#------------------------------------------------------------------------------ #$Date: 2023-08-24 04:44:14 +0300 (Thu, 24 Aug 2023) $ #$Revision: 285855 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/28/2022842.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022842 loop_ _publ_author_name 'Andriichuk, Irina L.' 'Shova, Sergiu' 'Lampeka, Yaroslaw D.' _publ_section_title ; Crystal structures of the complexes containing macrocyclic cations [M(cyclam)]2+ (M = Ni, Zn) and tetraiodidocadmate(2--) anion ; _journal_coeditor_code EX2074 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989023007004 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac '[Ni (C10 H24 N4)] [Cd I4]' _chemical_formula_moiety 'C10 H24 N4 Ni 2+, Cd I4 2-' _chemical_formula_sum 'C10 H24 Cd I4 N4 Ni' _chemical_formula_weight 879.04 _chemical_name_systematic ; (1,4,8,11-Tetraazacyclotetradecane-\k^4^N)nickel(II) tetraiodidocadmate(II) ; _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.4317(3) _cell_length_b 17.2945(3) _cell_length_c 7.98733(15) _cell_measurement_reflns_used 5956 _cell_measurement_temperature 199.95(10) _cell_measurement_theta_max 28.7630 _cell_measurement_theta_min 2.3480 _cell_volume 2131.69(7) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2022) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2022) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2022) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2020) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 199.95(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1593 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.965 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku Xcalibur Eos' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0435 _diffrn_reflns_av_unetI/netI 0.0338 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 16993 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.282 _diffrn_reflns_theta_min 2.355 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 7.671 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.57317 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2022) ; _exptl_crystal_colour 'clear dark orange' _exptl_crystal_density_diffrn 2.739 _exptl_crystal_description prism _exptl_crystal_F_000 1600 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.03 _refine_diff_density_max 2.574 _refine_diff_density_min -1.233 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 97 _refine_ls_number_reflns 2644 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.062 _refine_ls_R_factor_all 0.0429 _refine_ls_R_factor_gt 0.0314 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+2.5375P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0586 _refine_ls_wR_factor_ref 0.0636 _reflns_number_gt 2204 _reflns_number_total 2644 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ex2074sup1.cif _cod_data_source_block I _cod_database_code 2022842 _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_min 0.514 _shelx_estimated_absorpt_t_max 0.803 _shelx_hkl_file ; 0 0 1 237.375 78.2121 4 0 0 -1 491.530 84.4501 4 0 0 1 403.328 113.328 9 0 0 -1 106.476 95.0315 9 0 0 -1 139.748 61.1352 5 0 0 1 364.272 90.4460 5 0 0 -2 460828. 3420.15 4 0 0 2 462769. 3534.31 4 0 0 -2 464392. 4456.40 9 0 0 2 474975. 4449.63 9 0 0 2 459014. 3733.25 5 0 0 3 2.14744 107.170 4 0 0 -3 137.896 101.465 4 0 0 3-3.30125 112.003 9 0 0 -3 114.972 187.538 9 0 0 3 165.173 163.635 5 0 0 4 123759. 2613.72 4 0 0 -4 124960. 2496.26 4 0 0 -4 123506. 3296.00 9 0 0 4 121561. 2764.60 5 0 0 5 18.5873 154.308 4 0 0 -5-101.019 169.745 9 0 0 5 240.384 173.433 5 0 0 6 20508.2 1302.99 4 0 0 -6 20997.8 1670.89 9 0 0 6 20702.5 1436.86 5 0 0 7 83.4705 207.374 4 0 0 -7-185.713 254.779 9 0 0 7-145.342 265.656 5 0 0 -8 23368.7 2072.34 9 0 0 8 23050.1 1781.23 5 0 0 -9 365.390 428.554 9 0 0 9-331.457 352.881 5 0 0 10 663.537 450.803 5 0 1 1 92236.8 1289.20 4 0 1 1 90381.8 1357.77 9 0 1 -1 91579.0 1367.39 9 0 -1 -1 92554.9 1380.77 9 0 -1 1 94306.7 1387.98 9 0 1 -1 92000.3 1004.99 5 0 -1 1 91023.7 1008.57 5 0 1 1 92744.9 1350.04 5 0 1 -2 363.091 118.295 4 0 -1 2 172.771 100.123 4 0 1 2 179.439 127.830 4 0 1 -2-72.7519 134.256 9 0 -1 -2 12.0830 113.246 9 0 1 2 0.49785 94.8862 9 0 -1 2-92.0860 129.391 9 0 1 2 151.535 139.339 5 0 -1 2 139.115 124.905 5 0 1 3 52.9722 108.814 4 0 -1 3 119.198 123.524 4 0 1 -3 302.107 139.279 4 0 -1 -3 126.540 139.545 9 0 1 -3 8.93036 163.682 9 0 1 3 47.3092 135.017 9 0 -1 3 589.733 232.097 9 0 1 3 90.0931 126.594 5 0 -1 3 129.391 112.144 5 0 -1 4 131.561 159.333 4 0 1 -4 190.502 113.223 4 0 1 4-82.7088 142.152 4 0 1 -4-154.485 172.510 9 0 -1 -4 8.71702 169.834 9 0 1 4 82.2649 183.388 5 0 -1 4-201.759 189.214 5 0 1 -5 1038.92 265.818 4 0 -1 5 1176.94 296.889 4 0 1 5 773.414 237.551 4 0 1 -5 205.276 178.341 9 0 -1 -5 707.897 290.037 9 0 -1 5 1168.91 323.370 5 0 1 5 621.537 225.883 5 0 -1 6 8.14713 171.466 4 0 1 6 42.1004 248.088 4 0 1 -6 266.056 272.324 9 0 -1 -6 40.2092 274.332 9 0 1 6-129.849 285.416 5 0 -1 6-111.476 208.112 5 0 1 7 6395.27 816.801 4 0 -1 -7 5854.55 972.421 9 0 1 -7 5552.41 948.752 9 0 1 7 5200.36 826.167 5 0 -1 7 4494.46 744.561 5 0 1 8 16.8957 211.330 4 0 1 -8 65.8442 282.584 9 0 -1 -8-9.57189 306.523 9 0 -1 8 51.0995 235.285 5 0 1 8-49.5915 231.683 5 0 1 -9 4409.54 999.438 9 0 -1 9 3613.06 770.862 5 0 1 9 3693.45 826.404 5 0 1 -10 49.1933 272.342 9 0 1 10 131.813 219.245 5 0 -1 10-191.297 323.901 5 0 -2 0 74049.0 1087.43 3 0 2 0 74521.7 1094.43 3 0 2 0 73883.7 822.869 8 0 -2 0 75099.0 826.504 8 0 -2 0 74732.4 1093.24 1 0 2 0 75501.9 1104.76 1 0 2 1 49.3598 59.1261 1 0 -2 1 159.449 85.5812 1 0 -2 -1 27.6110 74.2849 1 0 2 -1 27.9646 52.5586 1 0 2 1 94.1871 65.7178 3 0 2 -1 45.2167 61.2784 3 0 -2 -1 25.3102 59.6567 3 0 -2 1 22.6870 64.9038 3 0 2 2 108948. 2000.82 4 0 -2 2 111869. 1340.17 3 0 -2 -2 113395. 1337.56 3 0 2 -2 108518. 1390.34 4 0 2 -2 111215. 1356.44 1 0 2 2 111799. 1347.32 1 0 2 -2 111653. 2159.86 9 0 2 2 116519. 2191.08 9 0 -2 -2 109747. 2139.93 9 0 -2 2 109649. 1582.64 5 0 2 2 110348. 2088.72 5 0 2 -2 110761. 1551.76 5 0 2 -3 435.886 139.015 4 0 2 3 11.3027 128.406 4 0 -2 -3-28.7054 44.5909 3 0 -2 3 377.753 84.2246 3 0 -2 3 169.143 135.117 9 0 2 -3 225.772 162.426 9 0 2 3 195.647 197.102 9 0 2 3 64.6957 131.417 5 0 -2 3 202.944 138.975 5 0 -2 4 14217.6 415.327 3 0 2 -4 14444.2 766.196 4 0 2 4 15091.9 981.307 4 0 -2 -4 14924.1 1145.15 9 0 2 -4 13129.5 1067.11 9 0 2 4 14501.9 1016.76 5 0 -2 4 14453.5 892.953 5 0 2 5 33.2531 131.232 4 0 2 -5 85.1246 98.1209 4 0 -2 -5 482.945 256.047 9 0 2 -5 40.1295 193.260 9 0 -2 5 33.8247 158.326 5 0 2 5 293.572 235.294 5 0 2 6 3453.71 582.194 4 0 -2 -6 2680.34 627.070 9 0 2 -6 2760.30 597.824 9 0 2 6 4174.25 693.458 5 0 -2 6 3453.72 581.706 5 0 2 7 61.7424 164.314 4 0 -2 -7 38.1786 219.725 9 0 2 -7-84.6738 247.759 9 0 2 7-116.618 200.396 5 0 -2 7-63.9496 176.065 5 0 2 8-574.138 294.825 4 0 2 -8 85.3468 237.704 9 0 2 8-164.527 370.633 5 0 -2 8-157.824 282.882 5 0 2 9-122.367 215.790 4 0 2 -9 150.990 402.510 9 0 -2 9-468.592 331.996 5 0 2 9 148.462 302.214 5 0 -2 10 166.210 248.245 5 0 2 10-181.909 264.274 5 0 -3 0 89.1148 86.2091 3 0 3 0 126.559 100.250 3 0 3 0 158.475 83.1896 1 0 -3 0 102.781 101.762 1 0 3 0 209.866 72.8823 8 0 -3 0 175.557 62.7116 8 0 -3 1 9169.60 478.220 1 0 3 1 9232.16 480.698 1 0 3 -1 9219.52 479.179 1 0 -3 -1 9462.05 481.805 1 0 3 1 9317.46 482.600 3 0 -3 1 9651.11 486.104 3 0 -3 -1 8440.75 453.647 3 0 3 -1 9150.79 480.049 3 0 3 -1 9502.99 420.234 6 0 3 2 160.375 95.3382 3 0 -3 -2 96.4157 83.9658 3 0 -3 2 113.065 83.4879 3 0 3 -2 110.345 98.9301 3 0 3 2 178.833 128.521 4 0 3 -2 38.8343 84.9247 1 0 3 2-4.23056 80.0264 1 0 3 2 102.310 123.012 9 0 3 -2 169.648 122.762 9 0 3 -2-12.1562 60.0718 5 0 -3 2 1.57580 59.2854 5 0 3 2 336.052 160.599 5 0 -3 -3 184269. 2081.54 3 0 3 3 181379. 3173.76 4 0 -3 3 185739. 2085.76 3 0 3 -3 183307. 2203.45 4 0 3 3 186158. 3409.55 9 0 3 -3 184199. 3430.96 9 0 3 3 182668. 3296.74 5 0 -3 3 180322. 2509.83 5 0 3 -4 50.7546 80.5505 4 0 3 4 576.896 229.147 4 0 -3 4 35.2495 49.0416 3 0 -3 -4 88.2245 55.1033 3 0 3 -4 162.992 193.707 9 0 -3 -4-50.8760 199.937 9 0 -3 4 74.3020 123.712 5 0 3 4 110.342 150.363 5 0 3 -5 149935. 2677.95 4 0 3 5 159229. 3646.69 4 0 -3 5 156674. 1586.02 3 0 -3 -5 159897. 1503.18 3 0 -3 -5 157022. 1497.11 2 0 -3 -5 162813. 4227.86 9 0 3 -5 164286. 4220.41 9 0 -3 5 157325. 3266.53 5 0 3 5 159036. 3840.00 5 0 3 -6 41.0063 116.701 4 0 3 6 248.861 245.458 4 0 -3 -6-368.165 334.036 9 0 3 -6-129.001 303.337 9 0 3 6-84.7847 189.561 5 0 -3 6 52.3454 161.839 5 0 3 7 33719.7 1953.72 4 0 3 -7 33425.9 2318.97 9 0 3 7 36092.3 2182.45 5 0 -3 7 35245.8 1904.70 5 0 3 8-98.4603 169.402 4 0 3 -8 61.2266 258.191 9 0 -3 8-116.264 214.708 5 0 3 8 280.939 303.092 5 0 3 9 15932.2 1504.14 4 0 3 -9 14452.5 1754.45 9 0 3 9 17259.4 1754.16 5 0 -3 9 15699.2 1481.23 5 0 3 10 483.484 379.907 5 0 -4 0 65444.0 1452.24 3 0 4 0 62513.8 1434.55 3 0 4 0 66826.4 1481.87 1 0 -4 0 64426.2 1445.98 1 0 -4 0 64440.8 1085.81 8 0 4 0 65081.2 1090.69 8 0 4 1 114.553 121.593 1 0 4 -1 123.058 121.240 1 0 4 -1 263.749 138.954 3 0 -4 -1 0.90291 69.2105 3 0 4 1 77.4864 103.979 3 0 -4 1 125.357 98.6224 3 0 4 -1 129.287 88.1771 6 0 -4 1 137.411 85.8138 6 0 -4 2 29436.2 975.481 3 0 4 -2 27957.6 970.509 3 0 4 2 29020.6 969.851 3 0 -4 -2 29858.9 975.418 3 0 4 -2 27220.6 951.309 1 0 4 2 28361.9 964.370 1 0 4 2 28092.8 1081.79 9 0 4 -2 28264.2 632.143 5 0 4 2 26881.1 1150.47 5 0 4 3 67.3719 165.385 4 0 -4 -3 55.3885 89.0940 3 0 -4 3 232.048 114.078 3 0 4 -3 25.4558 96.0422 1 0 4 3-100.322 107.983 1 0 4 -3 453.619 252.088 9 0 4 3 504.482 264.616 9 0 -4 3 261.360 130.024 5 0 4 3-6.91036 180.708 5 0 4 4 48890.2 1905.66 4 0 4 -4 48470.0 1299.49 4 0 -4 4 48188.6 1224.32 3 0 -4 -4 51622.1 1244.65 3 0 4 -4 48400.4 2052.60 9 0 -4 4 44936.3 1449.57 5 0 4 4 49373.1 2010.50 5 0 4 -5-34.6335 98.4464 4 0 4 5-43.1967 187.267 4 0 -4 -5-4.89182 59.0550 3 0 -4 5 121.973 86.5210 3 0 4 -5 188.941 262.540 9 0 -4 5-93.6047 106.510 5 0 4 5 94.5228 169.594 5 0 4 6 60666.5 2508.22 4 0 4 -6 62942.9 1833.30 4 0 -4 6 59779.0 998.580 2 0 4 -6 69463.4 3062.41 9 0 4 6 62815.8 2719.68 5 0 -4 6 62567.7 2229.28 5 0 4 7-29.8053 192.438 4 0 4 -7 419.776 365.786 9 0 -4 7 50.1584 201.800 5 0 4 7 534.565 345.983 5 0 4 8 5835.83 897.698 4 0 4 -8 3520.09 838.121 9 0 -4 8 4504.53 731.371 5 0 4 8 5121.82 943.002 5 0 -4 9 82.2092 222.240 5 0 4 9-108.712 284.786 4 0 4 -9 743.531 444.766 9 0 4 9-418.938 438.504 5 0 4 10 20041.5 2028.35 5 0 -5 0 234.160 156.979 3 0 5 0 76.4750 102.877 3 0 -5 0-84.2674 98.6012 1 0 5 0 311.673 131.427 1 0 5 0 140.077 79.4469 8 0 -5 0 103.180 81.6995 8 0 5 -1 12517.8 732.458 3 0 -5 1 13309.8 740.001 3 0 -5 -1 14160.1 762.305 3 0 5 1 14010.3 775.320 3 0 5 1 13289.1 742.595 1 0 5 -1 13736.1 760.903 1 0 -5 -1 12508.7 611.201 8 0 -5 1 12330.8 570.156 6 0 5 2 66.0701 92.3571 1 0 5 -2-23.5059 109.005 1 0 5 2 120.218 138.128 3 0 -5 2-15.4821 91.0200 3 0 5 -2 220.117 143.483 3 0 -5 -2-10.1918 92.9356 3 0 5 -2 115.699 53.3532 5 0 5 -2 81.7459 95.9285 6 0 5 2 145.582 161.924 5 0 -5 3 163994. 2569.94 3 0 -5 -3 164388. 2561.26 3 0 5 3 162084. 3297.31 4 0 5 3 169611. 2651.33 1 0 5 -3 163317. 2626.04 1 0 5 -3 160414. 3221.34 9 0 5 3 163468. 3218.65 9 0 5 3 159407. 3312.24 5 0 -5 4 10.5434 82.9506 5 0 5 -4 86.3346 70.7371 4 0 5 4-31.3836 128.902 4 0 -5 4 204.756 105.589 3 0 -5 -4-54.2564 100.451 3 0 5 -4 207.378 242.444 9 0 5 4-270.060 195.360 5 0 -5 -5 86891.9 1777.57 3 0 5 5 84539.0 2838.80 4 0 -5 5 87828.0 1840.39 3 0 5 -5 90145.4 1951.33 4 0 5 -5 88378.7 3122.00 9 0 -5 5 89629.7 2249.30 5 0 5 5 88679.7 3030.02 5 0 5 6-98.9934 242.480 4 0 5 -6 93.8303 94.4420 4 0 -5 -6 7.41107 77.4174 3 0 5 -6-20.1130 212.893 9 0 5 6-127.511 246.822 5 0 -5 6-18.7614 138.785 5 0 5 7 19179.0 1560.06 4 0 5 -7 17347.2 1678.53 9 0 5 7 16713.4 1564.82 5 0 -5 7 18095.0 1289.36 5 0 5 8 327.802 336.904 4 0 -5 8-69.1215 184.954 5 0 5 -8 28.8504 335.355 9 0 5 8 318.855 273.557 5 0 5 9 7257.58 1083.99 4 0 5 -9 6330.99 1185.37 9 0 5 9 4937.49 983.387 5 0 5 10 7.67045 319.205 5 0 6 0 287600. 3827.79 3 0 -6 0 290777. 3777.10 3 0 6 0 295428. 3829.64 1 0 6 0 297091. 2881.42 8 0 -6 0 290761. 2855.80 8 0 6 1-30.0379 143.287 3 0 -6 1-52.8975 85.6359 3 0 -6 -1 121.331 103.968 3 0 6 -1-59.0243 120.111 3 0 6 -1 22.6708 98.1168 1 0 6 1 190.400 149.881 1 0 6 -1 44.0094 72.4942 8 0 -6 1 36.7146 97.8025 6 0 6 2 143314. 2674.23 1 0 6 -2 143865. 2715.93 1 0 -6 2 142143. 2637.85 3 0 6 2 141324. 2653.68 3 0 -6 -2 144960. 2664.22 3 0 6 -2 141950. 2668.48 3 0 6 2 136273. 2827.26 5 0 6 -2 141541. 2294.74 6 0 -6 -3 19.2758 95.6328 3 0 -6 3 173.255 138.927 3 0 6 3 331.673 263.827 4 0 6 -3 166.939 148.088 1 0 6 3 211.317 120.677 1 0 6 3 295.608 176.844 9 0 6 -3 197.762 164.545 9 0 6 3 78.1680 195.334 5 0 6 -3-31.9038 81.6870 6 0 6 4 2120.31 446.034 4 0 6 -4 1489.42 228.736 4 0 -6 -4 1976.69 316.098 3 0 -6 4 1284.58 254.901 3 0 6 -4 882.389 297.093 9 0 6 4 1986.62 445.525 5 0 6 5 62.8740 181.364 4 0 6 -5-8.77887 80.1830 4 0 -6 5 150.116 141.910 3 0 -6 -5-24.0230 80.5098 3 0 6 -5 262.471 240.580 9 0 6 5 56.7495 175.669 5 0 6 6 15548.8 1354.72 4 0 6 -6 13815.7 802.500 4 0 -6 -6 13158.5 733.523 3 0 6 -6 14886.3 1423.17 9 0 6 6 14979.0 1383.09 5 0 6 7 254.436 294.788 4 0 6 -7 21.5784 274.497 9 0 6 7 55.2889 312.934 5 0 6 8 230.122 322.075 4 0 6 -8-307.616 316.210 9 0 6 8 104.217 268.736 5 0 6 9 194.643 287.495 4 0 6 -9-74.1126 321.857 9 0 6 9 147.664 256.521 5 0 -7 0 211.817 180.259 3 0 7 0-17.7471 133.395 3 0 7 0 191.150 149.922 1 0 -7 0 95.2891 111.595 8 0 7 0 196.466 101.339 8 0 7 1 126863. 2717.91 3 0 7 -1 126896. 2738.84 3 0 -7 1 130995. 2766.83 3 0 -7 -1 126791. 2719.13 3 0 7 -1 131027. 2783.60 1 0 7 1 136589. 2830.78 1 0 7 -1 132780. 2174.08 8 0 -7 -1 131098. 2238.09 8 0 -7 1 131710. 2183.91 6 0 -7 2-71.0447 134.502 3 0 7 -2 123.427 173.302 3 0 -7 -2 1.38588 114.110 3 0 7 2 121.650 145.829 3 0 7 2 203.745 159.582 1 0 7 -2-125.844 159.547 1 0 -7 -2 87.5056 129.634 8 0 7 -2-317.838 134.168 6 0 7 2 121.770 169.548 5 0 -7 -3 7292.11 654.105 3 0 7 3 7210.58 782.561 4 0 -7 3 7667.77 672.375 3 0 7 3 8110.87 701.624 1 0 7 -3 7588.39 687.808 1 0 7 3 7454.08 710.956 9 0 7 3 8624.73 828.647 5 0 7 -3 7929.33 641.293 6 0 7 4 184.080 195.979 4 0 -7 4-48.5752 146.791 3 0 -7 -4-57.0079 133.836 3 0 7 -4 72.2526 134.979 9 0 7 4 31.1584 162.644 5 0 7 5 128.058 210.519 4 0 7 -5 158.870 107.231 4 0 -7 -5 59.1677 84.7876 3 0 -7 5-185.390 125.884 3 0 7 -5 526.958 241.955 9 0 7 5-33.4944 231.371 5 0 7 6-21.0504 248.231 4 0 7 6 285.550 264.388 5 0 7 7 8960.41 1131.70 4 0 7 -7 8784.42 1234.69 9 0 7 7 8696.67 1173.47 5 0 7 8 71.6596 266.725 4 0 7 -8 620.240 497.653 9 0 7 8 209.656 404.773 5 0 7 9 4188.88 913.079 4 0 7 -9 3849.63 986.252 9 0 7 9 4058.08 922.722 5 0 8 0 668670. 6733.03 3 0 -8 0 681443. 6721.97 3 0 8 0 676952. 6801.92 1 0 8 0 694831. 5102.70 8 0 -8 0 678587. 5053.51 8 0 -8 1-58.7186 138.400 3 0 -8 -1 150.182 125.316 3 0 8 1 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590.326 420.412 9 -2 3 -9 234.355 436.208 9 2 3 9 1063.12 520.856 5 2 -3 9 1231.56 454.777 5 -2 3 9 498.637 377.838 5 -2 3 10 2762.67 776.858 5 2 3 10 3238.14 814.972 5 2 4 0 53837.6 1464.56 3 -2 4 0 52747.8 1291.59 4 -2 -4 0 51935.8 1427.37 3 2 -4 0 52714.8 1220.05 8 -2 -4 0 52088.9 659.160 8 2 4 0 53406.4 673.001 8 -2 4 0 54220.1 1231.06 8 2 -4 0 54660.3 1107.34 5 -2 4 0 51195.3 1014.31 5 -2 4 0 53278.6 1008.15 7 -2 4 1 542431. 4887.32 4 -2 4 -1 538277. 3160.98 4 2 -4 -1 547695. 4976.91 4 2 4 1 555097. 4654.21 3 -2 -4 1 541139. 4620.76 3 -2 -4 -1 551803. 4676.02 3 2 4 -1 526157. 4561.38 3 2 -4 -1 564001. 4352.33 8 -2 4 1 546701. 3272.73 9 2 -4 -1 571896. 3940.17 7 2 4 -1 566080. 4310.46 6 2 -4 -1 552672. 4554.93 5 2 4 -1 551163. 2846.82 7 -2 4 1 542855. 4444.88 5 -2 -4 1 551663. 4238.44 6 2 -4 -2 67501.7 1981.73 4 -2 -4 -2 70302.3 1675.76 3 2 4 -2 65253.3 1612.23 3 -2 4 2 66238.5 1981.20 4 -2 -4 2 65949.4 1621.41 3 2 4 2 68822.7 1633.34 3 2 -4 -2 70042.6 1680.77 1 2 -4 2 64911.2 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4 -4 7556.24 629.544 5 -2 4 4 7038.07 780.649 5 2 -4 4 7479.48 574.278 5 2 4 -5 83912.2 1667.59 3 -2 4 5 91117.3 3030.61 4 2 4 5 87090.0 1638.99 3 2 -4 -5 87452.9 1655.41 3 2 4 5 86543.8 2624.40 4 2 -4 5 87992.5 1681.26 3 2 4 -5 83188.6 2291.48 4 -2 -4 -5 84968.2 1845.75 2 2 4 5 83346.0 1632.17 1 -2 -4 5 86661.0 1854.88 2 2 4 -5 87138.5 1676.55 1 -2 -4 5 82776.5 1794.10 3 -2 -4 -5 87948.6 1846.55 3 2 4 -5 89187.7 3104.69 9 -2 4 -5 87504.5 3132.43 9 2 -4 -5 85706.8 3094.33 9 2 4 5 88668.7 2942.58 5 2 -4 5 88677.7 2287.45 5 2 4 -5 84074.2 2366.04 5 -2 4 5 90118.9 3039.98 5 2 -4 6 12840.8 551.365 3 2 4 -6 12322.6 955.173 4 -2 4 6 14593.0 1307.90 4 2 -4 -6 12564.1 514.651 3 2 4 6 12345.1 1095.77 4 2 -4 -6 13481.2 1355.17 9 2 4 -6 13829.1 1367.16 9 -2 4 -6 12074.3 1301.34 9 -2 4 6 12635.7 1253.59 5 2 4 6 12322.8 1200.18 5 2 -4 6 12223.4 979.181 5 -2 4 7 4363.40 763.509 4 2 4 7 5840.66 826.015 4 -2 4 -7 5144.49 907.792 9 2 4 -7 5855.44 998.071 9 2 -4 -7 4313.21 862.414 9 2 4 7 4492.43 793.202 5 -2 4 7 4322.56 768.531 5 2 -4 7 3421.25 595.128 5 2 4 8 499.438 319.377 4 -2 4 8 919.004 435.826 4 -2 4 -8 684.515 442.897 9 2 4 -8 307.574 359.994 9 2 -4 8 281.496 221.388 5 -2 4 8 770.234 397.097 5 2 4 8-27.7654 210.076 5 2 4 9 2439.53 588.514 4 -2 4 9 2771.32 705.592 4 2 4 -9 2712.79 824.806 9 -2 4 -9 2701.21 763.408 9 -2 4 9 3458.42 828.105 5 2 4 9 2456.07 697.563 5 2 4 10 1457.32 592.008 5 -2 4 10 829.648 417.430 5 2 5 0 9455.19 675.845 3 -2 5 0 9318.22 594.794 4 -2 -5 0 10007.6 682.691 3 2 -5 0 9677.22 686.846 1 -2 -5 0 9440.51 354.015 8 -2 5 0 10523.2 591.073 8 2 5 0 9472.04 353.686 8 2 -5 0 9860.99 574.517 8 -2 5 0 9154.15 474.544 5 2 -5 0 9922.10 509.118 5 -2 5 0 9552.88 440.592 7 2 5 1 8380.17 637.133 3 2 5 -1 8365.14 634.168 3 -2 5 -1 9698.31 495.659 4 -2 -5 1 9927.81 686.083 3 -2 5 1 7278.75 627.203 4 -2 -5 -1 8290.49 628.158 3 2 -5 -1 8712.18 657.428 1 2 -5 1 8663.33 650.384 1 -2 5 1 9169.06 436.211 9 -2 5 -1 8976.69 575.741 8 -2 5 -1 9234.61 474.724 9 2 -5 -1 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932.336 5 -3 5 4 23302.6 1463.34 5 3 5 -4 22924.5 1111.68 5 -3 5 5 14982.2 1309.19 4 3 -5 -5 16442.3 882.026 3 3 5 5 16237.4 854.854 3 3 5 -5 15487.1 854.888 3 3 -5 5 15290.7 853.962 3 3 5 -5 16328.1 1087.95 4 3 5 5 15546.6 1159.83 4 3 -5 -5 16043.5 871.293 1 -3 -5 -5 16231.3 947.234 2 -3 -5 5 16480.6 955.184 2 3 5 5 16657.9 876.220 1 -3 -5 -5 15589.2 920.268 3 -3 -5 5 16774.8 947.743 3 3 -5 5 15947.0 864.163 1 3 5 -5 16195.4 875.487 1 3 5 -5 15937.4 1332.51 9 3 -5 -5 15443.1 1314.60 9 -3 5 -5 14856.1 1283.18 9 3 -5 5 15516.7 927.299 5 3 5 -5 16284.5 1043.40 5 -3 5 5 17037.2 1373.56 5 3 -5 -6 25902.5 1006.78 3 -3 5 6 27794.3 1898.10 4 3 5 -6 25591.0 1024.55 3 3 5 6 28249.5 1048.10 3 3 5 6 26249.8 1617.38 4 3 5 6 26683.3 1033.45 1 3 5 -6 24654.7 999.534 1 -3 -5 -6 26116.1 1197.82 2 -3 -5 6 27741.0 1203.46 2 3 5 -6 26833.6 1915.03 9 -3 5 -6 25247.3 1854.64 9 3 -5 -6 26567.4 1908.85 9 3 5 6 28118.6 1853.74 5 3 -5 6 27664.3 1399.44 5 -3 5 6 26308.4 1852.81 5 3 5 7 1052.79 394.605 4 -3 5 7 736.821 286.369 4 3 5 -7 698.769 376.911 9 -3 5 -7 557.629 306.271 9 3 -5 -7 1598.97 550.289 9 3 -5 7 1072.74 320.149 5 -3 5 7 1237.76 481.398 5 3 5 7 1237.21 429.479 5 3 5 8 1625.80 483.549 4 -3 5 8 929.722 424.332 4 -3 5 -8 1501.87 561.735 9 3 5 -8 1777.11 611.525 9 -3 5 8 1591.66 553.152 5 3 -5 8 3303.94 598.479 5 3 5 8 1321.07 481.039 5 -3 5 9 135.014 380.330 4 3 5 9 660.059 362.547 4 3 5 -9-90.4379 237.760 9 -3 5 -9 64.5656 297.787 9 3 5 9 320.805 284.356 5 -3 5 9 347.528 283.475 5 -3 5 10-275.955 310.906 4 3 5 10 35.5849 295.495 5 -3 6 0 188.855 127.022 4 -3 -6 0 26.1794 127.234 3 3 6 0 217.655 201.715 3 -3 6 0 192.231 136.755 8 3 -6 0 73.6468 115.043 8 -3 6 0 42.4980 89.1755 7 3 -6 0-17.4587 87.5662 5 -3 -6 -1 28847.7 1318.13 3 -3 -6 1 28295.3 1309.05 3 3 6 -1 29793.6 1350.06 3 3 6 1 29843.4 1342.93 3 -3 6 1 28489.5 1320.24 4 -3 6 -1 30328.5 1027.36 4 3 -6 -1 29535.1 1180.96 8 -3 6 1 29983.2 1185.22 8 -3 6 -1 29858.9 850.385 9 -3 6 -1 28981.7 1152.45 8 -3 6 1 30858.2 767.275 9 3 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287.315 5 3 6 7-120.131 218.688 4 -3 6 7-909.497 415.974 4 -3 6 -7-570.793 360.218 9 3 6 -7 110.783 314.788 9 3 -6 7 230.625 200.314 5 -3 6 7-22.4787 277.081 5 3 6 7 203.539 245.496 5 3 6 8 1119.77 453.879 4 -3 6 8 785.644 426.333 4 3 6 -8 853.404 418.611 9 -3 6 -8 910.573 459.626 9 -3 6 8 190.301 315.959 5 3 6 8 717.092 440.444 5 3 6 9 20489.3 1787.27 4 -3 6 9 17233.9 1789.60 4 -3 6 -9 23306.9 2249.58 9 3 6 -9 17724.7 1982.41 9 -3 6 9 20204.6 2002.86 5 3 6 9 18498.8 1905.63 5 -3 6 10 1273.32 548.333 4 -3 7 0 52.9519 77.4256 5 -3 7 0 116.422 105.303 4 3 7 0-30.7836 164.137 3 -3 -7 0 78.8899 110.251 3 3 -7 0-106.859 140.363 1 -3 7 0 134.243 115.857 8 3 -7 0 80.9705 118.541 8 -3 7 0 57.1495 77.5208 7 3 -7 0 45.7103 127.774 5 3 7 -1 131.324 167.684 3 3 7 1 511.612 258.103 3 -3 7 -1 371.991 155.719 4 -3 7 1 187.370 167.621 4 3 -7 1 464.651 212.287 1 -3 -7 1 190.235 159.554 3 3 -7 -1 122.879 128.554 1 -3 -7 -1 201.077 186.564 3 -3 -7 -1 376.635 106.131 8 3 7 -1 191.124 79.2180 8 -3 7 -1 172.715 98.8315 9 -3 7 -1 209.954 118.143 8 3 -7 -1 272.123 133.299 8 -3 7 1 313.749 148.704 8 -3 7 1 219.876 83.9356 9 3 -7 1 98.6927 77.4790 6 3 -7 -1 72.8583 110.415 5 -3 7 1 360.784 163.371 5 3 -7 -1 283.785 124.846 7 -3 -7 1 96.6560 114.891 6 3 -7 1 145.293 86.5594 5 -3 7 2 2471.37 458.120 4 3 7 -2 1974.05 379.882 3 3 7 2 1894.82 373.316 3 -3 7 -2 2436.53 266.018 4 -3 -7 -2 2493.58 413.204 3 -3 -7 2 1791.80 370.719 3 3 -7 2 2483.00 423.253 1 3 -7 -2 2362.29 410.264 1 -3 7 -2 1892.13 308.216 9 3 -7 -2 2707.37 418.552 8 -3 7 2 2584.10 327.570 9 3 7 -2 1983.01 347.993 6 -3 7 2 2423.30 426.200 5 3 -7 -2 2181.58 402.608 5 3 7 -2 2198.87 245.913 7 3 -7 -2 2428.45 360.043 7 -3 7 3 3618.73 600.649 4 3 -7 -3 3847.89 531.058 3 3 -7 3 3283.33 470.818 3 3 7 3 3484.00 484.147 3 3 7 -3 3613.45 509.109 3 -3 7 -3 3691.91 217.884 4 3 -7 3 3236.78 478.166 1 -3 -7 3 3383.06 482.410 3 -3 -7 -3 3666.45 511.445 3 3 -7 -3 3388.27 484.862 1 3 -7 -3 3898.78 544.874 8 -3 7 -3 4022.91 539.873 9 -3 7 3 3641.17 476.992 9 -3 7 3 4235.40 614.046 5 -3 7 -3 3733.99 354.048 6 3 -7 4 31441.2 1440.29 3 3 7 4 29556.4 1378.47 3 3 7 -4 30066.2 1411.18 3 -3 7 4 30721.6 1844.23 4 -3 -7 -4 31179.9 1459.77 3 -3 -7 4 29461.2 1427.82 3 3 -7 -4 32834.8 1484.45 3 3 -7 4 30370.8 1408.11 1 3 7 4 30314.4 1405.65 1 3 -7 -4 31255.5 1444.06 1 3 7 -4 31633.9 1449.87 1 -3 7 -4 30989.1 1687.13 9 -3 7 -4 31995.6 1224.64 6 3 -7 4 29443.9 841.631 5 -3 7 4 29225.2 1725.17 5 3 7 -4 31415.3 1244.94 5 3 7 5 12342.4 871.877 3 3 7 -5 13005.0 993.176 4 3 -7 -5 12957.5 911.747 3 3 7 -5 10646.7 829.031 3 -3 7 5 12332.2 1246.36 4 3 -7 5 13145.3 918.018 3 3 -7 5 11968.6 865.471 1 -3 -7 -5 12550.9 925.085 3 3 -7 -5 11995.4 875.787 1 -3 -7 5 12534.2 933.676 3 3 7 5 12165.6 875.351 1 3 7 -5 11800.5 873.463 1 3 7 -5 10545.2 1097.24 9 -3 7 -5 12890.4 1223.33 9 3 -7 5 12353.0 710.150 5 -3 7 5 10742.6 1135.40 5 3 7 -5 11646.9 841.817 5 3 7 6 34315.6 1401.68 3 -3 7 6 32674.7 2168.02 4 3 7 -6 32530.6 1393.83 3 3 7 6 37306.4 2077.51 4 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3 -8 1 157.948 120.286 1 3 8 -1 28.1462 41.6494 8 -3 8 -1 83.7876 91.3465 8 -3 -8 -1 136.632 101.776 8 -3 8 -1 282.803 107.429 9 3 -8 -1-108.940 142.870 8 3 -8 -1-0.30328 82.1678 7 -3 8 1 47.4141 99.3914 5 3 -8 -1-57.5995 118.434 5 -3 -8 1 4.57019 127.772 6 3 -8 1 37.8468 65.8061 6 3 8 2 382.984 236.567 3 3 8 -2 446.775 219.304 3 -3 8 2 46.5550 199.817 4 -3 8 -2 288.929 124.358 4 3 -8 -2 342.958 217.756 1 3 -8 2 358.018 178.309 1 -3 8 2 287.899 110.621 9 -3 8 -2 476.810 184.875 9 3 -8 -2 490.335 205.730 8 3 8 -2 354.483 109.306 7 3 -8 -2 440.310 177.691 7 -3 -8 2 460.467 216.764 6 -3 8 2 518.554 235.982 5 3 8 3 19030.4 1189.86 3 3 8 -3 19637.3 1225.00 3 -3 8 3 18319.7 1367.37 4 -3 8 -3 19962.6 666.807 4 3 -8 3 19038.5 1195.06 1 3 -8 -3 18855.7 1197.05 1 -3 8 -3 17020.2 1096.90 9 -3 8 3 16929.3 1032.55 9 3 -8 -3 17909.2 1173.36 8 -3 8 3 17510.3 1247.57 5 -3 8 -3 19827.4 837.622 6 3 8 -4 1696.20 374.097 3 -3 8 4 2512.70 529.337 4 3 8 4 2775.63 471.038 3 3 -8 -4 3370.64 524.990 1 3 -8 4 2589.80 452.386 1 -3 8 -4 2294.08 470.313 9 3 8 -4 2938.49 373.564 5 -3 8 -4 2256.38 333.653 6 -3 8 4 2900.79 573.246 5 3 8 5 9424.70 815.777 3 3 8 -5 8028.17 773.015 3 -3 8 5 7615.93 1002.37 4 3 -8 5 7562.05 740.929 1 3 -8 -5 8209.63 789.804 1 -3 8 -5 8262.77 972.455 9 3 8 -5 7750.63 960.424 9 3 8 -5 8058.63 679.803 5 -3 8 5 8126.10 1002.88 5 -3 8 -5 7769.37 729.299 6 3 -8 5 8134.92 484.591 5 3 8 6 3194.99 656.974 4 3 8 -6 2516.24 439.980 3 -3 8 6 2845.63 695.595 4 -3 -8 -6 2653.15 487.096 2 -3 8 -6 2589.26 624.849 9 3 8 -6 2810.31 669.165 9 3 -8 6 3421.30 405.906 5 -3 8 6 4011.36 781.994 5 3 8 6 2071.20 561.634 5 3 8 7 3958.67 782.611 4 -3 8 7 3726.55 792.510 4 -3 8 -7 3797.00 834.351 9 3 8 -7 4982.17 929.920 9 3 8 7 4643.00 897.281 5 -3 8 7 4220.31 861.528 5 3 8 8 921.309 413.391 4 -3 8 8 182.826 247.815 4 3 8 -8 1379.08 525.828 9 -3 8 -8 1105.35 509.174 9 3 8 8 688.302 504.565 5 -3 8 8 1197.43 526.553 5 3 8 9 1962.14 618.091 4 -3 8 9 3368.75 859.765 4 -3 8 -9 4391.56 1003.96 9 3 8 -9 5977.85 1214.99 9 -3 8 9 2841.15 813.612 5 3 8 9 4376.86 994.016 5 -3 8 10 2649.70 797.913 4 3 9 0-79.7456 154.508 3 -3 9 0-82.2406 124.838 4 3 -9 0 199.328 151.826 1 3 -9 0 103.015 136.728 8 -3 9 0 17.2292 74.4552 5 -3 9 0-46.9238 85.8754 7 3 9 1 197.352 178.203 3 -3 9 -1 255.924 120.604 4 -3 9 1 340.501 206.289 4 3 9 -1 74.4301 176.763 3 3 -9 -1 406.161 251.402 1 3 -9 1 300.075 222.931 1 3 9 -1 265.000 94.2245 8 -3 -9 -1 160.034 87.4980 8 3 -9 -1 313.738 197.551 8 3 -9 -1 323.898 140.423 7 -3 9 1 431.383 178.728 5 -3 -9 1 196.012 153.143 6 3 -9 1 54.6671 81.5207 6 -3 9 -2 159.095 148.589 4 -3 9 2 189.218 170.002 4 3 9 2-83.5151 179.590 3 3 9 -2 9.93045 146.283 3 3 -9 2-119.667 177.752 1 3 -9 -2-31.4322 171.661 1 -3 9 2 102.958 86.7918 9 -3 -9 -2 14.2861 75.4038 8 -3 9 -2 73.3373 80.0212 9 3 -9 -2 127.236 194.830 8 3 -9 -2 93.3291 116.757 7 -3 9 2-56.6817 140.733 5 3 9 -2 108.919 54.9588 7 -3 -9 2-58.7675 129.638 6 3 9 3 196.631 162.266 3 3 9 -3-116.749 199.479 3 -3 9 3 96.9009 220.125 4 -3 9 -3 47.2365 67.5098 4 3 -9 -3 132.216 172.282 1 3 -9 3 395.644 284.183 1 -3 9 3 68.3352 90.4514 9 -3 9 -3 133.100 136.915 9 3 -9 -3-90.1643 144.697 8 -3 9 3 213.926 251.760 5 3 9 4 23285.5 1380.71 3 3 9 -4 25157.2 1453.93 3 -3 9 4 22030.8 1646.87 4 3 -9 4 22039.5 1358.21 1 3 -9 -4 24558.3 1440.25 1 3 -9 -4 23658.0 1490.37 8 -3 9 -4 24289.9 1521.10 9 -3 9 4 25783.2 1694.85 5 -3 9 -4 23209.0 1073.85 6 3 9 -4 21457.1 981.366 5 -3 9 5 3410.89 716.977 4 3 9 5 2452.81 453.223 3 3 9 -5 2224.60 433.514 3 -3 9 -5 2623.08 566.104 9 3 9 -5 1650.53 472.299 9 -3 9 5 2793.05 653.450 5 3 9 -5 1455.45 283.052 5 -3 9 6 25133.8 1986.51 4 3 9 6 26824.8 1898.30 4 3 9 -6 23219.4 1853.70 9 -3 9 -6 25599.4 1925.06 9 -3 9 6 23897.2 1904.86 5 3 9 6 28003.7 2038.18 5 3 9 7 85.2606 248.969 4 -3 9 7 296.886 331.663 4 -3 9 -7 61.1107 236.082 9 3 9 -7-59.0731 222.005 9 -3 9 7 223.720 338.555 5 3 9 7 357.439 304.222 5 3 9 8 1561.66 540.831 4 -3 9 8 1037.71 490.077 4 3 9 -8 1459.75 603.525 9 -3 9 -8 1730.72 631.773 9 3 9 8 1256.75 522.650 5 -3 9 8 689.303 448.666 5 3 9 9 377.787 257.150 4 -3 9 9 512.360 285.438 4 -3 9 -9 789.940 489.446 9 3 9 -9 1573.19 629.608 9 3 9 9 1338.97 619.762 5 -3 10 0 149.267 196.897 4 3 10 0-155.413 187.720 3 3 -10 0-78.8550 171.920 1 3 -10 0 192.476 179.363 8 -3 10 0 20.2004 81.3097 5 3 10 1 10725.4 1012.88 3 3 10 -1 14577.0 1193.62 3 -3 10 -1 13378.1 928.127 4 -3 10 1 13396.1 1088.80 4 3 -10 1 12454.4 1090.36 1 3 -10 -1 13408.9 1132.26 1 3 -10 -1 13024.0 955.435 8 3 10 -1 12683.0 638.268 8 -3 -10 -1 12288.0 668.422 8 -3 10 -1 13072.4 653.080 7 -3 10 1 12663.1 890.671 5 3 -10 1 12795.1 706.670 6 -3 -10 1 12242.9 931.706 6 -3 10 2 99.8052 225.309 4 -3 10 -2 385.843 161.839 4 3 10 2 292.854 185.455 3 3 10 -2-5.71077 158.944 3 3 -10 -2 84.1098 142.497 1 3 -10 2 41.7513 147.937 1 -3 10 2 247.306 98.8280 9 3 10 -2 313.104 129.288 8 -3 -10 -2 160.784 113.073 8 3 -10 -2 38.1008 106.154 8 -3 10 -2 139.895 124.626 9 3 -10 -2-26.5460 115.128 7 -3 -10 2 30.4328 133.978 6 -3 10 2 351.177 183.722 5 3 10 -3 2706.79 491.213 3 -3 10 -3 2551.84 324.272 4 3 10 3 2436.00 462.984 3 -3 10 3 2631.84 577.205 4 3 -10 3 2932.23 535.226 1 3 -10 -3 2624.11 506.401 1 3 10 -3 2647.47 307.847 7 -3 10 3 2895.22 442.817 9 3 -10 -3 3712.50 592.402 8 -3 10 -3 2747.62 454.524 9 -3 10 3 2832.43 544.784 5 -3 10 4 5799.38 868.214 4 3 10 -4 5933.08 745.899 3 -3 10 -4 5923.62 346.613 4 3 10 4 4662.88 649.976 3 3 -10 -4 5810.81 751.940 1 3 -10 4 6086.22 758.476 1 3 -10 -4 5930.87 780.406 8 -3 10 -4 5297.29 725.663 9 3 10 -4 6163.67 509.835 5 -3 10 -4 5863.28 559.525 6 -3 10 4 5713.55 823.992 5 -3 10 5 365.662 324.075 4 3 10 5 158.508 162.402 3 3 10 -5 270.572 199.752 3 3 -10 -5 198.507 213.093 8 3 10 -5 200.466 183.624 9 -3 10 -5 195.040 217.315 9 -3 10 5 728.382 388.699 5 3 10 6 2017.57 585.980 4 -3 10 6 1532.95 539.903 4 3 10 -6 2049.34 583.354 9 -3 10 -6 2131.91 598.363 9 -3 10 6 2361.76 644.609 5 3 10 6 1816.60 567.986 5 3 10 7 1859.50 568.321 4 -3 10 7 1841.07 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373.884 9 5 7 8 588.259 402.173 5 -5 7 8-15.0435 263.061 5 -5 7 9 830.881 430.636 5 -5 7 9 1274.37 613.614 4 5 7 -9 731.253 468.887 9 5 7 9 407.160 389.107 5 -5 8 0 161.868 141.656 4 5 8 0-51.4429 169.595 3 5 -8 0-22.7899 102.490 8 -5 8 0-51.3421 87.9275 7 5 -8 0 117.704 134.440 5 -5 -8 0 77.2735 130.986 6 -5 8 1 46873.9 1994.65 4 -5 8 -1 46483.7 1621.95 4 5 8 -1 43512.8 1987.34 3 5 8 1 47176.5 2065.73 3 5 8 -1 43896.1 671.802 8 -5 -8 -1 46398.8 917.632 8 5 -8 -1 45005.7 1753.85 8 5 -8 -1 46691.3 1773.87 5 5 -8 1 48143.2 1389.60 5 -5 -8 1 45719.7 1782.15 6 5 -8 1 46941.0 900.159 6 -5 8 2 962.238 332.015 4 -5 8 -2 1738.83 274.986 4 -5 8 2 1318.10 381.813 5 5 8 -2 2121.40 458.945 3 5 8 2 1440.60 401.097 3 -5 8 -2 1959.60 288.652 9 5 -8 -2 1399.80 328.105 8 5 -8 2 1822.02 237.830 5 -5 8 3 2467.01 579.986 4 5 8 -3 1985.14 448.830 3 5 8 3 1515.81 382.411 3 5 -8 3 1911.36 407.022 1 5 -8 -3 1973.45 442.084 1 5 -8 -3 2285.81 448.939 8 -5 8 3 2117.40 334.670 9 -5 8 -3 1575.54 336.331 9 5 8 -3 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415.066 3 7 3 -6 2734.99 444.299 3 7 -3 -6 2508.89 501.160 2 7 3 7 195.625 227.659 4 7 -3 -7 105.924 230.827 9 7 3 -7 326.031 326.734 9 7 -3 -8 2016.97 690.338 9 7 3 -8 1732.17 628.041 9 7 3 8 2619.73 686.760 5 7 -3 8 2536.31 588.556 5 7 -3 -9 3308.12 886.494 9 7 3 -9 3330.14 924.278 9 7 3 9 4653.02 942.309 5 7 -4 0 214.230 209.467 4 -7 -4 0 397.781 343.889 2 7 4 0 232.126 261.205 3 -7 4 0 288.125 171.189 8 7 -4 0-56.5815 95.4986 8 -7 4 0 83.7405 121.268 7 -7 -4 0 50.8450 129.139 6 7 -4 -1 72.7367 152.761 4 7 -4 1 252.873 187.637 4 7 4 -1 220.538 214.820 3 7 4 1-7.67608 179.028 3 -7 -4 1-4.88456 170.738 2 -7 -4 -1 137.074 215.399 2 7 -4 -1-9.10951 105.369 8 7 4 -1 11.5181 47.2194 8 -7 4 1 66.2670 141.076 7 -7 -4 1 12.9340 118.854 7 -7 -4 -1-108.698 118.773 6 7 -4 2 929.214 231.033 4 7 4 2 613.902 308.531 3 7 4 -2 785.373 302.372 3 -7 -4 2 1181.65 363.103 2 -7 -4 -2 788.340 365.274 2 7 -4 2 549.795 190.305 9 7 -4 -2 789.129 192.112 9 7 -4 -2 585.738 236.039 8 7 4 -2 857.473 234.038 7 7 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156.180 6 7 -5 1 7799.25 724.508 4 -7 5 1 7350.50 784.063 4 7 5 1 6300.39 802.513 3 -7 -5 1 6100.62 799.453 2 -7 -5 -1 6514.57 819.526 2 7 5 -1 6373.55 807.756 3 7 -5 -1 7717.68 702.329 8 7 5 -1 7429.80 283.014 8 7 -5 1 7189.82 486.588 9 -7 -5 1 6384.99 647.767 6 -7 5 1 7437.89 686.481 7 -7 -5 1 7770.55 616.517 7 7 -5 2 39367.9 1398.40 4 7 5 -2 36219.4 1880.14 3 -7 5 2 38312.3 1949.55 4 7 5 2 42478.7 2011.42 3 7 -5 -2 37321.7 1608.43 8 7 -5 2 38524.9 1448.86 9 7 -5 -2 37825.4 1287.22 9 -7 -5 -2 42546.3 2096.52 2 -7 -5 2 37801.8 1969.83 2 7 -5 3 494.796 118.928 4 -7 5 3 1124.04 375.884 4 7 -5 3 534.475 221.304 9 7 -5 -3 644.916 238.616 9 7 -5 -3 283.167 181.709 8 7 5 -3 165.887 167.784 3 -7 -5 3 649.339 312.170 2 -7 -5 -3 97.9452 174.920 2 7 5 3 85.3769 142.703 3 -7 5 4 19300.3 1584.24 4 7 5 -4 17350.1 1244.35 3 7 5 4 17778.4 1236.47 3 7 -5 -4 18016.6 1281.74 8 7 -5 -4 16641.9 1210.99 9 -7 -5 4 17110.5 1358.07 2 -7 -5 -4 16458.8 1331.32 2 -7 5 5 2928.22 675.648 4 7 -5 -5 3234.97 609.985 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355.475 4 7 -6 -2 1459.92 268.393 9 7 -6 2 1818.40 310.107 9 7 -6 -2 1686.53 362.894 8 -7 -6 2 1960.61 500.087 2 -7 -6 -2 2161.22 498.518 2 7 6 -2 1144.64 362.250 3 7 6 2 1447.28 421.006 3 7 -6 3 1011.97 162.115 4 -7 6 3 1281.74 396.738 4 7 -6 -3 993.216 315.604 8 7 -6 -3 930.272 247.145 9 7 -6 3 852.696 264.033 9 7 6 3 347.011 183.544 3 -7 -6 3 929.308 308.278 2 -7 -6 -3 927.065 333.114 2 7 6 -3 1638.47 424.621 3 -7 6 4 16190.1 1470.14 4 7 6 -4 13248.8 1114.82 3 7 6 4 13634.9 1109.70 3 7 -6 -4 13706.9 1168.16 8 7 -6 -4 14296.6 1144.08 9 -7 -6 4 12606.3 1168.72 2 -7 -6 -4 15473.8 1302.58 2 -7 6 5 748.129 374.196 4 7 -6 -5 1264.29 388.015 9 7 -6 -5 643.308 299.522 8 7 6 -5 1184.01 360.894 3 -7 -6 5 1441.75 408.499 2 -7 -6 -5 1173.56 373.911 2 7 6 5 550.431 262.285 3 -7 6 6 12438.6 1453.95 4 7 6 -6 12696.0 1035.03 3 7 6 6 10830.3 931.095 3 7 -6 -6 11191.2 960.324 1 7 -6 6 12612.4 1022.21 1 7 6 -6 12729.4 1413.95 9 7 -6 -6 12756.8 1321.13 9 -7 6 7 11551.2 1462.79 4 7 6 7 8792.05 1046.09 4 7 -6 -7 7377.72 1099.04 9 7 6 -7 9008.53 1321.19 9 7 -6 7 8529.14 865.294 5 -7 6 8-348.469 346.148 4 7 6 8 803.436 350.786 4 7 -6 -8 698.990 457.144 9 7 6 -8 355.822 443.299 9 7 6 8 803.260 465.070 5 7 -6 -9-418.262 381.866 9 7 6 9 181.878 274.054 5 7 -7 0 83.2031 161.133 4 -7 7 0 221.283 184.301 4 -7 -7 0-7.35770 179.122 2 7 7 0 183.460 256.231 3 7 -7 0 129.139 168.214 8 7 -7 0 200.078 147.960 5 -7 7 0 70.6258 130.779 7 -7 -7 0-5.25982 139.969 6 7 -7 1 1630.68 342.559 4 -7 7 1 1745.21 462.936 4 -7 -7 -1 2763.09 547.387 2 7 7 1 1231.09 385.623 3 -7 -7 1 2341.74 525.758 2 7 7 -1 1996.93 499.502 3 7 -7 -1 1600.20 357.127 8 -7 7 1 1767.10 349.961 7 -7 -7 1 1976.49 318.888 7 -7 -7 1 1907.09 399.738 6 -7 7 2 32701.5 1864.11 4 7 7 -2 33193.3 1873.22 3 7 7 2 32538.4 1830.73 3 7 -7 2 31606.2 1210.46 4 7 -7 2 34482.9 1289.12 9 7 -7 -2 30785.8 1573.50 8 7 -7 -2 32377.4 1072.59 9 -7 -7 -2 34476.6 1944.68 2 -7 -7 2 33676.0 1914.02 2 -7 7 3 2158.67 536.812 4 -7 -7 -3 1896.59 467.686 2 7 7 -3 1066.66 365.470 3 7 7 3 2065.38 504.710 3 -7 -7 3 1842.65 478.344 2 7 -7 -3 1580.52 342.362 9 7 -7 3 1742.84 379.405 9 7 -7 -3 2312.37 472.584 8 -7 7 4 11102.2 1248.04 4 7 7 -4 10840.4 1048.88 3 7 7 4 12570.7 1106.97 3 -7 -7 4 10568.9 1085.08 2 -7 -7 -4 11956.2 1160.49 2 7 -7 -4 10789.8 1058.91 8 7 -7 -4 11915.0 1031.77 9 -7 7 -4 10913.1 382.553 6 -7 7 5 1570.03 496.772 4 7 7 -5 2144.67 448.129 3 7 7 5 1719.17 384.600 3 -7 -7 5 1739.86 471.234 2 -7 -7 -5 1469.11 399.429 2 7 -7 -5 1226.94 393.009 9 7 -7 -5 1028.27 375.653 8 -7 7 6 1735.40 576.943 4 7 7 6 1277.42 353.362 3 7 7 -6 2037.48 439.188 3 7 -7 -6 1123.11 317.074 1 7 -7 6 1181.74 351.462 1 -7 -7 6 1588.28 441.245 2 -7 -7 -6 2597.50 551.049 2 7 -7 -6 1341.24 448.926 9 7 7 -6 1067.71 421.391 9 7 -7 6 2397.61 408.573 5 -7 7 7-244.970 345.431 4 7 -7 -7 190.110 263.554 9 7 7 -7 69.8352 268.128 9 7 7 8 1293.09 486.077 4 -7 7 8 2064.26 713.116 4 7 -7 -8 2502.94 735.874 9 7 7 -8 1643.20 607.271 9 7 7 8 1293.00 606.495 5 7 7 9 5218.29 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53.4862 8 -9 2 0 295.253 205.114 7 -9 -2 0 86.1392 119.566 6 9 -2 0 252.832 115.723 6 9 2 -1 12213.9 1270.03 3 9 2 1 13427.1 1316.67 3 9 2 -1 13713.2 708.671 8 -9 -2 -1 15362.3 784.798 8 9 -2 -1 14209.6 906.996 8 -9 2 1 13478.7 991.056 7 9 -2 -1 13485.0 815.498 6 -9 -2 -1 14287.2 881.552 6 -9 -2 1 13371.1 951.387 7 9 2 -2 1066.55 402.547 3 9 2 2 819.287 313.852 3 9 -2 -2 1053.26 262.202 8 9 2 -2 1247.67 245.753 8 -9 -2 2 1082.68 325.768 7 -9 2 -2 1106.57 192.176 6 -9 -2 -2 1173.51 267.363 6 -9 2 2 1569.99 391.516 7 9 2 -3 221.306 148.157 8 9 -2 -3 61.7721 109.639 8 9 2 -3 120.141 209.443 3 9 2 3-145.616 181.786 3 9 -2 -4 13639.4 1139.33 9 9 -2 -4 12311.6 1049.72 8 9 2 -4 12182.3 1149.54 3 9 2 4 12797.3 1158.73 3 9 -2 -5 12968.7 1231.55 9 9 2 -5 14477.2 1226.76 3 9 2 5 11703.4 1067.19 3 9 2 6 7478.60 824.461 3 9 -2 6 6556.67 806.096 3 9 2 -6 6452.19 786.649 3 9 -2 -6 7011.98 853.399 3 9 2 -6 7031.70 1066.09 9 9 -2 -6 8819.08 1118.53 9 9 -2 -7 619.927 352.457 9 9 2 -7 490.054 363.715 9 9 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513.749 3 9 -3 -6 2755.77 635.741 9 9 3 -6 2166.03 626.726 9 9 -3 -7 2350.07 643.138 9 9 3 -7 2972.58 768.032 9 9 -3 -8 2380.76 709.871 9 9 3 -8 2831.14 759.300 9 9 -3 -9 486.620 416.012 9 9 3 9 734.165 497.701 5 9 4 0 173.546 268.137 3 -9 -4 0 185.271 220.118 2 -9 -4 0 4.02532 53.3727 8 -9 4 0 68.4837 120.478 7 -9 -4 0-67.8141 125.233 6 9 -4 0-131.411 79.3924 6 9 -4 1 1110.15 325.432 4 9 4 -1 684.974 337.355 3 9 4 1 602.756 342.425 3 -9 -4 1 663.220 387.084 2 -9 -4 -1 792.194 400.555 2 9 4 -1 485.541 118.089 8 -9 -4 -1 767.238 161.719 8 9 -4 -1 677.123 253.695 8 -9 4 1 209.439 184.266 7 -9 -4 1 570.084 218.951 7 -9 -4 -1 449.910 175.702 6 9 -4 2 3331.63 497.336 4 9 4 -2 2756.58 605.728 3 9 4 2 2671.43 583.086 3 9 -4 2 3652.99 486.965 9 9 4 -2 3403.94 343.970 8 9 -4 -2 2909.14 493.061 8 -9 4 2 2727.68 508.994 7 -9 -4 2 3177.16 505.709 7 9 -4 3 29398.5 1333.55 4 9 4 -3 30371.7 1880.63 3 9 4 3 28336.1 1788.64 3 9 -4 -3 29650.0 1426.89 9 9 -4 -3 27578.8 1510.25 8 9 4 -3 27446.0 1156.47 8 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1129.51 3 9 6 1 7977.26 1010.57 3 -9 -6 -1 8557.98 1079.90 2 -9 -6 1 9485.36 1136.52 2 9 -6 1 10803.6 650.986 9 9 -6 -1 10350.7 910.353 8 -9 -6 -1 11269.7 442.451 8 -9 -6 1 10405.9 930.478 6 -9 -6 -1 10785.2 926.592 6 -9 6 1 9631.79 884.641 7 -9 -6 1 10569.8 818.903 7 9 -6 2 937.961 283.429 4 9 -6 -2 912.576 288.294 8 9 -6 2 1084.69 265.446 9 9 6 -2 897.704 152.420 8 9 -6 -2 1002.50 239.308 9 9 6 -2 911.071 376.477 3 9 6 2 1524.05 473.282 3 -9 -6 2 873.195 395.654 2 -9 -6 -2 975.193 431.371 2 9 -6 3 274.691 147.849 4 9 -6 3 275.680 195.226 9 9 -6 -3 302.417 173.123 9 9 -6 -3 237.676 164.670 8 9 6 -3 323.340 176.281 3 9 6 3-33.1123 254.044 3 -9 -6 3-87.0772 261.302 2 -9 -6 -3 228.241 201.756 2 9 -6 4 3407.49 256.586 4 9 -6 -4 2787.26 565.417 8 9 -6 -4 3555.98 592.578 9 9 6 4 2436.50 544.702 3 -9 -6 4 3399.54 706.312 2 -9 -6 -4 2506.49 597.564 2 9 6 -4 3384.24 622.993 3 9 6 -5 11708.6 1154.85 3 9 6 5 11096.6 1097.36 3 9 -6 -5 8366.42 1023.75 8 9 -6 -5 10611.1 1107.97 9 9 6 -6 4604.85 715.563 3 9 6 6 5290.06 742.834 3 9 -6 -6 3834.17 736.596 9 9 -6 -6 3653.51 732.576 8 9 6 -6 4691.85 900.155 9 9 -6 -7 237.899 362.530 8 9 -6 -7-8.49657 184.597 9 9 6 -7-196.874 251.698 9 9 -6 -8 1648.66 613.631 9 9 6 -8 958.028 541.613 9 9 -6 -9 3554.68 891.055 9 9 7 0 129.135 281.250 3 -9 -7 0 135.284 293.702 2 -9 7 0 154.402 210.091 7 -9 -7 0 119.428 119.100 7 -9 -7 0 61.5096 132.578 6 9 7 -1 1646.12 529.988 3 9 7 1 894.312 354.846 3 -9 -7 1 1011.73 404.561 2 -9 -7 -1 1601.34 469.358 2 9 -7 -1 1346.71 162.798 9 9 -7 1 1195.84 205.575 9 9 -7 -1 549.417 229.140 8 -9 7 1 1719.66 412.078 7 -9 -7 1 1396.16 318.291 7 -9 -7 1 1400.44 367.010 6 -9 -7 -1 1265.14 365.767 6 9 -7 2 316.092 159.645 4 -9 7 2 80.2696 191.774 4 9 7 -2 195.876 69.3094 8 9 -7 -2 535.553 238.675 8 9 -7 -2 195.953 102.423 9 9 -7 2 153.600 132.506 9 9 7 -2 122.207 231.899 3 9 7 2 338.669 223.252 3 -9 -7 2 254.866 211.258 2 -9 -7 -2 265.925 198.768 2 9 -7 3 3464.34 397.334 4 -9 7 3 2659.72 613.034 4 9 -7 -3 3226.81 466.506 9 9 -7 3 3355.47 519.616 9 9 -7 -3 3813.42 627.798 8 9 7 3 4027.53 716.691 3 9 7 -3 4664.36 776.023 3 -9 -7 3 2505.77 601.193 2 -9 -7 -3 3622.96 714.591 2 -9 7 4-14.2754 215.136 4 9 -7 -4 250.060 221.853 9 9 -7 -4 172.161 235.959 8 9 7 -4 155.121 231.534 3 9 7 4 50.8222 208.009 3 -9 -7 4 69.1377 218.093 2 -9 -7 -4-51.3790 322.919 2 9 7 -5 21802.4 1604.48 3 9 7 5 20899.5 1531.13 3 -9 7 5 22095.7 1941.05 4 9 -7 -5 18781.0 1565.23 8 9 -7 -5 21481.8 1573.66 9 -9 -7 5 22790.0 1805.43 2 -9 -7 -5 22809.0 1815.03 2 -9 7 6 649.110 445.803 4 9 7 -6 457.267 210.901 3 9 7 6 672.706 321.035 3 9 -7 -6 885.667 403.630 8 9 -7 -6 728.551 375.275 9 9 -7 -7 4673.83 894.959 9 9 -7 -7 4446.24 890.026 8 9 7 -7 4423.76 1023.78 9 9 -7 -8 1605.56 566.921 9 9 7 -8 315.609 366.551 9 9 -7 -8 1310.45 534.593 8 9 8 0 206.152 224.410 3 -9 -8 0 113.979 265.092 2 -9 8 0 342.709 225.564 7 -9 -8 0 192.735 137.080 7 -9 -8 0 117.192 234.624 6 -9 8 1-141.540 257.194 4 9 8 -1-53.7689 335.955 3 9 8 1-88.2955 235.084 3 -9 -8 1-22.0705 284.636 2 -9 -8 -1 549.801 399.108 2 9 -8 -1 196.483 194.855 8 -9 8 1 219.746 223.710 7 -9 -8 1-37.8872 116.450 7 -9 -8 1 33.8198 180.927 6 -9 -8 -1 102.646 167.529 6 9 -8 2 1343.20 321.916 4 -9 8 2 2210.56 549.561 4 9 -8 -2 1785.56 423.124 8 9 -8 2 1827.00 304.977 9 9 8 2 1654.84 498.018 3 -9 -8 2 1350.93 497.231 2 -9 -8 -2 1010.45 395.652 2 9 8 -2 1649.90 525.470 3 -9 8 3 17276.1 1578.75 4 9 8 -3 15851.6 1452.41 3 9 8 3 14792.4 1379.32 3 9 -8 3 17583.0 1166.60 9 9 -8 -3 18075.7 1379.61 8 9 -8 -3 16297.0 993.502 9 -9 -8 3 13787.7 1399.08 2 -9 -8 -3 17411.9 1591.74 2 -9 8 4 4948.17 897.959 4 9 -8 -4 4824.90 764.370 8 9 -8 -4 5851.92 729.546 9 9 8 -4 5640.47 866.417 3 9 8 4 5068.79 803.869 3 -9 -8 4 5468.78 924.225 2 -9 -8 -4 5846.44 925.097 2 -9 8 5 822.072 450.029 4 9 -8 -5 173.032 190.882 9 9 -8 -5 75.4094 214.366 8 9 8 -5 626.657 369.461 3 9 8 5 932.520 343.613 3 -9 -8 5 757.276 387.227 2 -9 -8 -5 717.443 443.745 2 -9 8 6 5528.36 1067.67 4 9 -8 -6 3915.75 774.232 9 9 -8 -6 5006.23 894.835 8 9 -8 -6 4135.06 704.808 1 9 -8 6 3384.18 646.606 1 9 8 -6 5735.30 829.958 3 9 8 6 4205.44 690.394 3 -9 8 7 7436.28 1282.24 4 9 -8 -7 6747.47 1121.15 8 9 -8 -7 6618.45 1033.53 9 9 8 -7 9929.01 1468.86 9 9 -8 -8 508.946 389.497 8 9 8 -8 1039.04 546.926 9 9 9 0 153.051 249.252 3 -9 -9 0-229.755 265.640 2 -9 9 0 168.022 224.794 4 -9 9 0 167.048 179.591 7 -9 -9 0-48.0689 91.6002 7 -9 -9 0 70.1311 161.631 6 -9 9 1 501.621 245.488 4 9 9 -1 223.674 263.444 3 9 9 1 149.424 298.381 3 -9 -9 1 500.772 327.131 2 -9 -9 -1 1224.21 459.555 2 9 -9 -1 544.723 253.539 8 -9 9 1 1210.96 331.437 7 -9 -9 1 916.930 250.731 7 -9 9 -1 1033.81 292.539 7 -9 -9 1 543.534 296.560 6 -9 -9 -1 603.664 307.889 6 -9 9 2 829.073 357.497 4 9 -9 -2 1177.75 392.788 8 9 9 -2 1937.84 553.292 3 9 9 2 1243.30 436.514 3 -9 -9 2 1124.08 484.783 2 -9 -9 -2 1228.39 517.647 2 -9 9 3 1175.73 475.532 4 9 -9 -3 1021.52 375.375 8 -9 -9 3 1792.53 502.527 2 9 9 -3 816.761 355.188 3 -9 -9 -3 1432.61 514.796 2 9 9 3 982.154 401.898 3 -9 9 4 272.776 375.603 4 9 -9 -4 81.1619 192.910 8 9 9 -4 318.174 251.964 3 -9 -9 4 18.7326 275.065 2 -9 -9 -4 116.543 221.034 2 9 9 4-28.8672 218.185 3 -9 9 5 17723.2 1804.23 4 9 9 -5 17961.0 1541.95 3 9 9 5 16407.1 1431.44 3 9 -9 -5 16041.3 1499.93 8 -9 -9 -5 16310.2 1570.01 2 -9 -9 5 17473.1 1649.87 2 9 9 -6 517.937 282.921 3 9 9 6 715.300 317.421 3 -9 9 6 621.902 458.660 4 9 -9 -6 667.182 377.349 8 9 -9 -6 562.757 350.771 1 9 -9 6 522.992 216.601 1 -9 -9 6 626.876 355.641 2 -9 -9 -6 601.960 378.380 2 -9 9 7 3663.37 972.326 4 9 9 -7 3276.61 894.692 9 9 -9 -7 3840.46 882.397 8 9 9 8 1416.29 542.546 4 -9 -10 0-120.779 269.077 2 9 10 0 40.6718 257.452 3 -9 10 0-37.7266 160.724 4 -9 10 0 19.9605 159.846 7 -9 -10 0-4.65737 101.359 7 -9 -10 0-106.821 190.256 6 -9 10 1 4171.92 717.604 4 -9 -10 1 4625.35 861.858 2 -9 -10 -1 6263.28 991.660 2 9 10 -1 3670.98 755.969 3 9 10 1 6005.77 963.576 3 9 -10 -1 3949.73 684.475 8 -9 -10 1 5047.68 557.920 7 -9 -10 1 4761.07 718.636 6 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2 13164.2 1439.26 7 -17 4 -2 12129.3 1436.47 7 17 4 -3 3342.13 915.728 3 17 4 3 2830.34 846.381 3 17 -4 -3 2688.43 610.065 8 17 4 -4 2063.30 762.771 3 17 4 4 1774.14 668.054 3 17 -4 -4 2631.48 631.313 8 17 4 -5 321.370 442.480 3 17 4 5 587.049 434.592 3 17 -4 -5 135.464 308.956 3 17 -4 5-217.894 374.263 3 17 -4 -5 47.0531 192.669 8 17 4 -6 454.162 564.682 3 17 -4 -6 268.925 390.498 3 17 -4 -6-766.929 417.737 8 17 5 0-118.599 400.386 3 -17 5 0 400.940 311.243 7 -17 -5 0 161.634 193.858 7 17 5 -1 3340.61 965.054 3 17 5 1 5430.08 1178.17 3 -17 5 1 4936.92 918.901 7 -17 -5 1 3844.63 773.441 7 -17 5 -1 3370.60 756.032 7 -17 -5 -1 3896.73 795.367 7 17 5 -2-18.0008 290.074 3 17 5 2 164.025 367.614 3 -17 5 -2-137.061 328.251 7 -17 5 2 71.3232 205.753 7 -17 -5 2 56.1862 278.571 7 17 5 -3 2133.73 746.903 3 17 5 3 2947.60 901.608 3 17 -5 -3 3594.25 719.447 8 17 5 -4 280.764 414.896 3 17 5 4-71.0233 436.998 3 17 -5 -4 22.7460 257.490 8 17 5 5 900.945 488.782 3 17 -5 -5 796.198 350.127 8 17 5 -6 82.0289 404.331 3 17 -5 -6 581.830 363.708 3 17 6 0 581.249 504.178 3 -17 6 0-312.841 369.403 7 -17 -6 0-123.995 255.378 7 17 6 -1 1963.95 796.158 3 17 6 1 4321.27 1113.04 3 -17 6 1 3385.01 783.812 7 -17 -6 1 2687.88 639.840 7 -17 6 -1 3788.69 829.085 7 -17 -6 -1 2917.86 681.485 7 17 6 -2 10138.8 1635.94 3 17 6 2 11313.0 1692.76 3 -17 -6 2 10802.6 1304.93 7 -17 -6 -2 12008.9 1283.29 6 -17 6 -2 11265.3 1393.54 7 -17 6 2 10511.1 1341.14 7 17 6 -3 60.4585 325.276 3 17 6 3 897.587 587.752 3 17 -6 -3 594.738 332.603 8 -17 -6 -3 559.958 345.120 6 17 6 -4 4783.59 1107.06 3 17 6 4 3874.46 980.213 3 17 -6 -4 4013.72 815.950 8 17 6 -5 884.183 541.892 3 17 6 5 834.717 470.888 3 17 -6 -5 759.950 390.869 8 17 6 -6 444.826 415.912 3 17 7 0-567.926 469.105 3 -17 7 0 503.961 373.715 7 -17 -7 0 499.310 356.960 7 17 7 -1 2460.29 805.936 3 17 7 1 1806.77 714.652 3 -17 7 1 2718.82 711.351 7 -17 -7 1 3002.47 690.686 7 -17 7 -1 2870.90 714.880 7 -17 -7 -1 3381.63 732.649 7 17 7 -2 545.946 456.641 3 17 7 2 248.500 264.542 3 -17 7 -2 244.212 265.908 7 -17 -7 -2 561.897 363.297 6 17 7 -3 3321.32 894.557 3 17 7 3 3080.30 896.112 3 17 -7 -3 3215.14 696.620 8 -17 -7 -3 3986.71 734.563 6 17 7 -4-342.558 493.934 3 17 7 4 526.151 317.490 3 17 -7 -4 534.867 387.615 8 17 7 -5 473.644 420.294 3 17 7 5 768.028 477.628 3 17 8 0 40.9971 269.427 3 -17 8 0 15.5774 312.810 7 -17 -8 0 299.956 319.928 7 17 8 -1 292.525 403.111 3 17 8 1 883.584 605.061 3 -17 8 1 480.645 393.069 7 -17 -8 1 294.654 243.961 7 -17 8 -1 656.329 209.981 7 -17 -8 -1 488.073 329.181 7 17 8 -2 7518.07 1422.45 3 17 8 2 8032.53 1448.26 3 -17 8 -2 10140.5 1329.00 7 -17 -8 -2 9880.97 1235.72 6 17 8 -3 2441.53 845.749 3 17 8 3 1805.66 736.360 3 17 -8 -3 1908.78 540.773 8 -17 -8 -3 582.057 295.300 6 17 8 -4 5150.63 1120.17 3 17 8 4 4505.55 1062.74 3 17 -8 -4 3783.89 791.490 8 -17 -8 -4 3976.16 798.741 6 17 8 5-707.098 464.989 3 17 9 0-74.0135 268.335 3 -17 9 0-100.486 244.821 7 -17 -9 0 298.123 309.679 7 17 9 -1 1383.75 685.488 3 17 9 1 2886.23 932.076 3 -17 9 1 1533.84 558.269 7 -17 -9 1 1492.53 483.610 7 -17 9 -1 3179.71 812.022 7 -17 -9 -1 2116.79 590.931 7 17 9 -2 497.545 495.493 3 17 9 2-668.648 498.751 3 -17 9 -2 64.6304 316.406 7 -17 -9 -2 462.026 307.061 7 -17 -9 -2 1107.22 460.820 6 17 9 -3 4024.82 1056.57 3 17 9 3 3901.08 1055.68 3 17 -9 -3 4934.41 915.938 8 -17 9 -3 3591.00 845.823 7 -17 -9 -3 2996.96 700.937 6 17 9 4-645.444 493.081 3 -17 -9 -4 287.575 239.812 6 17 10 0 212.633 386.900 3 -17 10 0 246.134 254.818 7 -17 -10 0 581.975 334.600 7 17 10 -1 1717.39 743.212 3 17 10 1 884.786 537.716 3 -17 -10 1 1241.28 452.467 7 -17 10 -1 2198.23 655.122 7 -17 -10 -1 1850.97 548.471 7 -17 -10 -1 919.327 424.148 6 -17 10 1 550.034 439.818 7 17 10 2 7082.12 1411.51 3 -17 10 -2 7431.39 1147.70 7 -17 -10 -2 7419.82 1072.93 7 -17 -10 -2 8902.41 1231.48 6 -17 10 -3 296.998 312.330 7 -17 -10 -3-167.905 311.331 6 -17 -10 -4 550.410 313.335 6 -17 11 0 178.542 338.266 7 -17 -11 0 102.810 204.211 7 -17 11 -1 1960.82 606.400 7 -17 -11 -1 1840.51 518.445 7 -17 -11 -1 1853.45 610.971 6 -17 11 1 2237.05 681.517 7 -17 11 -2-55.5645 321.357 7 -17 -11 -2-185.736 360.855 7 -17 -11 -2 184.016 326.428 6 -17 -11 -3 2046.07 610.977 6 -17 12 0-17.0180 259.063 7 -17 12 -1 8.00452 202.756 7 18 0 0 4225.89 1083.71 3 -18 0 0 4787.31 902.720 7 18 0 -1 1124.83 558.400 3 18 0 1 571.526 388.904 3 -18 0 1 1007.28 500.161 7 -18 0 -1 1217.65 514.333 7 18 0 -2 3707.06 965.828 3 18 0 2 4155.14 1073.30 3 -18 0 2 3655.66 821.256 7 18 0 -3 641.142 445.874 3 18 0 3 552.135 331.057 3 18 0 -4 31203.8 2725.56 3 18 0 4 29559.5 2625.47 3 18 0 -5 96.0747 392.071 3 18 0 5 2535.95 831.642 3 18 1 0 3238.93 958.901 3 18 -1 0 3413.38 979.512 3 -18 1 0 2797.23 699.729 7 -18 -1 0 3404.29 768.794 7 18 1 -1 1265.18 659.787 3 18 1 1 157.141 360.084 3 18 -1 -1-255.458 418.732 3 18 -1 1 158.768 293.340 3 -18 1 1 780.000 429.582 7 -18 -1 1 749.416 431.991 7 -18 1 -1 834.294 434.384 7 -18 -1 -1 610.554 349.066 7 18 1 -2 3387.35 962.139 3 18 1 2 3488.53 977.823 3 18 -1 -2 4960.64 1143.77 3 18 -1 2 2357.02 831.781 3 -18 1 -2 2912.13 732.703 7 -18 1 2 3592.37 822.983 7 -18 -1 2 3123.95 763.594 7 18 1 -3 3497.05 960.898 3 18 1 3 3628.22 966.629 3 18 -1 -3 4950.54 1145.13 3 18 -1 3 4291.93 1033.83 3 18 1 -4 19.9441 353.656 3 18 1 4 713.100 486.250 3 18 -1 -4 1015.86 609.849 3 18 1 -5 4004.11 986.719 3 18 1 5 2802.46 822.534 3 18 -1 -5 4482.42 1036.78 3 18 -1 5 2961.12 834.368 3 18 2 0 9534.10 1581.25 3 -18 2 0 13519.6 1522.96 7 -18 -2 0 10615.2 1343.96 7 18 2 -1 87.6309 348.220 3 18 2 1 160.110 421.656 3 18 -2 -1 819.752 490.699 3 18 -2 1 223.668 363.883 3 -18 2 1 115.419 292.505 7 -18 -2 1-258.045 330.660 7 -18 2 -1 760.764 426.484 7 -18 -2 -1-49.8398 242.269 7 18 2 -2 266.076 410.405 3 18 2 2 139.130 403.480 3 18 -2 -2-102.442 419.986 3 18 -2 2 99.4071 395.733 3 -18 2 -2 996.589 421.916 7 -18 2 2 1091.75 535.969 7 -18 -2 2 1557.86 538.118 7 18 2 -3 108.862 345.160 3 18 2 3-94.3408 302.043 3 18 -2 -3-53.1137 435.252 3 18 -2 3-378.209 497.062 3 18 -2 -3 1010.11 395.360 8 18 2 -4-0.95165 420.855 3 18 2 4 654.280 413.224 3 18 -2 -4 67.9145 447.974 3 18 -2 4 417.137 489.058 3 18 -2 -4 429.064 277.628 8 18 2 -5 1021.36 563.146 3 18 2 5 1185.45 577.297 3 18 -2 -5 720.814 337.975 3 18 -2 5 1151.83 592.378 3 18 3 0 11220.7 1735.82 3 -18 3 0 11006.9 1390.33 7 -18 -3 0 12980.3 1481.09 7 18 3 -1 32359.0 2932.23 3 18 3 1 33095.2 2960.22 3 -18 3 1 36969.6 2526.67 7 -18 -3 1 37447.1 2479.65 7 -18 3 -1 36615.2 2514.27 7 -18 -3 -1 35896.1 2427.29 7 18 3 -2 4777.27 1174.50 3 18 3 2 4058.64 1041.20 3 -18 3 -2 5859.79 1029.77 7 -18 3 2 4581.48 952.421 7 -18 -3 2 5275.27 968.730 7 18 3 -3 5723.66 1190.84 3 18 3 3 4103.28 1038.81 3 18 -3 -3 3452.80 964.431 3 18 -3 -3 4720.17 796.395 8 18 3 -4 2117.71 765.116 3 18 3 4 363.042 238.647 3 18 -3 -4 1843.23 671.155 3 18 -3 4 1423.57 665.637 3 18 -3 -4 1891.46 552.274 8 18 3 -5 1008.63 509.536 3 18 3 5 572.094 339.392 3 18 -3 -5 1123.18 662.423 3 18 -3 5 1227.47 585.858 3 18 -3 -5 1624.61 531.022 8 18 4 0 16948.0 2158.14 3 -18 4 0 19737.7 1838.31 7 -18 -4 0 18050.8 1716.85 7 18 4 -1-243.464 559.286 3 18 4 1 94.7985 410.402 3 -18 4 1 1066.44 456.884 7 -18 -4 1 325.235 332.596 7 -18 4 -1 361.957 324.171 7 -18 -4 -1 175.638 303.159 7 18 4 -2 15130.9 1999.47 3 18 4 2 16157.0 2046.12 3 -18 4 2 15663.0 1688.67 7 -18 -4 2 16814.4 1687.45 7 -18 4 -2 17201.5 1769.87 7 18 4 -3 361.814 327.547 3 18 4 3 547.142 511.463 3 18 -4 -3 558.951 350.702 8 18 4 4 20.9735 227.109 3 18 -4 -4 574.148 364.194 8 18 4 5 824.468 414.196 3 18 -4 5 1317.96 595.136 3 18 -4 -5 400.633 311.887 8 18 5 0 5178.03 1217.06 3 -18 5 0 5521.54 1020.42 7 -18 -5 0 6180.01 1017.38 7 18 5 -1 22842.2 2506.91 3 18 5 1 17561.2 2195.75 3 -18 5 1 20268.0 1955.19 7 -18 -5 1 21815.8 1888.74 7 -18 5 -1 21142.9 1940.84 7 -18 -5 -1 20741.0 1841.52 7 18 5 -2 4947.38 1185.51 3 18 5 2 5801.77 1247.56 3 -18 5 -2 4308.58 890.491 7 -18 -5 2 6197.56 1051.23 7 -18 5 2 6489.87 1120.26 7 18 5 -3 3224.38 930.578 3 18 5 3 2790.39 872.118 3 18 -5 -3 3444.58 752.814 8 18 5 -4 1184.87 452.472 3 18 5 4 1463.87 687.682 3 18 -5 -4 1238.07 468.159 8 18 -5 -5 1252.17 487.181 8 18 6 0 6593.17 1401.09 3 -18 6 0 7187.05 1142.33 7 -18 -6 0 5926.45 986.517 7 18 6 -1 471.217 526.016 3 18 6 1 178.279 424.856 3 -18 6 1-60.7854 333.766 7 -18 -6 1 154.307 285.844 7 -18 6 -1 652.191 420.854 7 -18 -6 -1-51.4142 256.558 7 18 6 -2 1493.39 741.640 3 18 6 2 1875.42 796.708 3 -18 6 -2 1717.60 619.977 7 -18 -6 -2 1999.41 609.170 7 -18 6 2 1248.94 485.680 7 18 6 -3 360.846 351.065 3 18 6 3 723.361 531.294 3 18 -6 -3 886.234 421.963 8 18 6 4 1936.96 697.370 3 18 -6 -4 2117.03 597.677 8 18 7 0 2291.63 858.252 3 -18 7 0 1128.41 482.907 7 -18 -7 0 2554.87 690.933 7 18 7 -1-359.913 515.937 3 -18 7 1-6.65501 235.596 7 -18 -7 1-82.0609 284.447 7 -18 7 -1 193.311 223.552 7 -18 -7 -1 179.593 244.969 7 18 7 -2 1310.59 701.931 3 18 7 2 862.185 512.568 3 -18 7 -2 1688.30 601.990 7 -18 -7 -2 2108.50 590.509 7 18 -7 -3 6335.17 1027.59 8 18 -7 -4 292.501 333.973 8 -18 8 0 3913.42 880.262 7 -18 -8 0 6231.26 1014.01 7 -18 8 1 486.100 373.009 7 -18 -8 1-7.16043 319.326 7 -18 8 -1-174.942 275.600 7 -18 -8 -1 805.477 420.223 7 -18 -8 -2 4720.31 900.912 7 -18 -8 -2 5648.72 977.381 6 18 -8 -3 1596.37 579.043 8 -18 -8 -3 980.946 427.127 6 -18 9 0 5074.72 986.447 7 -18 -9 0 4931.62 892.422 7 -18 -9 1 2068.39 587.427 7 -18 -9 -1 1482.00 546.507 7 -18 -9 -2 3042.09 701.239 7 -18 -9 -2 2616.55 683.838 6 -18 -9 -3 1992.29 622.752 6 -18 -10 0 13502.7 1446.67 7 -18 -10 -1 284.867 341.222 7 -18 -10 1 330.305 303.615 7 -18 -10 -2-160.870 238.962 7 -18 -10 -2 229.697 323.182 6 -18 -10 -3 441.471 331.658 6 19 0 0-139.766 390.316 3 -19 0 0-265.540 249.898 7 19 0 -1 1320.54 666.634 3 19 0 1 3331.49 1068.71 3 -19 0 1 2501.87 681.480 7 -19 0 -1 2801.79 772.357 7 19 0 -2 607.508 533.118 3 19 0 2 1683.14 768.868 3 -19 0 -2 1876.09 592.158 7 -19 0 2 1010.62 509.031 7 19 0 3 400.413 396.134 3 19 1 0 72.1674 332.768 3 19 -1 0 134.491 376.743 3 -19 1 0 247.845 355.516 7 -19 -1 0 171.270 213.617 7 19 1 -1 429.139 426.732 3 19 1 1-135.078 452.238 3 19 -1 -1-426.861 626.266 3 19 -1 1 348.556 437.864 3 -19 1 1-193.458 340.854 7 -19 -1 1 425.200 415.224 7 -19 1 -1 269.423 303.434 7 -19 -1 -1 265.033 295.104 7 19 1 -2-360.493 530.264 3 19 1 2 376.973 417.617 3 19 -1 -2-397.349 521.681 3 19 -1 2 8.75536 360.938 3 -19 -1 -2 123.620 240.644 7 -19 1 2 296.525 322.471 7 -19 -1 2-317.760 233.412 7 19 1 3-1115.59 607.383 3 19 -1 3-54.9260 281.757 3 19 2 0-186.135 520.804 3 19 -2 0 715.656 542.969 3 -19 2 0 767.605 489.521 7 -19 -2 0-213.302 274.857 7 19 2 -1 93.3257 387.086 3 19 2 1-468.000 481.784 3 19 -2 -1 511.400 464.571 3 19 -2 1 38.3375 404.946 3 -19 2 1 673.575 429.025 7 -19 -2 1 852.333 482.646 7 -19 2 -1 867.486 424.258 7 -19 -2 -1-221.105 269.471 7 19 2 -2 1481.43 696.758 3 19 2 2 1286.71 688.217 3 19 -2 -2 972.843 542.155 3 19 -2 2 93.7348 425.721 3 -19 -2 -2 1169.20 479.014 7 -19 -2 2 1644.25 603.997 7 19 3 0 155.915 374.997 3 -19 3 0 280.261 312.290 7 -19 -3 0 252.324 254.618 7 19 3 -1 1851.83 835.256 3 19 3 1 1657.66 738.731 3 -19 3 1 550.605 390.583 7 -19 -3 1 1241.84 554.564 7 -19 3 -1 1233.13 529.653 7 -19 -3 -1 770.471 373.676 7 19 3 2-576.948 493.303 3 19 -3 2 325.295 459.397 3 -19 -3 -2 341.294 347.837 7 -19 -3 2 204.598 229.418 7 19 4 0 333.139 489.577 3 -19 4 0 257.347 381.124 7 -19 -4 0-95.1759 286.372 7 -19 -4 1 1303.07 522.866 7 -19 -4 -1 983.852 452.722 7 -19 -4 -2 1364.28 533.706 7 -19 -4 2 2829.04 781.827 7 19 -4 -4 370.488 295.068 8 -19 -5 0 321.563 292.152 7 -19 -5 1 933.306 416.805 7 -19 -5 -1 392.269 367.612 7 -19 -5 -2 180.224 240.149 7 19 -5 -4 575.308 366.206 8 -19 -6 0 208.518 316.364 7 -19 -6 1-12.0703 193.550 7 -19 -6 -1 380.584 332.131 7 -19 -6 -2 161.192 260.243 7 -19 -7 0-134.006 367.201 7 -19 -7 1 683.434 384.891 7 -19 -7 -1 580.240 367.380 7 -19 -7 -2 551.513 346.011 7 -19 -8 0-192.230 236.900 7 -19 -8 1 731.095 464.801 7 -19 -8 -1 1769.75 584.205 7 -19 -8 -2 1934.34 640.034 7 -19 -9 0 280.348 337.885 7 -19 -9 -1 200.739 244.130 7 -19 -9 1 92.5224 325.040 7 -19 -10 0-13.3797 209.790 7 -19 -10 -1 556.879 294.606 7 0 0 0 0.00 0.00 0 TITL I in Pnma REM Pnma (#62, found as Pbnm in bca setting) CELL 0.71073 15.431682 17.294546 7.987326 90.0000 90.0000 90.0000 ZERR 4.00 0.000282 0.000303 0.000153 0.0000 0.0000 0.0000 LATT 1 SYMM -x+1/2,-y, z+1/2 SYMM -x, y+1/2,-z SYMM x+1/2,-y+1/2,-z+1/2 SFAC C H N O Cd I UNIT 80.00 80.00 16.00 24.00 4.00 12.00 REM CrysAlisPro recorded range (K): Min=199.9; max=200.0; aver:199.9 TEMP -73 TREF HKLF 4 END ; _shelx_hkl_checksum 35881 _shelx_res_file ; TITL I in Pnma #62 I.res created by SHELXL-2018/3 at 10:23:52 on 15-Jan-2023 REM reset to Pnma #62 CELL 0.71073 15.431682 17.294546 7.987326 90 90 90 ZERR 4 0.000282 0.000303 0.000153 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,0.5-Z SYMM -X,0.5+Y,-Z SFAC C H Cd I N Ni UNIT 40 96 4 16 16 4 EQIV $1 1-X,1-Y,1-Z EQIV $2 0.5+X,+Y,1.5-Z EQIV $3 +X,+Y,-1+Z L.S. 17 PLAN 7 SIZE 0.03 0.05 0.1 TEMP -73 CONF HTAB N2 I1 HTAB N2 I3_$2 HTAB N1 I1 HTAB N1 I2 HTAB C2 I1_$2 HTAB C1 I1_$3 HTAB C3 I1_$1 BIND I1 Ni1 htab MORE -1 BOND $H fmap 2 acta SHEL 999 0.75 REM REM REM WGHT 0.023700 2.537500 FVAR 1.09913 I1 4 0.387621 0.619521 0.751072 11.00000 0.02646 0.02180 = 0.02917 0.00314 0.00288 0.00438 I3 4 0.131652 0.750000 0.684585 10.50000 0.02215 0.03517 = 0.03999 0.00000 0.00396 0.00000 I2 4 0.342605 0.750000 0.274688 10.50000 0.02898 0.02744 = 0.02851 0.00000 -0.00008 0.00000 CD1 3 0.307338 0.750000 0.618866 10.50000 0.02274 0.01977 = 0.03149 0.00000 0.00133 0.00000 NI1 6 0.500000 0.500000 0.500000 10.50000 0.01713 0.01644 = 0.01788 0.00129 -0.00145 -0.00197 N2 5 0.601027 0.561063 0.559938 11.00000 0.01754 0.02098 = 0.02875 -0.00116 0.00244 -0.00054 AFIX 3 H2 2 0.577167 0.604133 0.607128 11.00000 -1.20000 AFIX 0 N1 5 0.469317 0.566367 0.313295 11.00000 0.02601 0.01947 = 0.02017 -0.00076 -0.00014 0.00349 AFIX 3 H1 2 0.448687 0.609197 0.366795 11.00000 -1.20000 AFIX 0 C2 1 0.655446 0.515178 0.675035 11.00000 0.02524 0.03954 = 0.03265 -0.00304 -0.01005 -0.00264 AFIX 23 H2A 2 0.694792 0.549462 0.738857 11.00000 -1.20000 H2B 2 0.690905 0.477600 0.611403 11.00000 -1.20000 AFIX 0 C1 1 0.405026 0.526453 0.208035 11.00000 0.03202 0.03945 = 0.02895 0.00277 -0.00953 0.00317 AFIX 23 H1A 2 0.434068 0.489215 0.132448 11.00000 -1.20000 H1B 2 0.372638 0.564247 0.139112 11.00000 -1.20000 AFIX 0 C5 1 0.655023 0.596494 0.426913 11.00000 0.02322 0.02934 = 0.04233 -0.00018 0.00113 -0.01065 AFIX 23 H5A 2 0.682907 0.555079 0.360435 11.00000 -1.20000 H5B 2 0.701410 0.627786 0.479260 11.00000 -1.20000 AFIX 0 C4 1 0.602102 0.647316 0.311879 11.00000 0.04338 0.02161 = 0.04476 0.00447 0.01226 -0.00642 AFIX 23 H4A 2 0.641638 0.675793 0.236207 11.00000 -1.20000 H4B 2 0.570150 0.685815 0.379726 11.00000 -1.20000 AFIX 0 C3 1 0.537696 0.601172 0.207234 11.00000 0.03243 0.02638 = 0.02950 0.00714 0.00781 -0.00070 AFIX 23 H3A 2 0.510613 0.635643 0.123246 11.00000 -1.20000 H3B 2 0.568819 0.559713 0.146499 11.00000 -1.20000 AFIX 0 HKLF 4 REM I in Pnma #62 REM wR2 = 0.0636, GooF = S = 1.062, Restrained GooF = 1.062 for all data REM R1 = 0.0314 for 2204 Fo > 4sig(Fo) and 0.0429 for all 2644 data REM 97 parameters refined using 0 restraints END WGHT 0.0237 2.5375 REM Instructions for potential hydrogen bonds HTAB N2 I1 HTAB N2 I3_$2 HTAB N1 I1 HTAB N1 I2 HTAB C2 I1_$2 HTAB C1 I1_$3 HTAB C3 I1_$1 REM Highest difference peak 2.574, deepest hole -1.233, 1-sigma level 0.178 Q1 1 0.1364 0.7500 0.8021 10.50000 0.05 2.57 Q2 1 0.3137 0.7500 0.8656 10.50000 0.05 2.00 Q3 1 0.3424 0.7500 0.1699 10.50000 0.05 1.51 Q4 1 0.5014 0.4992 0.0223 11.00000 0.05 0.92 Q5 1 0.3899 0.6212 0.6419 11.00000 0.05 0.87 Q6 1 0.1342 0.7500 0.5471 10.50000 0.05 0.82 Q7 1 0.3405 0.7500 0.3990 10.50000 0.05 0.71 ; _shelx_res_checksum 61322 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I I1 0.38762(2) 0.61952(2) 0.75107(4) 0.02581(10) Uani d 1 . . I I3 0.13165(3) 0.750000 0.68459(7) 0.03244(13) Uani d 1 . . I I2 0.34261(3) 0.750000 0.27469(6) 0.02831(12) Uani d 1 . . Cd Cd1 0.30734(3) 0.750000 0.61887(7) 0.02466(13) Uani d 1 . . Ni Ni1 0.500000 0.500000 0.500000 0.01715(18) Uani d 1 . . N N2 0.6010(2) 0.5611(2) 0.5599(5) 0.0224(8) Uani d 1 . . H H2 0.577167 0.604133 0.607128 0.027 Uiso d 1 . . N N1 0.4693(2) 0.5664(2) 0.3133(5) 0.0219(8) Uani d 1 . . H H1 0.448687 0.609197 0.366795 0.026 Uiso d 1 . . C C2 0.6554(3) 0.5152(3) 0.6750(7) 0.0325(12) Uani d 1 . . H H2A 0.694792 0.549462 0.738857 0.039 Uiso calc 1 . . H H2B 0.690905 0.477600 0.611403 0.039 Uiso calc 1 . . C C1 0.4050(3) 0.5265(3) 0.2080(7) 0.0335(12) Uani d 1 . . H H1A 0.434068 0.489215 0.132448 0.040 Uiso calc 1 . . H H1B 0.372638 0.564247 0.139112 0.040 Uiso calc 1 . . C C5 0.6550(3) 0.5965(3) 0.4269(7) 0.0316(12) Uani d 1 . . H H5A 0.682907 0.555079 0.360435 0.038 Uiso calc 1 . . H H5B 0.701410 0.627786 0.479260 0.038 Uiso calc 1 . . C C4 0.6021(4) 0.6473(3) 0.3119(7) 0.0366(13) Uani d 1 . . H H4A 0.641638 0.675793 0.236207 0.044 Uiso calc 1 . . H H4B 0.570150 0.685815 0.379726 0.044 Uiso calc 1 . . C C3 0.5377(3) 0.6012(3) 0.2072(6) 0.0294(11) Uani d 1 . . H H3A 0.510613 0.635643 0.123246 0.035 Uiso calc 1 . . H H3B 0.568819 0.559713 0.146499 0.035 Uiso calc 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 I1 0.02646(18) 0.02180(17) 0.0292(2) 0.00438(12) 0.00288(13) 0.00314(13) I3 0.0221(2) 0.0352(3) 0.0400(3) 0.000 0.0040(2) 0.000 I2 0.0290(3) 0.0274(2) 0.0285(3) 0.000 -0.0001(2) 0.000 Cd1 0.0227(3) 0.0198(2) 0.0315(3) 0.000 0.0013(2) 0.000 Ni1 0.0171(4) 0.0164(4) 0.0179(4) -0.0020(3) -0.0014(3) 0.0013(3) N2 0.018(2) 0.021(2) 0.029(2) -0.0005(15) 0.0024(17) -0.0012(17) N1 0.026(2) 0.0195(19) 0.020(2) 0.0035(16) -0.0001(17) -0.0008(16) C2 0.025(3) 0.040(3) 0.033(3) -0.003(2) -0.010(2) -0.003(2) C1 0.032(3) 0.039(3) 0.029(3) 0.003(2) -0.010(2) 0.003(2) C5 0.023(3) 0.029(3) 0.042(3) -0.011(2) 0.001(2) 0.000(2) C4 0.043(3) 0.022(3) 0.045(3) -0.006(2) 0.012(3) 0.004(2) C3 0.032(3) 0.026(3) 0.030(3) -0.001(2) 0.008(2) 0.007(2) 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' Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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' Ni Ni 0.3393 1.1124 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Cd1 I1 Ni1 . . 120.129(15) ? I1 Cd1 I1 8_575 . 108.39(2) ? I1 Cd1 I2 8_575 . 106.608(15) ? I1 Cd1 I2 . . 106.608(15) ? I3 Cd1 I1 . . 111.407(15) ? I3 Cd1 I1 . 8_575 111.407(15) ? I3 Cd1 I2 . . 112.16(2) ? N2 Ni1 I1 . . 86.14(11) ? N2 Ni1 I1 5_666 . 93.86(11) ? N2 Ni1 N2 5_666 . 180.0 ? N1 Ni1 I1 5_666 . 91.78(11) ? N1 Ni1 I1 . . 88.22(11) ? N1 Ni1 N2 . 5_666 86.35(16) ? N1 Ni1 N2 5_666 5_666 93.65(16) ? N1 Ni1 N2 5_666 . 86.35(16) ? N1 Ni1 N2 . . 93.65(16) ? N1 Ni1 N1 5_666 . 180.0 ? Ni1 N2 H2 . . 102.8 ? C2 N2 Ni1 . . 108.5(3) ? C2 N2 H2 . . 114.3 ? C2 N2 C5 . . 110.4(4) ? C5 N2 Ni1 . . 119.9(3) ? C5 N2 H2 . . 100.7 ? Ni1 N1 H1 . . 101.9 ? C1 N1 Ni1 . . 109.0(3) ? C1 N1 H1 . . 114.4 ? C1 N1 C3 . . 110.1(4) ? C3 N1 Ni1 . . 120.4(3) ? C3 N1 H1 . . 100.7 ? N2 C2 H2A . . 110.3 ? N2 C2 H2B . . 110.3 ? N2 C2 C1 . 5_666 106.9(4) ? H2A C2 H2B . . 108.6 ? C1 C2 H2A 5_666 . 110.3 ? C1 C2 H2B 5_666 . 110.3 ? N1 C1 C2 . 5_666 106.7(4) ? N1 C1 H1A . . 110.4 ? N1 C1 H1B . . 110.4 ? C2 C1 H1A 5_666 . 110.4 ? C2 C1 H1B 5_666 . 110.4 ? H1A C1 H1B . . 108.6 ? N2 C5 H5A . . 109.2 ? N2 C5 H5B . . 109.2 ? N2 C5 C4 . . 111.9(4) ? H5A C5 H5B . . 107.9 ? C4 C5 H5A . . 109.2 ? C4 C5 H5B . . 109.2 ? C5 C4 H4A . . 109.1 ? C5 C4 H4B . . 109.1 ? C5 C4 C3 . . 112.4(4) ? H4A C4 H4B . . 107.9 ? C3 C4 H4A . . 109.1 ? C3 C4 H4B . . 109.1 ? N1 C3 C4 . . 111.3(4) ? N1 C3 H3A . . 109.4 ? N1 C3 H3B . . 109.4 ? C4 C3 H3A . . 109.4 ? C4 C3 H3B . . 109.4 ? H3A C3 H3B . . 108.0 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I1 Cd1 . 2.7825(4) ? I1 Ni1 . 3.3618(3) ? I3 Cd1 . 2.7615(7) ? I2 Cd1 . 2.8024(7) ? Ni1 N2 . 1.943(4) ? Ni1 N2 5_666 1.943(4) ? Ni1 N1 5_666 1.940(4) ? Ni1 N1 . 1.940(4) ? N2 H2 . 0.9124 ? N2 C2 . 1.477(6) ? N2 C5 . 1.483(6) ? N1 H1 . 0.9125 ? N1 C1 . 1.472(6) ? N1 C3 . 1.481(6) ? C2 H2A . 0.9900 ? C2 H2B . 0.9900 ? C2 C1 5_666 1.504(7) ? C1 H1A . 0.9900 ? C1 H1B . 0.9900 ? C5 H5A . 0.9900 ? C5 H5B . 0.9900 ? C5 C4 . 1.511(7) ? C4 H4A . 0.9900 ? C4 H4B . 0.9900 ? C4 C3 . 1.524(7) ? C3 H3A . 0.9900 ? C3 H3B . 0.9900 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag . . . . . . . . . N1 H1 I1 . 0.91 3.22 3.829(4) 127 yes N2 H2 I1 . 0.91 3.15 3.768(4) 126 yes N1 H1 I2 . 0.91 3.03 3.742(4) 137 yes N2 H2 I3 6_657 0.91 3.14 3.881(4) 140 yes 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Ni1 N2 C2 C1 . . . 5_666 -39.7(5) ? Ni1 N2 C5 C4 . . . . 55.7(5) ? Ni1 N1 C1 C2 . . . 5_666 39.1(5) ? Ni1 N1 C3 C4 . . . . -55.5(5) ? N2 C5 C4 C3 . . . . -67.2(6) ? C2 N2 C5 C4 . . . . -177.0(4) ? C1 N1 C3 C4 . . . . 176.4(4) ? C5 N2 C2 C1 . . . 5_666 -173.1(4) ? C5 C4 C3 N1 . . . . 66.9(5) ? C3 N1 C1 C2 . . . 5_666 173.2(4) ? _cod_database_fobs_code 2022842