#------------------------------------------------------------------------------ #$Date: 2019-11-26 03:45:53 +0200 (Tue, 26 Nov 2019) $ #$Revision: 242531 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/13/25/4132587.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_4132587 loop_ _publ_author_name 'Wei, Zhenhong' 'Liao, Wei-Qiang' 'Tang, Yuan-Yuan' 'Li, Peng-Fei' 'Shi, Ping-Ping' 'Cai, Hu' 'Xiong, Ren-Gen' _publ_section_title ; Discovery of an Antiperovskite Ferroelectric in [(CH3)3NH]3(MnBr3)(MnBr4). ; _journal_issue 26 _journal_name_full 'Journal of the American Chemical Society' _journal_page_first 8110 _journal_page_last 8113 _journal_paper_doi 10.1021/jacs.8b05037 _journal_volume 140 _journal_year 2018 _chemical_formula_moiety '3(C3 H10 N),Br3 Mn, Br4 Mn' _chemical_formula_sum 'C9 H30 Br7 Mn2 N3' _chemical_formula_weight 849.61 _space_group_crystal_system hexagonal _space_group_IT_number 186 _space_group_name_Hall 'P 6c -2c' _space_group_name_H-M_alt 'P 63 m c' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 14.8607(4) _cell_length_b 14.8607(4) _cell_length_c 6.7012(3) _cell_measurement_reflns_used 5153 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.4700 _cell_measurement_theta_min 1.7529 _cell_volume 1281.63(8) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.905 _diffrn_measurement_device_type 'Rigaku saturn 724' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0590 _diffrn_reflns_av_unetI/netI 0.0468 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.905 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 6677 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.903 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.604 _diffrn_reflns_theta_min 2.741 _exptl_absorpt_coefficient_mu 11.894 _exptl_absorpt_correction_T_max 0.073 _exptl_absorpt_correction_T_min 0.050 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour orange-red _exptl_crystal_density_diffrn 2.202 _exptl_crystal_description needle _exptl_crystal_F_000 800 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _refine_diff_density_max 1.533 _refine_diff_density_min -0.671 _refine_diff_density_rms 0.131 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack -0.02(4) _refine_ls_extinction_coef 0.0164(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 45 _refine_ls_number_reflns 1281 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.012 _refine_ls_R_factor_all 0.0490 _refine_ls_R_factor_gt 0.0357 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+2.4308P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0682 _refine_ls_wR_factor_ref 0.0706 _reflns_Friedel_coverage 0.854 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.901 _reflns_number_gt 1048 _reflns_number_total 1281 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ja8b05037_si_005.cif _cod_data_source_block P63mc _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-scan' was changed to 'multi-scan' in accordance with the /home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas ; _cod_original_cell_volume 1281.63(9) _cod_database_code 4132587 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; P63mc.res created by SHELXL-2014/7 TITL P63mc in P6(3)mc CELL 0.71073 14.8607 14.8607 6.7012 90.000 90.000 120.000 ZERR 2.00 0.0004 0.0004 0.0003 0.000 0.000 0.000 LATT -1 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM -X, -Y, 0.5+Z SYMM Y, -X+Y, 0.5+Z SYMM X-Y, X, 0.5+Z SYMM -Y, -X, Z SYMM -X+Y, Y, Z SYMM X, X-Y, Z SYMM Y, X, 0.5+Z SYMM X-Y, -Y, 0.5+Z SYMM -X, -X+Y, 0.5+Z SFAC C H N Br Mn UNIT 18 60 6 14 4 L.S. 40 ACTA BOND $H FMAP 2 PLAN 20 twin CONF TEMP 20 WGHT 0.022800 2.430800 EXTI 0.016397 BASF -0.01684 FVAR 0.12936 C1 1 0.348577 0.174289 0.629915 10.50000 0.03144 0.06449 = 0.06722 -0.00712 -0.01425 0.01572 AFIX 3 H1A 2 0.363527 0.129810 0.552345 11.00000 -1.20000 H1B 2 0.276517 0.138259 0.666755 10.50000 -1.20000 AFIX 0 MN2 5 0.333333 0.666667 0.845284 10.16667 0.03593 0.03593 = 0.03786 0.00000 0.00000 0.01797 BR2 4 0.425845 0.851690 0.957321 10.50000 0.04912 0.03586 = 0.06614 -0.00812 -0.00406 0.01793 BR1 4 0.164462 0.082231 0.249967 10.50000 0.01956 0.03521 = 0.02759 -0.00005 -0.00009 0.00978 MN1 5 0.000000 0.000000 0.000336 10.16667 0.02549 0.02549 = 0.01976 0.00000 0.00000 0.01274 BR3 4 0.333333 0.666667 0.465708 10.16667 0.03515 0.03515 = 0.03901 0.00000 0.00000 0.01757 N1 3 0.414785 0.207392 0.810083 10.50000 0.02322 0.04626 = 0.05327 -0.00018 -0.00037 0.01161 AFIX 3 H1D 2 0.481685 0.240843 0.770723 10.50000 -1.20000 AFIX 0 C2 1 0.398516 0.281483 0.929692 11.00000 0.04862 0.06141 = 0.08972 -0.01228 0.00973 0.02326 AFIX 3 H2A 2 0.441816 0.300733 1.046331 11.00000 -1.20000 H2B 2 0.416086 0.342451 0.852151 11.00000 -1.20000 H2C 2 0.326916 0.249072 0.969401 11.00000 -1.20000 AFIX 0 HKLF 4 REM P63mc in P6(3)mc REM R1 = 0.0357 for 1048 Fo > 4sig(Fo) and 0.0490 for all 1281 data REM 45 parameters refined using 0 restraints END WGHT 0.0453 0.0000 REM Highest difference peak 1.533, deepest hole -0.671, 1-sigma level 0.131 Q1 1 0.1642 0.0821 0.1250 10.50000 0.05 1.53 Q2 1 0.1631 0.0816 0.3820 10.50000 0.05 1.49 Q3 1 0.0000 0.0000 0.1204 10.16667 0.05 1.47 Q4 1 0.3333 0.6667 0.9632 10.16667 0.05 1.35 Q5 1 0.3333 0.6667 0.3358 10.16667 0.05 1.34 Q6 1 0.0000 0.0000 -0.1141 10.16667 0.05 1.33 Q7 1 0.3333 0.6667 0.5974 10.16667 0.05 1.30 Q8 1 0.3333 0.6667 0.7019 10.16667 0.05 0.99 Q9 1 0.4256 0.8511 0.8186 10.50000 0.05 0.94 Q10 1 0.4288 0.8576 1.0850 10.50000 0.05 0.83 Q11 1 0.3657 0.7314 0.4684 10.50000 0.05 0.72 Q12 1 0.1903 0.0951 0.7567 10.50000 0.05 0.64 Q13 1 0.3333 0.6667 1.1044 10.16667 0.05 0.58 Q14 1 0.1340 0.0175 0.2519 11.00000 0.05 0.53 Q15 1 0.4850 0.2425 1.1307 10.50000 0.05 0.49 Q16 1 0.1001 -0.0516 0.3737 11.00000 0.05 0.47 Q17 1 0.1454 0.0961 0.6244 11.00000 0.05 0.45 Q18 1 0.1650 0.0825 0.4953 10.50000 0.05 0.43 Q19 1 0.3358 0.6095 0.6547 11.00000 0.05 0.42 Q20 1 0.2399 0.1199 0.2464 10.50000 0.05 0.42 ; _shelx_res_checksum 44426 _shelx_hkl_file ; 0 0 -9 0.92 2.22 0 0 -8 47.81 3.37 0 0 -7 1.03 0.36 0 0 -6 93.84 4.56 0 0 -6 103.54 4.35 0 0 -5 -0.13 0.62 0 0 -5 -0.07 0.30 0 0 -4 452.28 19.22 0 0 -3 0.08 0.35 0 0 -2 315.11 13.35 0 0 -1 -0.06 0.12 1 -1 -9 -0.79 1.79 0 1 -9 0.61 2.36 1 0 -9 0.31 2.06 -1 0 -9 -0.27 2.34 -1 1 -9 -0.79 2.75 0 -1 -9 -1.49 1.92 1 -1 -8 39.92 3.12 -1 1 -8 55.50 3.65 0 -1 -8 42.11 3.30 -1 0 -8 50.87 3.58 1 -1 -8 48.12 2.11 -1 0 -7 -0.06 1.98 1 0 -7 1.07 0.50 0 -1 -7 0.40 0.29 0 -1 -7 0.63 1.77 1 -1 -7 0.61 0.48 -1 1 -6 48.54 2.46 0 -1 -6 50.54 2.20 1 -1 -6 48.52 2.48 1 0 -6 51.92 2.27 1 0 -6 46.37 2.47 0 1 -6 47.98 2.46 0 1 -6 52.04 2.24 1 -1 -5 0.20 0.65 0 1 -5 0.66 0.34 -1 0 -5 0.25 0.20 1 0 -5 0.36 0.64 -1 1 -5 0.53 0.26 0 1 -5 1.13 0.65 -1 1 -5 0.31 0.58 1 -1 -4 161.96 6.99 0 1 -4 153.83 6.98 -1 1 -4 152.60 6.97 0 1 -4 164.90 6.89 1 0 -4 161.14 7.00 -1 0 -4 163.73 6.84 -1 1 -4 161.82 6.86 1 0 -3 8.06 0.60 0 1 -3 7.88 0.45 0 1 -3 9.12 0.57 -1 1 -3 7.91 0.58 -1 1 -3 8.51 0.41 0 1 -2 327.95 15.40 -1 1 -2 374.64 15.35 0 1 -2 363.69 15.37 -1 1 -2 369.51 15.41 -1 1 -1 44.48 1.86 -1 0 -1 41.17 1.90 0 1 -1 42.98 1.84 0 -1 -1 41.27 1.87 1 -1 1 50.03 2.14 1 0 1 49.09 2.14 1 -1 2 323.56 13.24 1 0 2 301.42 13.23 2 -1 -9 -1.47 1.64 1 -2 -9 -0.57 1.56 -2 1 -9 -1.11 2.56 -1 2 -9 1.36 3.04 -1 -1 -9 0.59 2.19 2 -1 -8 17.54 1.03 1 -2 -8 14.06 2.09 -1 -1 -8 18.10 2.47 1 -2 -7 0.31 0.42 -1 -1 -7 0.46 1.99 1 1 -7 0.33 0.55 1 -2 -7 1.92 1.71 -2 1 -7 3.23 1.99 2 -1 -7 -0.33 0.57 -1 2 -6 6.96 0.91 1 1 -6 9.42 0.67 1 -2 -6 8.54 1.57 -1 -1 -6 9.30 1.66 2 -1 -6 8.44 0.97 1 1 -6 6.98 0.91 -1 -1 -5 0.01 0.17 1 1 -5 -0.04 0.41 -1 2 -5 0.43 0.30 1 1 -5 0.04 0.68 2 -1 -5 0.46 0.71 -1 -1 -5 0.48 1.10 -1 2 -5 -0.71 0.66 -1 2 -4 130.47 5.32 -1 2 -4 117.54 5.43 -1 -1 -4 118.00 5.59 1 1 -4 120.65 5.44 1 1 -3 0.16 0.36 -1 2 -3 -0.14 0.38 -1 -1 -3 0.44 0.58 -1 2 -3 0.26 0.20 -1 2 -2 94.30 4.09 -1 -1 -2 89.02 4.16 1 1 -2 92.79 4.09 -1 2 -2 97.65 4.04 -2 1 -1 0.40 0.27 -1 2 -1 0.17 0.17 -1 -1 -1 0.27 0.27 1 -2 -1 0.06 0.14 -1 -1 -1 0.18 0.08 1 1 0 454.68 19.18 2 -1 0 454.63 19.22 1 1 1 0.05 0.12 1 -2 1 0.14 0.11 2 -1 1 0.18 0.18 2 -1 2 99.29 4.21 1 -2 2 96.33 4.14 2 -1 3 -0.54 0.42 -2 0 -9 5.45 2.63 0 -2 -9 0.96 1.70 2 -2 -9 1.77 1.42 -2 2 -9 1.44 3.12 -2 2 -8 3.87 2.60 2 -2 -8 5.19 0.63 2 0 -8 6.78 0.74 0 -2 -8 3.63 1.85 2 -2 -8 4.70 1.71 -2 0 -8 9.76 2.36 -2 0 -7 4.88 1.90 0 -2 -7 2.93 1.69 2 0 -7 2.77 0.65 0 -2 -7 2.86 0.24 -2 2 -6 0.38 0.78 0 2 -6 1.68 0.79 0 -2 -6 0.23 1.36 0 2 -6 1.09 0.46 2 -2 -6 1.32 0.79 2 0 -6 1.94 0.86 -2 0 -6 1.24 1.47 2 0 -6 1.59 0.57 0 -2 -6 0.64 0.73 2 -2 -5 43.93 2.18 0 2 -5 43.72 2.18 2 0 -5 43.38 2.18 0 2 -5 46.65 2.01 -2 0 -5 44.55 2.51 0 -2 -5 45.85 2.49 -2 2 -5 43.73 2.16 0 2 -4 67.76 2.83 0 -2 -4 66.20 3.11 2 0 -4 62.26 2.94 0 2 -4 63.27 2.93 -2 2 -4 64.17 2.94 -2 0 -4 61.94 3.12 -2 2 -3 70.66 3.19 0 2 -3 69.99 3.18 0 -2 -3 67.65 3.27 -2 0 -3 70.00 3.33 0 2 -3 77.39 3.13 -2 0 -2 15.49 0.94 -2 2 -2 15.30 0.80 0 2 -2 15.46 0.77 0 -2 -2 15.32 0.85 0 2 -2 15.96 0.74 -2 0 -1 36.85 1.65 0 -2 -1 34.40 1.59 -2 2 -1 36.66 1.62 0 2 -1 35.88 1.56 2 0 0 17.44 0.82 2 0 1 32.57 1.44 2 0 1 29.69 1.53 2 -2 1 33.76 1.48 0 -2 1 32.42 1.42 2 -2 2 17.17 0.89 2 -2 2 17.80 0.79 2 0 2 18.28 0.89 2 -2 3 79.24 3.51 2 0 3 78.97 3.50 2 -2 4 74.39 3.38 -2 3 -9 3.46 3.44 -2 -1 -9 -1.79 2.23 -3 1 -9 -1.32 2.77 3 -1 -9 1.43 1.38 -3 2 -9 -0.09 2.87 -1 -2 -9 0.25 1.93 1 -3 -8 2.44 1.59 -2 -1 -8 2.21 2.18 3 -1 -8 2.77 0.76 -1 -2 -8 1.91 2.06 -3 1 -8 2.51 2.43 3 -2 -8 2.50 0.70 -3 2 -8 2.65 2.51 2 -3 -8 2.89 0.54 2 -3 -8 1.30 1.48 2 1 -8 2.07 0.73 -3 2 -7 21.82 2.50 -2 -1 -7 21.27 2.33 -3 1 -7 23.90 2.46 2 -3 -7 21.57 2.00 2 1 -7 25.07 1.32 1 2 -7 24.73 1.28 1 -3 -7 21.58 2.12 3 -1 -7 23.37 1.31 -1 -2 -7 23.31 2.33 -2 -1 -6 8.94 0.90 1 -3 -6 11.36 1.60 2 1 -6 9.72 0.98 -2 3 -6 9.74 0.97 -2 -1 -6 8.45 1.62 -1 -2 -6 8.97 1.61 -1 -2 -6 8.57 0.91 -3 1 -6 9.78 1.63 1 2 -6 10.56 0.75 2 -3 -6 10.08 1.47 2 1 -6 9.61 0.79 1 -3 -6 9.55 0.95 3 -1 -6 8.45 1.03 -1 3 -6 8.59 0.99 -3 2 -6 8.43 0.92 3 -2 -6 8.87 1.03 1 2 -6 9.80 1.00 -3 1 -5 20.82 1.66 -1 -2 -5 22.24 1.66 -1 3 -5 21.67 1.30 -2 -1 -5 23.31 1.72 -1 -2 -5 20.95 1.25 -2 3 -5 22.37 1.31 -3 2 -5 20.94 1.25 1 -3 -5 23.04 1.28 1 2 -5 22.89 1.15 -2 -1 -5 21.45 1.24 2 1 -5 22.66 1.17 1 2 -5 21.65 1.29 3 -1 -5 22.05 1.32 1 -3 -5 22.80 1.66 2 1 -5 21.79 1.30 1 -3 -4 9.36 0.72 1 2 -4 8.76 0.61 -1 -2 -4 8.89 0.67 -3 1 -4 7.45 1.04 1 2 -4 8.16 0.72 2 1 -4 9.04 0.76 -1 3 -4 10.42 0.55 -1 -2 -4 9.15 1.04 -2 3 -4 8.20 0.72 -2 -1 -4 9.34 1.08 1 -3 -4 9.11 0.97 -3 2 -4 7.95 0.68 -1 3 -4 8.41 0.74 -2 -1 -4 9.54 0.69 2 1 -3 219.30 9.46 -2 3 -3 210.49 9.45 -2 -1 -3 214.03 9.56 -1 3 -3 220.53 9.45 1 2 -3 232.67 9.42 -1 -2 -3 212.13 9.43 -1 3 -3 236.71 9.39 -3 1 -3 210.73 9.57 1 2 -3 215.87 9.44 -3 2 -3 222.86 9.46 1 -3 -3 214.37 9.50 -2 -1 -3 220.43 9.44 -1 -2 -3 219.02 9.55 -1 -2 -2 25.08 1.13 1 -3 -2 24.46 1.19 -2 -1 -2 24.63 1.13 -1 3 -2 23.81 1.15 -2 3 -2 25.35 1.18 1 2 -2 25.38 1.14 2 -3 -2 23.10 1.14 1 2 -2 26.31 1.13 -3 1 -2 24.25 1.31 -3 2 -2 22.14 1.16 -2 -1 -2 23.35 1.29 -1 -2 -2 24.11 1.26 -1 -2 -1 140.22 5.80 -1 3 -1 136.37 5.85 -1 -2 -1 139.38 5.88 -2 -1 -1 132.35 5.81 1 2 -1 133.91 5.81 -3 2 -1 136.88 5.89 -2 -1 -1 147.47 5.91 -3 1 -1 130.40 5.91 -1 -2 -1 136.88 5.80 -2 3 -1 136.89 5.88 1 -3 -1 138.36 5.81 3 -1 0 3.20 0.34 1 2 0 3.66 0.24 2 1 0 3.84 0.31 3 -2 0 3.18 0.31 3 -2 1 156.85 6.41 2 1 1 155.61 6.28 3 -1 1 155.07 6.38 -1 3 1 144.06 6.30 3 -1 1 137.38 6.41 1 -3 1 146.75 6.29 2 1 1 141.53 6.29 3 -1 2 23.56 1.09 2 1 2 21.29 1.03 1 2 2 19.65 1.16 2 -3 2 20.70 0.96 1 -3 2 20.83 0.98 3 -2 2 21.84 1.09 3 -1 3 243.66 10.47 3 -2 3 245.05 10.48 3 -1 4 8.17 0.80 3 -2 4 6.11 0.75 -3 0 -9 13.16 2.59 0 -3 -9 5.23 1.64 3 -3 -8 2.37 0.64 0 -3 -8 1.83 1.72 -3 3 -8 -0.32 2.55 -3 0 -8 -1.72 2.23 3 0 -8 2.86 0.81 3 -3 -8 1.35 1.31 3 -3 -7 4.23 1.45 0 -3 -7 6.05 1.73 3 0 -7 6.89 0.84 -3 0 -7 6.51 1.95 0 3 -6 51.50 2.61 3 0 -6 48.85 2.63 -3 0 -6 55.14 2.58 -3 3 -6 53.17 2.60 0 -3 -6 51.12 2.58 0 3 -6 55.33 2.42 -3 0 -6 55.93 3.13 0 -3 -6 56.61 3.03 0 -3 -5 172.29 7.63 0 -3 -5 164.44 7.41 -3 3 -5 168.69 7.43 0 3 -5 164.79 7.44 -3 0 -5 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-16 14 -3 1.05 1.83 -14 16 -3 -0.29 1.68 -16 2 -2 21.80 2.42 2 -16 -2 36.38 1.65 -16 14 -2 26.11 2.17 -14 16 -2 26.88 2.17 14 2 -2 32.04 3.26 14 2 -1 4.16 2.80 14 2 -1 1.22 2.33 2 -16 -1 2.29 0.51 -16 14 -1 0.60 1.40 -14 16 -1 2.32 1.35 14 2 0 5.86 2.72 16 -2 0 5.15 2.03 -16 14 0 4.04 1.36 -14 16 0 4.27 1.27 2 -16 0 4.16 0.45 14 2 0 3.81 1.94 16 -2 1 0.66 2.22 14 2 1 -1.22 2.31 14 2 1 0.88 1.57 14 -16 1 -0.10 2.11 2 -16 1 1.30 0.45 -14 16 1 2.04 0.95 14 2 2 27.71 2.75 14 -16 2 28.47 2.65 16 -2 2 21.95 2.81 -2 16 2 31.46 3.20 16 -2 3 -0.43 2.18 16 -2 3 0.61 1.61 14 2 3 0.70 1.95 14 -16 3 4.41 2.00 14 -16 4 3.01 2.10 16 -2 4 1.69 2.26 16 -2 5 -3.44 2.54 -16 15 -4 0.31 1.87 -15 16 -4 1.07 1.87 15 1 -3 5.05 3.43 -16 1 -3 2.05 1.93 -16 15 -3 4.31 1.91 -15 16 -3 6.45 1.71 -15 16 -2 18.77 1.90 -16 15 -2 17.87 1.91 15 1 -1 11.26 3.54 -16 15 -1 6.46 1.50 15 1 -1 10.42 2.49 -15 16 -1 6.45 1.43 16 -1 -1 11.94 2.40 15 1 0 1.01 2.27 15 1 0 -0.08 2.93 -16 15 0 2.19 1.35 -15 16 0 2.68 1.31 16 -1 0 2.41 2.31 15 1 1 7.54 2.68 15 1 1 6.93 1.97 15 -16 1 8.49 2.33 16 -15 1 7.61 2.28 16 -1 1 2.83 2.24 16 -1 2 23.97 2.61 15 1 2 23.86 2.85 16 -1 2 19.60 2.52 15 -16 2 23.10 2.56 16 -15 2 21.96 2.64 16 -1 3 3.87 2.10 15 1 3 5.45 2.16 15 -16 3 4.56 2.16 16 -15 3 2.88 2.28 16 -1 4 0.07 2.13 -16 16 -4 1.90 2.01 -16 16 -3 12.75 1.92 -16 16 -2 9.64 1.75 -16 16 -1 15.99 1.71 16 0 -1 27.51 3.05 16 -16 0 14.13 2.60 16 0 0 19.36 4.01 16 0 0 14.01 2.74 -16 16 0 11.33 1.47 16 -16 1 21.42 2.62 16 0 1 17.54 2.60 16 0 2 9.41 2.57 16 -16 2 12.01 2.37 9 8 -4 19.08 2.31 8 9 -4 19.01 2.25 -17 8 -4 16.36 2.28 -17 9 -4 18.09 2.40 9 8 -3 6.24 1.96 8 9 -3 6.49 1.90 -17 8 -3 2.55 1.99 -17 9 -3 6.12 1.91 9 8 -2 19.16 2.16 8 9 -2 17.57 2.12 -17 8 -2 18.33 2.12 -17 9 -2 17.68 2.18 9 8 -1 6.36 1.95 8 9 -1 5.44 1.72 -17 8 -1 2.00 1.66 -17 9 -1 3.69 1.73 17 -8 -1 0.68 2.36 8 -17 0 23.27 1.89 9 -17 0 23.28 2.09 9 8 0 15.07 1.99 -17 8 0 11.42 1.74 -17 9 0 14.64 1.77 8 -17 1 4.09 1.46 9 -17 1 5.67 1.63 17 -8 1 5.70 2.00 -8 17 1 7.72 1.92 17 -9 1 5.12 2.06 8 -17 2 20.84 1.68 9 -17 2 18.66 1.80 17 -8 2 14.49 2.51 17 -9 2 14.43 2.42 8 -17 3 7.09 1.48 9 -17 3 5.76 1.58 17 -8 3 4.29 2.41 17 -9 3 6.08 2.42 17 -8 4 17.89 3.10 17 -9 4 13.04 2.93 8 -17 4 20.82 1.73 9 -17 4 20.56 1.91 8 -17 5 7.39 1.69 9 -17 5 4.30 1.80 -17 7 -4 9.72 2.15 -17 10 -4 9.14 2.20 10 7 -3 6.49 2.15 -17 7 -3 4.50 2.04 -17 10 -3 6.24 1.86 10 7 -2 2.07 2.12 -17 7 -2 -0.96 1.96 -17 10 -2 2.12 1.67 10 7 -1 8.26 2.17 -17 7 -1 3.94 1.65 -17 10 -1 5.40 1.65 10 7 0 28.07 2.59 -17 10 0 25.70 2.18 7 -17 0 39.13 2.19 10 -17 0 40.58 2.54 17 -7 0 29.01 2.61 7 -17 1 8.11 1.33 17 -7 1 3.94 1.98 10 7 1 4.67 1.79 -7 17 1 5.27 1.98 10 -17 1 8.27 1.83 17 -10 1 4.34 1.89 17 -7 2 -0.50 2.15 7 -17 2 2.92 1.26 17 -10 2 1.85 2.04 10 -17 2 2.02 1.64 7 -17 3 3.66 1.29 10 -17 3 6.44 1.84 17 -7 3 2.36 2.56 17 -10 3 3.87 2.32 10 -17 4 7.28 1.80 17 -7 4 5.16 2.85 17 -10 4 6.91 2.72 7 -17 4 7.79 1.46 7 -17 5 1.16 1.50 10 -17 5 0.81 1.76 7 -17 6 0.36 1.69 -17 6 -4 1.07 2.11 -17 11 -4 -1.52 2.08 11 6 -3 16.74 2.48 -17 6 -3 10.87 2.11 -17 11 -3 9.94 2.12 11 6 -2 9.79 2.40 -17 6 -2 5.71 1.87 -17 11 -2 5.01 1.66 11 6 -1 13.54 2.43 -17 6 -1 9.44 1.85 -17 11 -1 9.42 1.76 11 6 0 5.91 2.19 6 -17 0 8.59 1.33 -17 11 0 5.50 1.47 17 -6 0 4.31 1.91 11 -17 0 7.78 2.00 6 -17 1 13.93 1.35 17 -6 1 11.57 2.10 11 6 1 12.37 2.11 -11 17 1 11.06 1.10 -6 17 1 15.74 2.19 17 -11 1 11.22 2.09 11 -17 1 15.06 2.08 11 -17 2 9.90 1.94 17 -6 2 5.55 2.29 6 -17 2 9.10 1.22 11 6 2 6.10 1.73 17 -11 2 8.73 2.32 11 -17 3 14.43 1.93 17 -6 3 10.41 2.62 6 -17 3 13.11 1.31 11 -17 4 2.08 1.75 17 -6 4 1.27 2.80 17 -11 4 -1.36 2.43 6 -17 4 2.77 1.23 6 -17 5 0.23 1.41 11 -17 5 -0.50 1.78 -17 12 -4 0.58 1.94 12 5 -3 10.13 2.64 -17 5 -3 11.54 2.21 -17 12 -3 8.81 1.96 12 5 -2 9.25 2.45 -17 5 -2 4.85 1.96 -17 12 -2 7.85 1.69 5 -17 -1 18.00 1.47 12 5 -1 15.19 2.70 -12 17 -1 14.43 1.57 -17 5 -1 12.33 1.95 -17 12 -1 13.83 1.84 5 -17 0 10.34 1.15 12 5 0 13.25 2.61 12 -17 0 13.12 2.34 17 -5 0 9.58 2.09 -17 12 0 8.07 1.62 -12 17 0 9.93 1.29 12 -17 1 17.57 2.15 -12 17 1 15.48 1.19 12 5 1 16.27 2.42 -5 17 1 15.37 2.24 17 -5 1 12.20 2.20 17 -12 1 12.77 2.15 5 -17 1 14.05 1.22 5 -17 2 6.66 1.01 17 -5 2 4.80 2.34 12 -17 2 8.83 1.98 12 5 2 5.28 1.90 17 -12 2 5.81 2.28 17 -12 3 7.33 2.37 17 -5 3 7.44 2.58 5 -17 3 14.26 1.21 12 -17 3 9.66 2.00 17 -5 4 1.13 2.54 12 -17 4 2.92 1.99 5 -17 4 0.88 1.13 -17 13 -4 1.99 2.03 -13 17 -4 0.88 1.78 13 4 -3 14.62 2.80 -17 4 -3 9.64 2.16 -17 13 -3 9.62 1.92 -13 17 -3 10.19 1.82 -17 4 -2 33.39 2.69 -17 13 -2 32.95 2.51 -13 17 -2 38.42 2.42 4 -17 -1 12.50 1.19 13 4 -1 14.51 2.99 -17 13 -1 7.93 1.55 -13 17 -1 10.39 1.51 17 -4 0 10.50 2.11 13 4 0 7.88 2.68 -17 13 0 7.53 1.57 4 -17 0 8.93 0.94 -13 17 0 7.86 1.29 13 -17 0 10.84 2.44 13 -17 1 14.69 2.37 13 4 1 9.91 2.56 17 -4 1 9.91 2.36 -4 17 1 10.95 2.37 4 -17 1 10.73 0.98 17 -13 1 12.21 2.28 17 -4 2 32.14 3.04 13 4 2 41.03 2.92 13 -17 2 45.82 2.97 17 -13 2 36.81 3.06 4 -17 2 37.20 1.92 17 -13 3 5.40 2.30 17 -4 3 7.61 2.50 13 4 3 8.22 1.61 4 -17 3 10.34 1.08 13 -17 3 12.74 2.20 17 -4 4 0.25 2.62 13 -17 4 2.26 2.02 -17 14 -4 -0.24 2.04 -14 17 -4 1.96 1.87 -17 3 -3 1.61 2.02 -17 14 -3 -1.08 1.79 -14 17 -3 2.81 1.78 14 3 -2 9.42 3.14 -17 3 -2 4.52 1.90 -17 14 -2 6.31 1.72 -14 17 -2 4.03 1.54 14 3 -1 7.00 3.08 -17 14 -1 7.17 1.58 -14 17 -1 5.25 1.41 14 -17 0 13.59 2.46 14 3 0 12.17 3.04 17 -3 0 8.89 2.27 -17 14 0 10.17 1.52 -14 17 0 7.52 1.30 14 -17 1 9.14 2.31 17 -3 1 7.82 2.41 14 3 1 9.89 2.83 17 -14 1 8.34 2.36 14 -17 2 5.38 2.18 14 3 2 5.92 2.50 17 -14 2 3.09 2.28 17 -3 2 3.64 2.45 17 -3 3 1.54 2.53 14 -17 3 1.61 2.15 17 -3 4 -0.77 2.31 17 -3 5 1.71 2.53 -17 15 -4 0.72 2.06 -15 17 -4 1.63 1.88 -17 15 -3 1.35 1.72 -15 17 -3 1.75 1.74 15 2 -2 1.91 3.81 -17 15 -2 6.02 1.73 -15 17 -2 2.83 1.65 15 2 -1 5.38 3.78 17 -2 -1 6.86 2.50 -17 15 -1 5.44 1.52 -15 17 -1 3.29 1.47 17 -2 0 6.35 2.45 15 -17 0 15.81 2.66 15 2 0 14.79 3.64 -17 15 0 8.43 1.52 -15 17 0 8.82 1.41 17 -2 1 3.03 2.34 15 -17 1 8.21 2.25 15 2 1 7.13 3.17 17 -2 2 4.67 2.65 15 -17 2 1.44 2.23 15 2 2 3.51 2.56 17 -2 2 0.73 2.42 17 -2 3 -0.29 2.27 15 -17 3 -0.74 2.22 -16 17 -4 1.82 2.00 -17 16 -3 10.15 1.99 -16 17 -3 7.86 1.98 -17 16 -2 10.07 1.72 -16 17 -2 9.58 1.72 -17 16 -1 8.39 1.57 -16 17 -1 9.35 1.55 16 1 0 3.68 4.46 17 -16 0 2.95 2.54 16 -17 0 6.05 2.47 17 -1 1 16.15 4.29 16 -17 1 10.94 2.47 16 1 1 12.50 3.69 17 -16 1 10.02 2.42 17 -1 2 15.65 3.13 16 1 2 14.24 2.93 16 -17 2 10.68 2.48 -17 17 -3 6.21 1.82 -17 17 -2 2.91 1.66 17 0 -1 44.15 8.21 -17 17 -1 15.83 1.80 17 0 0 10.80 6.04 17 0 1 27.55 5.04 17 0 2 3.38 3.15 9 9 -3 -0.26 1.95 -18 9 -3 -0.42 1.94 9 9 -2 0.59 1.92 -18 9 -2 -0.68 1.80 9 9 -1 0.05 1.83 -18 9 -1 1.48 1.65 9 -18 0 17.70 1.98 18 -9 0 13.33 2.17 9 -18 1 -0.17 1.57 18 -9 1 0.46 2.10 18 -9 2 2.80 2.23 9 -18 2 1.81 1.55 9 -18 3 -0.89 1.51 18 -9 3 1.11 2.49 9 -18 4 5.05 1.58 9 -18 5 -1.02 1.76 -18 10 -4 7.73 2.11 10 8 -3 1.28 2.12 8 10 -3 3.48 1.85 -18 8 -3 2.72 2.03 -18 10 -3 2.14 1.93 10 8 -2 1.95 2.14 -18 8 -2 3.91 1.91 -18 10 -2 4.11 1.88 10 8 -1 2.51 2.09 -18 8 -1 1.06 1.77 -18 10 -1 0.34 1.69 8 -18 -1 2.96 1.80 8 -18 0 23.99 1.90 18 -10 0 15.52 2.27 10 -18 0 24.19 2.16 10 8 0 15.40 2.19 -18 10 0 13.86 1.87 18 -8 0 14.21 2.21 8 -18 1 0.48 1.42 18 -8 1 1.11 2.10 10 -18 1 2.59 1.81 18 -10 1 -0.34 1.98 18 -8 2 8.04 2.24 18 -10 2 5.58 2.36 8 -18 2 5.20 1.41 10 -18 2 5.41 1.61 8 -18 3 2.96 1.36 10 -18 3 5.63 1.66 18 -8 3 0.98 2.50 18 -10 3 3.24 2.41 10 -18 4 7.83 1.77 8 -18 4 8.06 1.64 8 -18 5 1.24 1.58 -18 11 -4 2.16 2.21 -18 7 -3 10.25 2.13 -18 11 -3 11.18 1.97 11 7 -2 1.37 2.45 -18 7 -2 3.18 1.97 -18 11 -2 0.65 1.85 7 -18 -1 15.08 1.72 11 7 -1 14.83 2.62 -18 7 -1 9.26 1.93 -18 11 -1 9.63 1.85 18 -7 0 3.97 2.02 11 -18 0 4.54 1.93 11 7 0 3.68 2.25 7 -18 0 2.88 1.39 -18 11 0 3.10 1.54 18 -7 1 11.69 2.21 11 7 1 11.08 2.01 18 -11 1 12.67 2.22 11 -18 1 14.91 2.06 7 -18 1 12.79 1.48 18 -7 2 4.12 2.22 7 -18 2 2.41 1.26 18 -11 2 2.33 2.20 11 -18 2 1.20 1.82 11 -18 3 12.73 1.92 18 -7 3 10.36 2.64 7 -18 3 13.88 1.47 18 -11 3 9.29 2.56 11 -18 4 3.40 1.96 18 -7 4 0.63 2.62 7 -18 4 -0.74 1.35 7 -18 5 2.99 1.52 -18 12 -4 -1.95 2.04 -18 6 -3 2.30 2.18 -18 12 -3 4.17 1.99 -18 6 -2 7.69 2.07 -18 12 -2 5.37 1.77 12 6 -1 6.64 2.71 6 -18 -1 6.66 1.44 -18 6 -1 4.96 1.87 -18 12 -1 6.52 1.66 6 -18 0 3.33 1.19 12 -18 0 3.74 2.14 18 -6 0 3.62 2.07 12 6 0 2.67 2.48 -18 12 0 3.35 1.61 -12 18 0 2.50 1.25 12 6 1 4.26 2.21 6 -18 1 5.75 1.20 18 -12 1 5.90 2.19 12 -18 1 5.40 2.19 18 -6 1 3.61 2.12 12 -18 2 8.53 2.11 18 -6 2 7.01 2.47 6 -18 2 9.51 1.21 12 6 2 8.23 1.71 18 -12 2 6.36 2.30 18 -6 3 3.93 2.68 12 -18 3 4.98 1.98 6 -18 3 3.86 1.21 12 -18 4 -0.05 2.02 6 -18 4 1.06 1.27 -18 5 -3 -1.93 2.08 -18 13 -3 1.25 1.85 -13 18 -3 1.07 1.81 -18 5 -2 4.38 1.96 -18 13 -2 4.22 1.76 5 -18 -2 7.56 1.50 -13 18 -2 4.66 1.61 13 5 -1 6.48 3.16 -18 13 -1 4.15 1.73 5 -18 -1 5.68 1.20 -13 18 -1 3.42 1.48 13 5 0 3.76 2.97 13 -18 0 3.81 2.28 -18 13 0 4.39 1.54 18 -13 0 2.08 2.25 5 -18 0 3.00 1.01 -13 18 0 3.71 1.26 18 -5 0 0.86 2.11 5 -18 1 5.57 0.96 13 5 1 3.38 2.69 18 -13 1 1.94 2.19 18 -5 1 1.97 2.07 13 -18 1 4.82 2.22 13 -18 2 4.42 2.09 13 5 2 5.56 2.05 18 -13 2 3.80 2.29 18 -5 2 7.78 2.56 5 -18 2 4.53 0.97 18 -5 3 -0.49 2.62 13 -18 3 -1.22 2.08 18 -5 4 1.11 2.47 -14 18 -4 2.14 2.03 -18 14 -3 3.40 1.87 -14 18 -3 2.45 1.81 14 4 -2 0.58 3.69 -18 4 -2 2.68 1.97 -18 14 -2 5.82 1.72 -14 18 -2 4.23 1.64 14 4 -1 -0.36 3.37 -18 14 -1 1.82 1.58 -14 18 -1 2.49 1.38 14 4 0 8.73 3.51 18 -4 0 9.18 2.30 -18 14 0 7.68 1.57 14 -18 0 10.37 2.48 18 -14 0 3.68 2.33 14 -18 1 -0.05 2.25 18 -4 1 3.35 2.33 14 4 1 -0.64 2.81 18 -14 1 2.46 2.19 14 -18 2 2.92 2.17 14 4 2 -0.28 2.45 18 -4 2 0.75 2.45 18 -4 3 5.07 2.50 14 -18 3 0.95 2.09 18 -4 4 2.03 2.45 -15 18 -4 6.92 2.21 -18 15 -3 0.25 1.79 -15 18 -3 1.62 1.72 -18 15 -2 11.48 1.88 -15 18 -2 13.71 1.82 18 -3 -1 -0.14 2.64 15 3 -1 3.39 4.29 -18 15 -1 -0.36 1.54 -15 18 -1 -2.55 1.46 -18 15 0 36.26 2.45 18 -3 0 37.38 3.26 15 -18 0 45.56 3.32 15 -18 1 -3.66 2.33 18 -3 1 2.11 2.51 15 3 1 -4.07 3.40 15 -18 2 19.22 2.51 15 3 2 21.24 3.20 18 -3 2 12.35 2.80 18 -3 3 -4.44 2.56 -18 16 -3 1.05 1.95 -16 18 -3 2.45 1.86 -18 16 -2 0.44 1.78 -16 18 -2 1.60 1.64 -18 16 -1 0.87 1.57 16 2 0 -5.53 4.98 16 -18 0 -1.44 2.46 16 2 1 -0.69 3.78 18 -2 2 1.78 3.23 16 2 2 2.94 3.13 -18 17 -3 4.00 2.08 -17 18 -3 2.65 1.91 -18 17 -2 6.82 1.74 18 -1 0 4.59 10.98 17 1 0 -0.70 6.70 18 -1 1 13.39 5.84 17 1 1 9.39 4.76 18 0 1 3.39 7.34 -19 9 -3 3.00 2.06 -19 10 -3 5.03 2.21 -19 9 -2 0.32 2.11 -19 10 -2 1.28 1.82 10 -19 -1 3.35 2.17 10 9 -1 1.52 2.00 -19 9 -1 2.23 1.79 -19 10 -1 2.45 1.79 9 -19 -1 2.86 1.93 10 -19 0 2.45 1.83 19 -10 0 -0.11 2.12 9 -19 0 2.38 1.77 19 -9 0 2.48 2.08 9 -19 1 5.03 1.63 19 -9 1 1.83 2.09 10 -19 1 4.37 1.90 19 -10 1 3.72 2.12 19 -9 2 1.55 2.26 19 -10 2 5.48 2.36 9 -19 2 2.66 1.60 10 -19 2 1.73 1.65 9 -19 3 5.26 1.72 10 -19 3 8.57 1.82 10 -19 4 2.71 1.83 9 -19 4 0.68 1.63 -19 11 -3 2.90 1.95 -19 8 -2 3.87 1.98 -19 11 -2 7.73 1.98 11 8 -1 11.04 2.45 -19 8 -1 9.52 1.94 -19 11 -1 11.47 1.88 8 -19 -1 17.44 1.96 11 -19 0 -1.12 2.09 8 -19 0 -1.20 1.53 19 -8 0 -0.83 2.04 11 8 0 -0.66 2.00 19 -11 0 -3.76 2.25 19 -11 1 10.06 2.29 11 -19 1 15.75 2.05 8 -19 1 11.67 1.64 19 -8 1 10.78 2.34 19 -8 2 5.84 2.37 8 -19 2 7.52 1.44 19 -11 2 4.69 2.42 11 -19 2 5.58 1.97 8 -19 3 2.61 1.38 11 -19 3 3.07 1.82 11 -19 4 -1.10 1.86 8 -19 4 0.47 1.51 -19 12 -3 2.72 2.05 -19 7 -2 7.87 2.01 -19 12 -2 10.08 1.91 7 -19 -1 5.54 1.60 12 7 -1 3.66 2.77 -19 12 -1 4.57 1.83 7 -19 0 0.81 1.33 19 -7 0 -2.28 2.32 12 7 0 -0.06 2.52 -19 12 0 -0.32 1.64 12 -19 0 2.34 2.15 19 -12 0 2.21 2.16 19 -12 1 5.01 2.25 12 7 1 3.31 2.16 12 -19 1 3.27 2.09 7 -19 1 4.85 1.38 19 -7 1 5.56 2.30 19 -7 2 8.92 2.54 7 -19 2 13.02 1.42 12 -19 2 15.51 2.25 12 -19 3 2.52 1.93 19 -7 3 3.86 2.74 7 -19 3 5.31 1.35 -19 13 -3 2.93 2.00 -19 6 -2 0.55 1.97 -19 13 -2 4.08 1.77 -13 19 -2 1.15 1.68 13 6 -1 3.61 3.25 -19 13 -1 4.13 1.76 -13 19 -1 0.90 1.48 13 6 0 5.58 2.93 -19 13 0 -0.19 1.52 19 -6 0 1.25 2.27 13 -19 0 4.51 2.46 13 6 1 2.99 2.36 19 -6 1 0.98 2.31 13 -19 1 4.09 2.35 13 -19 2 1.63 2.14 19 -6 2 2.82 2.38 19 -6 3 1.13 2.57 13 -19 3 4.59 2.10 -19 14 -3 3.23 2.04 -14 19 -3 0.49 1.92 -19 14 -2 6.27 1.79 -14 19 -2 5.80 1.72 19 -5 -1 1.01 2.62 -19 14 -1 -0.03 1.70 -19 14 0 27.95 2.24 19 -5 0 25.77 3.05 14 -19 0 43.39 3.14 14 5 0 38.83 4.15 19 -5 1 -1.10 2.43 14 5 1 0.70 2.79 14 -19 1 0.32 2.40 14 -19 2 8.19 2.40 14 5 2 4.11 2.27 19 -5 2 4.33 2.60 19 -5 3 1.25 2.47 -19 15 -3 0.26 1.95 -15 19 -3 0.92 1.85 -19 15 -2 7.99 1.90 -15 19 -2 7.63 1.76 -19 15 -1 0.64 1.62 19 -4 -1 1.33 2.96 19 -4 0 4.92 2.69 15 -19 0 1.01 2.75 15 4 0 1.35 4.15 19 -4 1 0.66 2.61 15 4 1 -1.66 3.61 15 -19 1 0.06 2.58 15 4 2 8.86 2.67 19 -4 2 9.62 2.85 -19 16 -3 0.46 1.94 -16 19 -3 0.79 1.93 -19 16 -2 3.42 1.82 16 3 1 1.13 4.15 -19 17 -3 -0.86 1.96 19 -2 1 3.75 10.84 -20 10 -2 14.93 2.12 10 -20 -1 -1.23 2.20 -20 10 -1 -0.14 1.89 10 -20 0 2.33 1.96 10 -20 1 -1.56 1.85 10 -20 2 21.75 2.08 10 -20 3 0.92 1.78 10 -20 4 1.99 1.72 -20 9 -2 4.99 2.09 -20 11 -2 6.75 1.99 -20 9 -1 2.53 2.00 -20 11 -1 2.25 1.87 9 -20 -1 4.05 1.93 11 -20 -1 5.28 2.35 11 -20 0 9.71 2.27 20 -9 0 5.22 2.40 9 -20 0 5.46 1.79 11 -20 1 6.95 2.05 9 -20 1 5.28 1.65 9 -20 2 7.00 1.62 11 -20 2 6.57 1.97 9 -20 3 3.93 1.60 11 -20 3 2.75 1.83 -20 12 -2 3.79 1.77 12 -20 -1 21.10 2.91 -20 12 -1 11.30 1.91 12 -20 0 5.04 2.34 20 -8 0 5.26 2.46 12 -20 1 17.24 2.26 20 -8 1 11.75 2.54 12 -20 2 7.50 2.21 12 -20 3 11.88 2.20 -20 13 -2 5.84 1.89 20 -7 -1 7.32 2.79 13 -20 -1 11.44 2.75 -20 13 -1 4.14 1.80 13 -20 0 2.19 2.44 20 -7 0 2.68 2.42 13 -20 1 8.75 2.28 13 7 1 7.22 2.43 20 -7 1 4.89 2.40 13 -20 2 7.59 2.22 -14 20 -3 -1.14 2.02 -20 14 -2 0.17 1.95 20 -6 -1 2.56 3.00 14 -20 -1 10.12 2.92 -20 14 -1 3.54 1.78 20 -6 0 0.45 2.61 14 -20 0 -0.05 2.55 20 -6 1 4.13 2.57 14 6 1 4.98 2.70 14 -20 1 3.18 2.36 20 -6 2 0.96 2.63 -20 15 -2 4.60 1.95 20 -5 -1 7.60 3.26 20 -5 0 6.89 2.79 20 -5 1 2.73 2.64 20 -5 2 0.54 2.80 -21 11 -1 2.30 1.97 11 -21 -1 1.61 2.29 11 -21 0 8.68 2.33 11 -21 1 2.77 2.04 11 -21 2 -0.62 1.97 12 -21 -1 7.09 2.50 -21 12 -1 4.10 1.97 12 -21 0 1.07 2.41 12 -21 1 3.36 2.28 12 -21 2 13.97 2.34 -21 13 -2 0.93 1.87 13 -21 -1 10.10 2.83 13 -21 0 1.71 2.60 13 -21 1 11.60 2.40 -21 14 -2 3.34 2.09 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 17723 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' 'y, x, z+1/2' 'x-y, -y, z+1/2' '-x, -x+y, 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 C1 C 0.3486(8) 0.1743(4) 0.6299(17) 0.058(3) Uani 1 2 d S T P H1A H 0.3635 0.1298 0.5523 0.070 Uiso 1 1 d R U . H1B H 0.2765 0.1383 0.6668 0.070 Uiso 1 2 d R U P Mn2 Mn 0.3333 0.6667 0.8453(4) 0.0366(6) Uani 1 6 d S T P Br2 Br 0.42585(4) 0.85169(8) 0.9573(2) 0.0518(3) Uani 1 2 d S T P Br1 Br 0.16446(6) 0.08223(3) 0.24997(10) 0.0292(2) Uani 1 2 d S T P Mn1 Mn 0.0000 0.0000 0.0003(3) 0.0236(4) Uani 1 6 d S T P Br3 Br 0.3333 0.6667 0.4657(3) 0.0364(4) Uani 1 6 d S T P N1 N 0.4148(6) 0.2074(3) 0.8101(13) 0.043(2) Uani 1 2 d S T P H1D H 0.4817 0.2408 0.7707 0.052 Uiso 1 2 d R U P C2 C 0.3985(7) 0.2815(7) 0.9297(15) 0.068(3) Uani 1 1 d . . . H2A H 0.4418 0.3007 1.0463 0.082 Uiso 1 1 d R U . H2B H 0.4161 0.3425 0.8522 0.082 Uiso 1 1 d R U . H2C H 0.3269 0.2491 0.9694 0.082 Uiso 1 1 d 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 C1 0.031(6) 0.064(6) 0.067(9) -0.007(3) -0.014(5) 0.016(3) Mn2 0.0359(8) 0.0359(8) 0.0379(14) 0.000 0.000 0.0180(4) Br2 0.0491(5) 0.0359(5) 0.0661(7) -0.0081(6) -0.0041(3) 0.0179(3) Br1 0.0196(4) 0.0352(3) 0.0276(4) -0.00005(19) -0.0001(4) 0.00978(18) Mn1 0.0255(6) 0.0255(6) 0.0198(9) 0.000 0.000 0.0127(3) Br3 0.0351(5) 0.0351(5) 0.0390(8) 0.000 0.000 0.0176(3) N1 0.023(4) 0.046(4) 0.053(5) -0.0002(17) 0.000(3) 0.0116(19) C2 0.049(5) 0.061(5) 0.090(7) -0.012(5) 0.010(5) 0.023(4) 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N1 C1 H1A 109.3 . . N1 C1 H1B 110.3 . . H1A C1 H1B 109.7 . . Br2 Mn2 Br2 111.37(7) 3_565 . Br2 Mn2 Br2 111.37(7) 3_565 2_665 Br2 Mn2 Br2 111.37(6) . 2_665 Br2 Mn2 Br3 107.50(7) 3_565 . Br2 Mn2 Br3 107.50(7) . . Br2 Mn2 Br3 107.50(7) 2_665 . Mn1 Br1 Mn1 76.724(19) . 4 Br1 Mn1 Br1 85.60(6) 2 3 Br1 Mn1 Br1 85.60(6) 2 . Br1 Mn1 Br1 85.60(6) 3 . Br1 Mn1 Br1 94.461(14) 2 4_554 Br1 Mn1 Br1 94.461(14) 3 4_554 Br1 Mn1 Br1 179.92(8) . 4_554 Br1 Mn1 Br1 179.92(8) 2 5_554 Br1 Mn1 Br1 94.461(14) 3 5_554 Br1 Mn1 Br1 94.461(14) . 5_554 Br1 Mn1 Br1 85.48(6) 4_554 5_554 Br1 Mn1 Br1 94.461(14) 2 6_554 Br1 Mn1 Br1 179.92(8) 3 6_554 Br1 Mn1 Br1 94.461(14) . 6_554 Br1 Mn1 Br1 85.48(6) 4_554 6_554 Br1 Mn1 Br1 85.48(6) 5_554 6_554 C2 N1 C2 111.7(10) 9 . C2 N1 C1 111.2(6) 9 . C2 N1 C1 111.2(6) . . C2 N1 H1D 107.1 9 . C2 N1 H1D 107.1 . . C1 N1 H1D 108.2 . . N1 C2 H2A 109.2 . . N1 C2 H2B 109.9 . . H2A C2 H2B 109.5 . . N1 C2 H2C 109.3 . . H2A C2 H2C 109.5 . . H2B C2 H2C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 N1 1.478(12) . C1 H1A 0.9504 . C1 H1B 0.9597 . Mn2 Br2 2.4967(14) 3_565 Mn2 Br2 2.4968(14) . Mn2 Br2 2.4968(14) 2_665 Mn2 Br3 2.544(3) . Br1 Mn1 2.6978(17) . Br1 Mn1 2.7009(16) 4 Mn1 Br1 2.6978(17) 2 Mn1 Br1 2.6978(17) 3 Mn1 Br1 2.7009(16) 4_554 Mn1 Br1 2.7009(16) 5_554 Mn1 Br1 2.7009(16) 6_554 N1 C2 1.476(9) 9 N1 C2 1.476(9) . N1 H1D 0.9005 . C2 H2A 0.9606 . C2 H2B 0.9605 . C2 H2C 0.9604 .