#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:38:48 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242524 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132565.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_4132565 loop_ _publ_author_name 'Yuan, Shuai' 'Zhang, Peng' 'Zhang, Liangliang' 'Garcia-Esparza, Angel T' 'Sokaras, Dimosthenis' 'Qin, Jun-Sheng' 'Feng, Liang' 'Day, Gregory S.' 'Chen, Wenmiao' 'Drake, Hannah F.' 'Elumalai, Palani' 'Madrahimov, Sherzod T.' 'Sun, Daofeng' 'Zhou, Hong-Cai' _publ_section_title ; Exposed Equatorial Positions of Metal Centers via Sequential Ligand Elimination and Installation in MOFs. ; _journal_issue 34 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 10814 _journal_page_last 10819 _journal_paper_doi 10.1021/jacs.8b04886 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety '0.5(C144 H96 N24 O64 Pd6 Zr12)' _chemical_formula_sum 'C72 H48 N12 O32 Pd3 Zr6' _chemical_formula_weight 2459.74 _space_group_crystal_system cubic _space_group_IT_number 225 _space_group_name_Hall '-F 4 2 3' _space_group_name_H-M_alt 'F m -3 m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2018-06-24 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 29.482 _cell_length_b 29.482 _cell_length_c 29.482 _cell_measurement_reflns_used 2295 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 43.736 _cell_measurement_theta_min 4.242 _cell_volume 25625.410 _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XS (Sheldrick, 2008)' _diffrn_ambient_temperature 100.0 _diffrn_detector 'Bruker APEX2 area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'CCD area detector' _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART APEX2 area detector' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.1883 _diffrn_reflns_av_unetI/netI 0.0946 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 11910 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 59.065 _diffrn_reflns_theta_max 59.065 _diffrn_reflns_theta_min 4.242 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _exptl_absorpt_coefficient_mu 3.835 _exptl_absorpt_correction_T_max 0.7516 _exptl_absorpt_correction_T_min 0.4394 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 0.638 _exptl_crystal_description octahedral _exptl_crystal_F_000 4792 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _platon_squeeze_details ; ; _refine_diff_density_max 0.693 _refine_diff_density_min -0.560 _refine_diff_density_rms 0.088 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.960 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 26 _refine_ls_number_reflns 984 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 0.958 _refine_ls_R_factor_all 0.1785 _refine_ls_R_factor_gt 0.1030 _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^)+(0.1634P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2506 _refine_ls_wR_factor_ref 0.2886 _reflns_Friedel_coverage 0.000 _reflns_number_gt 468 _reflns_number_total 984 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b04886_si_002.cif _cod_data_source_block PCN160Pd _cod_original_cell_volume 25625(4) _cod_database_code 4132565 _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_estimated_absorpt_t_max 0.749 _shelx_estimated_absorpt_t_min 0.749 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances C4_$1-C4 2.2 with sigma of 0.005 C2-C1 1.5 with sigma of 0.005 C3-C3_$2 2.2 with sigma of 0.005 C2-N1 2.76 with sigma of 0.005 3. Uiso/Uaniso restraints and constraints Uanis(N1) = Uanis(C4) = Uanis(C3) = Uanis(C2) = Uanis(C1) 4. Others Fixed Sof: Pd1(0.0625) 5.a Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4) ; _shelx_res_file ; PCN160Pd.res created by SHELXL-2014/7 TITL PCN160Pd in Fm-3m #225 REM reset to Fm-3m #225 CELL 1.54184 29.4818 29.4818 29.4818 90 90 90 ZERR 4 0.0015 0 0 0 0 0 LATT 4 SYMM -Y,+X,+Z SYMM -X,-Y,+Z SYMM +Y,-X,+Z SYMM +X,-Z,+Y SYMM +X,-Y,-Z SYMM +X,+Z,-Y SYMM +Z,+Y,-X SYMM -X,+Y,-Z SYMM -Z,+Y,+X SYMM +Z,+X,+Y SYMM +Y,+Z,+X SYMM -Y,-Z,+X SYMM +Z,-X,-Y SYMM -Y,+Z,-X SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,-Z,-X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +Z,-Y,+X SYMM -Z,-Y,-X SFAC C H N O Pd Zr UNIT 288 192 48 128 12 24 EQIV $1 +Z,-Y,+X EQIV $2 +Z,+Y,+X DFIX 2.2 0.005 C4_$1 C4 DFIX 1.5 0.005 C2 C1 DFIX 2.2 0.005 C3 C3_$2 DFIX 2.76 0.005 C2 N1 EADP N1 C4 C3 C2 C1 L.S. 50 PLAN 20 SIZE 0.08 0.08 0.08 TEMP -173.15 fmap 2 acta REM REM REM WGHT 0.163400 FVAR 0.79025 ZR1 6 0.000000 0.000000 0.083685 10.12500 0.11236 0.11236 = 0.07138 0.00000 0.00000 0.00000 O1 4 0.041945 0.041945 0.041945 10.16667 0.11657 0.11657 = 0.11657 0.01864 0.01864 0.01864 O2 4 0.065215 0.000000 0.122965 10.50000 0.19815 0.33747 = 0.14148 0.00000 -0.09671 0.00000 PD1 5 0.250000 0.000000 0.250000 10.06250 0.23708 1.22851 = 0.23708 0.00000 -0.13321 0.00000 C1 1 0.103072 0.000000 0.103072 10.25000 0.23099 0.48719 = 0.23099 0.00000 -0.13044 0.00000 C2 1 0.139038 0.000000 0.139038 10.25000 0.23099 0.48719 = 0.23099 0.00000 -0.13044 0.00000 C3 1 0.130844 0.000000 0.183600 10.50000 0.23099 0.48719 = 0.23099 0.00000 -0.13044 0.00000 AFIX 43 H3 2 0.100075 0.000000 0.193172 10.50000 -1.20000 AFIX 0 C4 1 0.162893 0.000000 0.215669 10.50000 0.23099 0.48719 = 0.23099 0.00000 -0.13044 0.00000 AFIX 43 H4 2 0.154233 0.000000 0.246707 10.50000 -1.20000 AFIX 0 N1 3 0.205238 0.000000 0.205238 10.25000 0.23099 0.48719 = 0.23099 0.00000 -0.13044 0.00000 HKLF 4 REM PCN160Pd in Fm-3m #225 REM R1 = 0.1030 for 468 Fo > 4sig(Fo) and 0.1785 for all 984 data REM 26 parameters refined using 4 restraints END WGHT 0.1633 0.0000 REM Highest difference peak 0.693, deepest hole -0.560, 1-sigma level 0.088 Q1 1 0.0000 0.0000 0.0601 10.12500 0.05 0.69 Q2 1 0.0000 -0.0199 0.1099 10.50000 0.05 0.47 Q3 1 0.0677 0.0677 0.0677 10.16667 0.05 0.46 Q4 1 0.1909 0.0298 0.2684 11.00000 0.05 0.46 Q5 1 0.0000 0.0000 0.1175 10.12500 0.05 0.44 Q6 1 0.2577 0.0000 0.2423 10.25000 0.05 0.39 Q7 1 0.0000 0.0000 0.1598 10.12500 0.05 0.33 Q8 1 0.0153 0.0000 0.1600 10.50000 0.05 0.32 Q9 1 0.0821 0.0000 0.1432 10.50000 0.05 0.30 Q10 1 0.1046 0.0294 0.1818 11.00000 0.05 0.29 Q11 1 0.2601 0.0605 0.2210 11.00000 0.05 0.27 Q12 1 0.2338 -0.0582 0.2338 10.50000 0.05 0.25 Q13 1 0.0941 0.0000 0.2103 10.50000 0.05 0.22 Q14 1 0.0000 0.0000 0.2667 10.12500 0.05 0.22 Q15 1 0.0000 0.0000 0.2317 10.12500 0.05 0.21 Q16 1 0.2500 0.2500 0.2500 10.04167 0.05 0.20 Q17 1 0.1677 0.0000 0.1676 10.25000 0.05 0.19 Q18 1 0.0116 0.0000 0.2803 10.50000 0.05 0.18 Q19 1 0.2104 0.0320 0.2104 10.50000 0.05 0.17 Q20 1 0.0541 0.0000 0.2672 10.50000 0.05 0.16 ; _shelx_res_checksum 50093 _shelx_hkl_file ; 8 0 0 650483 47917 799861 113.27 15.25 1.0000 10 0 0 149104 11285 193789 70.37 -6.26 1.0000 -10 0 0 130445 11115 172427 70.37 6.26 1.0000 -12 0 0 119462 9920 162034 74.17 -0.24 1.0000 12 0 0 120234 10353 162933 74.17 0.24 1.0000 14 0 0 68146 4806 67713 -1.25 3.20 1.0000 16 0 0 50952 4670 59694 24.02 2.35 1.0000 -16 0 0 57027 4322 66256 24.02 -2.35 1.0000 -18 0 0 1210 1401 2951 25.19 -5.06 1.0000 18 0 0 3064 2184 5615 25.19 5.06 1.0000 -24 0 0 22895 2848 13046 -47.90 4.66 1.0000 -26 0 0 8411 3280 18410 5.16 -92.21 1.0000 -28 0 0 733 2223 1878 21.13 4.18 1.0000 4 2 0 40318 975 12120 125.87 39.41 1.0000 6 2 0 9723 915 1269 129.13 53.05 1.0000 8 2 0 6270 2684 35611 -97.14 210.80 1.0000 -10 2 0 58344 4981 79486 42.80 -97.24 1.0000 -10 -2 0 45895 5070 67385 55.98 74.05 1.0000 10 -2 0 61834 5231 83706 42.80 97.24 1.0000 10 2 0 59187 5281 83729 55.98 -74.05 1.0000 12 2 0 34101 3905 38692 6.23 37.42 1.0000 12 2 0 34906 3164 39559 6.23 37.42 1.0000 -12 2 0 32481 2827 39074 9.67 47.87 1.0000 -12 -2 0 33295 2947 37826 6.23 -37.42 1.0000 12 -2 0 35772 3729 42732 9.67 -47.87 1.0000 14 2 0 27290 3333 35631 -1.45 100.08 1.0000 -14 2 0 31950 2905 40641 1.18 90.98 1.0000 -14 -2 0 28793 3030 37505 -1.45 -100.08 1.0000 -16 -2 0 9156 1390 7015 -44.12 70.59 1.0000 -18 -2 0 282 1467 140 -32.00 14.56 1.0000 -18 2 0 453 1323 -584 -21.09 -17.83 1.0000 18 -2 0 453 1931 -2090 -21.09 17.83 1.0000 20 -2 0 4603 2240 3844 -8.66 -5.17 1.0000 -20 2 0 60 1445 -91 -8.66 5.17 1.0000 -20 -2 0 918 1629 647 -8.39 -12.12 1.0000 -22 2 0 14429 2526 20147 28.76 -9.13 1.0000 -22 -2 0 9553 2780 14768 30.50 -5.43 1.0000 -24 -2 0 10307 2907 11937 10.49 6.82 1.0000 -24 2 0 14183 3922 14826 3.56 -1.05 1.0000 -26 -2 0 5264 2477 7432 11.10 -27.42 1.0000 -26 2 0 7237 2240 9654 2.55 39.93 1.0000 -28 -2 0 73 2368 -602 -1.21 10.98 1.0000 -28 2 0 34 2158 -2464 -7.44 -1.44 1.0000 -30 -2 0 121 2262 -2778 -14.25 -0.39 1.0000 4 4 0 1127 16390 273380 400.13 570.05 1.0000 6 4 0 141001 15230 253016 -127.60 -161.70 1.0000 -8 -4 0 3343 1539 5552 -93.97 102.92 1.0000 8 4 0 4028 957 3677 -93.97 -102.92 1.0000 10 -4 0 3474 1187 1595 104.71 -67.51 1.0000 10 4 0 2998 1358 1759 108.00 56.73 1.0000 -10 4 0 4221 765 1102 104.71 67.51 1.0000 -12 4 0 17767 2387 19412 2.60 23.41 1.0000 12 -4 0 14247 2874 15693 2.60 -23.41 1.0000 -12 -4 0 15968 2156 18000 4.37 -25.73 1.0000 -14 -4 0 166 1384 -206 11.70 -11.91 1.0000 -14 4 0 149 1202 435 10.83 5.48 1.0000 14 -4 0 88 2600 -1502 10.83 -5.48 1.0000 -16 4 0 864 1143 1913 -14.30 -12.27 1.0000 -16 -4 0 649 1514 1402 0.32 -15.60 1.0000 -18 4 0 2249 1349 841 23.21 8.49 1.0000 -20 4 0 39 1399 -1200 5.54 5.93 1.0000 20 -4 0 3399 2230 4112 5.54 -5.93 1.0000 22 -4 0 5315 2573 5306 -0.07 0.17 1.0000 -22 -4 0 3665 2009 3238 -5.59 -5.37 1.0000 -22 4 0 2592 1608 2586 -0.07 -0.17 1.0000 -24 4 0 7891 2780 7853 -0.77 -22.98 1.0000 -24 -4 0 7004 3743 7355 2.92 16.16 1.0000 -26 4 0 3043 2090 3695 -5.75 -27.69 1.0000 -26 -4 0 945 2598 1487 -28.61 45.25 1.0000 26 -4 0 786 3287 852 -5.75 27.69 1.0000 -28 -4 0 3 2563 -3591 -0.20 -2.18 1.0000 -28 4 0 5 2051 -2265 -2.15 -2.14 1.0000 -8 -6 0 17201 2757 37710 -70.89 62.83 1.0000 8 6 0 18821 2814 40155 -70.89 -62.83 1.0000 -10 6 0 3059 780 1051 -32.16 17.38 1.0000 -10 -6 0 4805 1130 2449 -33.83 -30.61 1.0000 10 -6 0 3505 1200 1340 -32.16 -17.38 1.0000 10 6 0 2111 1320 414 -33.83 30.61 1.0000 -12 -6 0 3819 1495 3971 1.79 0.99 1.0000 -12 6 0 2518 891 2680 -2.75 11.18 1.0000 12 -6 0 79 1716 -129 -2.75 -11.18 1.0000 -14 -6 0 6236 2089 7834 12.70 8.63 1.0000 14 -6 0 2017 2583 3287 16.55 6.62 1.0000 -14 6 0 7249 1653 9548 16.55 -6.62 1.0000 -16 6 0 4110 1202 2978 16.92 -17.66 1.0000 -16 -6 0 5733 2023 4556 23.23 29.96 1.0000 -18 6 0 190 1290 -1929 17.87 0.70 1.0000 -20 6 0 54 1391 -2518 9.14 2.64 1.0000 -22 -6 0 2440 2210 1760 -48.21 34.56 1.0000 22 -6 0 8992 2499 5691 -33.62 16.76 1.0000 -22 6 0 3415 1593 1368 -33.62 -16.76 1.0000 24 -6 0 4937 3453 4294 -10.48 -14.60 1.0000 -24 -6 0 4479 3858 3949 -13.31 -20.97 1.0000 -24 6 0 1075 1956 701 -10.48 14.60 1.0000 26 -6 0 541 2964 -801 -28.47 -10.00 1.0000 -26 -6 0 315 2750 1247 -23.32 -12.59 1.0000 -26 6 0 541 2062 -1835 -28.47 10.00 1.0000 28 -6 0 2677 3767 6744 37.48 -17.61 1.0000 -28 -6 0 964 2698 -2773 35.11 -19.74 1.0000 -30 -6 0 512 2658 -3718 25.08 15.26 1.0000 -10 -8 0 7267 1746 13226 37.00 26.69 1.0000 12 -8 0 56860 4917 68585 29.00 -17.79 1.0000 -12 -8 0 49846 4733 63334 33.01 -39.03 1.0000 -14 -8 0 6950 1922 2416 -47.33 -18.91 1.0000 14 -8 0 1118 3212 -2762 -42.44 -8.93 1.0000 -16 -8 0 1052 2619 1969 -57.11 -25.98 1.0000 -20 -8 0 38 3134 -3429 7.16 3.57 1.0000 -20 8 0 42 1375 -2086 8.25 1.39 1.0000 -22 -8 0 3634 3217 4367 5.95 15.02 1.0000 22 -8 0 4832 2430 5312 0.52 19.66 1.0000 -22 8 0 912 1656 988 0.52 -19.66 1.0000 -24 8 0 45 2006 -1184 -7.63 4.09 1.0000 -24 -8 0 3157 3034 2453 -9.13 -1.65 1.0000 24 -8 0 5061 2975 4373 -7.63 -4.09 1.0000 -26 -8 0 2093 3046 2188 -3.11 -9.37 1.0000 -26 8 0 102 2124 -2610 -7.86 10.51 1.0000 26 -8 0 7795 3374 7800 -7.86 -10.51 1.0000 28 -8 0 4547 3217 5406 -7.88 -1.34 1.0000 -28 -8 0 81 2746 -4421 -7.73 -8.71 1.0000 30 -8 0 744 5735 -6370 34.62 -7.38 1.0000 -10 -10 0 105586 7630 122427 29.53 -35.90 1.0000 -12 -10 0 54331 4209 61889 20.87 10.19 1.0000 -14 -10 0 20764 3250 24442 17.62 46.29 1.0000 -16 -10 0 4067 3166 3393 -11.33 -18.05 1.0000 -18 -10 0 1254 2267 919 -9.75 -10.98 1.0000 -20 -10 0 154 2542 -2276 9.36 13.08 1.0000 -22 -10 0 10276 3168 10361 0.56 13.82 1.0000 -24 -10 0 37 3285 -43 7.39 -2.86 1.0000 24 -10 0 9592 2893 10923 8.47 -1.01 1.0000 -26 -10 0 1944 3168 2671 8.28 -8.91 1.0000 26 -10 0 5241 3049 6520 4.78 -18.70 1.0000 -28 -10 0 308 3044 1372 6.58 -24.98 1.0000 28 -10 0 1962 3193 4265 9.20 -25.99 1.0000 30 -10 0 63 3813 -30 10.00 -2.42 1.0000 -12 -12 0 73218 4916 73095 -5.80 -40.64 1.0000 -20 -12 0 6099 5316 7129 8.54 3.21 1.0000 -22 -12 0 2348 5362 3676 15.66 -2.03 1.0000 24 -12 0 7102 2691 9095 14.96 8.76 1.0000 -24 -12 0 153 3990 -297 15.92 2.02 1.0000 -26 -12 0 158 4062 -302 -5.71 -15.29 1.0000 26 -12 0 6013 2747 6099 -1.28 -8.08 1.0000 28 -12 0 137 2894 1298 -31.31 13.94 1.0000 30 -12 0 5941 3579 10335 -31.77 2.69 1.0000 24 -14 0 3255 2442 4951 13.89 -16.94 1.0000 26 -14 0 2768 2474 2357 -6.50 11.17 1.0000 28 -14 0 531 3628 1366 7.00 -16.66 1.0000 24 -16 0 1173 2210 1299 1.77 -3.41 1.0000 26 -16 0 378 2255 -1022 -24.75 4.89 1.0000 28 -16 0 935 2366 2584 18.58 -21.11 1.0000 24 -18 0 819 2005 2202 17.89 -18.22 1.0000 26 -18 0 312 2560 -1641 14.31 17.89 1.0000 22 -20 0 479 1931 2957 -10.43 54.27 1.0000 24 -20 0 146 2187 2387 -78.06 0.39 1.0000 22 -22 0 907 2071 1978 18.89 4.20 1.0000 24 -22 0 4429 2105 7162 22.59 10.65 1.0000 22 -24 0 2750 2151 5007 17.67 -20.15 1.0000 3 -1 1 205310 24683 423252 239.04 -168.45 1.0000 -3 -1 -1 211880 24680 417379 240.14 67.57 1.0000 3 1 1 197740 24679 397350 240.14 -67.57 1.0000 5 -1 1 94168 910 6098 -476.62 -91.44 1.0000 5 1 1 93933 904 5535 -344.02 39.91 1.0000 7 -1 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3814 0.99 -12.28 1.0000 28 -10 2 1553 3284 3544 13.37 23.02 1.0000 -28 -10 2 420 3085 -1311 4.76 26.16 1.0000 28 -10 -2 1638 3249 3852 16.88 -22.89 1.0000 30 -10 2 2392 4071 3350 -9.52 8.62 1.0000 30 -10 -2 6127 3974 7037 -4.58 -8.16 1.0000 -12 -12 2 43504 3211 41445 -5.02 -43.53 1.0000 -14 -12 2 13826 2278 16956 16.86 -9.33 1.0000 -20 -12 -2 908 3598 398 -15.65 16.24 1.0000 22 -12 2 5692 2628 5951 -0.41 11.48 1.0000 -22 -12 -2 9157 5818 9868 4.71 -0.38 1.0000 24 -12 2 5800 2853 7311 12.49 -12.32 1.0000 -24 -12 -2 320 3548 411 4.32 6.58 1.0000 24 -12 -2 6485 2634 7154 5.65 4.88 1.0000 -24 -12 2 9463 5437 11336 11.82 -15.61 1.0000 26 -12 2 4774 2806 4989 -22.37 23.89 1.0000 26 -12 -2 3077 2705 2962 -20.15 27.54 1.0000 28 -12 2 350 2953 630 0.68 10.36 1.0000 28 -12 -2 2889 2961 3373 -6.76 -6.48 1.0000 30 -12 2 2064 3643 3995 -8.52 -22.71 1.0000 30 -12 -2 6630 3697 10504 -22.44 16.03 1.0000 -14 -14 2 10504 2078 10011 -8.96 31.08 1.0000 22 -14 2 4403 2409 4966 3.63 8.36 1.0000 24 -14 2 3314 2564 5265 16.52 -23.07 1.0000 24 -14 -2 5030 2379 6626 13.52 8.98 1.0000 26 -14 2 214 2496 -122 -10.04 -16.10 1.0000 26 -14 -2 3162 2412 3372 -7.82 20.23 1.0000 28 -14 2 1600 3349 3002 15.43 13.01 1.0000 28 -14 -2 216 3353 1008 18.39 -14.27 1.0000 22 -16 2 1244 2252 2802 17.61 15.70 1.0000 24 -16 2 1700 2312 1686 -0.51 -6.59 1.0000 24 -16 -2 1886 2190 1819 -1.62 -2.70 1.0000 26 -16 2 2225 2310 3415 8.81 11.82 1.0000 26 -16 -2 6 2206 112 4.96 14.54 1.0000 28 -16 2 1023 2397 3322 32.34 -16.46 1.0000 28 -16 -2 464 2469 942 -11.29 -5.70 1.0000 22 -18 2 674 2100 1745 -8.33 19.02 1.0000 24 -18 2 3450 2170 5939 -23.24 -6.13 1.0000 24 -18 -2 301 1984 991 -13.16 -18.91 1.0000 26 -18 2 2560 2499 4034 15.69 -6.03 1.0000 26 -18 -2 1243 2474 2698 18.31 -11.60 1.0000 20 -20 2 409 2023 631 -5.85 4.23 1.0000 22 -20 2 524 1972 2638 -32.44 -22.06 1.0000 24 -20 2 2090 2487 2696 7.22 -8.42 1.0000 24 -20 -2 2026 2325 3758 19.93 11.33 1.0000 20 -22 2 882 1987 1395 5.92 10.35 1.0000 22 -22 2 2134 2317 5602 24.35 -41.21 1.0000 22 -22 -2 3101 2259 6041 28.24 9.52 1.0000 24 -22 2 2106 2100 5278 26.52 -28.77 1.0000 24 -22 -2 276 2032 1609 19.75 43.00 1.0000 22 -24 2 1447 2158 3664 17.00 -32.49 1.0000 22 -24 -2 496 2094 1688 -2.10 45.06 1.0000 1 1 -3 193123 27667 447260 212.54 -294.79 1.0000 1 -1 3 224115 27671 482069 222.49 250.45 1.0000 -1 -1 -3 153264 27670 470717 -44.68 680.79 1.0000 -1 1 3 139790 27668 433038 -76.42 -692.13 1.0000 1 -1 -3 147286 27670 455272 -76.42 692.13 1.0000 -1 1 -3 222945 27668 480305 222.49 -250.45 1.0000 1 1 3 163508 27676 497831 -44.68 -680.79 1.0000 -1 -1 3 185431 27667 434964 212.54 294.79 1.0000 -3 -1 -3 19967 2941 47911 95.49 -36.43 1.0000 3 -1 3 15300 2943 48038 122.35 -42.19 1.0000 -3 1 -3 14293 2934 46211 122.35 42.19 1.0000 3 1 3 19964 2947 47906 95.49 36.43 1.0000 5 -1 3 53503 1125 10205 171.51 -30.07 1.0000 -5 -1 -3 61727 1148 11205 338.95 -121.00 1.0000 5 1 3 61647 1141 11685 338.95 121.00 1.0000 -5 1 -3 50669 1223 8962 171.51 30.07 1.0000 -7 -1 -3 7527 2199 32058 -119.05 -19.57 1.0000 7 1 3 6814 2279 30561 -119.05 19.57 1.0000 -9 -1 -3 4258 1102 4420 -134.37 92.85 1.0000 9 -1 3 4598 1217 5820 -150.16 -100.36 1.0000 9 -1 3 6465 1013 3857 -150.16 -100.36 1.0000 -9 -1 3 9534 1247 3013 -162.68 -108.02 1.0000 -9 1 -3 5039 876 5278 -150.16 100.36 1.0000 9 1 3 4177 998 4522 -134.37 -92.85 1.0000 11 -1 3 16552 2168 24256 35.70 -38.69 1.0000 11 -1 3 12431 2497 19077 35.70 -38.69 1.0000 -11 -1 -3 15102 2017 21147 21.25 -37.92 1.0000 -11 -1 3 16429 2121 24222 35.98 -40.87 1.0000 -11 1 -3 14367 1954 21531 35.70 38.69 1.0000 11 1 3 15586 2575 21728 21.25 37.92 1.0000 11 1 3 17239 2305 23706 21.25 37.92 1.0000 -13 -1 -3 16529 2485 19318 -18.80 -73.05 1.0000 13 -1 3 19222 2251 18948 -3.64 11.81 1.0000 13 1 3 17316 2406 20253 -18.80 73.05 1.0000 -13 1 -3 21168 2010 20885 -3.64 -11.81 1.0000 15 -1 3 936 1995 1496 9.46 6.68 1.0000 -15 -1 -3 1552 1984 1562 -11.60 38.79 1.0000 -15 1 -3 2040 1228 2841 9.46 -6.68 1.0000 15 1 3 939 1854 547 -11.60 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5.75 21.43 1.0000 -21 5 13 834 2112 2371 -25.39 4.20 1.0000 -21 -5 13 2580 2795 5711 -30.09 11.68 1.0000 23 -5 13 4745 4285 4172 -5.41 -3.54 1.0000 -23 5 13 4323 2046 4354 -11.10 20.35 1.0000 -23 -5 13 5937 2596 5306 -5.66 -7.17 1.0000 -25 5 13 955 1874 -515 -26.96 -29.66 1.0000 25 -5 13 42 3307 -1110 -5.19 -6.59 1.0000 25 -5 13 7206 4944 6646 -5.19 -6.59 1.0000 -25 -5 13 2106 2345 1793 -6.32 -9.11 1.0000 25 5 13 675 2865 -1102 -17.79 -28.63 1.0000 27 -5 13 289 3599 -1332 -10.37 19.46 1.0000 -27 5 13 227 1788 21 -25.20 -3.46 1.0000 -27 -5 13 221 2278 -1965 -8.99 17.08 1.0000 27 5 13 295 2799 -1673 -22.24 -1.48 1.0000 -29 5 13 760 1809 1086 12.09 -18.70 1.0000 29 -5 13 6285 3152 7276 -1.21 15.22 1.0000 -29 -5 13 192 2399 -1738 -1.70 17.90 1.0000 29 5 13 414 2766 -1292 14.83 -21.85 1.0000 1 7 -13 28430 3277 30942 9.61 20.55 1.0000 1 -7 13 31590 2954 34925 12.03 -19.37 1.0000 -1 -7 -13 31127 3580 38103 24.60 4.51 1.0000 1 -7 -13 29219 3629 36685 26.90 2.70 1.0000 -1 -7 13 31562 2858 34220 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9882 1836 11372 9.62 -11.72 1.0000 -2 6 14 4966 1929 11139 -48.87 88.30 1.0000 2 -6 14 5035 1602 7460 -19.67 60.49 1.0000 -2 -6 -14 4652 2219 10170 -54.36 -85.49 1.0000 2 6 -14 4679 1937 6709 -22.10 -59.75 1.0000 2 -6 14 4394 1904 6496 -19.67 60.49 1.0000 2 -6 -14 3617 2285 7786 -48.87 -88.30 1.0000 2 6 14 3574 1311 7352 -54.36 85.49 1.0000 -2 -6 14 10251 2796 14332 -22.10 59.75 1.0000 -2 -6 14 6978 1805 9985 -22.10 59.75 1.0000 -2 6 -14 5262 1883 7793 -19.67 -60.49 1.0000 4 -6 14 5564 2908 9262 34.14 -65.22 1.0000 4 -6 14 4344 1670 7241 34.14 -65.22 1.0000 4 6 -14 4791 2041 8753 40.10 70.05 1.0000 -4 6 14 7720 2015 10840 -13.89 -25.00 1.0000 -4 -6 -14 4709 1925 7130 -14.19 23.98 1.0000 4 -6 14 9427 3018 15016 34.14 -65.22 1.0000 4 -6 -14 5512 2146 8153 -13.89 25.00 1.0000 -4 6 -14 3823 1940 6315 34.14 65.22 1.0000 -4 -6 14 6386 1819 11490 40.10 -70.05 1.0000 -4 -6 14 4073 2075 7407 40.10 -70.05 1.0000 4 6 14 4763 1307 7197 -14.19 -23.98 1.0000 6 6 -14 2920 2144 3484 0.34 25.17 1.0000 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3823 3495 6.30 51.40 1.0000 7 9 29 612 2763 2629 49.07 41.39 1.0000 -9 9 29 221 2948 1467 -29.27 14.21 1.0000 9 -9 29 274 4165 1247 -17.94 25.35 1.0000 -9 -9 29 2471 3737 5226 -22.77 22.62 1.0000 9 9 29 106 3108 969 -27.00 10.20 1.0000 -11 9 29 259 2077 1414 -21.43 -18.61 1.0000 11 -9 29 468 4749 -3892 -18.75 -20.89 1.0000 11 9 29 456 2434 -2110 -25.08 -11.77 1.0000 -11 -9 29 1663 4718 3794 -12.33 -24.90 1.0000 1 11 29 128 2611 -3628 13.47 5.89 1.0000 -1 -11 29 143 4300 -5290 14.06 6.51 1.0000 3 -11 29 472 4789 -6033 24.57 13.80 1.0000 -3 -11 29 542 4436 -7159 27.54 12.37 1.0000 3 11 29 462 2750 -4545 27.85 1.54 1.0000 5 -11 29 3781 3810 6447 -3.36 31.17 1.0000 5 11 29 93 4547 -5558 -10.74 -6.42 1.0000 -5 -11 29 202 3523 148 -7.53 28.96 1.0000 -7 11 29 336 2494 -1837 8.04 22.37 1.0000 7 -11 29 918 3641 -746 35.23 17.44 1.0000 -7 -11 29 991 3511 -5185 38.23 14.34 1.0000 7 11 29 574 2671 906 1.82 18.64 1.0000 9 -11 29 1572 3957 3718 -18.01 -21.65 1.0000 -9 -11 29 31 3643 706 -10.95 -28.86 1.0000 1 -13 29 301 3163 -5362 -17.83 -13.72 1.0000 5 -13 29 261 3371 -4378 7.28 -19.64 1.0000 -5 -13 29 210 3083 -192 7.32 -17.31 1.0000 7 -13 29 337 3541 10 12.24 -23.81 1.0000 -7 -13 29 1551 3404 2824 10.36 -25.21 1.0000 -1 -15 29 253 2974 -246 0.57 -20.65 1.0000 0 0 30 111 3120 -5878 -3.61 -13.21 1.0000 -2 0 30 751 3088 1256 -5.62 11.71 1.0000 2 0 30 89 3002 -1490 -5.53 10.90 1.0000 4 0 30 469 2962 5 -14.05 27.06 1.0000 -4 0 30 2229 3225 4394 -16.65 24.97 1.0000 6 0 30 702 2989 -602 29.28 -18.02 1.0000 -6 0 30 1547 3205 2038 31.96 -17.20 1.0000 -8 0 30 429 3805 11 19.62 21.75 1.0000 8 0 30 387 4512 -4204 14.78 20.79 1.0000 -10 0 30 19 3060 -1013 3.81 4.28 1.0000 12 0 30 1127 3103 -26 -20.74 38.29 1.0000 0 -2 30 46 3369 -1912 -8.08 3.50 1.0000 0 2 30 294 2991 -2010 -13.75 17.50 1.0000 2 -2 30 38 3295 -3579 7.36 -3.24 1.0000 -2 2 30 6 2918 -4658 2.71 -1.70 1.0000 -2 -2 30 79 3275 -816 10.43 -4.95 1.0000 -4 2 30 146 3036 -1752 14.66 5.50 1.0000 4 -2 30 75 3240 -2477 9.34 -6.20 1.0000 -4 -2 30 57 3465 -450 7.96 -5.74 1.0000 4 2 30 133 2800 -518 14.38 4.06 1.0000 -6 2 30 6736 3079 6504 7.23 -11.75 1.0000 6 -2 30 47 3783 -592 0.64 8.86 1.0000 6 2 30 4557 2847 4172 7.23 -8.98 1.0000 -6 -2 30 7397 3563 7436 0.54 9.00 1.0000 8 -2 30 210 4161 -3952 -13.11 13.46 1.0000 -8 2 30 3798 3326 6774 -12.38 -29.83 1.0000 -8 -2 30 4975 4752 6584 -13.29 7.49 1.0000 8 2 30 114 3527 273 -12.47 -24.89 1.0000 10 -2 30 2054 3709 3413 0.82 -20.18 1.0000 -10 2 30 77 3092 -3534 3.65 10.78 1.0000 10 2 30 105 3050 -5248 6.28 11.74 1.0000 -10 -2 30 236 2837 -1406 -0.85 -19.90 1.0000 12 -2 30 256 3462 -5837 -19.74 -6.39 1.0000 -12 2 30 435 2318 -1340 -22.68 -14.74 1.0000 12 2 30 460 2866 -4166 -22.70 -16.07 1.0000 -12 -2 30 285 2521 -4081 -21.30 -5.09 1.0000 0 -4 30 658 3642 -1745 -12.44 30.87 1.0000 -2 4 30 330 2772 -2591 19.82 12.75 1.0000 2 -4 30 197 3752 -3295 18.06 2.36 1.0000 2 4 30 354 2732 -4097 18.57 15.83 1.0000 -2 -4 30 2428 3701 1209 18.85 1.39 1.0000 4 -4 30 113 4634 -2423 -13.42 -3.17 1.0000 -4 4 30 4411 2930 6782 -20.26 -4.38 1.0000 4 4 30 69 2701 618 -20.89 -9.12 1.0000 -4 -4 30 2943 4313 4051 -11.70 -4.13 1.0000 -6 4 30 4780 2886 7373 -18.09 -16.35 1.0000 6 -4 30 3518 5095 5757 -21.31 -2.77 1.0000 6 4 30 2406 2680 4060 -17.54 -9.79 1.0000 -6 -4 30 4078 5078 6269 -19.50 -4.06 1.0000 -8 4 30 4642 3401 6335 -10.44 -15.60 1.0000 8 -4 30 5900 3818 6594 -5.83 4.21 1.0000 8 4 30 162 3990 513 -11.59 -15.06 1.0000 -8 -4 30 9918 3698 10675 -4.38 -3.12 1.0000 -10 4 30 269 2622 988 28.16 34.56 1.0000 10 -4 30 674 3880 1324 -11.11 13.71 1.0000 10 4 30 1184 2681 -3321 27.54 35.12 1.0000 -10 -4 30 129 2959 -2300 -12.70 7.45 1.0000 -12 4 30 229 2175 -1950 -14.29 -13.45 1.0000 12 -4 30 363 4098 -1466 16.91 -18.01 1.0000 12 4 30 215 2741 -1490 -13.64 -13.23 1.0000 0 -6 30 285 4403 -383 19.54 -9.84 1.0000 0 -6 30 285 6085 -1400 19.54 -9.84 1.0000 -2 6 30 41 2679 -3071 -1.71 8.11 1.0000 2 -6 30 192 5567 -5961 13.76 -11.60 1.0000 2 -6 30 192 4341 -631 13.76 -11.60 1.0000 2 6 30 111 2681 -1812 -2.86 13.39 1.0000 -2 -6 30 102 5785 -3868 10.71 -7.53 1.0000 -2 -6 30 102 4261 -641 10.71 -7.53 1.0000 4 -6 30 142 4888 -3632 -13.66 7.21 1.0000 -4 6 30 1039 2747 2039 -5.23 -34.94 1.0000 -4 -6 30 6785 5313 8653 -13.67 -2.02 1.0000 4 6 30 644 2646 -928 -7.11 -32.15 1.0000 6 -6 30 81 6221 -1111 3.36 11.15 1.0000 6 -6 30 81 4585 -3529 3.36 11.15 1.0000 6 6 30 1698 2869 1402 4.69 2.22 1.0000 -6 -6 30 7691 4390 7283 3.60 11.00 1.0000 -8 6 30 4651 3679 5712 -9.37 -2.15 1.0000 8 6 30 2102 3391 2656 -7.38 -0.55 1.0000 -8 -6 30 100 3818 294 -10.38 5.31 1.0000 -10 6 30 401 2233 472 -1.56 10.57 1.0000 -10 -6 30 770 3477 898 12.20 -19.62 1.0000 10 6 30 174 2517 -2988 0.42 17.11 1.0000 0 -8 30 911 3563 -702 37.94 9.68 1.0000 2 -8 30 2016 3645 2878 -3.82 -17.70 1.0000 2 8 30 209 2646 -1505 -8.61 -16.68 1.0000 -2 -8 30 1451 3676 2591 -3.35 -25.57 1.0000 -4 8 30 2 3127 -4157 1.41 1.01 1.0000 4 -8 30 15 3689 -829 -3.61 -3.55 1.0000 4 8 30 110 3116 -2021 -0.04 13.64 1.0000 -6 8 30 4988 3684 6741 -9.99 23.16 1.0000 6 -8 30 2149 4181 2911 -7.65 18.34 1.0000 6 8 30 2518 3365 3733 -10.80 21.61 1.0000 8 -8 30 2227 4801 4598 5.22 -42.85 1.0000 -8 8 30 1791 2403 3757 7.77 -42.33 1.0000 -8 -8 30 1139 7705 -2999 10.23 -42.57 1.0000 8 8 30 647 2463 1508 7.34 -43.08 1.0000 -10 8 30 2343 2117 3729 5.88 -24.42 1.0000 10 8 30 1574 2565 2385 -3.42 -16.62 1.0000 2 -10 30 83 3491 -4711 -2.79 -11.47 1.0000 -2 10 30 139 3141 -4271 -13.77 -6.60 1.0000 -2 -10 30 209 3362 -3454 0.45 -18.73 1.0000 2 10 30 187 3197 1 -9.31 -16.11 1.0000 -4 10 30 1998 2568 -2784 46.29 34.92 1.0000 4 -10 30 1446 3829 1753 0.31 -11.47 1.0000 4 10 30 1829 2660 -3493 40.75 37.65 1.0000 -4 -10 30 6061 3543 6953 1.01 -13.98 1.0000 6 -10 30 751 4087 -5504 17.44 -30.97 1.0000 -6 10 30 140 2278 -1626 0.57 -15.35 1.0000 6 10 30 1063 2560 1358 0.08 -13.73 1.0000 -6 -10 30 661 3943 -236 14.18 -30.18 1.0000 8 -10 30 222 4518 -6101 -19.31 0.76 1.0000 -8 10 30 281 2101 -1466 -13.10 -17.37 1.0000 8 10 30 299 2557 -1215 -12.25 -18.80 1.0000 -8 -10 30 376 4166 1201 -19.91 0.73 1.0000 0 -12 30 75 3302 1011 -24.35 18.00 1.0000 -2 -12 30 239 3239 -2451 -20.05 -0.10 1.0000 4 -12 30 159 3667 -4020 -7.24 -14.70 1.0000 -4 -12 30 7571 3408 8996 -4.11 -12.63 1.0000 1 -1 31 109 4958 -4632 -9.17 -9.95 1.0000 -1 1 31 210 3360 -4115 -13.48 -13.13 1.0000 -1 -1 31 78 4648 -1001 -8.38 -7.82 1.0000 1 1 31 988 3501 2186 -9.34 -17.72 1.0000 3 -1 31 588 4898 1711 -22.25 0.38 1.0000 -3 1 31 516 3987 -1163 -28.99 -5.27 1.0000 3 1 31 1312 4328 3473 -28.03 -9.36 1.0000 -3 -1 31 725 5292 1972 -22.71 0.92 1.0000 5 -1 31 1373 3342 2005 -9.64 -3.18 1.0000 -5 1 31 3808 4427 5058 -4.89 18.65 1.0000 -5 -1 31 412 3865 777 -9.77 -1.10 1.0000 5 1 31 4295 3738 5773 -7.42 17.81 1.0000 7 -1 31 228 3171 -2705 -12.46 -15.14 1.0000 -7 1 31 1380 2972 3377 -27.06 -2.74 1.0000 -7 -1 31 1229 3138 2305 -12.87 -13.49 1.0000 7 1 31 1026 2962 2797 -26.54 -5.39 1.0000 -9 1 31 466 2668 -2487 16.91 -22.33 1.0000 9 1 31 596 2922 -3307 22.58 -22.21 1.0000 1 -3 31 479 4184 1383 -19.86 -0.31 1.0000 -1 3 31 333 3282 -4906 -23.47 -3.01 1.0000 1 3 31 328 3089 -4209 -22.46 -6.89 1.0000 -1 -3 31 1888 4108 3521 -20.35 -3.31 1.0000 3 -3 31 28 3727 -5700 6.35 2.63 1.0000 -3 3 31 19 4327 -979 5.55 0.88 1.0000 3 3 31 22 3826 -75 5.93 -1.64 1.0000 -3 -3 31 44 4054 -2029 6.31 5.90 1.0000 -5 3 31 4800 3683 6615 -14.31 -7.74 1.0000 5 -3 31 182 3555 119 -9.68 -25.30 1.0000 -5 -3 31 3132 3867 5312 -7.41 -29.25 1.0000 5 3 31 179 3402 595 -12.51 -12.72 1.0000 -7 3 31 4257 2788 5296 -9.76 4.74 1.0000 7 -3 31 1073 3534 -4586 13.70 40.23 1.0000 -7 -3 31 3783 3545 6432 15.27 39.50 1.0000 7 3 31 810 2727 1318 -10.29 5.32 1.0000 -9 3 31 127 2440 -1958 -14.48 1.89 1.0000 9 -3 31 36 3633 -4596 -6.28 -4.66 1.0000 9 3 31 193 2697 589 -13.55 2.58 1.0000 1 -5 31 13 4105 -1431 -4.69 -0.72 1.0000 -1 5 31 64 4571 -7315 -8.70 5.60 1.0000 -1 -5 31 70 4186 173 -6.41 1.27 1.0000 1 5 31 47 4225 -3721 -8.82 -1.15 1.0000 -3 5 31 2738 4371 3935 -7.00 -17.88 1.0000 3 -5 31 3626 4385 6285 -15.60 -24.66 1.0000 3 5 31 2075 4244 3325 -8.04 -20.44 1.0000 -3 -5 31 424 4240 -3529 -16.89 -20.72 1.0000 5 -5 31 339 4265 -8016 6.15 23.10 1.0000 -5 5 31 3263 2950 3454 -1.67 9.66 1.0000 -5 -5 31 364 4052 -1273 7.17 23.69 1.0000 5 5 31 2250 2906 2382 -0.49 13.52 1.0000 7 -5 31 21 4345 -7027 -3.80 4.52 1.0000 -7 5 31 3286 2589 2980 12.60 -15.70 1.0000 7 5 31 1597 2592 1312 16.01 -18.44 1.0000 -7 -5 31 1299 3821 1706 -6.94 7.13 1.0000 -9 5 31 186 2358 -389 -17.40 3.31 1.0000 -9 -5 31 1165 3426 2201 -1.97 -25.91 1.0000 9 5 31 216 2652 -1818 -18.88 2.72 1.0000 -1 7 31 280 3047 -386 -21.43 3.34 1.0000 1 -7 31 231 6096 -2134 -17.64 -8.86 1.0000 -1 -7 31 6069 8059 8881 -19.71 -8.55 1.0000 1 7 31 228 2957 -4173 -19.29 3.37 1.0000 -3 7 31 97 2748 -1018 -3.75 12.22 1.0000 3 7 31 145 2734 -4092 -3.17 15.29 1.0000 -5 7 31 1150 2546 1643 2.01 -25.16 1.0000 5 7 31 632 2608 -496 6.14 -32.04 1.0000 -7 7 31 69 2377 -795 0.24 -10.79 1.0000 7 7 31 142 2562 -889 1.87 -15.36 1.0000 1 -9 31 549 3952 1380 -17.31 -4.19 1.0000 -1 -9 31 3558 4039 5366 -17.57 -1.70 1.0000 3 -9 31 9914 4203 11201 -6.25 8.60 1.0000 -3 -9 31 2244 4316 3341 -7.43 16.19 1.0000 3 9 31 249 2485 -1956 -7.64 18.97 1.0000 5 -9 31 7152 4717 10444 -18.68 -15.37 1.0000 -5 -9 31 5140 5799 8012 -18.15 -16.88 1.0000 0 0 32 283 3089 -2011 -19.85 -9.03 1.0000 2 0 32 217 3078 3053 44.19 28.67 1.0000 -2 0 32 371 3196 3655 51.88 12.81 1.0000 -4 0 32 16 3152 -206 -3.81 3.56 1.0000 4 0 32 11 3069 -4949 -4.23 -0.36 1.0000 6 0 32 30 3090 -3851 -6.67 -2.32 1.0000 -6 0 32 925 2998 1321 -6.86 -3.99 1.0000 0 2 32 35 2901 1545 39.62 -42.28 1.0000 0 -2 32 2519 3567 9083 7.65 58.33 1.0000 -2 2 32 251 2993 1229 24.90 0.95 1.0000 2 -2 32 1700 3513 4346 9.79 -30.55 1.0000 2 2 32 521 2884 1816 25.02 5.70 1.0000 -2 -2 32 539 3587 -3942 3.72 -29.89 1.0000 4 -2 32 500 3604 1501 -21.12 -2.46 1.0000 -4 2 32 902 2988 2550 -23.09 -13.91 1.0000 -4 -2 32 2784 3515 4612 -18.81 -5.95 1.0000 4 2 32 26 2920 240 -23.28 -11.89 1.0000 6 -2 32 139 3526 211 8.80 -16.31 1.0000 -6 2 32 1882 2845 2182 2.14 11.78 1.0000 -6 -2 32 161 3346 252 5.40 -14.46 1.0000 6 2 32 159 2852 -4785 4.42 15.76 1.0000 0 4 32 81 2675 -4398 2.50 11.38 1.0000 0 -4 32 36 3996 -4146 -6.07 4.80 1.0000 2 -4 32 83 4024 900 -20.44 -20.69 1.0000 -2 4 32 556 2783 -680 -30.09 5.54 1.0000 -2 -4 32 3987 4090 6958 -22.21 -14.80 1.0000 2 4 32 427 2615 -4814 -26.81 0.12 1.0000 -4 4 32 756 2756 1270 12.34 -22.60 1.0000 4 -4 32 551 4202 -349 12.08 27.94 1.0000 4 4 32 3123 2736 4000 9.24 -19.22 1.0000 -4 -4 32 346 3962 -4232 8.96 22.41 1.0000 6 -4 32 882 4260 834 13.78 -14.15 1.0000 -6 4 32 558 2688 -463 23.26 19.96 1.0000 -6 -4 32 255 3801 -3448 15.36 -13.89 1.0000 6 4 32 383 2770 234 17.83 20.83 1.0000 0 6 32 185 2644 -3211 2.54 17.48 1.0000 0 -6 32 1245 7479 1828 3.14 -13.17 1.0000 -2 6 32 84 2650 -4884 6.81 -9.75 1.0000 -2 -6 32 9 6419 -5353 3.04 -2.39 1.0000 2 6 32 1265 2590 1297 4.30 -7.34 1.0000 -4 6 32 140 2699 15 9.59 5.55 1.0000 4 6 32 62 2675 -251 9.98 2.13 1.0000 -4 -6 32 3199 6118 2586 12.39 -6.32 1.0000 ; _shelx_hkl_checksum 84055 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -z, y' 'x, -y, -z' 'x, z, -y' 'z, y, -x' '-x, y, -z' '-z, y, x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' 'y, x, -z' '-y, -x, -z' '-x, z, y' '-x, -z, -y' 'z, -y, x' '-z, -y, -x' 'x, y+1/2, z+1/2' '-y, x+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'y, -x+1/2, z+1/2' 'x, -z+1/2, y+1/2' 'x, -y+1/2, -z+1/2' 'x, z+1/2, -y+1/2' 'z, y+1/2, -x+1/2' '-x, y+1/2, -z+1/2' '-z, y+1/2, x+1/2' 'z, x+1/2, y+1/2' 'y, z+1/2, x+1/2' '-y, -z+1/2, x+1/2' 'z, -x+1/2, -y+1/2' '-y, z+1/2, -x+1/2' '-z, -x+1/2, y+1/2' '-z, x+1/2, -y+1/2' 'y, -z+1/2, -x+1/2' 'y, x+1/2, -z+1/2' '-y, -x+1/2, -z+1/2' '-x, z+1/2, y+1/2' '-x, -z+1/2, -y+1/2' 'z, -y+1/2, x+1/2' '-z, -y+1/2, -x+1/2' 'x+1/2, y, z+1/2' '-y+1/2, x, z+1/2' '-x+1/2, -y, z+1/2' 'y+1/2, -x, z+1/2' 'x+1/2, -z, y+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, z, -y+1/2' 'z+1/2, y, -x+1/2' '-x+1/2, y, -z+1/2' '-z+1/2, y, x+1/2' 'z+1/2, x, y+1/2' 'y+1/2, z, x+1/2' '-y+1/2, -z, x+1/2' 'z+1/2, -x, -y+1/2' '-y+1/2, z, -x+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, x, -y+1/2' 'y+1/2, -z, -x+1/2' 'y+1/2, x, -z+1/2' '-y+1/2, -x, -z+1/2' '-x+1/2, z, y+1/2' '-x+1/2, -z, -y+1/2' 'z+1/2, -y, x+1/2' '-z+1/2, -y, -x+1/2' 'x+1/2, y+1/2, z' '-y+1/2, x+1/2, z' '-x+1/2, -y+1/2, z' 'y+1/2, -x+1/2, z' 'x+1/2, -z+1/2, y' 'x+1/2, -y+1/2, -z' 'x+1/2, z+1/2, -y' 'z+1/2, y+1/2, -x' '-x+1/2, y+1/2, -z' '-z+1/2, y+1/2, x' 'z+1/2, x+1/2, y' 'y+1/2, z+1/2, x' '-y+1/2, -z+1/2, x' 'z+1/2, -x+1/2, -y' '-y+1/2, z+1/2, -x' '-z+1/2, -x+1/2, y' '-z+1/2, x+1/2, -y' 'y+1/2, -z+1/2, -x' 'y+1/2, x+1/2, -z' '-y+1/2, -x+1/2, -z' '-x+1/2, z+1/2, y' '-x+1/2, -z+1/2, -y' 'z+1/2, -y+1/2, x' '-z+1/2, -y+1/2, -x' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, z, -y' '-x, y, z' '-x, -z, y' '-z, -y, x' 'x, -y, z' 'z, -y, -x' '-z, -x, -y' '-y, -z, -x' 'y, z, -x' '-z, x, y' 'y, -z, x' 'z, x, -y' 'z, -x, y' '-y, z, x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' '-x, -y+1/2, -z+1/2' 'y, -x+1/2, -z+1/2' 'x, y+1/2, -z+1/2' '-y, x+1/2, -z+1/2' '-x, z+1/2, -y+1/2' '-x, y+1/2, z+1/2' '-x, -z+1/2, y+1/2' '-z, -y+1/2, x+1/2' 'x, -y+1/2, z+1/2' 'z, -y+1/2, -x+1/2' '-z, -x+1/2, -y+1/2' '-y, -z+1/2, -x+1/2' 'y, z+1/2, -x+1/2' '-z, x+1/2, y+1/2' 'y, -z+1/2, x+1/2' 'z, x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' '-y, z+1/2, x+1/2' '-y, -x+1/2, z+1/2' 'y, x+1/2, z+1/2' 'x, -z+1/2, -y+1/2' 'x, z+1/2, y+1/2' '-z, y+1/2, -x+1/2' 'z, y+1/2, x+1/2' '-x+1/2, -y, -z+1/2' 'y+1/2, -x, -z+1/2' 'x+1/2, y, -z+1/2' '-y+1/2, x, -z+1/2' '-x+1/2, z, -y+1/2' '-x+1/2, y, z+1/2' '-x+1/2, -z, y+1/2' '-z+1/2, -y, x+1/2' 'x+1/2, -y, z+1/2' 'z+1/2, -y, -x+1/2' '-z+1/2, -x, -y+1/2' '-y+1/2, -z, -x+1/2' 'y+1/2, z, -x+1/2' '-z+1/2, x, y+1/2' 'y+1/2, -z, x+1/2' 'z+1/2, x, -y+1/2' 'z+1/2, -x, y+1/2' '-y+1/2, z, x+1/2' '-y+1/2, -x, z+1/2' 'y+1/2, x, z+1/2' 'x+1/2, -z, -y+1/2' 'x+1/2, z, y+1/2' '-z+1/2, y, -x+1/2' 'z+1/2, y, x+1/2' '-x+1/2, -y+1/2, -z' 'y+1/2, -x+1/2, -z' 'x+1/2, y+1/2, -z' '-y+1/2, x+1/2, -z' '-x+1/2, z+1/2, -y' '-x+1/2, y+1/2, z' '-x+1/2, -z+1/2, y' '-z+1/2, -y+1/2, x' 'x+1/2, -y+1/2, z' 'z+1/2, -y+1/2, -x' '-z+1/2, -x+1/2, -y' '-y+1/2, -z+1/2, -x' 'y+1/2, z+1/2, -x' '-z+1/2, x+1/2, y' 'y+1/2, -z+1/2, x' 'z+1/2, x+1/2, -y' 'z+1/2, -x+1/2, y' '-y+1/2, z+1/2, x' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' 'x+1/2, -z+1/2, -y' 'x+1/2, z+1/2, y' '-z+1/2, y+1/2, -x' 'z+1/2, y+1/2, x' 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 Zr1 Zr 0.0000 0.0000 0.08368(7) 0.0987(11) Uani 1 8 d S T P O1 O 0.0419(3) 0.0419(3) 0.0419(3) 0.117(5) Uani 1 6 d S T P O2 O 0.0652(4) 0.0000 0.1230(4) 0.226(6) Uani 1 2 d S T P Pd1 Pd 0.2500 0.0000 0.2500 0.568(13) Uani 0.5 8 d S T P C1 C 0.1031(4) 0.0000 0.1031(4) 0.316(7) Uani 1 4 d DS T P C2 C 0.1390(4) 0.0000 0.1390(4) 0.316(7) Uani 1 4 d DS T P C3 C 0.1308(5) 0.0000 0.1836(5) 0.316(7) Uani 1 2 d DS T P H3 H 0.1001 0.0000 0.1932 0.380 Uiso 1 2 calc RS T P C4 C 0.1629(5) 0.0000 0.2157(5) 0.316(7) Uani 1 2 d DS T P H4 H 0.1542 0.0000 0.2467 0.380 Uiso 1 2 calc RS T P N1 N 0.2052(4) 0.0000 0.2052(4) 0.316(7) Uani 1 4 d DS T P 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 Zr1 0.1124(14) 0.1124(14) 0.0714(15) 0.000 0.000 0.000 O1 0.117(5) 0.117(5) 0.117(5) 0.019(5) 0.019(5) 0.019(5) O2 0.198(10) 0.337(15) 0.141(9) 0.000 -0.097(8) 0.000 Pd1 0.237(7) 1.23(4) 0.237(7) 0.000 -0.133(9) 0.000 C1 0.231(9) 0.487(16) 0.231(9) 0.000 -0.130(13) 0.000 C2 0.231(9) 0.487(16) 0.231(9) 0.000 -0.130(13) 0.000 C3 0.231(9) 0.487(16) 0.231(9) 0.000 -0.130(13) 0.000 C4 0.231(9) 0.487(16) 0.231(9) 0.000 -0.130(13) 0.000 N1 0.231(9) 0.487(16) 0.231(9) 0.000 -0.130(13) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zr Zr -0.1862 2.2449 '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 Zr1 Zr1 Zr1 60.000(1) 5 8 Zr1 Zr1 Zr1 60.000(1) 104 101 Zr1 Zr1 Zr1 90.0 5 101 Zr1 Zr1 Zr1 89.999(3) 104 8 Zr1 Zr1 Zr1 60.000(1) 101 8 Zr1 Zr1 Zr1 60.000(1) 104 5 O1 Zr1 Zr1 35.33(17) 3 5 O1 Zr1 Zr1 35.33(17) 4 8 O1 Zr1 Zr1 35.33(17) 2 104 O1 Zr1 Zr1 90.1(3) 2 5 O1 Zr1 Zr1 90.1(3) 4 101 O1 Zr1 Zr1 35.33(17) 4 5 O1 Zr1 Zr1 90.1(3) 4 104 O1 Zr1 Zr1 90.1(3) . 5 O1 Zr1 Zr1 90.1(3) 3 8 O1 Zr1 Zr1 90.1(3) 3 101 O1 Zr1 Zr1 90.1(3) . 104 O1 Zr1 Zr1 35.33(17) . 8 O1 Zr1 Zr1 35.33(17) . 101 O1 Zr1 Zr1 35.33(17) 3 104 O1 Zr1 Zr1 90.1(3) 2 8 O1 Zr1 Zr1 35.33(17) 2 101 O1 Zr1 O1 70.7(3) 3 4 O1 Zr1 O1 109.7(7) 3 . O1 Zr1 O1 70.7(3) 4 . O1 Zr1 O1 109.7(7) 4 2 O1 Zr1 O1 70.7(3) 3 2 O1 Zr1 O1 70.7(3) 2 . O1 Zr1 O2 142.40(12) 2 4 O1 Zr1 O2 142.40(12) . 3 O1 Zr1 O2 78.6(4) 4 4 O1 Zr1 O2 78.6(4) 3 4 O1 Zr1 O2 78.6(4) 3 3 O1 Zr1 O2 142.40(12) 4 3 O1 Zr1 O2 142.40(12) . 4 O1 Zr1 O2 142.40(12) 3 2 O1 Zr1 O2 78.6(4) . . O1 Zr1 O2 78.6(4) 2 3 O1 Zr1 O2 142.40(12) 4 2 O1 Zr1 O2 142.40(12) 2 . O1 Zr1 O2 142.40(12) 3 . O1 Zr1 O2 78.6(4) 4 . O1 Zr1 O2 78.6(4) . 2 O1 Zr1 O2 78.6(4) 2 2 O2 Zr1 Zr1 111.4(2) 3 101 O2 Zr1 Zr1 111.4(2) 3 5 O2 Zr1 Zr1 166.1(3) . 104 O2 Zr1 Zr1 111.4(2) 2 104 O2 Zr1 Zr1 166.1(3) 2 5 O2 Zr1 Zr1 76.1(3) 2 101 O2 Zr1 Zr1 111.4(2) . 101 O2 Zr1 Zr1 76.1(3) . 8 O2 Zr1 Zr1 76.1(3) 3 104 O2 Zr1 Zr1 111.4(2) . 5 O2 Zr1 Zr1 111.4(2) 4 8 O2 Zr1 Zr1 166.1(3) 4 101 O2 Zr1 Zr1 76.1(3) 4 5 O2 Zr1 Zr1 111.4(2) 4 104 O2 Zr1 Zr1 166.1(3) 3 8 O2 Zr1 Zr1 111.4(2) 2 8 O2 Zr1 O2 117.9(7) 3 . O2 Zr1 O2 74.6(3) 2 . O2 Zr1 O2 74.6(3) 4 3 O2 Zr1 O2 74.6(3) 4 . O2 Zr1 O2 74.6(3) 2 3 O2 Zr1 O2 117.9(7) 2 4 Zr1 O1 Zr1 109.3(4) 8 . Zr1 O1 Zr1 109.3(4) 8 101 Zr1 O1 Zr1 109.3(4) 101 . C1 O2 Zr1 121.2(11) . . N1 Pd1 N1 180.0(9) . 145 O2 C1 O2 145.4(18) . 23 O2 C1 C2 107.3(9) 23 . O2 C1 C2 107.3(9) . . C3 C2 C1 124.6(8) . . C3 C2 C1 124.6(8) 120 . C3 C2 C3 110.8(16) . 120 C2 C3 C4 124.6(8) . . N1 C4 C3 121.1(9) . . C4 N1 Pd1 121.2(9) . . C4 N1 Pd1 121.2(9) 23 . C4 N1 C4 117.7(18) 23 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zr1 Zr1 3.489(3) 5 Zr1 Zr1 3.489(3) 8 Zr1 Zr1 3.489(3) 101 Zr1 Zr1 3.489(3) 104 Zr1 O1 2.138(5) 4 Zr1 O1 2.138(5) 3 Zr1 O1 2.138(5) 2 Zr1 O1 2.138(5) . Zr1 O2 2.244(10) 3 Zr1 O2 2.244(10) 2 Zr1 O2 2.244(10) 4 Zr1 O2 2.244(10) . O1 Zr1 2.138(5) 8 O1 Zr1 2.138(5) 101 O2 C1 1.261(14) . Pd1 N1 1.866(15) . Pd1 N1 1.866(15) 145 C1 O2 1.261(14) 23 C1 C2 1.500(5) . C2 C3 1.336(13) . C2 C3 1.336(13) 120 C3 C4 1.34(2) . C4 N1 1.286(12) . N1 C4 1.286(12) 23 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.285 -0.005 -0.004 18963 5509 ' '