#------------------------------------------------------------------------------ #$Date: 2020-05-05 20:21:27 +0300 (Tue, 05 May 2020) $ #$Revision: 251746 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558002.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1558002 loop_ _publ_author_name 'Ahmadi, Mohsen' 'Correia, Jevy' 'Chrysochos, Nicolas' 'Schulzke, Carola' _publ_section_title ; A Mixed-Valence Tetra-Nuclear Nickel Dithiolene Complex: Synthesis, Crystal Structure, and the Lability of Its Nickel Sulfur Bonds ; _journal_issue 4 _journal_name_full Inorganics _journal_page_first 27 _journal_paper_doi 10.3390/inorganics8040027 _journal_volume 8 _journal_year 2020 _chemical_formula_moiety 'C12 H10 O3 S2' _chemical_formula_sum 'C12 H10 O3 S2' _chemical_formula_weight 266.32 _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 _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 107.77(3) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 30.240(6) _cell_length_b 3.9413(8) _cell_length_c 20.418(4) _cell_measurement_reflns_used 8779 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 51.4 _cell_measurement_theta_min 6.3 _cell_volume 2317.4(9) _computing_cell_refinement 'X-Area by STOE & Cie GmbH 2010' _computing_data_collection 'X-Area by STOE & Cie GmbH 2010' _computing_data_reduction 'X-Area by STOE & Cie GmbH 2010' _computing_molecular_graphics 'XP Version 5.1 by Bruker AXS 1998' _computing_publication_material 'CIFTAB (Sheldrick, 2013)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_structure_solution 'SHELXT-2014 (Sheldrick, 2013)' _diffrn_ambient_temperature 170(2) _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_device_type 'STOE IPDS2T' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1321 _diffrn_reflns_av_unetI/netI 0.0997 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -36 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 7984 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.678 _diffrn_reflns_theta_min 3.994 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 0.451 _exptl_absorpt_correction_T_max 0.8861 _exptl_absorpt_correction_T_min 0.3773 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'face indexed' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.527 _exptl_crystal_description needle _exptl_crystal_F_000 1104 _exptl_crystal_size_max 0.495 _exptl_crystal_size_mid 0.174 _exptl_crystal_size_min 0.043 _refine_diff_density_max 0.281 _refine_diff_density_min -0.378 _refine_diff_density_rms 0.077 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.940 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 155 _refine_ls_number_reflns 2175 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.940 _refine_ls_R_factor_all 0.0944 _refine_ls_R_factor_gt 0.0501 _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^)+(0.0583P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1103 _refine_ls_wR_factor_ref 0.1292 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1364 _reflns_number_total 2175 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file mac45a.cif _cod_data_source_block MAC45a _cod_original_cell_volume 2317.5(9) _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1558002 _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 0.808 _shelx_estimated_absorpt_t_max 0.981 _shelxl_version_number 2013-3 _shelx_res_file ; TITL MAC45a in C2/c CELL 0.71073 30.2403 3.9413 20.4183 90.000 107.770 90.000 ZERR 8.00 0.0060 0.0008 0.0041 0.000 0.030 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H O S UNIT 96 80 24 16 MERG 2 FMAP 2 PLAN -5 SIZE 0.495 0.174 0.043 TEMP -103 ACTA BOND $H LIST 6 L.S. 24 WGHT 0.058300 FVAR 0.27364 S1 4 0.588815 0.352895 0.342351 11.00000 0.03929 0.03957 = 0.03658 -0.00260 0.01271 0.00149 S2 4 0.684698 0.265751 0.431662 11.00000 0.03686 0.03562 = 0.04101 -0.00103 0.01648 0.00378 O1 3 0.655816 0.084006 0.301059 11.00000 0.05352 0.06305 = 0.04573 -0.00961 0.01940 0.00330 O2 3 0.565478 0.776374 0.501514 11.00000 0.04122 0.04901 = 0.04153 -0.00993 0.01430 0.00952 O3 3 0.524739 0.653730 0.392488 11.00000 0.03345 0.04528 = 0.04094 -0.00484 0.01178 0.00585 C1 1 0.645211 0.212194 0.348595 11.00000 0.04996 0.03548 = 0.03801 -0.00174 0.01939 0.00056 C2 1 0.601629 0.482671 0.428420 11.00000 0.03756 0.02780 = 0.03779 -0.00071 0.01689 -0.00223 C3 1 0.645432 0.435232 0.470353 11.00000 0.03374 0.02508 = 0.03757 0.00181 0.01671 -0.00397 C4 1 0.563114 0.653209 0.446620 11.00000 0.03251 0.02522 = 0.04226 0.00408 0.01134 -0.00001 C5 1 0.484194 0.827802 0.400644 11.00000 0.03421 0.04384 = 0.05414 0.00136 0.01855 0.00700 AFIX 23 H5A 2 0.494055 1.029497 0.430433 11.00000 -1.20000 H5B 2 0.466918 0.674361 0.422500 11.00000 -1.20000 AFIX 0 C6 1 0.454016 0.932784 0.331661 11.00000 0.04483 0.04541 = 0.05927 0.00215 0.01136 0.00773 AFIX 137 H6A 2 0.471884 1.074070 0.309327 11.00000 -1.50000 H6B 2 0.427577 1.062747 0.336557 11.00000 -1.50000 H6C 2 0.442664 0.730846 0.303554 11.00000 -1.50000 AFIX 0 C7 1 0.665484 0.503470 0.544734 11.00000 0.03465 0.02756 = 0.03575 0.00213 0.01366 0.00333 C8 1 0.708303 0.663786 0.569552 11.00000 0.03689 0.02995 = 0.03852 0.00117 0.01524 0.00360 AFIX 43 H8 2 0.724052 0.736151 0.538248 11.00000 -1.20000 AFIX 0 C9 1 0.728386 0.719598 0.639652 11.00000 0.03640 0.03544 = 0.04445 0.00032 0.01204 -0.00277 AFIX 43 H9 2 0.757923 0.825593 0.656286 11.00000 -1.20000 AFIX 0 C10 1 0.704904 0.619148 0.684928 11.00000 0.04413 0.03771 = 0.03772 0.00344 0.00877 0.00743 AFIX 43 H10 2 0.717787 0.664759 0.732669 11.00000 -1.20000 AFIX 0 C11 1 0.662733 0.452539 0.660945 11.00000 0.04217 0.03841 = 0.03946 0.00443 0.01807 0.00268 AFIX 43 H11 2 0.647228 0.380175 0.692556 11.00000 -1.20000 AFIX 0 C12 1 0.642921 0.390261 0.591465 11.00000 0.03750 0.03241 = 0.04207 0.00109 0.01618 0.00030 AFIX 43 H12 2 0.614271 0.271815 0.575475 11.00000 -1.20000 AFIX 0 HKLF 4 REM MAC45a in C2/c REM R1 = 0.0501 for 1364 Fo > 4sig(Fo) and 0.0944 for all 2175 data REM 155 parameters refined using 0 restraints END WGHT 0.0575 0.0000 REM Highest difference peak 0.281, deepest hole -0.378, 1-sigma level 0.077 Q1 1 0.6154 0.1361 0.5691 11.00000 0.05 0.28 Q2 1 0.4999 0.8667 0.2888 11.00000 0.05 0.28 Q3 1 0.6038 0.9245 0.5122 11.00000 0.05 0.28 Q4 1 0.7178 0.2398 0.4699 11.00000 0.05 0.28 Q5 1 0.5524 0.1545 0.3076 11.00000 0.05 0.27 ; _shelx_res_checksum 39596 _shelx_hkl_file ; 6 0 0 843.59 23.16 0 -6 0 0 646.23 19.09 0 -6 0 0 803.29 23.13 0 6 0 0 800.63 23.02 0 -8 0 0 1515.59 25.52 0 8 0 0 1497.64 25.23 0 8 0 0 1457.50 25.03 0 10 0 0 58.53 13.23 0 10 0 0 53.84 12.10 0 -10 0 0 40.67 14.15 0 -12 0 0 395.68 16.38 0 12 0 0 549.53 17.03 0 12 0 0 531.36 16.20 0 14 0 0 145.56 13.26 0 14 0 0 151.86 14.04 0 -14 0 0 129.37 11.39 0 -16 0 0 446.21 14.94 0 16 0 0 513.41 14.77 0 16 0 0 428.68 15.03 0 -18 0 0 219.09 12.85 0 18 0 0 157.67 11.01 0 18 0 0 156.25 10.02 0 -20 0 0 21.67 11.82 0 20 0 0 12.74 12.50 0 -22 0 0 26.18 11.56 0 22 0 0 9.22 13.91 0 -24 0 0 235.71 13.97 0 24 0 0 235.69 14.17 0 -26 0 0 27.84 12.53 0 26 0 0 28.89 11.13 0 -28 0 0 8.34 12.89 0 28 0 0 26.11 12.92 0 -30 0 0 63.36 13.22 0 30 0 0 24.06 12.61 0 32 0 0 38.96 14.50 0 -32 0 0 27.61 14.38 0 -34 0 0 25.98 15.57 0 34 0 0 26.06 15.64 0 1 -1 0 1165.36 29.85 0 -3 -1 0 1646.41 23.84 0 3 -1 0 1769.80 35.76 0 5 -1 0 47.06 19.15 0 -5 1 0 48.76 22.84 0 -5 -1 0 38.40 10.95 0 7 -1 0 102.73 22.84 0 -7 -1 0 117.19 13.94 0 -7 1 0 130.24 22.85 0 -9 1 0 76.78 18.62 0 9 -1 0 64.71 18.94 0 -9 -1 0 69.97 12.71 0 -9 -1 0 55.82 21.31 0 11 -1 0 173.31 17.55 0 -11 -1 0 175.38 18.90 0 -11 1 0 170.36 18.80 0 -11 -1 0 218.85 12.70 0 -13 -1 0 31.40 15.83 0 13 -1 0 43.92 15.56 0 -13 1 0 43.55 15.49 0 13 -1 0 46.10 8.49 0 -13 -1 0 53.91 9.30 0 -15 -1 0 81.96 10.65 0 -15 -1 0 51.71 12.75 0 -15 1 0 70.92 15.90 0 15 -1 0 60.01 14.00 0 15 -1 0 53.96 8.07 0 17 -1 0 253.66 11.26 0 -17 -1 0 241.81 11.19 0 -17 -1 0 206.65 16.09 0 17 -1 0 200.21 16.75 0 -17 1 0 230.91 16.65 0 19 -1 0 3.80 10.99 0 -19 1 0 2.63 14.14 0 19 -1 0 7.56 13.50 0 -19 -1 0 -5.79 11.38 0 21 -1 0 -3.56 11.32 0 -21 -1 0 8.69 13.23 0 21 -1 0 -21.92 11.51 0 -21 1 0 9.24 13.63 0 -23 -1 0 5.94 12.80 0 -23 1 0 1.17 13.93 0 23 -1 0 -1.57 10.70 0 -25 -1 0 19.63 10.33 0 -25 1 0 4.76 14.44 0 25 -1 0 19.34 12.24 0 -27 1 0 53.81 15.60 0 -27 -1 0 50.07 12.63 0 27 -1 0 44.59 13.22 0 -29 -1 0 8.62 13.35 0 -29 1 0 -11.18 15.07 0 29 -1 0 14.59 11.93 0 -31 -1 0 3.34 13.56 0 31 -1 0 17.21 12.22 0 -31 1 0 6.38 16.85 0 33 -1 0 20.72 13.92 0 -33 1 0 19.81 18.53 0 -33 -1 0 20.49 11.52 0 0 -2 0 594.03 16.72 0 0 -2 0 512.65 17.97 0 -2 -2 0 21.96 12.51 0 2 -2 0 32.54 12.76 0 -4 -2 0 319.53 13.68 0 4 -2 0 287.29 16.62 0 -6 -2 0 60.66 9.54 0 6 -2 0 47.79 14.45 0 -8 -2 0 365.76 11.12 0 8 -2 0 336.48 19.86 0 10 -2 0 168.70 19.91 0 -10 -2 0 217.89 11.65 0 12 -2 0 4.26 20.24 0 -12 -2 0 0.78 10.97 0 -12 -2 0 3.86 19.42 0 -14 -2 0 1.39 19.25 0 -14 2 0 -0.14 21.89 0 14 -2 0 2.01 21.58 0 -14 -2 0 -2.52 9.06 0 16 -2 0 245.00 9.95 0 -16 2 0 344.27 30.83 0 -16 -2 0 319.08 11.03 0 16 -2 0 242.53 26.25 0 -16 -2 0 227.68 20.20 0 -18 2 0 135.47 28.58 0 -18 -2 0 87.64 16.53 0 18 -2 0 80.30 10.78 0 -18 -2 0 56.01 10.55 0 20 -2 0 147.90 9.46 0 -20 -2 0 166.96 9.96 0 -20 2 0 152.61 28.69 0 -20 -2 0 112.63 17.92 0 -22 -2 0 48.20 16.35 0 -22 2 0 86.25 26.40 0 -22 -2 0 70.42 9.38 0 22 -2 0 68.25 10.48 0 -24 2 0 149.59 28.20 0 -24 -2 0 185.67 10.23 0 24 -2 0 156.28 9.63 0 -26 2 0 2.79 26.26 0 26 -2 0 4.77 9.32 0 -26 -2 0 5.60 11.71 0 28 -2 0 -5.24 11.94 0 -28 -2 0 38.53 13.10 0 -28 2 0 -0.90 29.44 0 -30 -2 0 54.05 14.19 0 30 -2 0 50.90 13.52 0 -30 2 0 27.16 29.82 0 -1 -3 0 102.83 12.57 0 1 -3 0 116.85 12.69 0 -1 -3 0 96.06 12.10 0 1 -3 0 96.00 13.32 0 -3 -3 0 5.51 12.28 0 -3 -3 0 10.55 10.94 0 3 -3 0 3.12 12.83 0 3 -3 0 6.54 13.38 0 5 -3 0 13.16 13.72 0 -5 -3 0 -3.49 12.42 0 -5 -3 0 6.96 11.83 0 5 -3 0 -5.49 12.55 0 -7 -3 0 431.30 13.55 0 7 -3 0 326.73 17.63 0 -7 -3 0 355.07 12.55 0 7 -3 0 404.02 16.41 0 -9 -3 0 48.53 12.84 0 9 -3 0 23.81 17.51 0 9 -3 0 32.60 15.44 0 11 -3 0 13.66 17.10 0 -11 -3 0 19.09 10.43 0 11 -3 0 15.89 19.21 0 -13 -3 0 -6.10 11.96 0 13 -3 0 4.50 23.37 0 13 -3 0 1.14 22.75 0 -15 -3 0 8.33 9.49 0 -15 -3 0 -3.80 21.80 0 -17 -3 0 54.14 21.44 0 17 -3 0 69.41 10.97 0 -17 -3 0 68.04 9.77 0 -19 -3 0 14.71 12.18 0 19 -3 0 44.62 9.59 0 -19 -3 0 38.25 20.26 0 21 -3 0 17.58 9.26 0 -21 -3 0 32.32 11.23 0 -21 -3 0 15.31 20.12 0 -23 -3 0 17.90 10.06 0 23 -3 0 10.25 10.74 0 25 -3 0 -13.20 12.28 0 -25 -3 0 5.34 10.74 0 -27 -3 0 -11.78 11.21 0 0 -4 0 8.45 13.28 0 0 -4 0 5.49 12.25 0 2 -4 0 72.83 14.28 0 2 -4 0 61.24 15.29 0 -2 -4 0 72.96 13.65 0 -2 -4 0 87.15 14.21 0 4 -4 0 -6.85 13.22 0 4 -4 0 9.90 13.26 0 -4 -4 0 -5.22 11.69 0 -4 -4 0 5.35 12.79 0 6 -4 0 64.95 14.32 0 -6 -4 0 100.51 11.72 0 6 -4 0 71.10 14.02 0 -6 -4 0 79.10 11.22 0 8 -4 0 26.86 14.56 0 -8 -4 0 3.93 11.06 0 8 -4 0 18.05 15.41 0 -8 -4 0 14.56 12.12 0 -10 -4 0 21.58 11.71 0 10 -4 0 1.52 17.86 0 10 -4 0 2.22 17.14 0 -10 -4 0 22.22 10.84 0 -12 -4 0 -4.13 10.89 0 12 -4 0 3.76 20.54 0 12 -4 0 5.43 21.45 0 -12 -4 0 -8.11 13.62 0 14 -4 0 65.18 10.70 0 -14 -4 0 36.42 11.98 0 -14 -4 0 60.59 14.09 0 -16 -4 0 22.90 25.83 0 16 -4 0 45.79 10.69 0 -16 -4 0 47.28 13.86 0 -16 -4 0 64.53 12.31 0 18 -4 0 9.51 12.16 0 -18 -4 0 26.81 14.85 0 -18 -4 0 10.81 29.82 0 -18 -4 0 8.61 13.39 0 -33 -1 1 63.37 12.88 0 33 -1 -1 35.73 12.27 0 -33 1 1 30.00 18.82 0 31 -1 -1 56.24 13.83 0 -31 1 1 93.36 18.72 0 -31 -1 1 49.25 14.73 0 -29 -1 1 32.11 13.56 0 -29 1 1 28.87 15.70 0 29 -1 -1 -8.97 12.82 0 -27 -1 1 104.23 11.33 0 -27 1 1 110.46 15.94 0 27 -1 -1 60.71 12.30 0 25 -1 -1 4.12 12.32 0 -25 -1 1 14.16 12.25 0 -25 1 1 18.61 14.18 0 -23 1 1 659.91 20.00 0 -23 -1 1 628.07 13.97 0 23 -1 -1 587.62 16.18 0 -21 -1 1 12.77 12.63 0 21 -1 -1 15.72 12.25 0 -21 1 1 -3.46 14.75 0 -21 -1 1 5.26 11.43 0 -19 -1 1 409.26 14.12 0 -19 1 1 441.43 19.44 0 19 -1 -1 399.06 12.74 0 -19 -1 1 415.70 15.19 0 -17 1 1 7.37 13.77 0 -17 -1 1 10.69 9.63 0 -17 -1 1 -3.93 12.67 0 17 -1 -1 -3.63 8.48 0 -15 1 1 54.21 15.78 0 15 -1 -1 56.63 8.54 0 -15 -1 1 46.76 14.05 0 -15 -1 1 56.37 8.83 0 13 -1 -1 1188.81 29.85 0 13 -1 -1 1161.55 16.58 0 -13 1 1 1184.18 32.94 0 -13 -1 1 1101.67 22.65 0 -13 -1 1 1189.93 15.76 0 -11 1 1 272.79 25.18 0 11 -1 -1 246.95 23.52 0 11 -1 -1 236.85 11.89 0 -11 -1 1 266.65 18.29 0 -11 -1 1 270.65 11.49 0 -9 -1 1 4.56 10.36 0 9 -1 -1 7.57 25.07 0 -9 -1 1 4.07 19.75 0 -9 1 1 9.44 24.99 0 9 -1 -1 12.72 9.17 0 -7 -1 1 173.36 12.53 0 7 -1 -1 155.63 41.15 0 5 -1 -1 2692.94 59.09 0 3 -1 -1 1317.57 34.40 0 1 -1 -1 874.20 24.86 0 -1 -1 1 770.90 20.76 0 -1 1 -1 62.01 17.46 0 1 -1 1 71.33 16.39 0 -1 -1 -1 69.56 13.72 0 -3 1 -1 2519.92 41.41 0 3 -1 1 2613.53 36.38 0 3 1 1 2698.85 29.39 0 -3 -1 -1 2745.94 29.11 0 5 -1 1 2541.29 38.82 0 -5 -1 -1 2468.84 25.52 0 5 1 1 2179.62 23.39 0 -5 1 -1 2545.24 38.98 0 -7 1 -1 1083.13 28.74 0 -7 -1 -1 1101.77 18.66 0 -7 -1 -1 784.43 33.24 0 7 1 1 1096.74 18.76 0 7 -1 1 913.74 29.58 0 9 -1 1 125.09 18.13 0 -9 1 -1 172.47 16.35 0 9 1 1 175.76 12.71 0 -9 -1 -1 129.93 21.03 0 -9 -1 -1 174.12 12.37 0 11 1 1 130.59 10.23 0 -11 -1 -1 113.82 18.19 0 11 -1 1 135.60 15.09 0 -11 1 -1 149.11 16.97 0 -11 -1 -1 165.62 11.99 0 -13 1 -1 247.65 16.32 0 13 -1 1 200.09 15.53 0 -13 -1 -1 198.90 15.66 0 13 1 1 190.98 9.98 0 -13 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31.56 10.79 0 -5 -1 -14 18.17 10.39 0 5 -1 14 9.74 11.95 0 -7 1 -14 65.20 10.36 0 7 1 14 78.89 10.69 0 -7 -1 -14 54.23 8.56 0 7 -1 14 51.05 9.71 0 -9 1 -14 -4.86 10.29 0 -9 -1 -14 1.84 9.50 0 9 1 14 3.57 9.64 0 9 -1 14 3.81 11.12 0 -11 1 -14 -7.48 11.21 0 -11 -1 -14 4.71 10.28 0 11 1 14 5.32 8.89 0 11 -1 14 14.40 10.54 0 -13 1 -14 8.25 9.35 0 -13 -1 -14 9.88 9.90 0 13 1 14 0.99 8.49 0 13 -1 14 0.53 9.67 0 -15 1 -14 8.65 10.05 0 15 -1 14 15.03 11.37 0 -15 -1 -14 7.07 10.25 0 15 1 14 -11.91 10.46 0 17 1 14 -8.17 10.60 0 17 1 14 -4.35 15.89 0 -17 1 -14 3.79 10.89 0 17 -1 14 15.67 12.60 0 -17 -1 -14 -7.21 9.55 0 19 1 14 6.77 16.19 0 19 1 14 -5.98 10.32 0 -19 1 -14 3.08 12.64 0 19 -1 14 23.85 12.13 0 -19 -1 -14 4.10 9.87 0 21 1 14 -0.16 18.07 0 -21 1 -14 9.15 11.29 0 21 1 14 -7.22 12.68 0 -21 -1 -14 3.35 11.46 0 21 -1 14 -3.20 11.87 0 -30 -2 14 13.30 12.55 0 -30 -2 14 25.63 13.75 0 -28 -2 14 -14.40 12.61 0 -28 -2 14 -1.58 11.86 0 -26 2 14 16.10 11.09 0 -26 -2 14 10.32 12.28 0 -26 2 14 2.22 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-22 0 20 70.47 13.38 0 -22 0 20 38.45 13.32 0 22 0 -20 98.14 12.58 0 -20 0 20 142.64 13.64 0 -20 0 20 50.07 15.14 0 20 0 -20 130.10 10.36 0 -18 0 20 19.06 12.84 0 -18 0 20 27.71 14.12 0 18 0 -20 -1.66 11.86 0 -16 0 20 204.15 11.95 0 -16 0 20 50.86 14.58 0 16 0 -20 152.70 13.96 0 -14 0 20 1.54 11.74 0 14 0 -20 9.70 9.72 0 -12 0 20 10.28 9.71 0 12 0 -20 0.11 9.39 0 -10 0 20 9.69 11.46 0 10 0 -20 12.15 10.91 0 -8 0 20 108.43 12.10 0 8 0 -20 62.29 9.63 0 -6 0 20 74.71 11.94 0 6 0 -20 39.07 10.45 0 -4 0 20 -3.89 10.76 0 4 0 -20 -12.34 8.39 0 -2 0 20 6.46 10.57 0 2 0 -20 5.56 8.96 0 0 0 -20 50.32 9.02 0 0 0 20 47.19 11.06 0 -2 0 -20 302.68 12.66 0 2 0 20 383.55 13.67 0 -4 0 -20 4.06 9.07 0 4 0 20 -17.55 10.83 0 6 0 20 17.66 11.09 0 -6 0 -20 7.00 10.36 0 8 0 20 13.01 11.78 0 -8 0 -20 -3.54 9.24 0 -10 0 -20 20.30 11.49 0 10 0 20 73.96 12.31 0 -27 -1 20 -2.57 12.72 0 -27 1 20 19.79 15.04 0 -27 -1 20 -7.19 14.03 0 27 -1 -20 13.04 13.94 0 -27 1 20 18.75 16.30 0 -25 -1 20 -8.39 12.20 0 -25 1 20 15.99 13.34 0 -25 -1 20 12.78 13.10 0 25 1 -20 15.09 13.18 0 -25 1 20 -3.68 15.48 0 25 -1 -20 -9.99 12.71 0 -23 -1 20 8.57 12.89 0 -23 1 20 1.79 11.24 0 -23 -1 20 -1.39 11.23 0 23 1 -20 8.26 13.12 0 -23 1 20 6.37 14.41 0 23 -1 -20 12.82 12.22 0 -21 -1 20 6.68 12.52 0 -21 1 20 -0.32 14.11 0 21 1 -20 -0.27 12.25 0 -21 1 20 2.61 14.11 0 21 -1 -20 -9.23 12.11 0 -19 -1 20 -3.69 12.94 0 -19 1 20 5.78 14.10 0 19 1 -20 -10.78 11.58 0 -19 1 20 10.34 13.31 0 19 -1 -20 15.11 12.68 0 -17 -1 20 17.23 10.47 0 -17 1 20 1.44 13.73 0 17 1 -20 2.28 9.53 0 -17 1 20 -3.02 12.59 0 17 -1 -20 10.96 10.39 0 -15 -1 20 26.68 9.97 0 -15 1 20 -6.27 14.92 0 15 1 -20 1.57 11.73 0 -15 1 20 22.13 12.41 0 15 -1 -20 26.82 10.11 0 -13 -1 20 6.18 10.98 0 -13 1 20 -4.58 13.63 0 13 1 -20 22.08 9.41 0 -13 1 20 15.52 11.97 0 13 -1 -20 12.58 10.48 0 -11 -1 20 -5.45 11.10 0 -11 1 20 -6.93 14.04 0 11 1 -20 4.77 11.80 0 -11 1 20 3.32 9.90 0 11 -1 -20 -3.29 8.78 0 -9 -1 20 11.68 10.29 0 -9 1 20 14.48 11.50 0 9 1 -20 3.55 10.22 0 -9 1 20 19.95 12.20 0 9 -1 -20 0.85 10.19 0 7 -1 -20 6.21 10.57 0 -7 -1 20 -6.56 9.02 0 -7 1 20 -1.10 14.34 0 7 1 -20 -2.07 10.17 0 -7 1 20 -11.39 10.33 0 5 -1 -20 22.63 11.52 0 -5 1 20 3.42 14.89 0 -5 -1 20 20.86 10.11 0 5 1 -20 0.82 10.77 0 -5 1 20 15.06 12.56 0 3 -1 -20 1.29 10.70 0 -3 -1 20 -12.37 10.86 0 3 1 -20 19.55 8.67 0 -3 1 20 15.88 10.29 0 -1 1 20 20.12 12.16 0 1 -1 -20 0.97 10.71 0 -1 -1 20 7.22 10.46 0 1 1 -20 13.73 10.55 0 1 1 20 11.42 10.25 0 -1 -1 -20 19.84 9.53 0 1 -1 20 13.97 9.34 0 -1 1 -20 14.21 9.10 0 -3 -1 -20 59.21 10.76 0 3 1 20 55.66 12.07 0 3 -1 20 40.03 11.98 0 -3 1 -20 33.08 9.83 0 -5 -1 -20 27.16 10.25 0 5 1 20 -10.39 9.84 0 5 -1 20 14.78 11.42 0 -5 1 -20 -7.27 11.95 0 -7 -1 -20 -0.87 10.82 0 7 1 20 -5.62 11.22 0 7 -1 20 13.92 10.62 0 -7 1 -20 2.77 10.88 0 -9 -1 -20 33.44 11.03 0 9 1 20 12.35 10.03 0 9 -1 20 7.52 13.49 0 -9 1 -20 14.46 13.33 0 -24 2 20 5.35 14.39 0 -22 -2 20 3.68 12.41 0 -22 2 20 -7.38 12.52 0 22 2 -20 14.81 11.85 0 22 -2 -20 7.07 15.82 0 -20 -2 20 64.98 11.06 0 -20 2 20 32.89 14.97 0 20 2 -20 84.22 10.92 0 20 -2 -20 98.29 17.75 0 -18 2 20 4.41 15.73 0 -18 -2 20 24.68 10.52 0 -18 2 20 22.00 11.95 0 18 2 -20 12.88 10.30 0 18 -2 -20 11.67 13.18 0 -16 2 20 15.31 14.15 0 -16 -2 20 7.39 9.98 0 -16 2 20 1.80 15.65 0 16 2 -20 9.43 11.29 0 16 -2 -20 8.75 12.71 0 -14 -2 20 36.79 11.93 0 -14 2 20 25.02 14.69 0 -14 2 20 3.59 15.55 0 14 2 -20 41.63 11.04 0 14 -2 -20 23.81 11.55 0 -12 -2 20 -1.31 9.76 0 -12 2 20 13.79 15.36 0 -12 2 20 23.84 13.05 0 12 2 -20 11.26 9.90 0 12 -2 -20 5.84 12.03 0 10 -2 -20 4.10 11.31 0 -10 2 20 10.06 16.95 0 -10 -2 20 -18.30 11.23 0 -10 2 20 10.19 12.80 0 10 2 -20 -8.53 9.41 0 8 -2 -20 -3.93 10.25 0 -8 2 20 17.21 18.01 0 -8 -2 20 -16.83 11.51 0 -8 2 20 13.11 12.69 0 8 2 -20 -8.94 10.77 0 6 -2 -20 74.37 12.39 0 -6 2 20 80.35 21.53 0 -6 -2 20 79.83 11.98 0 -6 2 20 85.60 13.76 0 6 2 -20 86.70 11.62 0 4 -2 -20 -5.97 12.28 0 -4 2 20 1.83 23.87 0 -4 -2 20 -7.06 12.07 0 -4 2 20 -2.45 11.14 0 4 2 -20 -1.98 13.14 0 2 -2 -20 3.20 10.07 0 -2 2 20 6.98 27.45 0 -2 -2 20 0.93 11.24 0 -2 2 20 5.23 11.17 0 2 2 -20 9.36 10.58 0 0 2 20 16.73 34.48 0 0 -2 -20 -2.31 9.61 0 0 -2 20 0.22 10.18 0 0 2 20 -10.72 12.10 0 0 2 -20 -2.59 10.18 0 2 2 20 69.76 31.83 0 -2 -2 -20 93.30 11.28 0 2 -2 20 107.21 13.41 0 2 2 20 99.72 14.33 0 -2 2 -20 60.01 11.53 0 4 2 20 7.18 26.64 0 -4 -2 -20 20.24 12.74 0 4 -2 20 6.69 10.64 0 4 2 20 10.36 13.48 0 -4 2 -20 6.02 11.13 0 -25 -1 21 0.11 12.18 0 -25 1 21 17.88 15.31 0 -25 -1 21 24.80 12.24 0 25 1 -21 3.09 13.44 0 25 -1 -21 14.79 14.26 0 -25 1 21 15.29 16.66 0 -23 -1 21 1.12 13.36 0 -23 1 21 11.14 13.53 0 -23 -1 21 2.36 11.71 0 23 1 -21 2.72 13.07 0 -23 1 21 -5.97 14.57 0 23 -1 -21 -4.52 12.30 0 -21 -1 21 263.49 14.19 0 -21 1 21 102.82 13.85 0 21 1 -21 130.36 14.33 0 -21 1 21 237.01 16.84 0 21 -1 -21 121.00 13.86 0 -19 -1 21 21.25 10.51 0 -19 1 21 11.63 13.95 0 19 1 -21 -4.13 10.31 0 -19 1 21 5.95 13.26 0 19 -1 -21 10.05 13.62 0 -17 -1 21 78.88 12.04 0 -17 1 21 24.80 15.99 0 17 1 -21 43.88 11.84 0 -17 1 21 93.21 12.68 0 17 -1 -21 42.15 12.09 0 -15 -1 21 54.88 11.90 0 -15 1 21 0.48 13.33 0 15 1 -21 24.88 10.16 0 -15 1 21 55.55 11.81 0 15 -1 -21 36.30 11.14 0 -13 -1 21 1.28 10.13 0 -13 1 21 18.77 14.06 0 13 1 -21 -2.22 11.59 0 -13 1 21 -14.37 10.24 0 13 -1 -21 2.92 11.02 0 -11 -1 21 66.65 11.26 0 -11 1 21 26.67 14.73 0 11 1 -21 73.72 11.76 0 -11 1 21 106.67 13.41 0 11 -1 -21 83.90 12.76 0 -9 1 21 27.97 14.08 0 -9 -1 21 65.16 10.83 0 9 1 -21 53.94 10.47 0 -9 1 21 61.04 13.20 0 9 -1 -21 47.28 10.40 0 -7 1 21 17.57 15.05 0 -7 -1 21 35.10 9.49 0 7 1 -21 -2.61 10.90 0 -7 1 21 28.17 10.96 0 7 -1 -21 39.34 11.53 0 5 -1 -21 20.07 11.41 0 -5 1 21 -1.23 15.11 0 -5 -1 21 50.19 9.62 0 5 1 -21 24.45 10.41 0 -5 1 21 61.51 12.70 0 3 -1 -21 37.34 10.04 0 -3 -1 21 68.26 9.40 0 3 1 -21 74.51 10.65 0 -3 1 21 83.26 12.84 0 -1 1 21 23.94 9.99 0 1 -1 -21 5.16 9.13 0 -1 -1 21 17.92 10.65 0 1 1 -21 5.56 9.65 0 1 1 21 121.12 13.85 0 -1 -1 -21 83.50 12.20 0 1 -1 21 121.33 12.35 0 -1 1 -21 95.73 10.24 0 -3 -1 -21 16.95 10.24 0 3 1 21 28.64 10.89 0 3 -1 21 16.90 11.27 0 -3 1 -21 9.10 9.76 0 -5 -1 -21 4.17 11.46 0 5 1 21 6.20 11.98 0 5 -1 21 -2.89 10.64 0 -5 1 -21 17.37 11.67 0 -7 -1 -21 -5.11 9.62 0 7 1 21 1.87 9.82 0 7 -1 21 2.91 12.78 0 -7 1 -21 22.35 10.98 0 -20 2 21 20.61 21.38 0 -20 -2 21 0.21 12.64 0 -20 2 21 -11.07 14.15 0 20 2 -21 -11.93 10.57 0 20 -2 -21 -14.61 17.28 0 -18 2 21 13.40 17.34 0 -18 -2 21 1.42 12.65 0 -18 2 21 18.33 15.31 0 18 2 -21 22.21 10.42 0 18 -2 -21 15.89 14.48 0 -16 2 21 7.43 15.62 0 -16 -2 21 -4.01 12.64 0 -16 2 21 -13.06 13.66 0 16 2 -21 -0.04 10.00 0 16 -2 -21 2.63 11.87 0 -14 2 21 8.10 14.39 0 -14 2 21 51.45 17.10 0 -14 -2 21 15.00 10.49 0 14 2 -21 7.05 10.45 0 14 -2 -21 24.57 12.13 0 -12 2 21 30.80 15.70 0 -12 2 21 12.33 14.36 0 -12 -2 21 16.64 11.37 0 12 2 -21 7.38 11.59 0 12 -2 -21 3.42 11.55 0 10 -2 -21 48.11 12.55 0 -10 2 21 48.73 18.60 0 -10 -2 21 63.17 10.74 0 -10 2 21 94.07 15.34 0 10 2 -21 65.21 12.53 0 8 -2 -21 1.94 11.54 0 -8 2 21 -6.62 18.97 0 -8 2 21 -1.63 12.13 0 -8 -2 21 0.16 11.44 0 8 2 -21 22.49 9.90 0 6 -2 -21 36.56 11.22 0 -6 2 21 9.08 22.40 0 -6 -2 21 54.95 12.12 0 -6 2 21 49.87 13.19 0 6 2 -21 30.37 12.50 0 4 -2 -21 4.98 11.99 0 -4 2 21 12.42 23.82 0 -4 -2 21 20.32 12.49 0 -4 2 21 16.93 12.56 0 4 2 -21 -0.33 13.36 0 2 -2 -21 7.11 11.20 0 -2 2 21 14.47 30.05 0 -2 -2 21 -10.19 13.08 0 -2 2 21 -6.72 10.98 0 2 2 -21 -1.18 11.06 0 0 -2 -21 17.45 12.45 0 0 2 21 2.86 36.68 0 0 -2 21 -6.80 10.70 0 0 2 21 -17.60 13.36 0 0 2 -21 -6.70 11.11 0 2 2 21 3.77 30.07 0 2 2 21 17.49 13.08 0 -2 2 -21 17.08 12.55 0 -26 0 22 10.25 13.68 0 -26 0 22 -29.72 12.01 0 -24 0 22 -17.16 14.15 0 -24 0 22 4.94 14.54 0 24 0 -22 7.80 12.98 0 -22 0 22 75.14 12.02 0 -22 0 22 35.54 13.29 0 22 0 -22 53.00 11.76 0 -20 0 22 9.23 11.78 0 -20 0 22 11.01 11.82 0 20 0 -22 15.34 12.80 0 -18 0 22 58.12 14.70 0 -18 0 22 187.95 13.21 0 18 0 -22 107.42 14.48 0 -16 0 22 9.89 13.84 0 -16 0 22 5.62 11.88 0 16 0 -22 34.71 13.81 0 -14 0 22 51.45 12.61 0 14 0 -22 51.63 10.72 0 -12 0 22 30.34 11.98 0 12 0 -22 26.02 11.76 0 -10 0 22 76.29 10.54 0 10 0 -22 63.91 9.93 0 -8 0 22 21.10 11.37 0 8 0 -22 7.90 9.41 0 -6 0 22 -5.75 12.64 0 6 0 -22 -0.68 9.33 0 -4 0 22 31.14 9.70 0 4 0 -22 15.77 10.91 0 -2 0 22 -1.20 9.34 0 2 0 -22 5.91 8.75 0 0 0 22 116.76 12.31 0 0 0 -22 128.40 10.66 0 -2 0 -22 4.41 9.44 0 2 0 22 17.03 11.80 0 -4 0 -22 31.82 12.45 0 4 0 22 44.58 12.24 0 6 0 22 -4.47 10.53 0 -6 0 -22 0.41 9.83 0 -23 -1 22 10.87 12.00 0 -23 1 22 8.49 12.96 0 -23 -1 22 -4.45 11.85 0 23 1 -22 -7.90 14.04 0 23 -1 -22 12.58 12.99 0 -23 1 22 -3.10 15.69 0 -21 -1 22 -8.42 13.01 0 -21 1 22 -11.10 14.92 0 21 1 -22 -11.31 13.09 0 -21 1 22 -3.00 15.99 0 21 -1 -22 -2.80 12.25 0 -19 -1 22 8.84 12.58 0 -19 1 22 -10.97 15.44 0 19 1 -22 -5.51 12.16 0 -19 1 22 3.75 15.10 0 19 -1 -22 -12.75 14.61 0 -17 -1 22 4.97 11.92 0 -17 1 22 -6.60 14.21 0 17 1 -22 12.53 10.31 0 -17 1 22 9.43 14.44 0 17 -1 -22 -4.59 12.59 0 -15 -1 22 7.83 11.37 0 -15 1 22 17.97 12.30 0 15 1 -22 17.98 12.30 0 -15 1 22 5.16 13.41 0 15 -1 -22 1.35 10.85 0 -13 1 22 15.83 15.07 0 -13 -1 22 -0.00 11.58 0 13 1 -22 26.42 11.02 0 -13 1 22 1.13 13.36 0 13 -1 -22 2.91 9.87 0 -11 1 22 11.43 14.79 0 -11 -1 22 67.84 10.05 0 11 1 -22 43.91 11.65 0 -11 1 22 55.89 14.23 0 11 -1 -22 40.26 12.90 0 -9 1 22 -15.70 15.15 0 -9 -1 22 2.15 11.28 0 9 1 -22 -2.52 10.54 0 -9 1 22 -2.93 13.36 0 9 -1 -22 3.46 10.13 0 -7 1 22 7.61 14.27 0 -7 -1 22 0.57 9.72 0 7 1 -22 -4.23 10.59 0 -7 1 22 8.50 10.93 0 7 -1 -22 16.30 11.27 0 5 -1 -22 12.42 9.74 0 -5 1 22 4.60 13.79 0 -5 -1 22 14.28 9.40 0 5 1 -22 -0.60 9.10 0 -5 1 22 -7.96 10.81 0 -3 1 22 18.32 12.42 0 3 -1 -22 -0.95 11.45 0 -3 -1 22 -3.08 9.62 0 3 1 -22 -4.70 10.90 0 -1 1 22 16.65 11.97 0 1 -1 -22 -2.71 11.00 0 -1 -1 22 -19.79 9.92 0 1 1 -22 -6.93 11.52 0 -1 -1 -22 20.43 11.67 0 1 1 22 7.33 11.37 0 1 -1 22 12.91 10.19 0 -1 1 -22 33.99 11.24 0 -3 -1 -22 5.60 11.85 0 3 1 22 3.31 12.84 0 3 -1 22 -2.10 10.18 0 -3 1 -22 0.33 9.84 0 -16 2 22 9.25 15.56 0 -16 2 22 35.20 16.32 0 -16 -2 22 39.57 10.90 0 16 2 -22 10.29 12.07 0 16 -2 -22 23.15 12.87 0 -14 2 22 15.37 15.59 0 -14 2 22 8.53 16.92 0 -14 -2 22 29.32 12.37 0 14 2 -22 -2.66 13.05 0 14 -2 -22 28.52 13.37 0 -12 2 22 -5.77 16.84 0 -12 2 22 9.32 13.91 0 -12 -2 22 -16.38 11.99 0 12 2 -22 -3.71 10.70 0 12 -2 -22 7.66 12.93 0 -10 2 22 20.66 18.75 0 -10 2 22 23.45 14.43 0 -10 -2 22 27.01 10.49 0 10 2 -22 26.52 12.02 0 10 -2 -22 18.55 10.81 0 8 -2 -22 28.94 12.35 0 -8 2 22 10.30 21.09 0 -8 2 22 27.25 13.33 0 -8 -2 22 12.48 10.20 0 8 2 -22 7.44 10.53 0 6 -2 -22 5.09 12.03 0 -6 2 22 6.07 24.20 0 -6 2 22 6.64 12.45 0 -6 -2 22 7.19 12.54 0 6 2 -22 32.77 12.37 0 4 -2 -22 -3.34 10.59 0 -4 2 22 3.68 25.64 0 -4 -2 22 5.82 12.70 0 -4 2 22 8.87 14.10 0 4 2 -22 -9.69 13.63 0 -21 -1 23 -8.09 11.90 0 -21 1 23 6.04 16.31 0 -21 1 23 3.20 16.06 0 -19 -1 23 25.93 11.93 0 -19 1 23 8.30 14.33 0 19 1 -23 17.35 12.42 0 -19 1 23 4.13 15.07 0 19 -1 -23 3.93 16.06 0 -17 -1 23 8.96 11.44 0 -17 1 23 7.10 12.53 0 17 1 -23 -1.53 13.51 0 -17 1 23 9.39 13.35 0 17 -1 -23 -7.26 12.43 0 -15 1 23 2.73 13.62 0 -15 -1 23 14.59 11.18 0 15 1 -23 -3.58 12.14 0 -15 1 23 -9.08 13.38 0 15 -1 -23 9.40 12.10 0 -13 1 23 9.41 15.16 0 -13 -1 23 11.07 13.35 0 13 1 -23 33.68 10.58 0 -13 1 23 35.22 13.30 0 13 -1 -23 12.22 11.73 0 -11 1 23 -4.08 15.76 0 -11 -1 23 16.72 10.39 0 11 1 -23 9.05 11.73 0 -11 1 23 4.89 13.79 0 11 -1 -23 -0.31 10.24 0 -9 1 23 24.53 16.55 0 -9 -1 23 68.22 12.12 0 9 1 -23 52.84 12.16 0 -9 1 23 56.14 14.32 0 9 -1 -23 67.35 12.12 0 -7 1 23 3.21 16.07 0 -7 -1 23 -8.85 9.83 0 7 1 -23 2.91 9.81 0 -7 1 23 -1.80 11.12 0 7 -1 -23 2.53 10.19 0 -5 1 23 13.95 15.50 0 -5 -1 23 6.79 11.63 0 5 1 -23 1.46 12.20 0 -5 1 23 23.39 11.70 0 5 -1 -23 5.19 11.78 0 3 -1 -23 1.45 10.30 0 -3 1 23 -14.80 12.69 0 -3 -1 23 -3.95 12.29 0 3 1 -23 -4.17 11.25 0 1 -1 -23 109.49 13.16 0 -1 1 23 117.84 14.79 0 -1 -1 23 122.66 13.30 0 1 1 -23 84.10 12.18 0 -18 0 24 -0.07 14.29 0 -18 0 24 25.85 12.41 0 18 0 -24 9.62 12.39 0 -16 0 24 -27.54 14.91 0 -16 0 24 -3.15 12.32 0 16 0 -24 30.46 14.80 0 -14 0 24 137.52 12.75 0 14 0 -24 87.04 13.37 0 -12 0 24 71.13 13.17 0 12 0 -24 86.73 11.52 0 -10 0 24 87.34 14.11 0 10 0 -24 8.12 11.60 0 -8 0 24 5.12 11.30 0 8 0 -24 -9.80 12.11 0 -6 0 24 2.41 13.24 0 6 0 -24 23.16 11.94 0 -4 0 24 8.69 10.89 0 4 0 -24 16.80 12.29 0 -15 1 24 -1.82 12.95 0 -15 -1 24 -8.05 13.69 0 15 1 -24 -2.60 11.74 0 -15 1 24 -11.96 11.76 0 15 -1 -24 3.32 11.61 0 -13 1 24 25.42 15.26 0 -13 -1 24 20.29 13.85 0 13 1 -24 28.75 12.50 0 -13 1 24 35.68 13.54 0 13 -1 -24 23.04 12.30 0 -11 1 24 19.84 15.16 0 -11 -1 24 12.00 10.67 0 11 1 -24 3.96 13.66 0 -11 1 24 0.76 13.12 0 11 -1 -24 0.35 11.86 0 -9 1 24 6.12 13.90 0 -9 -1 24 14.64 11.31 0 9 1 -24 12.86 9.73 0 -9 1 24 40.72 13.55 0 9 -1 -24 42.20 12.23 0 -7 -1 24 13.51 10.24 0 7 1 -24 -13.41 11.35 0 7 -1 -24 11.56 10.88 0 -7 1 24 -0.76 11.42 0 ; _shelx_hkl_checksum 3985 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_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group S1 S 0.58882(3) 0.3529(3) 0.34235(5) 0.0382(3) Uani 1 1 d . . . . . S2 S 0.68470(3) 0.2658(3) 0.43166(5) 0.0368(3) Uani 1 1 d . . . . . O1 O 0.65582(10) 0.0840(8) 0.30106(14) 0.0531(8) Uani 1 1 d . . . . . O2 O 0.56548(9) 0.7764(7) 0.50151(13) 0.0435(7) Uani 1 1 d . . . . . O3 O 0.52474(8) 0.6537(7) 0.39249(13) 0.0398(7) Uani 1 1 d . . . . . C1 C 0.64521(15) 0.2122(10) 0.34860(19) 0.0398(9) Uani 1 1 d . . . . . C2 C 0.60163(13) 0.4827(9) 0.42842(18) 0.0332(8) Uani 1 1 d . . . . . C3 C 0.64543(13) 0.4352(9) 0.47035(18) 0.0308(8) Uani 1 1 d . . . . . C4 C 0.56311(13) 0.6532(9) 0.44662(19) 0.0333(9) Uani 1 1 d . . . . . C5 C 0.48419(13) 0.8278(11) 0.4006(2) 0.0429(10) Uani 1 1 d . . . . . H5A H 0.4941 1.0295 0.4304 0.052 Uiso 1 1 calc R U . . . H5B H 0.4669 0.6744 0.4225 0.052 Uiso 1 1 calc R U . . . C6 C 0.45402(15) 0.9328(12) 0.3317(2) 0.0509(11) Uani 1 1 d . . . . . H6A H 0.4719 1.0741 0.3093 0.076 Uiso 1 1 calc R U . . . H6B H 0.4276 1.0627 0.3366 0.076 Uiso 1 1 calc R U . . . H6C H 0.4427 0.7308 0.3036 0.076 Uiso 1 1 calc R U . . . C7 C 0.66548(13) 0.5035(9) 0.54473(18) 0.0320(8) Uani 1 1 d . . . . . C8 C 0.70830(13) 0.6638(10) 0.56955(18) 0.0343(9) Uani 1 1 d . . . . . H8 H 0.7241 0.7362 0.5382 0.041 Uiso 1 1 calc R U . . . C9 C 0.72839(14) 0.7196(10) 0.63965(19) 0.0388(9) Uani 1 1 d . . . . . H9 H 0.7579 0.8256 0.6563 0.047 Uiso 1 1 calc R U . . . C10 C 0.70490(14) 0.6191(11) 0.6849(2) 0.0407(10) Uani 1 1 d . . . . . H10 H 0.7178 0.6648 0.7327 0.049 Uiso 1 1 calc R U . . . C11 C 0.66273(14) 0.4525(10) 0.66094(19) 0.0388(9) Uani 1 1 d . . . . . H11 H 0.6472 0.3802 0.6926 0.047 Uiso 1 1 calc R U . . . C12 C 0.64292(13) 0.3903(10) 0.59147(19) 0.0364(9) Uani 1 1 d . . . . . H12 H 0.6143 0.2718 0.5755 0.044 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0393(5) 0.0396(6) 0.0366(5) -0.0026(4) 0.0127(4) 0.0015(5) S2 0.0369(5) 0.0356(6) 0.0410(5) -0.0010(4) 0.0165(4) 0.0038(4) O1 0.0535(18) 0.063(2) 0.0457(16) -0.0096(14) 0.0194(14) 0.0033(16) O2 0.0412(15) 0.0490(17) 0.0415(15) -0.0099(13) 0.0143(12) 0.0095(14) O3 0.0335(14) 0.0453(17) 0.0409(14) -0.0048(12) 0.0118(12) 0.0058(13) C1 0.050(2) 0.035(2) 0.038(2) -0.0017(17) 0.0194(18) 0.0006(19) C2 0.038(2) 0.028(2) 0.0378(19) -0.0007(16) 0.0169(17) -0.0022(17) C3 0.0337(19) 0.025(2) 0.0376(19) 0.0018(15) 0.0167(16) -0.0040(16) C4 0.0325(19) 0.025(2) 0.042(2) 0.0041(16) 0.0113(16) 0.0000(17) C5 0.034(2) 0.044(3) 0.054(2) 0.0014(19) 0.0186(18) 0.0070(19) C6 0.045(2) 0.045(3) 0.059(3) 0.002(2) 0.011(2) 0.008(2) C7 0.035(2) 0.028(2) 0.0358(19) 0.0021(15) 0.0137(16) 0.0033(16) C8 0.037(2) 0.030(2) 0.039(2) 0.0012(16) 0.0152(16) 0.0036(17) C9 0.036(2) 0.035(2) 0.044(2) 0.0003(17) 0.0120(17) -0.0028(18) C10 0.044(2) 0.038(2) 0.038(2) 0.0034(17) 0.0088(18) 0.007(2) C11 0.042(2) 0.038(2) 0.039(2) 0.0044(17) 0.0181(18) 0.0027(19) C12 0.037(2) 0.032(2) 0.042(2) 0.0011(16) 0.0162(17) 0.0003(18) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 S1 C1 96.10(19) . . ? C3 S2 C1 97.27(19) . . ? C4 O3 C5 117.0(3) . . ? O1 C1 S1 123.8(3) . . ? O1 C1 S2 123.3(3) . . ? S1 C1 S2 112.9(2) . . ? C3 C2 C4 126.5(3) . . ? C3 C2 S1 117.9(3) . . ? C4 C2 S1 115.6(3) . . ? C2 C3 C7 129.8(3) . . ? C2 C3 S2 115.8(3) . . ? C7 C3 S2 114.3(3) . . ? O2 C4 O3 124.0(3) . . ? O2 C4 C2 125.9(3) . . ? O3 C4 C2 110.0(3) . . ? O3 C5 C6 108.5(3) . . ? O3 C5 H5A 110.0 . . ? C6 C5 H5A 110.0 . . ? O3 C5 H5B 110.0 . . ? C6 C5 H5B 110.0 . . ? H5A C5 H5B 108.4 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C8 C7 C12 119.2(3) . . ? C8 C7 C3 120.1(3) . . ? C12 C7 C3 120.5(3) . . ? C7 C8 C9 120.8(4) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C10 C9 C8 119.3(4) . . ? C10 C9 H9 120.3 . . ? C8 C9 H9 120.3 . . ? C11 C10 C9 120.3(4) . . ? C11 C10 H10 119.9 . . ? C9 C10 H10 119.9 . . ? C12 C11 C10 120.7(4) . . ? C12 C11 H11 119.6 . . ? C10 C11 H11 119.6 . . ? C11 C12 C7 119.5(4) . . ? C11 C12 H12 120.3 . . ? C7 C12 H12 120.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C2 1.756(4) . ? S1 C1 1.761(4) . ? S2 C3 1.747(4) . ? S2 C1 1.764(4) . ? O1 C1 1.221(5) . ? O2 C4 1.203(4) . ? O3 C4 1.336(4) . ? O3 C5 1.458(4) . ? C2 C3 1.353(5) . ? C2 C4 1.487(5) . ? C3 C7 1.478(5) . ? C5 C6 1.484(6) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 C8 1.390(5) . ? C7 C12 1.404(5) . ? C8 C9 1.391(5) . ? C8 H8 0.9500 . ? C9 C10 1.384(6) . ? C9 H9 0.9500 . ? C10 C11 1.384(5) . ? C10 H10 0.9500 . ? C11 C12 1.383(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ?