#------------------------------------------------------------------------------ #$Date: 2024-12-14 03:52:53 +0100 (Sat, 14 Dec 2024) $ #$Revision: 296869 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023330.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_2023330 loop_ _publ_author_name 'Sirenko, Valerii Y.' 'Apostu, Mircea-Odin' 'Golenya, Irina A.' 'Naumova, Dina D.' 'Partsevska, Sofiia V.' _publ_section_title ; Crystal structure of catena-poly[bis(N,O-dimethylhydroxylammonium) [di-\m-bromido-dibromidostannate(II)]] ; _journal_coeditor_code WM5741 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_paper_doi 10.1107/S2056989024012027 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac '(C2 H8 N O)2 [Sn Br4]' _chemical_formula_moiety '2(C2 H8 N O +), Br4 Sn 2-' _chemical_formula_sum 'C4 H16 Br4 N2 O2 Sn' _chemical_formula_weight 562.52 _chemical_name_systematic ; catena-Poly[bis(N,O-dimethylhydroxylammonium) [di-\m-bromido-dibromidostannate(II)]] ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 96.150(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.4947(4) _cell_length_b 8.3064(5) _cell_length_c 21.6425(14) _cell_measurement_reflns_used 1867 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.2070 _cell_measurement_theta_min 3.4910 _cell_volume 1518.31(15) _computing_cell_refinement ; CrysAlisPro (Rigaku OD, 2023) ; _computing_data_collection ; CrysAlisPro (Rigaku OD, 2023) ; _computing_data_reduction ; CrysAlisPro (Rigaku OD, 2023) ; _computing_molecular_graphics ; Olex2 (Dolomanov et al., 2009) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT (Sheldrick, 2015a) ; _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1593 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.885 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type '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 0.0472 _diffrn_reflns_av_unetI/netI 0.0613 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 6678 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.238 _diffrn_reflns_theta_min 1.893 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 12.190 _exptl_absorpt_correction_T_max 0.438 _exptl_absorpt_correction_T_min 0.227 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; [CrysAlisPro (Rigaku OD, 2023) based on expressions derived by Clark & Reid, 1995] ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_density_diffrn 2.461 _exptl_crystal_description prism _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.202 _exptl_crystal_size_mid 0.109 _exptl_crystal_size_min 0.086 _refine_diff_density_max 0.810 _refine_diff_density_min -0.908 _refine_ls_extinction_coef 0.00064(10) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method ; SHELXL-2018/3 (Sheldrick 2015b) ; _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 64 _refine_ls_number_reflns 1832 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.058 _refine_ls_R_factor_all 0.0745 _refine_ls_R_factor_gt 0.0457 _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^)+(0.0255P)^2^+5.9957P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0788 _refine_ls_wR_factor_ref 0.0905 _reflns_number_gt 1320 _reflns_number_total 1832 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file wm5741.cif _cod_data_source_block I _cod_database_code 2023330 _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 0.192 _shelx_estimated_absorpt_t_max 0.420 _shelx_hkl_file ; 0 0 2 2501.14 47.94 0 0 -2 39.06 6.28 0 0 3 2.64 2.79 0 0 -3 9.10 3.65 0 0 4 875.98 39.37 0 0 4 994.32 26.86 0 0 -4 892.77 22.22 0 0 -4 842.73 39.24 0 0 5 11.68 4.56 0 0 5 12.86 7.37 0 0 -5 18.71 8.74 0 0 -5 15.32 4.32 0 0 -6 6570.54 73.10 0 0 -6 6651.46 130.37 0 0 6 6872.55 131.70 0 0 7 -4.35 7.47 0 0 -7 3.39 3.20 0 0 -7 -3.44 5.69 0 0 -8 9999.00 179.22 0 0 8 9592.94 175.68 0 0 -9 8.01 2.90 0 0 -9 6.68 10.13 0 0 9 8.67 8.91 0 0 -10 721.75 52.64 0 0 10 770.84 53.99 0 0 -10 646.30 23.28 0 0 11 14.96 11.11 0 0 -11 0.38 1.53 0 0 11 9.37 7.47 0 0 -12 407.80 19.46 0 0 12 382.57 35.72 0 0 12 465.87 44.61 0 0 13 11.37 8.92 0 0 -13 1.99 2.75 0 0 14 3486.32 127.29 0 0 -14 3282.30 56.86 0 0 14 3121.15 107.11 0 0 -14 3369.90 73.48 0 0 15 8.65 14.20 0 0 -15 4.09 4.57 0 0 -15 1.56 2.60 0 0 15 19.04 11.14 0 0 16 885.27 60.89 0 0 16 961.60 69.93 0 0 -16 962.68 30.46 0 0 -16 974.54 39.91 0 0 -17 1.76 2.21 0 0 17 0.29 7.12 0 0 -17 -2.43 3.33 0 0 -18 -0.46 2.59 0 0 18 3.21 10.42 0 0 18 -0.61 8.05 0 0 -18 -1.03 1.67 0 0 19 -7.24 12.27 0 0 19 7.18 8.02 0 0 20 357.25 42.27 0 0 20 328.52 45.08 0 0 21 2.53 11.18 0 0 21 27.22 14.81 0 0 -22 368.24 48.42 0 0 22 415.65 52.12 0 0 22 394.61 46.79 0 0 23 -5.32 7.57 0 0 23 1.96 7.35 0 0 -23 11.46 10.39 0 0 24 19.18 13.47 0 0 24 36.48 17.51 0 0 -24 32.76 16.21 0 0 25 21.45 13.62 0 0 -25 10.55 15.61 0 0 25 -0.43 9.79 0 0 -26 -8.31 12.76 0 0 26 25.72 14.74 0 0 26 15.73 13.47 0 0 -27 4.66 12.41 0 2 0 1156.49 28.85 0 -2 0 1133.45 32.89 0 2 -1 169.71 12.39 0 2 -1 169.84 12.93 0 -2 1 182.85 13.46 0 -2 2 73.63 8.65 0 2 -2 82.58 9.07 0 -2 2 76.98 6.23 0 2 2 73.29 5.86 0 2 -2 80.96 9.53 0 -2 2 81.55 9.02 0 2 -3 2439.85 53.92 0 -2 3 2440.61 53.20 0 -2 3 2476.69 43.71 0 -2 3 2440.57 52.46 0 2 3 2396.70 43.73 0 2 -3 2381.24 53.50 0 -2 3 2357.80 52.51 0 -2 4 1687.95 47.49 0 -2 4 1691.08 47.28 0 -2 4 1575.25 42.00 0 2 4 1551.53 41.64 0 2 -4 1646.67 46.81 0 -2 4 1627.90 46.87 0 2 -4 1745.99 48.69 0 2 -5 276.05 20.59 0 -2 5 287.12 21.04 0 2 -5 303.13 21.38 0 -2 5 280.36 20.97 0 -2 5 285.31 19.77 0 -2 5 292.58 21.62 0 2 6 413.06 26.53 0 -2 6 388.30 25.77 0 -2 6 423.59 28.06 0 2 -6 408.73 26.63 0 -2 6 413.99 26.91 0 2 -6 435.23 27.18 0 -2 6 402.69 26.88 0 -2 7 114.37 11.64 0 2 -7 125.56 16.03 0 2 -7 116.18 15.67 0 -2 7 115.24 15.54 0 2 7 135.41 16.78 0 -2 7 117.22 15.78 0 -2 7 123.27 15.85 0 -2 7 127.69 15.70 0 -2 7 138.42 17.56 0 -2 8 595.57 37.48 0 2 -8 615.07 37.02 0 -2 8 653.97 38.61 0 2 8 647.47 38.04 0 2 -8 606.14 36.67 0 -2 8 644.18 38.14 0 -2 8 628.11 36.76 0 -2 8 633.85 36.49 0 -2 8 656.77 28.58 0 -2 -8 698.57 40.82 0 -2 9 4.37 3.77 0 2 -9 3.75 8.08 0 2 -9 1.80 3.33 0 2 9 13.50 5.77 0 -2 9 3.08 4.29 0 -2 9 3.90 4.86 0 -2 -9 -3.18 3.42 0 2 -10 50.02 14.96 0 -2 10 44.54 11.70 0 -2 10 54.49 13.72 0 -2 10 25.78 9.91 0 2 10 43.59 11.47 0 -2 10 41.84 7.77 0 2 11 412.71 35.24 0 -2 11 405.93 33.82 0 -2 11 425.15 38.19 0 2 -11 424.75 37.86 0 -2 11 410.16 24.31 0 -2 11 328.40 28.91 0 2 12 100.11 19.30 0 -2 12 70.23 15.32 0 -2 -12 84.26 7.00 0 -2 12 95.36 16.19 0 -2 12 81.71 18.10 0 2 -12 83.32 17.61 0 -2 13 4.64 6.97 0 -2 13 6.55 5.30 0 -2 13 7.18 6.05 0 2 -13 17.99 10.38 0 2 13 8.91 5.01 0 -2 -13 7.37 2.13 0 2 -14 462.16 46.34 0 2 14 541.38 45.29 0 -2 14 530.23 41.37 0 -2 14 453.07 40.60 0 -2 14 467.31 47.99 0 -2 15 217.27 29.96 0 -2 15 221.76 35.06 0 -2 15 230.97 28.13 0 2 15 223.26 30.65 0 2 -15 212.30 33.41 0 -2 16 69.15 20.60 0 2 16 98.10 20.93 0 -2 16 104.55 20.97 0 -2 16 113.69 20.07 0 2 -16 79.08 21.90 0 -2 17 11.79 7.29 0 2 17 32.31 14.41 0 2 -17 7.74 10.10 0 -2 17 26.49 11.22 0 -2 17 8.07 9.34 0 2 -18 49.97 19.50 0 -2 18 51.63 16.49 0 -2 18 36.10 16.48 0 2 18 16.29 10.01 0 2 19 0.70 7.37 0 -2 19 6.16 8.30 0 -2 19 26.05 15.43 0 2 -19 34.49 21.31 0 2 20 38.35 14.63 0 2 -20 25.54 17.97 0 -2 20 22.45 12.72 0 -2 20 12.25 10.03 0 2 -21 85.42 23.99 0 -2 21 85.75 25.84 0 -2 21 85.60 21.46 0 2 21 98.08 24.77 0 -2 22 253.14 44.06 0 2 22 170.84 31.63 0 -2 22 173.12 30.03 0 2 -22 165.40 35.22 0 -2 23 57.78 22.31 0 -2 23 53.77 19.01 0 2 23 25.44 12.17 0 2 -23 42.07 19.37 0 -2 24 29.09 18.42 0 -2 24 -5.96 7.41 0 2 24 16.15 13.08 0 2 -24 24.31 18.71 0 2 25 6.55 9.99 0 2 -25 -4.00 14.98 0 -2 25 -4.42 8.52 0 -2 25 2.54 8.12 0 2 26 30.66 15.88 0 -2 26 -8.97 8.50 0 -2 26 9.82 15.29 0 2 -26 -0.05 11.38 0 -4 0 32.71 8.04 0 4 0 43.13 8.75 0 4 1 5381.49 86.20 0 -4 -1 5583.77 105.02 0 4 -1 5369.20 93.20 0 -4 1 5520.86 104.59 0 4 -2 224.88 20.25 0 -4 2 233.23 21.57 0 4 3 1008.17 20.68 0 4 -3 990.76 44.12 0 4 -3 918.35 44.49 0 -4 4 489.48 32.37 0 -4 4 522.02 31.85 0 -4 4 491.55 19.13 0 4 4 497.80 19.13 0 4 -4 456.59 32.14 0 4 5 1280.36 36.96 0 -4 5 1312.58 54.06 0 4 -5 1220.57 53.36 0 -4 5 1346.63 53.79 0 -4 5 1267.75 36.83 0 -4 6 102.65 16.35 0 4 -6 89.24 15.25 0 -4 6 99.67 11.91 0 4 6 114.97 12.88 0 -4 7 4088.02 101.98 0 -4 7 4044.60 81.15 0 4 7 4041.96 82.66 0 4 -7 4102.56 103.14 0 4 8 4.54 4.57 0 -4 8 10.68 8.42 0 -4 8 11.65 6.89 0 -4 8 6.60 3.58 0 4 -8 1.13 4.57 0 -4 9 1614.50 74.43 0 -4 9 1897.96 74.15 0 4 9 1614.80 61.80 0 4 -9 1715.14 71.65 0 -4 9 1704.13 62.27 0 -4 10 264.64 29.28 0 -4 10 357.31 28.55 0 4 -10 275.28 29.63 0 -4 10 326.46 34.84 0 4 10 287.38 27.28 0 -4 10 305.96 28.31 0 -4 11 228.72 30.04 0 -4 11 228.39 23.41 0 4 -11 235.59 28.60 0 4 11 213.97 25.17 0 -4 11 244.43 26.57 0 -4 11 241.10 28.98 0 -4 12 50.15 11.99 0 -4 12 45.47 11.56 0 4 -12 31.20 11.29 0 4 12 38.33 11.77 0 -4 12 39.93 13.67 0 -4 12 47.70 15.04 0 -4 13 816.91 44.46 0 4 -13 797.30 57.16 0 -4 13 761.90 55.69 0 4 13 773.64 51.79 0 -4 13 698.71 53.76 0 -4 13 736.35 49.26 0 -4 14 9.20 9.63 0 4 -14 11.12 10.23 0 4 14 3.30 8.19 0 -4 14 11.45 8.57 0 -4 14 -6.92 8.41 0 -4 14 7.98 6.04 0 -4 15 1045.47 62.80 0 -4 15 1098.10 69.89 0 4 15 1025.00 64.05 0 -4 15 1123.34 74.99 0 -4 15 1093.36 52.54 0 4 -15 1075.69 73.05 0 -4 16 10.83 8.93 0 -4 16 4.94 7.52 0 -4 16 -0.45 3.86 0 -4 16 4.50 8.08 0 4 -16 2.34 10.36 0 4 16 5.90 5.81 0 -4 17 188.77 30.77 0 -4 17 102.92 21.77 0 -4 17 134.91 29.91 0 4 -17 132.63 28.13 0 4 17 112.54 22.26 0 -4 18 20.17 10.68 0 -4 18 55.00 20.22 0 -4 18 75.57 23.31 0 4 -18 74.64 21.42 0 4 18 40.37 13.79 0 -4 19 24.93 12.25 0 -4 19 38.95 17.93 0 -4 19 24.86 12.99 0 4 -19 39.51 18.16 0 4 19 32.33 13.59 0 -4 20 13.02 11.88 0 -4 20 20.70 10.57 0 -4 20 5.57 12.69 0 4 -20 -9.35 10.53 0 4 20 21.03 13.29 0 -4 21 338.87 44.12 0 -4 21 237.45 35.16 0 -4 21 252.47 47.07 0 4 21 204.54 33.65 0 4 -21 252.81 45.33 0 4 22 14.50 9.80 0 4 -22 26.25 14.28 0 -4 22 27.96 12.02 0 -4 22 0.86 10.97 0 4 -23 95.93 31.26 0 -4 23 113.07 32.55 0 4 23 129.67 26.69 0 -4 23 103.02 23.56 0 -4 24 18.32 12.65 0 4 -24 -5.62 9.09 0 -4 24 -4.29 14.11 0 4 24 0.69 7.82 0 4 -25 2.43 10.80 0 -4 25 -6.06 10.71 0 4 25 -10.22 11.92 0 -4 25 -7.62 10.73 0 4 26 -17.53 14.62 0 -4 26 0.15 8.58 0 6 0 45.94 11.13 0 6 1 775.44 41.39 0 6 -1 759.27 43.33 0 6 2 91.92 13.57 0 6 -2 88.13 15.64 0 6 -3 15.05 7.65 0 6 3 1.32 3.86 0 6 4 76.60 12.37 0 -6 5 14.68 3.28 0 6 -5 10.52 5.30 0 6 -5 13.33 2.59 0 -6 5 22.26 10.33 0 -6 -5 6.36 2.48 0 6 -5 13.45 3.25 0 -6 -6 67.11 7.28 0 -6 6 68.29 8.38 0 6 -6 52.55 14.39 0 6 6 63.87 7.01 0 6 -6 84.78 8.97 0 -6 6 78.57 16.16 0 6 -7 884.43 57.06 0 -6 -7 896.71 31.32 0 -6 7 854.00 61.78 0 -6 7 881.89 55.91 0 6 7 933.88 32.11 0 -6 8 7.42 8.18 0 6 -8 0.03 7.70 0 6 8 9.30 4.99 0 -6 8 15.42 11.16 0 6 -9 149.65 25.43 0 -6 9 132.39 22.51 0 -6 9 145.18 26.67 0 -6 10 16.66 9.19 0 -6 10 33.10 15.12 0 6 -10 23.02 11.67 0 -6 11 5.58 5.15 0 -6 11 8.22 8.17 0 -6 11 20.17 10.35 0 6 -11 12.31 9.25 0 -6 11 11.91 8.83 0 6 11 12.18 7.46 0 6 12 7.00 6.30 0 -6 12 7.40 9.18 0 -6 12 3.11 5.98 0 -6 12 2.07 5.15 0 6 -12 23.62 11.45 0 -6 12 -1.97 5.15 0 -6 13 152.43 23.34 0 6 13 132.58 21.20 0 -6 13 140.50 21.24 0 6 -13 160.72 27.46 0 -6 13 152.43 27.39 0 -6 13 124.15 26.11 0 -6 14 13.06 8.59 0 6 14 7.92 7.34 0 -6 14 7.98 10.54 0 -6 14 7.90 6.66 0 6 -14 5.48 9.39 0 -6 14 -3.88 6.79 0 -6 15 220.84 29.09 0 6 -15 240.58 36.97 0 6 15 214.23 29.49 0 -6 15 270.25 31.56 0 -6 15 258.13 37.56 0 -6 15 205.74 34.56 0 -6 16 28.28 15.06 0 -6 16 11.29 11.76 0 6 16 5.61 6.61 0 -6 16 15.51 10.66 0 -6 16 8.58 7.60 0 6 -16 14.64 12.22 0 -6 17 10.47 8.15 0 -6 17 2.83 8.39 0 6 17 3.54 6.68 0 6 -17 3.88 9.49 0 -6 17 14.56 8.84 0 -6 18 -1.25 10.11 0 -6 18 -4.24 8.61 0 -6 18 3.65 9.79 0 6 -18 -3.17 9.50 0 6 18 15.54 10.49 0 -6 19 -8.96 12.39 0 -6 19 0.29 7.00 0 6 19 7.64 9.51 0 6 -19 -4.57 10.67 0 -6 19 -5.30 7.47 0 -6 20 20.11 14.01 0 6 -20 12.08 13.32 0 6 20 11.42 12.01 0 -6 20 11.76 14.76 0 -6 20 10.50 11.32 0 -6 21 98.19 27.67 0 6 21 102.81 25.04 0 6 -21 108.52 31.08 0 -6 21 72.88 19.34 0 -6 21 104.48 30.78 0 6 22 9.46 10.64 0 -6 22 4.08 8.57 0 -6 22 35.95 15.99 0 6 -22 11.34 15.93 0 -6 22 -6.37 16.93 0 -6 23 25.17 19.84 0 8 0 726.14 49.98 0 8 1 20.12 8.91 0 8 2 437.81 37.00 0 -8 3 311.96 43.89 0 8 3 296.97 29.69 0 -8 4 117.14 24.01 0 -8 4 90.39 26.49 0 8 4 99.57 16.72 0 8 5 180.77 22.94 0 -8 5 95.28 24.36 0 -8 5 126.44 23.54 0 -8 6 447.48 46.40 0 -8 6 430.36 51.57 0 -8 7 14.00 10.89 0 -8 7 20.72 13.24 0 -8 8 445.05 47.46 0 -8 8 471.41 54.56 0 -8 9 65.02 19.43 0 -8 9 41.36 16.80 0 8 -9 45.95 16.44 0 8 -10 86.04 22.29 0 -8 10 120.40 26.35 0 -8 -10 123.55 24.78 0 -8 10 97.90 26.23 0 -8 11 155.81 27.99 0 8 -11 182.16 33.01 0 -8 11 116.76 27.83 0 -8 11 124.99 26.08 0 -8 12 118.86 26.63 0 -8 12 80.58 25.97 0 -8 12 105.24 23.31 0 8 -12 153.07 30.24 0 -8 13 7.44 8.44 0 -8 13 16.38 14.68 0 -8 13 0.40 8.21 0 8 -13 7.45 9.69 0 -8 14 219.94 33.17 0 -8 14 200.43 35.12 0 8 -14 217.81 38.27 0 -8 14 167.74 35.36 0 8 -15 32.35 17.57 0 -8 15 3.47 4.88 0 -8 15 2.55 7.76 0 -8 15 18.12 14.95 0 -8 16 111.65 31.00 0 8 -16 149.48 33.67 0 -8 16 82.27 23.93 0 -8 17 49.32 21.10 0 8 -17 30.70 14.53 0 -8 17 11.22 11.19 0 -8 18 5.28 13.05 0 -10 0 252.31 47.12 0 -10 -1 23.44 18.99 0 -10 1 4.77 9.85 0 -10 -2 50.91 21.79 0 -10 2 100.30 28.23 0 -10 3 -10.55 10.27 0 -10 -3 -0.80 8.28 0 -10 3 3.64 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14.50 -4 -4 17 56.14 18.59 4 4 -17 55.36 15.69 -4 4 17 36.82 12.58 4 -4 -17 55.39 14.31 4 4 -16 1.55 8.82 -4 4 16 -1.28 6.21 4 -4 -16 1.00 6.51 -4 -4 16 -5.66 10.06 4 4 -15 680.65 51.86 -4 4 15 663.51 49.48 4 -4 -15 590.73 47.09 -4 -4 15 677.44 58.46 4 4 -14 31.28 11.22 -4 4 14 24.00 9.43 4 -4 -14 28.82 10.35 -4 -4 14 33.73 14.67 4 4 -13 296.53 32.76 -4 4 13 360.94 36.62 4 -4 -13 287.61 33.08 -4 -4 13 316.43 36.75 4 4 -12 62.75 14.84 4 -4 -12 61.57 16.99 -4 -4 12 62.96 16.31 4 4 -11 21.92 10.35 4 -4 -11 38.87 12.34 -4 -4 11 23.28 12.57 4 4 -10 88.24 16.94 4 -4 -10 97.31 19.96 -4 -4 10 105.42 19.59 4 4 -9 1050.25 55.18 -4 4 9 1079.41 54.25 4 -4 -9 991.17 62.01 -4 -4 9 977.82 56.80 4 -4 -8 7.55 6.59 4 4 -8 7.42 7.70 -4 4 8 8.14 6.13 4 -4 -8 6.49 8.84 -4 -4 8 2.70 5.65 4 -4 -7 1957.87 56.21 4 -4 -7 2011.19 87.69 -4 -4 7 1999.45 77.94 4 -4 -7 1981.10 65.84 4 -4 -6 7.17 3.87 4 -4 -6 1.20 5.63 4 -4 -5 355.75 23.02 4 -4 -5 373.54 37.70 -4 -4 5 349.76 30.90 4 -4 -4 209.14 17.63 4 4 -4 247.25 22.49 4 -4 -4 228.82 30.45 4 -4 -3 437.03 29.82 4 -4 -3 467.40 26.66 4 4 -3 421.68 28.98 4 -4 -3 415.18 40.34 4 -4 -2 275.86 21.10 4 -4 -2 267.03 23.29 4 4 -2 238.58 21.79 4 -4 -2 315.60 35.25 4 -4 -1 3286.23 79.75 4 4 -1 3460.37 80.37 -4 4 1 3482.98 82.62 4 -4 -1 3401.52 76.16 4 -4 -1 3400.13 82.03 4 4 -1 3465.39 82.88 4 -4 -1 3364.02 113.61 -4 -4 0 25.55 7.23 4 -4 0 24.84 7.30 4 -4 0 21.87 6.26 4 -4 0 46.34 9.58 4 4 0 24.12 7.21 4 -4 0 63.29 9.51 4 -4 0 34.98 14.78 -4 4 0 13.12 5.26 4 4 0 20.48 6.50 4 -4 1 2367.80 68.39 4 4 1 2339.86 67.92 -4 4 -1 2326.72 64.53 -4 -4 -1 2262.33 68.09 4 -4 1 2161.92 65.66 4 -4 1 2264.16 57.13 4 -4 1 2262.63 95.44 4 -4 2 239.54 22.23 4 4 2 249.59 22.39 -4 4 -2 284.63 23.67 -4 -4 -2 243.45 10.90 4 -4 2 251.40 23.39 4 -4 2 272.36 33.85 4 -4 2 244.24 19.53 4 -4 3 252.96 23.49 4 4 3 258.24 23.37 -4 4 -3 283.32 24.30 4 -4 3 272.97 25.29 4 -4 3 308.07 35.73 4 -4 3 243.13 20.86 4 -4 4 311.86 26.39 4 4 4 343.24 28.09 -4 4 -4 305.21 26.22 4 -4 4 284.38 35.35 4 -4 4 281.67 23.32 -4 4 -5 1176.05 54.44 -4 4 -5 1212.36 64.18 4 -4 5 1175.13 71.36 4 -4 5 1171.58 50.03 -4 4 -6 51.52 14.16 -4 4 -6 21.38 9.10 4 -4 6 39.91 10.70 4 -4 6 37.69 14.66 -4 4 -7 2695.10 88.59 4 -4 7 2621.48 108.25 4 -4 7 2708.13 85.90 -4 4 -7 2653.50 96.81 4 -4 8 -1.57 5.11 4 -4 8 -8.34 10.64 4 -4 8 4.62 5.43 4 4 8 5.69 7.17 -4 4 -8 3.85 8.65 -4 4 -8 6.16 5.54 -4 4 -9 794.50 55.79 -4 4 -9 773.42 51.64 4 -4 9 801.67 49.45 4 4 9 741.03 46.87 4 -4 9 790.91 61.80 4 -4 9 720.35 50.23 4 4 10 141.04 22.00 4 -4 10 131.08 23.65 4 -4 10 113.81 24.64 -4 4 -10 196.26 29.00 -4 4 -10 129.34 23.38 4 -4 10 122.06 20.22 4 -4 11 153.02 26.26 -4 4 -11 199.61 30.16 -4 4 -11 161.79 25.44 4 -4 11 214.61 27.85 4 4 11 172.81 24.50 4 -4 12 92.41 21.70 -4 4 -12 58.39 15.73 -4 4 -12 109.87 23.53 4 -4 12 87.16 18.51 4 4 12 86.25 18.79 4 -4 13 831.44 58.29 4 4 13 810.96 57.34 -4 4 -13 754.22 61.23 4 -4 13 708.50 62.27 4 -4 14 2.74 10.63 4 -4 14 7.88 8.99 4 4 14 2.57 5.86 -4 4 -14 -0.73 7.75 4 -4 15 777.20 61.11 4 4 15 727.74 58.82 -4 4 -15 722.31 65.82 4 -4 15 665.76 62.66 4 -4 16 0.97 9.96 -4 4 -16 20.01 11.00 4 -4 16 3.36 7.17 4 4 16 22.75 13.37 4 -4 17 56.84 18.24 -4 4 -17 40.93 17.93 4 -4 17 43.18 16.81 4 4 17 54.87 18.62 4 -4 18 32.19 17.57 4 -4 18 49.26 20.01 4 4 18 30.82 15.44 -4 4 -18 37.59 15.37 4 -4 19 81.71 25.35 -4 4 -19 76.16 26.58 4 -4 19 66.01 21.30 4 4 19 79.66 22.34 4 -4 20 -19.01 15.05 -4 4 -20 32.99 18.93 4 -4 20 11.63 12.44 4 4 20 6.43 8.82 4 -4 21 231.57 41.48 -4 4 -21 217.95 45.47 4 -4 21 234.61 40.69 4 4 21 208.66 38.02 4 -4 22 15.08 12.66 -4 4 -22 14.87 10.90 4 -4 22 9.66 13.69 4 4 22 27.71 20.85 4 -4 23 66.55 23.96 4 -4 23 54.24 23.00 4 4 23 45.51 21.53 4 -4 24 -14.76 15.04 -4 -6 24 23.94 16.71 -4 -6 23 22.39 13.06 4 6 -22 5.85 12.13 -4 -6 22 45.14 19.65 4 6 -21 79.93 24.65 -4 -6 20 3.15 7.30 4 6 -20 -9.42 12.74 4 6 -19 5.78 6.24 -4 -6 19 13.15 15.46 4 6 -18 13.65 12.08 -4 -6 18 33.16 19.16 4 -6 -17 16.25 10.21 4 6 -17 8.06 8.35 -4 -6 17 -10.29 11.72 4 6 -16 51.48 18.35 4 -6 -16 55.37 17.20 -4 -6 16 64.05 20.07 4 6 -15 278.73 38.30 4 -6 -15 254.60 37.45 -4 -6 15 243.12 37.62 4 6 -14 45.78 16.35 4 -6 -14 20.31 14.03 -4 -6 14 4.90 11.77 4 6 -13 93.63 21.85 4 -6 -13 80.50 21.52 -4 -6 13 89.22 22.13 4 6 -12 -8.50 10.33 4 -6 -12 12.15 10.77 -4 -6 12 -2.13 7.13 4 -6 -11 4.75 5.92 -4 -6 11 -0.11 6.38 4 -6 -10 15.33 8.72 -4 -6 10 10.67 6.86 -4 -6 9 276.86 35.86 4 -6 -9 306.15 40.35 4 -6 -8 60.16 19.75 -4 -6 8 39.88 13.99 4 -6 -7 522.63 52.86 -4 -6 7 488.33 45.11 4 -6 -6 -7.54 10.50 -4 -6 6 26.79 11.21 4 -6 -6 27.34 8.61 4 6 -6 24.62 7.82 4 -6 -5 27.56 8.28 4 6 -5 29.34 8.30 4 -6 -5 50.53 18.23 -4 -6 5 34.10 12.34 4 6 -4 31.79 8.08 -4 6 4 42.62 9.63 4 -6 -4 30.75 7.63 4 6 -4 26.97 8.02 4 -6 -4 34.39 8.98 4 -6 -4 14.85 10.35 -4 -6 3 4.79 3.54 -4 -6 3 7.16 5.32 4 6 -3 2.43 2.97 4 -6 -3 2.34 3.72 4 6 -3 2.65 2.95 4 -6 -3 7.38 8.14 4 -6 -3 19.27 7.68 -4 6 3 12.18 6.17 -4 -6 2 6.18 4.87 4 -6 -2 0.33 3.76 4 6 -2 1.51 2.89 -4 6 2 1.42 3.08 4 -6 -2 14.78 10.60 -4 -6 2 -0.56 3.89 4 -6 -1 673.25 36.56 4 6 -1 685.44 36.13 -4 6 1 672.91 37.21 -4 -6 1 553.67 33.43 -4 -6 1 656.35 31.22 4 -6 -1 662.53 57.74 4 6 0 1.70 3.27 4 -6 0 2.96 3.24 -4 6 0 0.18 4.99 -4 -6 0 3.49 3.23 4 -6 0 -1.23 5.63 4 -6 1 431.16 29.57 4 6 1 479.13 30.50 -4 6 -1 400.07 29.90 -4 -6 -1 382.88 28.20 4 -6 1 471.60 49.22 4 -6 1 485.27 35.17 4 -6 2 132.12 18.74 4 -6 2 116.50 25.88 -4 6 -3 5.52 7.72 -4 6 -3 14.67 8.93 4 -6 3 4.16 4.84 4 -6 3 19.80 11.21 -4 6 -4 37.40 13.75 -4 6 -4 33.28 12.26 4 -6 4 79.63 21.10 4 -6 4 71.53 14.84 -4 6 -5 140.56 25.89 -4 6 -5 87.07 17.84 4 -6 5 77.58 20.42 4 -6 5 112.50 18.18 -4 6 -6 -1.21 4.38 -4 6 -6 22.76 10.92 4 -6 6 10.68 9.97 4 -6 6 2.55 4.89 -4 6 -7 450.79 41.65 -4 6 -7 500.18 48.73 4 -6 7 514.95 52.70 4 -6 7 478.29 39.92 -4 6 -8 12.20 9.02 -4 6 -8 28.81 12.15 4 -6 8 18.30 13.13 4 -6 8 14.14 8.18 -4 6 -9 58.35 15.88 -4 6 -9 101.62 23.84 4 -6 9 56.67 18.75 4 -6 9 55.41 15.11 -4 6 -10 81.53 19.62 -4 6 -10 68.31 19.22 4 -6 10 40.59 15.12 4 -6 10 71.44 17.89 4 -6 11 7.62 6.98 4 -6 11 3.20 5.61 -4 6 -11 24.55 13.57 -4 6 -11 28.13 16.21 4 -6 11 15.31 10.91 4 -6 12 12.40 9.98 4 -6 12 20.26 13.59 4 -6 12 7.18 7.02 4 6 12 5.44 5.76 -4 6 -12 2.04 9.01 -4 6 -12 -8.44 10.30 4 -6 13 113.38 25.52 4 -6 13 107.72 20.96 4 -6 13 99.93 24.83 4 6 13 118.11 21.29 -4 6 -13 105.50 24.47 4 -6 14 4.08 10.02 4 6 14 -7.88 8.90 4 -6 14 6.89 9.83 -4 6 -14 9.63 10.30 4 -6 14 -3.96 8.74 4 6 15 159.12 27.33 4 -6 15 131.09 28.94 -4 6 -15 154.63 31.24 4 -6 15 122.81 24.39 4 -6 16 52.59 21.39 -4 6 -16 27.98 15.29 4 -6 16 7.59 9.74 4 6 16 14.20 10.68 4 -6 17 7.86 10.86 -4 6 -17 13.03 10.99 4 -6 17 10.94 10.51 4 6 17 20.92 13.15 4 -6 18 -2.05 14.04 -4 6 -18 11.98 14.11 4 -6 18 7.16 6.19 4 6 18 -2.08 5.64 4 -6 19 -17.78 15.66 -4 6 -19 8.91 11.41 4 -6 19 28.08 16.05 4 6 19 1.90 7.00 4 -6 20 26.48 18.48 4 -6 20 12.17 13.47 4 6 20 23.83 15.24 4 -6 21 55.31 28.34 4 -8 -16 65.59 22.60 4 -8 -15 18.80 16.17 -4 -8 15 10.56 13.65 4 -8 -14 99.09 28.99 -4 -8 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4 -2 9.69 6.46 8 -4 -2 36.92 13.80 8 4 -2 8.09 6.45 -8 4 2 55.70 23.74 -8 -4 2 16.53 7.05 8 -4 -1 443.48 43.90 8 4 -1 593.28 50.49 -8 -4 1 548.82 41.96 8 -4 0 9.82 8.50 8 4 0 6.94 6.91 8 4 1 283.93 35.42 8 -4 1 252.77 33.26 8 -4 2 21.81 9.97 8 4 2 21.07 10.67 8 -4 3 76.16 19.39 8 4 3 95.35 21.21 8 -4 4 69.26 19.34 8 4 4 74.51 19.70 8 -4 5 241.58 34.28 8 4 5 285.09 36.53 -8 4 -6 7.68 11.07 -8 4 -7 469.08 50.13 -8 4 -8 6.45 11.88 -8 4 -9 110.82 25.59 -8 4 -10 42.10 16.94 -8 4 -11 96.75 25.09 -8 4 -12 27.67 15.15 -8 4 -13 224.03 37.28 -8 4 -14 -10.83 11.66 -8 6 16 51.25 21.41 -8 -6 16 42.24 19.16 -8 6 15 69.33 22.94 -8 -6 15 53.74 19.62 -8 6 14 4.28 11.43 -8 -6 14 5.25 6.16 -8 6 13 42.22 20.14 8 -6 -13 33.25 13.29 -8 -6 13 42.50 17.81 8 -6 -12 27.84 16.25 -8 6 12 5.42 11.39 -8 -6 12 17.87 10.45 8 -6 -12 2.11 7.10 8 -6 -11 -20.49 17.53 8 -6 -11 21.47 12.04 8 6 -11 11.12 9.16 -8 6 11 35.57 18.28 -8 -6 11 19.30 13.53 8 -6 -10 16.21 10.61 8 -6 -10 31.96 14.03 8 6 -10 66.09 19.42 -8 6 10 39.92 18.41 -8 -6 10 43.55 14.16 8 -6 -9 80.50 26.99 8 -6 -9 77.56 19.02 8 6 -9 99.58 22.90 -8 6 9 130.37 33.53 -8 -6 9 81.84 20.72 8 -6 -8 35.16 19.24 8 -6 -8 44.85 16.44 8 6 -8 43.09 14.67 8 -6 -8 10.25 8.38 -8 -6 8 31.20 14.28 8 6 -8 20.90 10.81 8 -6 -7 129.11 34.52 8 -6 -7 185.83 29.16 8 6 -7 197.81 30.70 8 -6 -7 164.53 28.13 8 6 -7 219.68 32.18 -8 -6 7 225.76 33.34 8 -6 -6 -26.96 18.30 8 -6 -6 0.47 6.24 8 6 -6 -17.38 8.47 8 -6 -6 -19.46 12.54 -8 -6 6 -7.83 6.94 8 6 -6 -2.73 5.36 8 -6 -5 23.07 10.81 8 6 -5 8.41 7.85 8 -6 -5 12.33 8.79 -8 -6 5 11.91 8.70 8 6 -5 -4.63 8.22 8 -6 -4 1.91 14.23 8 -6 -4 16.45 11.00 8 6 -4 28.37 12.98 8 -6 -4 15.25 9.75 8 6 -4 -0.13 8.14 -8 -6 4 12.42 8.04 8 -6 -3 18.58 12.78 8 -6 -3 44.29 15.02 8 6 -3 45.67 13.78 -8 -6 3 47.94 16.02 8 -6 -2 -1.45 7.80 -8 -6 2 13.81 7.25 8 -6 -1 226.95 44.09 8 -6 -1 191.66 29.55 8 6 -1 226.88 32.49 8 -6 0 -1.41 7.42 8 -6 0 3.20 7.34 8 6 0 0.38 8.02 8 -6 1 125.00 23.08 8 6 1 73.83 18.84 8 -6 2 25.11 12.58 8 6 2 6.89 7.63 8 -6 3 -6.47 9.35 8 6 3 3.11 5.21 -8 6 -4 10.67 13.10 -8 6 -5 94.05 26.23 -8 6 -6 3.36 10.14 -8 -8 4 -5.17 7.08 -8 -8 3 38.08 17.38 -8 -8 2 91.23 24.10 -8 -8 1 -7.39 11.39 -9 1 21 51.59 22.13 -9 1 20 -0.53 9.54 -9 1 19 5.63 13.66 -9 1 18 -25.04 18.05 -9 1 17 89.52 29.22 -9 -1 16 3.33 12.18 -9 1 16 0.27 10.33 -9 -1 15 269.73 46.50 -9 1 15 227.59 42.46 -9 -1 14 30.76 22.37 -9 1 14 22.17 16.51 -9 -1 13 105.04 29.05 -9 1 13 177.95 37.38 -9 -1 12 27.45 16.73 -9 1 12 27.69 14.93 -9 -1 11 42.28 18.48 -9 1 11 28.12 17.28 -9 -1 10 38.99 20.38 -9 1 10 9.24 12.01 9 -1 -10 70.92 20.60 9 1 -10 53.74 18.63 9 -1 -9 279.36 38.62 9 1 -9 282.58 39.15 -9 -1 9 250.06 44.76 -9 1 9 239.07 43.39 9 -1 -8 -7.48 9.86 9 1 -8 -16.71 14.40 -9 -1 8 36.81 19.72 -9 1 8 30.69 16.35 9 -1 -7 482.18 50.21 9 1 -7 398.55 45.27 -9 1 7 480.16 60.30 -9 -1 7 406.51 57.08 -9 -1 6 13.44 15.09 9 -1 -6 36.97 14.91 -9 1 6 57.58 22.73 9 1 -6 26.85 12.49 9 -1 -5 90.25 21.96 9 1 -5 131.73 24.22 -9 -1 5 138.55 36.50 -9 1 5 110.89 30.22 9 -1 -5 117.33 24.79 9 1 -5 90.27 21.87 9 -1 -4 88.78 22.49 9 1 -4 39.65 13.00 9 -1 -4 44.83 15.82 9 1 -4 59.49 17.25 -9 -1 4 66.71 26.57 -9 1 4 84.24 29.34 9 -1 -3 129.53 25.77 9 1 -3 134.00 26.37 -9 -1 3 138.67 34.50 -9 1 3 170.45 38.21 9 -1 -3 119.43 25.60 9 1 -3 152.26 28.85 9 -1 -2 5.68 6.22 9 1 -2 29.04 14.79 9 -1 -2 3.29 7.75 -9 -1 2 14.32 15.64 9 1 -2 14.07 7.89 -9 1 2 33.03 20.30 9 -1 -1 457.75 47.85 9 1 -1 447.64 47.24 -9 -1 1 439.83 63.00 -9 1 1 466.31 63.42 9 -1 -1 432.68 47.45 9 1 -1 450.11 47.91 9 -1 0 -6.85 8.73 9 1 0 34.15 14.80 -9 -1 0 22.34 17.64 -9 1 0 13.15 16.19 9 -1 1 290.70 38.12 9 1 1 235.01 33.88 -9 -1 -1 272.42 49.57 -9 1 -1 255.10 49.39 9 -1 2 13.20 6.88 9 1 2 16.04 9.02 -9 -1 -2 12.30 17.69 -9 1 -2 35.37 20.11 9 -1 3 73.48 20.17 9 1 3 49.81 17.04 -9 -1 -3 65.92 26.61 -9 1 -3 15.82 15.83 9 -1 4 27.39 13.51 9 1 4 30.01 16.97 -9 -1 -4 4.02 9.18 -9 1 -4 19.06 19.35 9 -1 5 173.51 30.55 9 1 5 165.45 29.57 -9 -1 -5 176.31 40.70 -9 1 -5 145.14 36.64 9 -1 6 12.15 11.67 9 1 6 2.26 10.11 -9 -1 -6 -6.38 14.68 -9 1 -6 -9.16 11.04 -9 1 -7 331.10 39.15 9 -1 7 265.89 38.40 9 1 7 240.61 36.86 -9 -1 -7 244.46 45.79 -9 1 -7 355.70 56.60 -9 1 -8 16.38 9.05 -9 -1 -8 -13.37 14.14 -9 1 -8 -3.25 9.70 -9 1 -9 24.22 12.67 -9 -1 -9 -8.77 16.63 -9 1 -9 56.63 24.15 -9 1 -10 2.81 7.22 -9 -1 -10 -7.21 10.97 -9 1 -10 20.83 17.15 -9 1 -11 19.24 10.98 -9 -1 -11 34.34 17.71 -9 1 -11 5.75 8.57 -9 1 -12 -1.00 9.81 -9 1 -13 106.53 28.34 -9 3 19 8.50 12.52 -9 3 18 5.87 10.55 -9 3 17 17.18 12.16 -9 3 16 57.08 22.60 -9 3 15 -10.81 11.35 -9 3 14 44.21 20.14 -9 3 13 -2.02 10.04 -9 3 12 4.77 8.16 9 3 -12 1.33 8.55 -9 3 11 18.45 11.97 9 -3 -11 58.32 17.79 9 3 -11 67.08 20.15 9 -3 -10 32.85 15.35 9 3 -10 7.86 5.04 -9 3 10 44.74 20.27 9 -3 -9 11.40 8.76 9 3 -9 25.88 13.20 -9 3 9 1.26 8.70 9 -3 -8 164.10 29.52 9 3 -8 221.31 35.05 -9 3 8 187.71 37.98 9 -3 -7 15.70 10.29 -9 3 7 16.35 15.24 9 3 -7 -2.27 7.95 9 -3 -6 68.47 20.40 9 3 -6 37.96 14.93 -9 3 6 95.52 30.21 9 -3 -6 31.52 13.78 9 3 -6 72.02 20.44 9 -3 -5 42.85 14.67 9 3 -5 76.09 20.94 9 -3 -5 77.11 20.65 9 3 -5 59.99 17.75 -9 3 5 75.90 27.39 9 -3 -4 4.77 8.37 9 3 -4 7.11 5.55 -9 -3 4 16.01 15.87 -9 3 4 33.83 18.99 9 -3 -4 18.93 10.73 9 3 -4 2.74 6.25 9 -3 -3 95.15 22.11 9 -3 -3 90.12 21.49 9 3 -3 112.25 24.36 9 3 -3 85.87 20.66 -9 -3 3 116.96 36.97 -9 3 3 105.46 30.78 9 -3 -2 144.66 28.40 9 -3 -2 119.65 25.53 9 3 -2 122.13 24.79 -9 -3 2 190.77 44.48 -9 3 2 190.04 40.97 9 3 -2 143.54 28.17 9 -3 -1 -8.73 11.07 9 3 -1 8.16 6.93 -9 -3 1 -0.69 13.55 -9 3 1 -8.13 16.55 9 -3 0 203.86 32.63 9 3 0 188.44 30.67 -9 -3 0 189.08 43.96 -9 3 0 219.07 45.07 9 -3 1 8.36 6.19 9 3 1 2.86 9.73 -9 -3 -1 17.06 13.22 -9 3 -1 26.29 22.51 9 -3 2 31.76 14.69 9 3 2 5.87 7.45 -9 -3 -2 39.49 26.16 -9 3 -2 58.37 25.14 9 -3 3 85.30 23.89 9 3 3 26.35 11.64 -9 -3 -3 92.15 31.10 -9 3 -3 37.94 16.82 9 -3 4 32.69 13.68 9 3 4 46.48 16.13 -9 -3 -4 53.43 23.54 -9 3 -4 53.45 24.87 9 -3 5 18.13 14.70 9 3 5 7.00 8.60 -9 -3 -5 5.95 15.28 -9 3 -5 17.71 17.73 9 -3 6 178.85 31.94 9 3 6 165.00 29.99 -9 3 -6 234.63 35.79 -9 -3 -6 181.61 38.77 -9 3 -6 148.86 40.13 -9 3 -7 9.81 9.55 -9 3 -7 13.69 12.23 -9 3 -8 85.19 21.68 -9 3 -8 100.88 30.23 -9 3 -9 -1.60 7.81 -9 3 -9 26.42 17.93 -9 3 -10 24.31 14.05 -9 3 -10 19.23 19.18 -9 3 -11 8.63 13.45 -9 3 -11 16.67 13.37 -9 3 -12 73.13 21.74 -9 3 -12 79.63 27.36 -9 3 -13 28.57 15.53 -9 3 -13 17.80 13.66 -9 3 -14 75.77 25.10 9 5 -15 33.26 16.40 9 -5 -14 118.43 25.87 9 5 -14 163.62 32.86 9 5 -13 -2.16 12.01 -9 5 13 8.02 12.09 9 -5 -13 13.05 9.51 9 -5 -12 43.54 15.69 9 5 -12 78.15 22.47 -9 5 12 59.26 21.93 9 -5 -11 5.92 9.02 9 5 -11 7.97 8.47 -9 5 11 0.18 9.88 9 -5 -10 148.71 28.79 9 5 -10 146.05 29.17 -9 5 10 114.77 29.20 -9 5 9 8.29 11.49 9 -5 -9 -12.02 11.74 9 5 -9 -15.25 11.19 9 -5 -8 324.95 42.60 9 5 -8 441.87 48.86 9 5 -8 329.77 42.57 -9 5 8 261.55 46.19 9 -5 -8 344.45 43.51 9 -5 -7 15.07 10.49 9 5 -7 11.71 6.60 9 -5 -7 28.02 12.85 9 5 -7 17.54 14.64 -9 5 7 32.09 19.66 9 -5 -6 202.22 32.93 9 5 -6 237.38 34.67 9 -5 -6 195.48 32.70 -9 5 6 227.54 44.27 9 5 -6 212.60 33.63 9 -5 -5 3.57 7.82 9 -5 -5 7.32 9.49 9 5 -5 4.74 8.79 9 5 -5 14.21 9.35 -9 5 5 -7.66 14.40 9 -5 -4 88.15 22.01 9 -5 -4 70.30 19.49 9 5 -4 71.76 20.87 -9 5 4 83.67 28.83 9 5 -4 43.41 15.85 9 -5 -3 -2.83 7.50 9 5 -3 3.20 8.43 -9 5 3 5.37 14.51 9 -5 -2 242.80 35.64 9 5 -2 266.45 37.07 -9 5 2 294.88 51.05 9 -5 -1 -8.18 10.38 9 5 -1 -10.70 11.36 -9 5 1 18.97 19.57 9 -5 0 407.64 45.86 9 5 0 271.06 37.22 9 -5 1 -4.38 11.87 9 5 1 24.21 12.28 9 -5 2 72.11 20.89 9 5 2 98.50 25.20 9 -5 3 9.96 10.69 9 5 3 -3.51 10.08 9 -5 4 88.57 22.14 9 5 4 74.06 20.94 -9 5 -5 12.35 13.25 -10 0 13 -9.60 12.44 -10 0 12 23.71 18.52 10 0 -12 -4.53 12.15 10 0 -11 -23.70 11.89 -10 0 11 18.24 19.08 10 0 -10 102.28 25.13 -10 0 10 96.59 28.96 10 0 -9 11.36 10.95 -10 0 9 -6.23 12.74 10 0 -8 161.42 31.36 -10 0 8 245.31 47.38 -10 0 7 41.02 24.33 10 0 -7 7.93 11.29 10 0 -6 63.49 18.97 10 0 -6 65.38 19.59 -10 0 6 48.52 21.54 10 0 -5 -1.62 6.15 10 0 -5 -8.69 10.94 10 0 -4 9.12 10.20 10 0 -4 1.65 6.87 -10 0 4 8.42 13.77 10 0 -3 14.35 13.27 -10 0 3 15.04 16.68 10 0 -3 2.44 8.52 10 0 -2 151.93 30.94 10 0 -2 98.13 25.19 -10 0 2 113.12 34.80 10 0 -1 -2.91 7.91 -10 0 1 8.84 11.85 10 0 0 100.67 26.54 -10 0 0 105.88 31.68 10 0 1 33.01 18.01 -10 0 -1 -22.17 18.32 10 0 2 -10.03 11.51 -10 0 -2 46.31 23.29 10 0 3 14.00 12.64 -10 0 -3 -7.98 8.80 10 0 4 1.73 7.97 -10 0 -4 -6.09 9.38 10 0 5 9.74 13.86 -10 0 -5 -18.05 20.36 10 0 6 85.21 23.82 -10 0 -6 8.40 17.00 -10 0 -7 2.17 13.38 -10 0 -8 34.72 19.65 -10 0 -9 10.25 12.58 -10 0 -10 4.18 11.35 -10 0 -11 2.36 9.53 -10 2 12 15.67 16.96 10 -2 -11 0.74 11.73 10 2 -11 3.99 11.85 -10 2 11 0.98 12.54 10 -2 -10 11.64 11.08 10 2 -10 9.59 9.03 -10 -2 10 24.28 19.58 -10 2 10 10.46 17.18 10 -2 -9 57.74 20.12 10 2 -9 38.50 16.56 -10 -2 9 104.27 34.80 -10 2 9 63.61 27.49 -10 -2 8 105.73 33.53 -10 2 8 81.16 28.24 10 -2 -8 53.23 18.13 10 2 -8 83.97 23.74 -10 -2 7 78.02 28.53 10 -2 -7 35.55 14.84 10 2 -7 35.56 15.21 -10 2 7 29.00 17.56 10 -2 -7 64.27 20.53 10 2 -7 60.54 19.67 10 -2 -6 15.73 9.50 10 2 -6 20.64 11.65 10 -2 -6 15.06 7.95 10 2 -6 25.68 15.63 -10 -2 6 9.66 15.50 -10 2 6 43.92 23.21 10 -2 -5 11.67 7.12 10 2 -5 -6.94 9.17 -10 2 5 21.66 14.37 10 -2 -5 19.62 11.57 10 2 -5 -1.49 6.44 10 -2 -4 -7.12 8.68 10 2 -4 3.10 7.16 10 -2 -4 21.67 12.93 10 2 -4 -6.66 11.44 -10 -2 4 0.83 13.93 -10 2 4 12.26 14.79 10 -2 -3 57.93 20.59 10 2 -3 45.77 18.50 10 -2 -3 21.64 13.58 10 2 -3 51.63 17.19 -10 -2 3 38.03 22.27 -10 2 3 54.76 25.37 10 -2 -2 50.12 14.85 10 2 -2 55.55 17.16 -10 -2 2 38.20 23.63 -10 2 2 61.22 24.66 10 -2 -2 57.88 19.59 10 -2 -1 159.66 31.12 10 2 -1 123.67 27.18 -10 -2 1 208.23 47.26 -10 2 1 186.49 43.07 10 -2 0 113.99 25.63 10 2 0 149.00 29.26 -10 -2 0 61.32 28.00 -10 2 0 86.26 25.99 10 -2 1 62.06 19.78 10 2 1 61.98 20.52 -10 -2 -1 62.52 27.39 -10 2 -1 53.86 26.31 10 -2 2 33.27 12.54 10 2 2 26.56 13.65 -10 -2 -2 47.37 27.75 -10 2 -2 32.82 22.43 10 -2 3 81.43 22.86 10 2 3 32.89 16.70 -10 -2 -3 47.08 26.12 -10 2 -3 29.13 20.21 10 -2 4 21.31 14.05 10 2 4 4.29 10.73 -10 -2 -4 36.65 21.58 -10 2 -4 32.99 19.81 10 -2 5 111.27 25.92 10 2 5 146.49 31.37 -10 -2 -5 137.02 38.52 -10 2 -5 109.39 35.33 -10 2 -6 105.83 24.31 -10 -2 -6 60.10 24.87 -10 2 -6 137.46 37.49 -10 2 -7 130.25 27.27 -10 -2 -7 109.15 33.48 -10 2 -7 141.50 40.28 -10 2 -8 73.34 20.96 -10 -2 -8 59.15 22.16 -10 2 -8 71.07 26.97 -10 2 -9 56.05 19.04 -10 -2 -9 60.57 26.14 -10 2 -9 26.49 17.71 -10 2 -10 7.85 9.41 -10 2 -10 -8.43 9.98 -10 2 -11 39.10 19.05 10 -4 -9 106.69 26.85 10 -4 -9 79.95 21.91 10 4 -9 71.01 21.61 10 -4 -8 -0.77 6.55 10 4 -8 -7.73 12.45 10 4 -8 0.32 6.85 10 -4 -7 126.00 27.68 10 -4 -7 112.00 27.15 10 4 -7 91.91 23.43 10 4 -7 119.15 27.74 10 4 -6 1.27 7.99 10 -4 -6 19.24 15.39 10 4 -6 -0.53 8.01 10 -4 -5 3.30 10.62 10 4 -5 9.40 7.89 10 -4 -5 19.35 11.50 10 4 -5 29.11 15.75 10 4 -4 -1.65 7.34 10 -4 -4 -13.49 11.82 10 4 -4 -7.68 10.64 10 -4 -4 4.12 8.56 10 -4 -3 56.69 17.99 10 4 -3 60.04 18.29 10 -4 -2 -24.04 14.88 10 4 -2 -0.84 6.47 10 -4 -1 74.94 20.57 10 4 -1 90.76 25.45 10 -4 0 19.86 15.03 10 4 0 -7.57 11.89 10 -4 1 33.29 14.20 10 4 1 11.45 8.71 10 -4 2 11.56 11.07 10 4 2 29.51 13.78 10 -4 3 -5.37 6.87 10 4 3 -5.15 9.70 0 0 0 0.00 0.00 TITL shI_6063_IlGu_auto in C2/c REM C2/c (#15 in standard setting) CELL 0.71073 8.494740 8.306441 21.642453 90.0000 96.1504 90.0000 ZERR 4.00 0.000444 0.000497 0.001388 0.0000 0.0053 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Br Sn UNIT 16.00 64.00 8.00 8.00 16.00 4.00 SIZE 0.09 0.11 0.20 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 72959 _shelx_res_file ; TITL shi_6063_ilgu_auto_a.res in C2/c shi_6063_ilgu_auto.res created by SHELXL-2018/3 at 12:05:26 on 12-Sep-2024 REM Old TITL shI_6063_IlGu_auto in C2/c REM SHELXT solution in C2/c: R1 0.127, Rweak 0.134, Alpha 0.021 REM 0.742 for 112 systematic absences, Orientation as input REM Formula found by SHELXT: C6 N2 Br4 Sn CELL 0.71073 8.4947 8.3064 21.6425 90 96.15 90 ZERR 4 0.0004 0.0005 0.0014 0 0.005 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Br Sn UNIT 16 64 8 8 16 4 EQIV $1 -0.5+X,-0.5+Y,+Z L.S. 4 0 0 PLAN 6 SIZE 0.086 0.109 0.202 CONF HTAB N1 Br1 HTAB N1 Br1_$1 BOND list 4 fmap 2 53 MORE -1 BOND $H ACTA REM REM REM WGHT 0.025500 5.995700 EXTI 0.000645 FVAR 0.19916 SN1 6 0.500000 0.810572 0.750000 10.50000 0.02434 0.02409 = 0.04008 0.00000 0.00210 0.00000 BR1 5 0.490950 0.795698 0.612138 11.00000 0.05731 0.05609 = 0.04401 0.00276 0.00182 -0.01742 BR2 5 0.269477 0.582883 0.740766 11.00000 0.04136 0.04400 = 0.07216 -0.00129 0.00608 -0.01169 O1 4 0.378569 0.381705 0.543449 11.00000 0.07473 0.06890 = 0.05775 -0.01203 0.02621 -0.00265 N1 3 0.367225 0.411508 0.604822 11.00000 0.06181 0.05198 = 0.06253 -0.01351 0.02249 -0.01647 AFIX 24 H1A 2 0.279707 0.394208 0.613014 11.00000 -1.20000 H1B 2 0.388570 0.502898 0.612918 11.00000 -1.20000 AFIX 0 C2 1 0.266261 0.487107 0.505698 11.00000 0.06707 0.07132 = 0.05064 0.01331 -0.02097 -0.00842 AFIX 137 H2A 2 0.291904 0.488360 0.463565 11.00000 -1.50000 H2B 2 0.273286 0.594386 0.522265 11.00000 -1.50000 H2C 2 0.160523 0.447150 0.506703 11.00000 -1.50000 AFIX 0 C1 1 0.482285 0.301396 0.640593 11.00000 0.05558 0.05536 = 0.06652 0.00661 -0.00263 0.01377 AFIX 137 H1C 2 0.461883 0.192512 0.627173 11.00000 -1.50000 H1D 2 0.470815 0.310042 0.684117 11.00000 -1.50000 H1E 2 0.588140 0.330831 0.633490 11.00000 -1.50000 AFIX 0 HKLF 4 REM shi_6063_ilgu_auto_a.res in C2/c REM wR2 = 0.0905, GooF = S = 1.058, Restrained GooF = 1.058 for all data REM R1 = 0.0457 for 1320 Fo > 4sig(Fo) and 0.0745 for all 1832 data REM 64 parameters refined using 0 restraints END WGHT 0.0255 5.9957 REM Highest difference peak 0.810, deepest hole -0.908, 1-sigma level 0.199 Q1 1 0.4368 0.3160 0.5816 11.00000 0.05 0.81 Q2 1 0.5389 0.8386 0.7411 11.00000 0.05 0.65 Q3 1 0.1846 0.4258 0.4978 11.00000 0.05 0.64 Q4 1 0.4802 0.7350 0.7445 11.00000 0.05 0.64 Q5 1 0.3657 0.8029 0.5825 11.00000 0.05 0.60 Q6 1 0.5594 0.8011 0.7781 11.00000 0.05 0.60 ; _shelx_res_checksum 97954 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_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 Sn Sn1 0.500000 0.81057(7) 0.750000 0.0296(2) Uani d 1 . . Br Br1 0.49095(9) 0.79570(10) 0.61214(3) 0.0527(3) Uani d 1 . . Br Br2 0.26948(8) 0.58288(9) 0.74077(4) 0.0525(3) Uani d 1 . . O O1 0.3786(7) 0.3817(7) 0.5434(3) 0.0657(16) Uani d 1 . . N N1 0.3672(7) 0.4115(8) 0.6048(3) 0.058(2) Uani d 1 . . H H1A 0.280(6) 0.3942(13) 0.6130(6) 0.069 Uiso calc 1 . . H H1B 0.3886(15) 0.503(6) 0.6129(6) 0.069 Uiso calc 1 . . C C2 0.2663(9) 0.4871(10) 0.5057(4) 0.065(2) Uani d 1 . . H H2A 0.291904 0.488360 0.463565 0.097 Uiso calc 1 . . H H2B 0.273286 0.594386 0.522265 0.097 Uiso calc 1 . . H H2C 0.160523 0.447150 0.506703 0.097 Uiso calc 1 . . C C1 0.4823(9) 0.3014(10) 0.6406(4) 0.060(2) Uani d 1 . . H H1C 0.461883 0.192512 0.627173 0.090 Uiso calc 1 . . H H1D 0.470815 0.310042 0.684117 0.090 Uiso calc 1 . . H H1E 0.588140 0.330831 0.633490 0.090 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 Sn1 0.0243(3) 0.0241(3) 0.0401(4) 0.000 0.0021(3) 0.000 Br1 0.0573(5) 0.0561(6) 0.0440(5) -0.0174(4) 0.0018(4) 0.0028(4) Br2 0.0414(4) 0.0440(5) 0.0722(6) -0.0117(3) 0.0061(4) -0.0013(4) O1 0.075(4) 0.069(4) 0.058(4) -0.003(3) 0.026(3) -0.012(3) N1 0.062(4) 0.052(4) 0.063(5) -0.016(3) 0.022(4) -0.014(4) C2 0.067(5) 0.071(6) 0.051(5) -0.008(5) -0.021(4) 0.013(5) C1 0.056(5) 0.055(5) 0.067(6) 0.014(4) -0.003(4) 0.007(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 11 -2 4 0.0527 9 -2 -22 0.0445 0 -1 -30 0.0420 -12 3 5 0.0540 -10 -2 -12 0.0478 -10 3 -13 0.0540 7 -8 10 0.0612 10 3 12 0.0607 2 5 26 0.0545 0 0 30 0.0429 -10 3 19 0.0482 -5 -4 26 0.0681 10 3 -18 0.0529 10 6 3 0.0541 0 11 -12 0.0671 8 -8 -11 0.0564 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br1 Sn1 Br1 . . 2_656 175.25(4) yes Sn1 Br2 Sn1 . 3_555 3_555 172.29(3) yes Br2 Sn1 Br1 . . 2_656 89.19(3) yes Br2 Sn1 Br1 . . . 87.50(2) yes Br2 Sn1 Br2 2_656 . 3_555 88.972(6) yes Br1 Sn1 Br2 . . 3_555 84.82(2) yes Br2 Sn1 Br1 2_656 . . 89.19(3) . Br2 Sn1 Br1 2_656 . 2_656 87.50(2) . Br2 Sn1 Br2 . . 2_656 91.66(4) yes Br1 Sn1 Br2 2_656 . 3_555 98.52(2) yes N1 O1 C2 . . . 108.8(6) ? O1 N1 H1A . . . 110.4 ? O1 N1 H1B . . . 110.4 ? O1 N1 C1 . . . 106.4(6) ? H1A N1 H1B . . . 108.6 ? C1 N1 H1A . . . 110.4 ? C1 N1 H1B . . . 110.4 ? O1 C2 H2A . . . 109.5 ? O1 C2 H2B . . . 109.5 ? O1 C2 H2C . . . 109.5 ? H2A C2 H2B . . . 109.5 ? H2A C2 H2C . . . 109.5 ? H2B C2 H2C . . . 109.5 ? N1 C1 H1C . . . 109.5 ? N1 C1 H1D . . . 109.5 ? N1 C1 H1E . . . 109.5 ? H1C C1 H1D . . . 109.5 ? H1C C1 H1E . . . 109.5 ? H1D C1 H1E . . . 109.5 ? 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 Sn1 Br1 2_656 2.9791(8) . Sn1 Br1 . 2.9790(8) yes Sn1 Br2 2_656 2.7144(8) . Sn1 Br2 . 2.7143(8) yes Sn1 Br2 3_555 3.2395(8) yes O1 N1 . 1.365(8) ? O1 C2 . 1.476(9) ? N1 H1A . 0.80(5) ? N1 H1B . 0.80(5) ? N1 C1 . 1.493(9) ? C2 H2A . 0.9600 ? C2 H2B . 0.9600 ? C2 H2C . 0.9600 ? C1 H1C . 0.9600 ? C1 H1D . 0.9600 ? C1 H1E . 0.9600 ? 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 H1A Br1 3_445 0.80 2.58 3.358(6) 164.7 yes N1 H1B Br1 . 0.80 2.58 3.358(6) 164.9 yes C1 H1D Br2 . 0.96 3.16 3.778(9) 123.3 yes C2 H2B Br1 . 0.96 3.04 3.818(8) 139.4 yes C2 H2C Br1 3_445 0.96 3.09 3.803(9) 131.9 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 C2 O1 N1 C1 . . . . 179.7(6) ?