.81 20 4 -1 82.60 2.81 20 -4 1 80.60 3.87 -20 -4 -1 64.71 9.21 20 -4 -2 18.18 7.40 20 -4 -2 0.78 0.78 20 -4 -2 1.10 0.70 20 -4 -2 1.21 1.08 20 4 2 1.48 0.63 20 4 2 1.35 0.75 -20 4 -2 0.37 6.04 20 -4 -2 2.00 0.52 -20 -4 2 -1.63 4.63 -20 -4 -2 -0.83 2.48 -20 4 2 1.57 5.30 20 4 -2 -1.95 6.95 20 -4 2 1.11 0.78 20 4 -2 2.58 0.66 20 4 -2 1.34 0.54 20 -4 2 2.45 0.89 20 4 -2 2.61 1.11 20 -4 2 13.57 6.62 20 4 3 11.79 1.35 20 -4 -3 11.61 1.45 20 -4 -3 11.48 1.54 20 -4 -3 2.99 8.84 -20 4 -3 2.01 6.67 20 -4 -3 12.72 1.61 -20 -4 3 24.25 7.94 20 4 3 15.22 1.83 20 -4 -3 12.99 1.20 20 4 -3 14.59 1.29 20 -4 3 -1.95 6.41 20 4 -3 -5.54 9.25 20 -4 3 12.77 1.74 20 4 -3 12.22 1.28 20 4 -3 18.15 2.15 -20 4 3 -2.30 5.84 20 5 0 138.74 5.84 -20 -5 0 138.05 13.77 20 -5 0 129.25 18.34 -20 5 0 166.57 18.67 20 -5 0 140.61 5.42 20 -5 0 142.80 5.46 20 5 0 130.71 15.66 20 -5 0 146.25 5.05 20 -5 -1 1.56 0.75 20 5 1 1.60 0.78 -20 -5 1 -3.64 6.16 -20 5 -1 2.10 5.21 20 -5 -1 1.26 0.75 20 -5 -1 -1.28 7.49 20 -5 -1 1.54 0.84 20 -5 1 1.03 6.26 -20 -5 -1 -1.75 2.81 20 5 -1 1.92 6.22 20 -5 1 3.23 1.02 20 5 -1 3.24 1.24 20 -5 1 2.41 0.93 -20 5 1 1.10 5.90 20 -5 1 2.39 0.81 20 -5 -2 232.44 6.93 20 -5 -2 220.14 6.88 20 -5 -2 220.82 5.30 20 -5 -2 221.35 7.29 20 5 2 215.04 7.41 20 -5 -2 190.99 24.33 -20 5 -2 209.88 20.33 -20 -5 2 208.29 21.07 -20 -5 -2 233.35 12.39 20 5 -2 225.74 5.77 20 5 -2 223.77 5.33 20 -5 2 203.78 21.39 20 5 -2 222.42 9.14 -20 5 2 198.26 22.10 20 -5 2 208.42 7.19 20 6 0 53.22 3.51 20 -6 0 62.42 15.47 -20 -6 0 45.11 10.22 20 -6 0 60.19 3.64 20 -6 0 54.43 3.20 20 -6 0 54.31 3.28 -20 -6 1 6.70 5.64 20 -6 -1 6.39 1.26 20 -6 -1 5.35 1.17 20 6 1 6.56 1.57 -20 6 -1 14.26 5.19 20 -6 -1 28.28 11.48 20 -6 1 6.87 1.19 -20 6 1 17.05 7.52 20 -6 1 5.22 1.44 20 6 -1 5.93 1.44 20 -6 1 4.95 6.83 -20 -6 -1 7.81 3.00 20 -6 -2 4.26 1.11 20 -6 -2 2.78 0.89 20 -6 -2 3.63 1.01 20 6 2 4.22 1.18 20 -6 -2 4.10 1.18 20 -6 -2 -10.25 8.30 20 6 -2 2.93 1.18 20 -6 2 3.36 0.91 20 -6 2 3.66 1.15 20 6 -2 3.77 0.84 -20 -6 -2 1.46 2.45 -20 6 2 14.29 7.65 21 0 0 -3.05 4.77 21 0 0 -0.02 0.48 21 0 -1 -1.83 4.61 21 0 1 -0.10 0.42 -21 0 -1 1.40 3.15 21 0 -1 0.45 0.54 21 0 1 -4.43 4.05 21 0 -1 1.35 0.88 -21 0 1 -2.13 3.05 21 0 1 -0.12 0.54 21 0 2 -0.51 0.47 21 0 2 -5.00 4.55 21 0 -2 -0.43 0.35 21 0 -2 0.11 0.65 -21 0 -2 -1.87 3.28 21 0 -2 0.02 0.46 21 0 -2 -7.48 7.94 21 0 2 -0.36 0.56 21 0 -3 -13.32 9.21 21 0 3 0.37 0.84 21 0 3 0.47 0.62 -21 0 3 -5.79 5.44 21 0 -3 0.27 0.50 21 0 -3 0.79 0.65 21 0 -3 0.54 0.61 21 0 3 -5.50 4.68 21 -1 0 224.71 20.90 21 -1 0 222.27 6.65 -21 -1 0 272.17 19.22 21 1 0 248.60 22.25 21 -1 0 226.58 7.53 21 1 0 231.86 7.71 21 1 0 224.33 8.34 -21 1 0 230.63 19.31 21 -1 -1 -4.46 5.25 21 1 1 -4.68 4.86 -21 -1 1 1.36 3.34 21 1 1 0.36 0.59 -21 1 -1 -2.76 3.63 21 -1 -1 1.06 0.72 21 -1 -1 0.72 0.59 21 1 1 0.89 0.73 21 1 -1 0.46 0.51 21 -1 1 0.16 0.47 -21 -1 -1 -0.62 3.71 21 -1 1 11.30 5.85 21 -1 1 0.93 0.80 -21 1 1 3.93 4.64 21 1 -1 0.92 0.75 21 1 2 119.57 17.70 -21 1 -2 122.42 13.17 21 -1 -2 132.82 20.61 -21 -1 2 146.01 16.17 21 -1 -2 131.94 4.88 21 1 2 143.40 5.80 21 1 2 139.10 4.78 21 -1 -2 136.60 5.45 21 -1 -2 125.51 3.50 21 -1 2 139.69 5.05 21 1 -2 144.14 4.72 21 -1 2 128.49 15.25 21 1 -2 133.91 5.60 21 1 -2 134.29 21.56 -21 1 2 153.26 16.54 -21 -1 -2 131.71 12.33 21 1 -2 134.12 3.57 21 -1 2 139.54 5.71 21 -1 -3 2.51 0.70 21 1 3 10.15 4.18 -21 -1 3 9.59 7.05 21 -1 -3 -18.94 10.40 21 -1 -3 3.54 0.99 -21 1 -3 -5.50 3.77 21 -1 -3 7.71 1.57 21 1 3 3.50 0.94 21 -1 3 3.12 4.25 21 1 -3 3.24 1.14 -21 -1 -3 9.23 3.32 21 1 -3 3.03 0.73 21 -1 3 1.98 0.94 21 1 -3 3.49 0.89 -21 1 3 0.03 6.88 21 -1 3 2.03 0.98 21 1 -3 -3.76 8.52 -21 2 0 34.26 9.46 21 2 0 46.28 2.29 -21 -2 0 52.97 9.17 21 2 0 36.25 9.76 21 2 0 47.60 3.17 21 -2 0 48.75 2.76 21 -2 0 41.67 2.89 21 -2 -1 28.41 10.51 -21 2 -1 37.64 9.48 21 2 1 42.71 2.99 21 2 1 59.98 9.63 -21 -2 1 40.81 9.82 21 -2 -1 43.82 2.91 21 -2 -1 44.70 2.68 21 2 1 41.52 2.24 21 -2 1 42.86 2.62 21 2 -1 48.58 3.27 21 2 -1 39.89 2.16 -21 2 1 25.93 8.26 21 -2 1 43.96 10.45 21 2 -1 26.70 9.99 -21 -2 -1 44.11 9.02 21 -2 1 40.38 2.83 -21 -2 2 118.11 15.40 21 -2 -2 105.51 18.53 21 -2 -2 104.80 4.41 -21 2 -2 111.20 12.94 21 -2 -2 110.23 4.69 21 2 2 81.26 11.56 21 2 2 103.18 4.91 21 2 2 106.89 4.00 21 2 -2 112.95 16.98 21 -2 2 112.16 5.10 21 2 -2 107.98 3.88 21 2 -2 116.50 5.21 21 -2 2 112.81 4.58 21 2 -2 110.66 3.19 -21 -2 -2 102.01 10.25 -21 2 2 107.59 14.83 21 -2 2 105.49 14.06 -21 2 -3 133.26 15.86 21 -2 -3 141.58 4.07 21 2 3 131.01 4.81 -21 -2 3 130.64 17.75 21 -2 -3 119.83 24.04 21 -2 -3 137.24 5.26 21 -2 -3 138.70 5.35 21 2 -3 117.85 20.43 21 -2 3 140.56 5.43 21 -2 3 132.41 5.81 21 -2 3 124.78 16.45 -21 -2 -3 151.60 9.29 21 2 -3 141.12 4.32 21 2 -3 129.68 6.54 -21 2 3 108.45 17.52 21 2 -3 132.74 4.60 21 -3 0 62.76 15.08 21 3 0 88.81 3.12 21 3 0 105.85 14.29 -21 3 0 82.89 12.38 21 -3 0 83.13 3.85 21 -3 0 85.66 4.16 -21 -3 0 81.79 11.44 21 3 0 88.66 4.50 21 3 1 6.06 6.58 21 3 1 21.09 2.18 -21 3 -1 14.18 6.20 21 -3 -1 20.09 2.00 21 -3 -1 17.85 1.84 21 -3 -1 2.49 8.14 21 3 1 21.75 1.52 -21 -3 1 17.91 6.74 21 -3 1 32.73 9.33 21 -3 1 20.90 2.11 21 3 -1 23.15 1.46 21 -3 1 23.35 2.00 21 3 -1 24.52 2.36 21 3 -1 24.61 8.75 -21 -3 -1 22.69 6.45 21 3 2 163.75 6.27 21 3 2 163.48 4.86 -21 3 -2 149.86 16.21 21 -3 -2 132.16 19.88 21 3 2 166.92 13.63 21 -3 -2 164.81 5.88 -21 -3 2 126.72 16.39 21 -3 -2 162.14 5.79 21 3 -2 160.65 4.26 21 3 -2 160.14 4.73 21 -3 2 166.73 18.24 21 -3 2 151.84 5.67 21 3 -2 184.44 22.92 -21 -3 -2 141.65 11.41 -21 3 2 122.21 17.31 21 4 0 29.96 10.55 21 -4 0 25.26 2.24 -21 4 0 18.95 8.38 21 4 0 25.30 1.49 -21 -4 0 19.45 5.87 21 4 0 23.19 2.32 21 -4 0 19.16 9.03 21 -4 0 26.59 2.21 21 4 1 111.16 15.22 21 -4 -1 117.65 4.61 -21 4 -1 145.73 16.14 21 -4 -1 136.32 19.62 -21 -4 1 101.62 14.82 21 4 1 120.01 5.31 21 -4 -1 127.35 5.04 21 4 1 119.57 3.67 21 -4 -1 115.08 4.89 -21 4 1 138.27 17.12 21 -4 1 126.20 16.86 21 -4 1 113.92 5.11 21 4 -1 121.86 7.49 21 4 -1 141.56 16.30 21 -4 1 118.77 4.91 21 4 -1 118.17 3.62 -21 -4 -1 134.18 12.01 21 -4 -2 71.62 3.61 -21 4 -2 83.66 11.82 21 4 2 69.58 2.78 21 4 2 61.01 4.29 -21 -4 2 75.40 15.37 21 -4 -2 73.71 3.82 21 -4 -2 72.07 3.53 21 -4 -2 45.37 16.30 -21 -4 -2 72.98 7.32 21 4 -2 71.02 4.21 21 4 -2 65.25 2.67 21 4 -2 71.17 2.63 21 -4 2 70.73 3.77 -21 4 2 56.90 13.64 21 -4 2 67.54 3.95 21 -5 0 10.49 8.49 -21 5 0 0.72 6.31 21 5 0 22.83 6.59 21 5 0 10.74 2.34 -21 -5 0 10.58 4.99 21 -5 0 10.10 1.66 21 -5 0 9.90 1.61 21 -5 0 11.37 1.82 21 -5 -1 20.29 1.89 21 -5 -1 15.97 2.19 21 -5 -1 23.99 11.02 21 -5 -1 17.04 1.85 -21 5 -1 11.88 8.19 -21 -5 1 22.37 6.55 21 -5 1 2.91 5.81 21 -5 1 17.29 1.64 21 5 -1 18.15 2.20 -21 -5 -1 15.73 4.95 21 5 -1 -1.73 10.69 -21 5 1 10.58 7.98 21 -5 1 20.85 3.82 21 -5 1 18.61 2.00 -22 0 0 9.89 5.83 22 0 0 5.21 1.38 22 0 0 5.27 1.11 22 0 0 22.76 7.82 22 0 1 89.25 3.75 -22 0 1 79.91 12.87 22 0 1 87.92 14.49 -22 0 -1 84.92 11.59 22 0 -1 82.99 4.30 22 0 1 91.73 6.38 22 0 -1 89.41 3.72 22 0 -2 34.65 3.78 22 0 2 30.06 2.62 22 0 2 32.37 2.23 -22 0 2 31.71 11.39 -22 0 -2 25.72 8.14 22 0 -2 4.18 10.69 22 0 -2 30.29 2.18 22 0 2 37.68 9.21 22 -1 0 -7.10 5.82 22 -1 0 0.40 0.55 22 1 0 0.70 0.60 -22 1 0 8.56 4.00 -22 -1 0 -2.83 3.90 22 -1 0 0.02 0.56 22 1 0 -0.13 0.47 -22 -1 1 17.35 6.71 22 1 1 17.52 1.57 22 -1 -1 22.58 1.84 22 1 1 27.97 7.94 22 -1 -1 28.84 9.90 22 -1 -1 17.32 1.96 -22 1 -1 9.84 5.89 22 -1 1 19.55 1.79 -22 1 1 10.80 5.14 22 -1 1 28.78 8.56 22 1 -1 15.41 2.04 22 1 -1 20.53 1.65 -22 -1 -1 8.24 4.90 22 -1 -2 29.27 2.21 22 -1 -2 19.63 11.75 -22 1 -2 13.93 6.00 22 1 2 26.86 1.98 22 -1 -2 28.98 2.45 22 1 2 12.36 6.97 22 1 2 25.89 2.49 -22 -1 2 23.72 6.36 22 -1 2 28.28 2.22 22 -1 2 30.48 8.41 22 -1 2 28.46 2.58 22 1 -2 41.56 9.66 22 1 -2 28.28 1.99 22 1 -2 30.17 3.01 -22 -1 -2 23.15 6.22 -22 1 2 32.37 9.28 22 2 0 -4.72 5.20 -22 2 0 8.58 5.71 -22 -2 0 1.79 4.05 22 -2 0 4.33 1.14 22 2 0 3.01 0.75 22 -2 0 -8.92 5.56 22 -2 0 5.31 1.25 22 2 1 254.64 6.86 -22 -2 1 239.16 20.98 22 2 1 254.06 20.66 22 2 1 259.60 10.78 22 -2 -1 249.48 7.53 -22 2 -1 257.83 20.69 22 -2 -1 239.26 24.79 22 -2 -1 270.02 8.28 -22 -2 -1 260.45 18.54 22 2 -1 194.87 23.62 22 -2 1 256.94 11.48 22 2 -1 279.58 7.93 -22 2 1 265.34 22.22 22 -2 1 254.52 7.59 22 -2 1 189.71 28.03 22 -2 -2 5.80 1.26 -22 2 -2 10.37 6.68 22 2 2 0.78 5.83 22 -2 -2 5.47 1.29 22 2 2 4.38 1.21 22 2 2 5.19 1.04 22 -2 -2 16.71 9.74 22 2 -2 5.31 1.35 22 -2 2 5.62 6.35 -22 2 2 12.88 7.89 22 2 -2 6.65 1.12 22 -2 2 6.57 1.54 22 2 -2 7.50 15.27 22 -2 2 5.32 1.26 -22 -2 -2 6.69 4.01 22 -3 0 129.77 6.21 -22 3 0 141.63 16.88 -22 -3 0 105.16 13.42 22 3 0 141.45 4.27 22 -3 0 131.13 5.13 22 3 0 153.00 18.59 22 3 0 140.95 5.92 22 3 1 4.81 4.79 22 3 1 2.81 1.09 -22 -3 1 14.53 5.13 22 -3 -1 5.31 1.26 22 3 1 3.30 0.80 22 -3 -1 -3.46 9.46 -22 3 -1 1.85 3.99 22 -3 -1 3.21 0.97 22 -3 1 5.43 1.44 22 -3 1 9.88 6.48 22 3 -1 6.50 8.08 22 3 -1 3.65 0.70 22 3 -1 4.27 1.34 -22 -3 -1 -8.99 4.76 -22 3 1 -4.52 4.95 22 -3 1 3.75 1.02 22 -4 0 58.08 4.48 22 4 0 60.17 3.81 22 -4 0 60.37 3.42 22 4 0 38.43 11.12 -22 -4 0 65.35 12.41 -23 0 0 18.52 6.27 23 0 0 -11.68 10.20 23 -1 0 101.70 4.24 23 -1 0 98.32 4.85 23 1 0 96.78 24.10 23 1 0 98.02 3.85 23 1 0 103.46 4.97 -23 -1 0 99.46 17.04 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 71574 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' 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 Ag1 Ag 0.73769(2) 0.46052(2) 0.3972(9) 0.02443(10) Uani 1 1 d . U . . . P1 P 0.58208(4) 0.30227(7) 0.3910(9) 0.02221(16) Uani 1 1 d . U . . . N1 N 0.7944(2) 0.3622(4) 0.6910(11) 0.0190(9) Uani 1 1 d . U . . . OW2 O 0.56462(16) 0.1354(3) -0.0928(14) 0.0388(6) Uani 1 1 d D U . . . O1 O 0.61911(15) 0.3991(3) 0.2579(11) 0.0305(6) Uani 1 1 d . U . . . N2 N 0.80306(12) 0.17013(19) 0.8978(12) 0.0174(4) Uani 1 1 d . U . . . O4 O 0.49594(14) 0.3086(3) 0.3626(11) 0.0338(8) Uani 1 1 d . U . . . N4 N 0.90752(13) 0.3141(2) 0.8844(13) 0.0194(5) Uani 1 1 d . U . . . O3 O 0.60125(18) 0.1691(3) 0.3046(10) 0.0350(7) Uani 1 1 d D U . . . C2 C 0.8767(3) 0.3695(5) 0.6947(12) 0.0200(10) Uani 1 1 d . U . . . H2A H 0.8965 0.3277 0.5715 0.024 Uiso 1 1 calc R U . . . H2B H 0.8918 0.4552 0.6873 0.024 Uiso 1 1 calc R U . . . OW1 O 0.4208 0.5052 0.3860 0.057 Uani 1 1 d D U . . . O2 O 0.60437(19) 0.3056(3) 0.6194(11) 0.0389(7) Uani 1 1 d . U . . . C4 C 0.7749(4) 0.2393(6) 1.0840(12) 0.0232(12) Uani 1 1 d . U . . . H4A H 0.7213 0.2328 1.0880 0.028 Uiso 1 1 calc R U . . . H4B H 0.7941 0.2018 1.2118 0.028 Uiso 1 1 calc R U . . . C6 C 0.88537(15) 0.1826(2) 0.8986(13) 0.0199(5) Uani 1 1 d . U . . . H6A H 0.9052 0.1471 1.0274 0.024 Uiso 1 1 calc R U . . . H6B H 0.9060 0.1377 0.7798 0.024 Uiso 1 1 calc R U . . . C1 C 0.7734(3) 0.2299(5) 0.7053(12) 0.0180(11) Uani 1 1 d . U . . . H1A H 0.7198 0.2231 0.7052 0.022 Uiso 1 1 calc R U . . . H1B H 0.7919 0.1869 0.5817 0.022 Uiso 1 1 calc R U . . . C3 C 0.76652(16) 0.4254(3) 0.8806(16) 0.0202(8) Uani 1 1 d . U . . . H3A H 0.7129 0.4209 0.8821 0.024 Uiso 1 1 calc R U . . . H3B H 0.7803 0.5117 0.8740 0.024 Uiso 1 1 calc R U . . . C5 C 0.8785(3) 0.3781(5) 1.0733(12) 0.0226(10) Uani 1 1 d . U . . . H5A H 0.8938 0.4637 1.0705 0.027 Uiso 1 1 calc R U . . . H5B H 0.8990 0.3404 1.1996 0.027 Uiso 1 1 calc R U . . . N3 N 0.7959(3) 0.3711(4) 1.0803(11) 0.0182(9) Uani 1 1 d . U . . . H1O4 H 0.479(3) 0.375(5) 0.428(11) 0.049(16) Uiso 1 1 d . . . . . H1O3 H 0.588(3) 0.165(5) 0.174(5) 0.052(17) Uiso 1 1 d D . . . . H1W1 H 0.4097 0.5663 0.2739 0.026 Uiso 1 1 d . U . . . H2W1 H 0.4589 0.5439 0.4307 0.026 Uiso 1 1 d D U . . . H1W2 H 0.520(3) 0.144(6) -0.070(13) 0.07(2) Uiso 1 1 d . . . . . H2W2 H 0.584(3) 0.203(4) -0.042(10) 0.07(2) Uiso 1 1 d D . . . . 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 Ag1 0.03051(15) 0.01953(13) 0.02326(14) -0.0005(2) -0.0049(2) 0.00451(8) P1 0.0205(3) 0.0206(3) 0.0255(4) -0.0009(7) -0.0041(7) 0.0015(3) N1 0.021(2) 0.0185(18) 0.0170(17) -0.0005(13) -0.0012(14) 0.0027(15) OW2 0.0337(13) 0.0419(14) 0.0408(16) 0.002(2) -0.001(2) 0.0039(11) O1 0.0288(13) 0.0269(14) 0.0358(15) 0.0029(11) -0.0035(11) -0.0052(12) N2 0.0225(10) 0.0142(9) 0.0155(10) 0.0005(19) -0.002(2) -0.0011(8) O4 0.0217(11) 0.0304(13) 0.049(3) -0.0036(14) -0.0066(14) 0.0002(10) N4 0.0191(10) 0.0172(10) 0.0220(13) -0.0032(18) 0.0010(18) 0.0005(8) O3 0.0450(16) 0.0187(13) 0.0413(16) -0.0007(12) -0.0049(14) 0.0088(12) C2 0.024(2) 0.0172(19) 0.0183(19) 0.0032(15) 0.0019(17) -0.0031(18) OW1 0.072 0.055 0.043 -0.003 0.009 0.033 O2 0.0427(17) 0.0490(19) 0.0251(14) -0.0016(13) -0.0083(13) 0.0045(15) C4 0.027(2) 0.023(3) 0.020(2) -0.001(2) 0.0094(19) -0.003(2) C6 0.0217(12) 0.0155(12) 0.0224(13) 0.002(2) 0.005(2) 0.0041(9) C1 0.025(2) 0.013(2) 0.016(2) -0.0019(17) -0.0008(18) -0.0029(18) C3 0.0248(14) 0.0177(12) 0.018(2) 0.005(2) -0.003(2) 0.0056(10) C5 0.023(2) 0.023(2) 0.022(2) -0.0025(16) -0.0044(17) -0.0013(19) N3 0.025(2) 0.0142(16) 0.0150(16) -0.0026(12) 0.0019(14) -0.0006(15) 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' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 N1 Ag1 N2 123.96(15) . 4_654 N1 Ag1 O1 123.05(13) . . N2 Ag1 O1 89.45(10) 4_654 . N1 Ag1 N3 106.03(9) . 1_554 N2 Ag1 N3 120.50(15) 4_654 1_554 O1 Ag1 N3 88.41(13) . 1_554 O2 P1 O1 113.79(19) . . O2 P1 O4 112.1(2) . . O1 P1 O4 110.27(17) . . O2 P1 O3 107.23(19) . . O1 P1 O3 110.32(19) . . O4 P1 O3 102.53(17) . . C3 N1 C1 108.2(4) . . C3 N1 C2 107.7(3) . . C1 N1 C2 107.8(4) . . C3 N1 Ag1 106.3(3) . . C1 N1 Ag1 111.8(3) . . C2 N1 Ag1 114.8(3) . . H1W2 OW2 H2W2 104(6) . . P1 O1 Ag1 112.55(16) . . C1 N2 C4 107.9(2) . . C1 N2 C6 108.8(4) . . C4 N2 C6 107.0(4) . . C1 N2 Ag1 107.7(3) . 4_645 C4 N2 Ag1 112.1(3) . 4_645 C6 N2 Ag1 113.14(15) . 4_645 P1 O4 H1O4 108(3) . . C2 N4 C5 109.8(2) . . C2 N4 C6 110.2(4) . . C5 N4 C6 107.9(4) . . P1 O3 H1O3 108(4) . . N4 C2 N1 111.9(4) . . N4 C2 H2A 109.2 . . N1 C2 H2A 109.2 . . N4 C2 H2B 109.2 . . N1 C2 H2B 109.2 . . H2A C2 H2B 107.9 . . H1W1 OW1 H2W1 94.081(10) . . N3 C4 N2 112.8(4) . . N3 C4 H4A 109.0 . . N2 C4 H4A 109.0 . . N3 C4 H4B 109.0 . . N2 C4 H4B 109.0 . . H4A C4 H4B 107.8 . . N4 C6 N2 110.8(2) . . N4 C6 H6A 109.5 . . N2 C6 H6A 109.5 . . N4 C6 H6B 109.5 . . N2 C6 H6B 109.5 . . H6A C6 H6B 108.1 . . N2 C1 N1 112.4(4) . . N2 C1 H1A 109.1 . . N1 C1 H1A 109.1 . . N2 C1 H1B 109.1 . . N1 C1 H1B 109.1 . . H1A C1 H1B 107.9 . . N1 C3 N3 112.6(2) . . N1 C3 H3A 109.1 . . N3 C3 H3A 109.1 . . N1 C3 H3B 109.1 . . N3 C3 H3B 109.1 . . H3A C3 H3B 107.8 . . N4 C5 N3 110.7(4) . . N4 C5 H5A 109.5 . . N3 C5 H5A 109.5 . . N4 C5 H5B 109.5 . . N3 C5 H5B 109.5 . . H5A C5 H5B 108.1 . . C4 N3 C3 107.7(4) . . C4 N3 C5 107.8(4) . . C3 N3 C5 108.1(4) . . C4 N3 Ag1 105.0(3) . 1_556 C3 N3 Ag1 112.4(3) . 1_556 C5 N3 Ag1 115.5(3) . 1_556 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ag1 N1 2.375(4) . Ag1 N2 2.390(2) 4_654 Ag1 O1 2.409(3) . Ag1 N3 2.463(4) 1_554 P1 O2 1.500(3) . P1 O1 1.503(3) . P1 O4 1.567(3) . P1 O3 1.583(3) . N1 C3 1.471(8) . N1 C1 1.488(7) . N1 C2 1.488(7) . OW2 H1W2 0.82(6) . OW2 H2W2 0.87(3) . N2 C1 1.480(6) . N2 C4 1.486(7) . N2 C6 1.492(3) . N2 Ag1 2.390(2) 4_645 O4 H1O4 0.89(6) . N4 C2 1.453(6) . N4 C5 1.478(6) . N4 C6 1.484(3) . O3 H1O3 0.86(3) . C2 H2A 0.9700 . C2 H2B 0.9700 . OW1 H1W1 0.99118(13) . OW1 H2W1 0.85292(11) . C4 N3 1.480(8) . C4 H4A 0.9700 . C4 H4B 0.9700 . C6 H6A 0.9700 . C6 H6B 0.9700 . C1 H1A 0.9700 . C1 H1B 0.9700 . C3 N3 1.492(8) . C3 H3A 0.9700 . C3 H3B 0.9700 . C5 N3 1.494(7) . C5 H5A 0.9700 . C5 H5B 0.9700 . N3 Ag1 2.463(4) 1_556