#------------------------------------------------------------------------------ #$Date: 2021-10-29 04:24:44 +0300 (Fri, 29 Oct 2021) $ #$Revision: 270132 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/10/7061027.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_7061027 loop_ _publ_author_name 'Huang, Yao' 'Zhang, Tie' 'Chu, Lulu' 'Zhang, Yi' 'Ge, Jia-Zhen' 'Fu, Da-Wei' _publ_section_title ; A hybrid hydrochromic molecular crystal applicable to invisible ink with high reversibility ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D1NJ04470B _journal_year 2021 _chemical_formula_moiety 'C2 H2 Mn0.5 N2 O S2, C4 H10 N' _chemical_formula_sum 'C6 H12 Mn0.5 N3 O S2' _chemical_formula_weight 233.78 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_Int_Tables_number 14 _atom_sites_solution_primary dual _audit_creation_date 2020-12-10 _audit_creation_method ; Olex2 1.2-ac3 (compiled 2018.02.02 svn.r3482 for Rigaku Oxford Diffraction, GUI svn.r5381) ; _audit_update_record ; 2021-03-03 deposited with the CCDC. 2021-10-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 111.428(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.1894(3) _cell_length_b 7.3513(1) _cell_length_c 13.8269(3) _cell_measurement_reflns_used 16878 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 30.4660 _cell_measurement_theta_min 1.9870 _cell_volume 1058.74(4) _computing_cell_refinement 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 200(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.8937 _diffrn_measured_fraction_theta_max 0.8937 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -69.00 28.00 0.50 0.10 -- 7.97 -28.00 -59.00 194 2 \w -66.00 -10.00 0.50 0.10 -- 7.97 -57.00-120.00 112 3 \w -7.00 28.00 0.50 0.10 -- 7.97 -57.00-120.00 70 4 \w 14.00 85.00 0.50 0.10 -- 7.97 28.00 102.00 142 5 \w -74.00 -46.00 0.50 0.10 -- -8.51 -28.00 -59.00 56 6 \w -16.00 29.00 0.50 0.10 -- -8.51 -99.00-120.00 90 7 \w -17.00 29.00 0.50 0.10 -- -8.51 -99.00 -30.00 92 8 \w -18.00 23.00 0.50 0.10 -- -8.51 -99.00 60.00 82 9 \w -83.00 10.00 0.50 0.10 -- -8.51 -38.00 150.00 186 10 \w -55.00 -6.00 0.50 0.10 -- -8.51 114.00 -53.37 98 11 \w -54.00 -29.00 0.50 0.10 -- -8.51 113.00-162.57 50 12 \w 13.00 67.00 0.50 0.10 -- -8.51 38.00-180.00 108 13 \w -28.00 -3.00 0.50 0.10 -- -8.51 28.00 102.00 50 14 \w 1.00 61.00 0.50 0.10 -- -8.51 28.00 102.00 120 15 \w -28.00 10.00 0.50 0.10 -- -8.51 38.00-180.00 76 16 \w 5.00 48.00 0.50 0.10 -- 7.97-103.00 73.85 86 17 \w -17.00 9.00 0.50 0.10 -- 7.97 -99.00 120.00 52 18 \w -7.00 45.00 0.50 0.10 -- 7.97 -99.00 150.00 104 19 \w 20.00 45.00 0.50 0.10 -- 7.97 -99.00 120.00 50 20 \w 7.00 48.00 0.50 0.10 -- 7.97-103.00 -16.49 82 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0610684000 _diffrn_orient_matrix_UB_12 -0.0427100000 _diffrn_orient_matrix_UB_13 0.0186001000 _diffrn_orient_matrix_UB_21 -0.0288369000 _diffrn_orient_matrix_UB_22 -0.0820395000 _diffrn_orient_matrix_UB_23 0.0075033000 _diffrn_orient_matrix_UB_31 -0.0087953000 _diffrn_orient_matrix_UB_32 -0.0274615000 _diffrn_orient_matrix_UB_33 -0.0513235000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0270 _diffrn_reflns_av_unetI/netI 0.0126 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 29973 _diffrn_reflns_theta_full 30.5833 _diffrn_reflns_theta_max 30.58 _diffrn_reflns_theta_min 1.96 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 1.036 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.79460 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.4666 _exptl_crystal_F_000 486.0 _refine_diff_density_max 0.5911 _refine_diff_density_min -0.9301 _refine_diff_density_rms 0.1538 _refine_ls_d_res_high 0.6985 _refine_ls_d_res_low 10.4160 _refine_ls_goodness_of_fit_ref 1.0355 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 17 _refine_ls_number_parameters 118 _refine_ls_number_reflns 3252 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0355 _refine_ls_R_factor_all 0.0403 _refine_ls_R_factor_gt 0.0359 _refine_ls_shift/su_max 0.0001 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0716P)^2^+0.1914P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1034 _refine_ls_wR_factor_ref 0.1075 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 14 _reflns_limit_h_min -15 _reflns_limit_k_max 10 _reflns_limit_k_min 0 _reflns_limit_l_max 19 _reflns_limit_l_min 0 _reflns_number_gt 2530 _reflns_number_total 3252 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL hy1110_198k_a.res in P2(1)/c REM Old TITL hy1110_198k in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.103, Rweak 0.004, Alpha 0.045, Orientation as input REM Formula found by SHELXT: C16 N2 O2 Cl4 Mn CELL 0.71073 11.1894 7.3513 13.8269 90 111.428 90 ZERR 4 0.0003 0.0001 0.0003 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cl Mn N O S UNIT 28 52 8 2 8 4 1 L.S. 4 PLAN 5 BOND $H LIST 6 fmap 2 ACTA WGHT 0.071645 0.191358 FVAR 6.486692 REM REM REM Mn1 4 0.00000 0.50000 0.50000 10.50000 0.02494 0.02694 0.02267 = 0.00214 0.00972 -0.00005 S2 7 0.46395 0.49792 0.67962 11.00000 0.02942 0.03313 0.02754 = 0.00086 0.00864 0.00225 S5 7 0.17699 -0.00685 0.74270 11.00000 0.03784 0.03377 0.03300 = 0.00519 0.01314 0.00582 O8 6 -0.02584 0.67377 0.62107 11.00000 0.06319 0.04450 0.04306 = -0.01250 0.03311 -0.01614 AFIX 7 H8a 2 0.04704 0.72079 0.66028 11.00000 -1.50000 H8b 2 -0.04821 0.60832 0.66400 11.00000 -1.50000 AFIX 0 N11 5 0.64331 1.00339 0.54685 11.00000 0.02242 0.02169 0.02133 = 0.00019 0.01120 0.00050 N7 5 0.03609 0.25678 0.60164 11.00000 0.05258 0.03983 0.04606 = 0.01579 0.02351 0.00661 N4 5 0.20576 0.54705 0.55738 11.00000 0.03046 0.05510 0.05079 = 0.00505 0.01018 -0.00513 C10 1 0.43816 0.82949 0.46500 11.00000 0.02702 0.01702 0.03213 = -0.00297 0.01351 -0.00062 AFIX 23 H10a 2 0.39116 0.72480 0.47499 11.00000 -1.20000 H10b 2 0.45435 0.81052 0.40144 11.00000 -1.20000 AFIX 0 C9 1 0.56525 0.84186 0.55524 11.00000 0.02744 0.01938 0.03096 = 0.00549 0.01321 0.00123 AFIX 23 H9a 2 0.61406 0.73169 0.55790 11.00000 -1.20000 H9b 2 0.54936 0.85010 0.61953 11.00000 -1.20000 AFIX 0 C13 1 0.69180 0.98290 0.45903 11.00000 0.02969 0.03658 0.02829 = -0.00296 0.01872 -0.00010 AFIX 137 H13a 2 0.62026 0.96993 0.39465 11.00000 -1.50000 H13b 2 0.74054 1.08869 0.45587 11.00000 -1.50000 H13c 2 0.74546 0.87703 0.47066 11.00000 -1.50000 AFIX 0 C6 1 0.09390 0.14634 0.65858 11.00000 0.03402 0.02943 0.02999 = 0.00100 0.01872 -0.00217 C3 1 0.31281 0.52436 0.60892 11.00000 0.03057 0.02492 0.02887 = 0.00033 0.01439 -0.00468 C12 1 0.75806 1.02069 0.64624 11.00000 0.02547 0.04409 0.02567 = -0.00209 0.00549 -0.00131 AFIX 137 H12a 2 0.80906 1.12282 0.64144 11.00000 -1.50000 H12b 2 0.72968 1.03851 0.70323 11.00000 -1.50000 H12c 2 0.80865 0.91175 0.65748 11.00000 -1.50000 AFIX 0 HKLF 4 END Q1 1 0.022222 0.611111 0.66 11 0.05 0.59 Q2 1 0.711111 0.574074 0.58 11 0.05 0.26 REM The information below was added by Olex2. REM REM R1 = 0.0359 for 2530 Fo > 4sig(Fo) and 0.0403 for all 2909 data REM 118 parameters refined using 0 restraints REM Highest difference peak 0.5911, deepest hole -0.9301 REM Mean Shift 0.0000, Max Shift 0.0001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0403 REM R1_gt = 0.0359 REM wR_ref = 0.1075 REM GOOF = 1.0355 REM Shift_max = 0.0001 REM Shift_mean = 0.0000 REM Reflections_all = 2909 REM Reflections_gt = 2530 REM Parameters = 118 REM Hole = -0.9301 REM Peak = 0.5911 REM Flack = n/a ; _cod_data_source_file d1nj04470b2.cif _cod_data_source_block hy1110_198k _cod_original_cell_volume 1058.74(5) _cod_original_sg_symbol_H-M 'P 21/c ' _cod_database_code 7061027 _chemical_oxdiff_formula 'C1 H1 N1 O1 S1 Cl1 Mn1' _reflns_odcompleteness_completeness 99.96 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2.a Rotating group: O8(H8a,H8b) 2.b Secondary CH2 refined with riding coordinates: C10(H10a,H10b), C9(H9a,H9b) 2.c Idealised Me refined as rotating group: C13(H13a,H13b,H13c), C12(H12a,H12b,H12c) ; _iucr_refine_fcf_details ; data_hy1110_198k_CCDC1 _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y-1/2,z-1/2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 1 21/c 1' _space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 _cell_length_a 11.1894(3) _cell_length_b 7.3513(1) _cell_length_c 13.8269(3) _cell_angle_alpha 90 _cell_angle_beta 111.428(3) _cell_angle_gamma 90 _cell_volume 1058.74(5) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -15 0 6 163.121 148.519 12.175 1.077 o -15 0 8 3.450 1.823 2.539 46.928 o -15 1 6 2.642 5.936 3.994 19.745 o -15 1 7 12.488 9.145 2.840 30.305 o -15 1 8 14.658 13.041 2.843 28.002 o -15 1 12 2.191 2.627 2.885 37.562 o -15 2 7 3.807 1.820 3.104 32.133 o -15 2 8 10.880 5.052 3.210 26.611 o -14 0 2 681.210 729.441 25.664 0.101 o -14 0 8 0.500 1.784 1.875 89.414 o -14 0 10 15.961 14.839 4.620 12.928 o -14 1 1 2.701 10.510 3.494 24.726 o -14 1 2 2.431 0.789 2.690 43.410 o -14 1 3 178.496 199.239 10.207 1.046 o -14 1 4 1.970 2.088 2.275 59.250 o -14 1 5 0.301 0.142 2.106 73.766 o -14 1 6 1.054 1.080 2.181 66.576 o -14 1 7 51.085 46.696 6.065 5.611 o -14 1 8 3.029 4.186 1.603 100.714 o -14 1 9 227.810 234.405 7.087 0.904 o -14 1 10 29.647 24.681 5.041 9.502 o -14 1 11 0.600 2.893 2.225 63.312 o -14 1 12 0.915 2.630 2.674 44.384 o -14 1 13 442.400 450.028 20.973 0.214 o -14 2 4 66.256 56.246 12.273 1.807 o -14 2 5 6.366 3.977 2.379 48.014 o -14 2 6 60.602 59.998 4.398 6.661 o -14 2 7 0.012 -0.893 1.462 154.497 o -14 2 8 46.330 46.449 3.280 10.778 o -14 2 9 7.306 8.558 2.931 31.867 o -14 2 10 238.691 245.808 9.757 0.752 o -14 2 11 0.324 -1.207 1.910 89.559 o -14 2 12 1.435 4.598 2.243 59.664 o -14 2 13 0.158 0.846 2.885 39.361 o -14 2 14 211.118 208.280 13.653 0.729 o -14 3 4 0.176 -0.771 2.716 44.663 o -14 3 5 58.226 62.695 5.251 5.769 o -14 3 6 7.895 7.831 1.777 66.349 o -14 3 7 1.315 -1.851 1.478 140.297 o -14 3 8 0.206 0.160 1.357 176.129 o -14 3 9 145.423 150.369 25.652 0.415 o -14 3 10 8.320 6.596 4.109 17.701 o -14 4 7 0.742 2.442 2.039 74.859 o -14 4 8 20.327 17.823 3.075 21.838 o -14 4 9 17.586 9.005 4.229 15.152 o -13 0 2 59.215 57.263 3.565 7.962 o -13 0 4 13.334 13.305 2.320 37.385 o -13 0 6 1427.490 1406.450 25.451 0.029 o -13 0 8 27.015 27.110 4.245 12.265 o -13 0 10 319.085 323.841 8.387 0.501 o -13 0 12 129.540 118.846 6.174 2.301 o -13 0 14 37.757 35.503 7.686 4.517 o -13 1 1 41.238 41.545 2.372 14.818 o -13 1 2 0.523 -0.598 1.092 262.583 o -13 1 3 4.235 4.848 1.216 136.022 o -13 1 4 2.078 2.766 1.338 146.257 o -13 1 5 1.665 2.174 1.382 145.036 o -13 1 6 3.083 2.647 0.851 248.272 o -13 1 7 87.409 83.085 4.955 4.188 o -13 1 8 0.683 0.238 1.057 270.934 o -13 1 9 29.145 26.849 1.818 25.687 o -13 1 10 0.020 0.746 1.039 292.798 o -13 1 11 818.067 828.047 11.632 0.088 o -13 1 12 6.508 5.789 1.440 95.117 o -13 1 13 7.235 6.911 1.650 76.072 o -13 1 14 0.018 -0.865 1.691 115.526 o -13 1 15 132.062 113.394 5.812 2.376 o -13 2 1 0.592 0.148 1.238 204.343 o -13 2 2 39.542 39.349 2.714 14.422 o -13 2 3 6.317 7.442 1.605 80.889 o -13 2 4 9.168 11.150 2.119 48.151 o -13 2 5 12.359 14.940 2.787 29.530 o -13 2 6 539.392 564.829 14.374 0.178 o -13 2 7 12.052 10.907 1.260 73.135 o -13 2 8 11.291 12.006 1.105 80.453 o -13 2 9 3.576 2.083 0.942 216.832 o -13 2 10 399.181 416.896 6.935 0.342 o -13 2 11 9.002 10.077 1.591 69.278 o -13 2 12 84.707 73.670 4.308 4.878 o -13 2 13 2.038 0.533 1.265 173.354 o -13 2 14 3.906 2.823 2.295 54.992 o -13 3 2 0.040 0.371 1.155 242.427 o -13 3 3 40.541 34.041 2.218 16.678 o -13 3 4 3.447 2.901 1.237 149.589 o -13 3 5 1.256 0.417 1.610 118.790 o -13 3 6 0.677 0.742 1.010 285.711 o -13 3 7 329.761 345.689 6.518 0.484 o -13 3 8 14.366 17.392 1.392 54.263 o -13 3 9 28.835 28.386 1.627 26.748 o -13 3 10 0.475 0.280 1.032 288.737 o -13 3 11 642.800 633.250 25.610 0.115 o -13 3 12 0.285 -0.758 1.970 84.407 o -13 3 13 2.074 0.803 1.934 81.192 o -13 3 14 0.905 0.843 1.998 79.346 o -13 3 15 59.167 54.652 7.128 4.189 o -13 4 3 5.157 4.720 1.791 76.931 o -13 4 4 7.038 3.924 1.366 103.354 o -13 4 5 0.483 0.162 1.489 144.436 o -13 4 6 440.287 453.982 11.126 0.270 o -13 4 7 0.708 0.413 1.477 143.730 o -13 4 8 54.181 49.092 3.314 9.402 o -13 4 9 0.180 1.603 1.578 126.339 o -13 4 10 192.654 185.777 9.679 1.046 o -13 5 3 14.173 10.876 3.562 20.577 o -13 5 4 5.139 3.423 2.820 36.995 o -13 5 5 1.095 -6.136 4.165 18.898 o -13 5 6 39.816 43.747 6.473 5.656 o -13 5 7 46.695 50.438 4.474 8.065 o -13 5 8 81.798 69.844 4.050 5.300 o -13 5 9 31.258 42.217 3.542 12.973 o -13 5 10 2.813 -0.750 2.801 40.208 o -13 6 5 0.101 -0.776 3.055 35.366 o -12 0 2 32.381 18.491 2.688 20.052 o -12 0 4 69.871 66.918 5.334 5.010 o -12 0 6 109.752 111.353 4.494 3.187 o -12 0 8 529.884 559.293 10.400 0.194 o -12 0 10 17.634 14.892 1.968 38.860 o -12 0 12 25.177 20.902 2.415 24.902 o -12 0 14 1173.610 1244.210 23.231 0.041 o -12 0 16 215.980 226.452 12.970 0.723 o -12 1 1 136.554 140.080 3.289 2.457 o -12 1 2 4.927 5.530 0.738 199.008 o -12 1 3 1674.740 1656.680 15.968 0.022 o -12 1 4 16.857 14.788 2.366 32.949 o -12 1 5 183.378 173.550 4.455 1.497 o -12 1 6 0.061 0.048 0.609 866.747 o -12 1 7 869.571 868.411 9.107 0.080 o -12 1 8 7.064 7.259 0.904 135.362 o -12 1 9 420.913 415.058 5.444 0.327 o -12 1 10 0.433 1.034 0.823 412.991 o -12 1 11 125.669 120.466 3.447 2.889 o -12 1 12 14.947 9.446 1.431 60.760 o -12 1 13 53.074 50.959 2.891 10.186 o -12 1 14 3.361 1.547 1.469 121.344 o -12 1 15 180.068 189.536 6.387 1.332 o -12 1 16 4.968 4.066 2.466 46.657 o -12 2 1 0.929 0.057 0.738 493.888 o -12 2 2 1.133 2.281 1.201 189.558 o -12 2 3 0.776 0.492 0.854 383.521 o -12 2 4 187.294 196.797 5.325 1.317 o -12 2 5 45.668 40.151 1.969 14.943 o -12 2 6 85.613 77.138 3.611 5.160 o -12 2 7 11.396 9.727 1.096 85.210 o -12 2 8 912.316 927.727 8.667 0.072 o -12 2 9 52.514 49.199 1.679 12.607 o -12 2 10 142.052 139.677 2.751 2.413 o -12 2 11 4.548 3.826 0.894 192.318 o -12 2 12 3.779 2.468 1.013 191.950 o -12 2 13 27.757 27.792 2.006 24.861 o -12 2 14 337.691 365.165 8.127 0.441 o -12 2 15 0.811 1.224 1.260 186.257 o -12 2 16 142.045 139.872 7.852 1.729 o -12 3 1 26.749 28.126 2.211 23.789 o -12 3 2 18.758 19.273 2.020 34.641 o -12 3 3 800.033 793.908 8.483 0.095 o -12 3 4 23.650 18.210 1.281 39.986 o -12 3 5 9.890 9.665 1.076 93.639 o -12 3 6 9.639 7.760 1.112 97.878 o -12 3 7 349.593 348.867 8.208 0.435 o -12 3 8 0.777 0.763 0.837 388.275 o -12 3 9 178.122 180.008 3.383 1.577 o -12 3 10 3.367 4.070 0.865 219.832 o -12 3 11 58.816 63.568 2.349 9.234 o -12 3 12 2.689 3.007 1.057 195.260 o -12 3 13 4.178 5.295 1.277 126.800 o -12 3 14 1.100 0.627 1.256 187.499 o -12 3 15 192.409 194.873 10.795 0.958 o -12 3 16 0.011 -0.782 1.900 91.551 o -12 4 1 0.778 0.519 1.247 195.568 o -12 4 2 2.561 0.353 1.147 196.486 o -12 4 3 0.144 0.250 1.005 316.311 o -12 4 4 311.708 322.717 6.175 0.543 o -12 4 5 24.198 20.371 1.627 33.975 o -12 4 6 41.177 39.138 2.563 14.538 o -12 4 7 5.009 5.394 1.537 94.984 o -12 4 8 366.557 362.568 6.062 0.418 o -12 4 9 7.767 5.116 1.185 111.533 o -12 4 10 58.652 56.203 2.325 9.826 o -12 4 11 11.618 9.321 1.538 65.498 o -12 4 12 5.251 3.391 1.364 115.741 o -12 4 13 0.736 1.204 1.879 89.251 o -12 4 14 274.171 268.756 14.867 0.506 o -12 4 15 0.035 2.650 3.479 26.919 o -12 5 1 20.799 32.718 3.936 14.140 o -12 5 2 0.050 -0.588 2.285 63.219 o 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351.357 3.813 0.458 o 3 6 7 2.280 3.939 0.642 332.099 o 3 6 8 40.144 34.514 1.375 19.761 o 3 6 9 24.838 22.667 1.410 34.477 o 3 6 10 525.809 571.944 8.464 0.197 o 3 6 11 1.050 1.851 1.218 189.476 o 3 6 12 85.037 86.893 8.511 2.613 o 3 7 0 18.694 19.941 1.444 43.408 o 3 7 1 3.720 3.273 0.686 270.976 o 3 7 2 91.508 88.115 2.732 4.958 o 3 7 3 268.089 296.478 4.955 0.699 o 3 7 4 37.983 41.458 1.264 19.503 o 3 7 5 47.760 41.605 1.447 15.330 o 3 7 6 100.046 103.277 3.113 4.055 o 3 7 7 0.405 1.193 0.959 315.079 o 3 7 8 1.572 1.460 0.992 256.302 o 3 7 9 460.086 448.405 8.898 0.268 o 3 7 10 5.140 6.645 2.969 32.873 o 3 7 11 3.437 3.759 3.098 31.978 o 3 8 0 0.810 0.929 0.535 730.994 o 3 8 1 62.347 61.334 2.109 9.170 o 3 8 2 494.513 503.305 6.693 0.234 o 3 8 3 8.999 7.431 1.080 104.724 o 3 8 4 98.933 100.301 3.066 4.178 o 3 8 5 2.091 2.990 1.026 214.764 o 3 8 6 41.843 47.103 2.708 12.999 o 3 8 7 8.234 7.773 1.365 88.283 o 3 8 8 0.551 1.287 1.326 172.709 o 3 8 9 0.568 0.806 2.023 78.400 o 3 9 0 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743.743 o 4 5 5 24.172 16.721 0.666 47.175 o 4 5 6 318.743 314.331 3.296 0.562 o 4 5 7 1408.330 1443.840 10.498 0.031 o 4 5 8 10.457 13.149 0.811 94.674 o 4 5 9 55.330 45.911 1.468 12.654 o 4 5 10 5.362 5.979 1.003 148.151 o 4 5 11 332.983 357.128 7.712 0.458 o 4 5 12 2.958 0.892 2.162 64.379 o 4 5 13 0.702 -1.696 3.256 30.921 o 4 6 0 366.871 382.129 4.951 0.410 o 4 6 1 75.203 78.189 1.825 6.929 o 4 6 2 184.841 214.820 2.793 1.378 o 4 6 3 0.020 0.251 0.283 3342.640 o 4 6 4 237.649 224.033 2.854 0.997 o 4 6 5 1.573 2.190 0.513 533.832 o 4 6 6 600.019 599.117 6.335 0.165 o 4 6 7 4.793 6.130 0.773 189.927 o 4 6 8 0.882 0.801 0.833 383.673 o 4 6 9 32.820 30.756 2.044 21.158 o 4 6 10 63.099 67.454 2.996 7.739 o 4 6 11 9.580 7.347 3.238 26.280 o 4 6 12 126.044 117.377 10.151 1.617 o 4 7 0 24.922 32.544 1.470 29.287 o 4 7 1 440.470 433.978 8.634 0.289 o 4 7 2 5.043 3.698 0.825 198.134 o 4 7 3 248.113 246.673 3.115 0.889 o 4 7 4 14.051 9.041 0.797 87.205 o 4 7 5 7.853 6.927 0.922 127.805 o 4 7 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o 6 7 5 17.346 22.919 1.907 35.917 o 6 7 6 5.543 4.160 1.542 94.938 o 6 7 7 192.942 181.941 10.390 1.008 o 6 7 8 24.145 24.345 3.744 15.261 o 6 8 0 467.295 505.986 7.142 0.249 o 6 8 1 30.450 38.989 2.214 19.486 o 6 8 2 152.882 137.099 4.145 2.102 o 6 8 3 42.763 43.897 2.603 13.448 o 6 8 4 145.047 150.416 10.188 1.363 o 6 8 5 9.127 11.864 3.815 19.452 o 6 8 6 84.631 102.536 8.972 2.362 o 6 9 0 10.161 10.021 3.064 27.902 o 6 9 1 48.700 44.947 5.890 5.976 o 6 9 2 15.834 14.031 4.185 15.288 o 7 0 0 642.238 738.755 8.592 0.130 o 7 0 2 22.307 28.168 1.677 31.552 o 7 0 4 1566.440 1585.830 14.095 0.025 o 7 0 6 2.254 0.798 0.651 424.500 o 7 0 8 266.027 239.773 4.091 0.815 o 7 0 10 332.776 351.181 10.167 0.436 o 7 0 12 4.176 6.549 3.866 20.630 o 7 1 0 43.490 41.026 1.528 16.659 o 7 1 1 377.326 392.733 4.847 0.390 o 7 1 2 4.111 5.607 0.412 284.669 o 7 1 3 46.608 40.958 0.958 16.743 o 7 1 4 21.527 18.782 0.620 50.785 o 7 1 5 1618.860 1681.260 9.062 0.023 o 7 1 6 0.144 0.373 0.292 2589.620 o 7 1 7 53.451 46.015 1.257 13.400 o 7 1 8 8.728 9.551 0.731 123.644 o 7 1 9 1206.990 1222.400 11.545 0.042 o 7 1 10 17.706 23.061 1.635 39.576 o 7 1 11 4.119 4.577 1.751 83.140 o 7 1 12 0.917 -0.327 1.669 113.796 o 7 2 0 54.585 55.223 1.026 12.266 o 7 2 1 48.328 49.615 1.091 14.549 o 7 2 2 601.680 626.176 4.975 0.161 o 7 2 3 17.980 16.568 0.727 60.631 o 7 2 4 1263.390 1312.330 9.224 0.038 o 7 2 5 12.784 9.378 0.540 102.768 o 7 2 6 17.184 16.906 0.798 61.142 o 7 2 7 22.915 17.656 0.932 45.805 o 7 2 8 104.284 103.469 1.906 4.181 o 7 2 9 0.894 0.849 0.974 295.171 o 7 2 10 355.101 362.661 6.662 0.430 o 7 2 11 28.413 25.655 2.627 20.606 o 7 2 12 80.195 72.144 4.631 4.926 o 7 3 0 88.163 94.030 1.683 5.352 o 7 3 1 1108.580 1101.770 7.694 0.050 o 7 3 2 1.091 0.384 0.370 1087.250 o 7 3 3 155.480 144.782 2.274 2.165 o 7 3 4 22.630 24.875 1.182 38.099 o 7 3 5 1532.050 1503.620 10.690 0.027 o 7 3 6 71.068 68.841 1.717 7.910 o 7 3 7 48.870 44.713 1.419 14.580 o 7 3 8 4.393 3.958 0.682 241.154 o 7 3 9 734.304 757.338 8.179 0.109 o 7 3 10 11.961 10.613 1.612 60.317 o 7 3 11 24.661 28.834 2.629 21.492 o 7 4 0 54.125 68.505 1.298 10.741 o 7 4 1 63.349 69.113 1.407 9.098 o 7 4 2 709.977 704.736 5.766 0.121 o 7 4 3 13.197 15.483 0.729 78.654 o 7 4 4 725.007 718.932 6.066 0.116 o 7 4 5 61.892 61.590 1.501 9.817 o 7 4 6 45.083 45.690 1.551 15.306 o 7 4 7 12.123 11.661 0.943 84.460 o 7 4 8 89.865 93.678 2.793 4.871 o 7 4 9 3.889 3.273 1.040 178.181 o 7 4 10 257.480 279.777 9.456 0.661 o 7 4 11 1.987 6.716 3.772 22.074 o 7 5 0 5.859 4.708 0.725 191.408 o 7 5 1 279.613 298.613 4.019 0.674 o 7 5 2 49.551 46.321 1.981 13.086 o 7 5 3 4.404 7.654 0.975 153.382 o 7 5 4 0.744 0.240 0.881 372.240 o 7 5 5 674.633 672.796 11.131 0.128 o 7 5 6 66.440 63.811 2.733 7.856 o 7 5 7 64.771 70.528 2.510 7.892 o 7 5 8 0.714 0.094 0.988 307.647 o 7 5 9 451.818 474.247 11.934 0.252 o 7 5 10 22.321 12.700 5.379 9.593 o 7 6 0 295.281 279.436 4.954 0.646 o 7 6 1 5.942 6.130 0.871 157.972 o 7 6 2 49.717 54.563 2.620 10.942 o 7 6 3 2.082 3.711 1.057 199.691 o 7 6 4 662.129 690.217 9.258 0.131 o 7 6 5 11.118 9.710 1.561 65.386 o 7 6 6 0.271 0.507 1.028 293.837 o 7 6 7 9.773 6.392 1.554 74.236 o 7 6 8 31.044 38.401 3.217 14.681 o 7 7 0 8.533 6.686 1.204 100.558 o 7 7 1 106.005 100.344 3.960 3.623 o 7 7 2 0.132 -0.208 0.966 347.748 o 7 7 3 0.297 -0.443 1.041 294.668 o 7 7 4 0.549 1.006 1.245 195.877 o 7 7 5 407.623 434.143 9.870 0.310 o 7 7 6 60.445 57.226 3.571 7.833 o 7 7 7 22.083 29.261 3.120 18.896 o 7 7 8 0.004 0.871 3.343 29.426 o 7 8 0 10.986 10.442 3.474 22.432 o 7 8 1 0.601 -0.750 2.955 37.527 o 7 8 2 40.650 45.038 6.081 6.106 o 7 8 3 3.891 4.281 3.287 28.352 o 7 8 4 115.294 133.374 9.617 1.729 o 7 8 5 23.073 17.444 4.212 13.714 o 7 9 0 2.940 4.233 2.563 45.467 o 7 9 1 144.616 146.235 10.512 1.341 o 8 0 0 375.437 348.654 5.064 0.421 o 8 0 2 1714.630 1699.340 14.901 0.021 o 8 0 4 432.001 409.930 6.394 0.316 o 8 0 6 930.367 970.063 10.337 0.068 o 8 0 8 260.994 255.991 5.711 0.773 o 8 0 10 0.300 -0.278 1.746 107.129 o 8 1 0 55.140 49.879 1.296 12.463 o 8 1 1 2177.930 2168.890 13.787 0.013 o 8 1 2 38.642 38.125 0.991 20.741 o 8 1 3 548.416 525.427 4.571 0.203 o 8 1 4 13.393 13.087 0.593 86.948 o 8 1 5 522.646 516.699 3.899 0.219 o 8 1 6 22.703 22.669 0.792 43.431 o 8 1 7 303.327 304.438 3.982 0.604 o 8 1 8 0.251 -0.513 0.671 684.271 o 8 1 9 146.372 143.190 4.535 2.109 o 8 1 10 0.000 0.483 1.537 138.157 o 8 2 0 0.604 1.348 0.434 931.649 o 8 2 1 12.226 10.563 0.548 102.251 o 8 2 2 2083.850 2059.430 12.449 0.015 o 8 2 3 14.447 11.798 0.599 84.803 o 8 2 4 130.629 127.017 1.847 2.896 o 8 2 5 1.518 1.292 0.434 695.715 o 8 2 6 708.924 733.058 6.529 0.117 o 8 2 7 7.676 7.244 0.801 139.267 o 8 2 8 27.788 27.277 1.270 30.572 o 8 2 9 0.063 0.421 0.939 360.411 o 8 2 10 13.456 14.034 3.377 22.081 o 8 2 11 2.476 3.574 3.384 27.464 o 8 3 0 27.616 31.122 1.050 30.431 o 8 3 1 760.855 789.432 5.889 0.102 o 8 3 2 91.540 92.702 1.785 5.153 o 8 3 3 107.280 105.244 2.382 3.917 o 8 3 4 18.175 21.307 1.143 48.044 o 8 3 5 252.216 255.608 4.419 0.832 o 8 3 6 0.165 -0.790 0.691 663.210 o 8 3 7 455.735 495.572 5.269 0.265 o 8 3 8 15.842 17.433 1.409 50.903 o 8 3 9 228.723 235.383 5.581 0.947 o 8 3 10 1.111 2.793 2.956 36.442 o 8 4 0 0.420 0.731 0.588 739.443 o 8 4 1 4.857 4.963 0.604 232.103 o 8 4 2 988.620 1002.510 9.080 0.062 o 8 4 3 123.255 122.917 2.279 3.101 o 8 4 4 95.574 110.229 2.495 4.279 o 8 4 5 13.411 14.405 1.204 65.467 o 8 4 6 489.916 477.577 6.609 0.245 o 8 4 7 35.956 39.898 2.231 17.181 o 8 4 8 9.514 7.173 1.216 93.356 o 8 4 9 9.190 9.132 2.745 34.011 o 8 4 10 8.688 5.084 3.502 23.645 o 8 5 0 13.692 13.276 0.827 78.325 o 8 5 1 1106.020 1189.340 13.715 0.047 o 8 5 2 62.377 52.283 2.452 9.397 o 8 5 3 228.000 234.864 5.808 0.944 o 8 5 4 22.539 19.463 1.811 33.830 o 8 5 5 160.862 159.240 5.269 1.737 o 8 5 6 0.930 0.400 0.979 298.801 o 8 5 7 148.475 141.234 4.372 2.111 o 8 5 8 7.463 6.552 1.787 68.490 o 8 5 9 66.603 70.086 8.507 3.036 o 8 6 0 51.850 54.470 2.253 11.232 o 8 6 1 0.315 0.164 1.005 311.763 o 8 6 2 642.110 668.912 8.948 0.139 o 8 6 3 61.112 53.047 2.399 9.594 o 8 6 4 160.608 160.448 4.120 1.836 o 8 6 5 2.642 1.588 1.226 168.014 o 8 6 6 137.979 138.403 4.828 2.239 o 8 6 7 6.877 4.423 1.733 75.991 o 8 7 0 0.520 1.576 1.505 135.669 o 8 7 1 488.883 521.399 8.781 0.227 o 8 7 2 50.615 47.961 3.071 10.447 o 8 7 3 58.559 62.058 3.263 8.186 o 8 7 4 3.169 7.122 1.993 67.003 o 8 7 5 52.342 52.429 6.141 5.349 o 8 7 6 2.564 5.209 3.212 29.951 o 8 8 0 8.140 6.658 3.127 28.638 o 8 8 1 2.797 6.351 2.969 34.228 o 9 0 0 911.335 923.474 12.685 0.071 o 9 0 2 1308.270 1240.320 19.192 0.036 o 9 0 4 298.507 305.082 5.101 0.604 o 9 0 6 477.347 502.422 10.271 0.235 o 9 0 8 19.699 27.206 3.020 20.791 o 9 1 0 23.980 20.869 0.964 41.214 o 9 1 1 86.789 84.660 2.077 5.620 o 9 1 2 4.402 5.608 0.560 244.673 o 9 1 3 282.617 306.728 4.521 0.649 o 9 1 4 27.520 27.930 0.943 32.708 o 9 1 5 356.088 381.808 3.514 0.432 o 9 1 6 5.073 5.244 0.498 242.218 o 9 1 7 53.488 54.237 2.050 11.279 o 9 1 8 20.426 22.785 2.040 31.399 o 9 1 9 49.442 43.190 5.092 7.109 o 9 2 0 275.992 270.697 3.083 0.738 o 9 2 1 28.427 28.440 1.119 30.490 o 9 2 2 652.197 649.534 5.315 0.142 o 9 2 3 21.144 16.583 0.766 52.318 o 9 2 4 396.696 404.097 4.489 0.362 o 9 2 5 8.063 9.081 0.832 124.148 o 9 2 6 529.071 557.548 5.959 0.203 o 9 2 7 0.093 0.460 0.746 553.069 o 9 2 8 4.618 2.460 0.898 202.828 o 9 2 9 28.930 27.393 5.363 8.620 o 9 3 0 9.394 14.039 0.887 94.575 o 9 3 1 5.965 6.371 0.550 198.989 o 9 3 2 0.778 0.903 0.472 863.042 o 9 3 3 129.002 116.078 2.806 2.964 o 9 3 4 3.302 1.515 0.697 317.665 o 9 3 5 132.350 120.882 3.005 2.792 o 9 3 6 3.894 4.559 0.864 203.912 o 9 3 7 50.517 47.478 1.864 12.950 o 9 3 8 1.824 4.501 1.471 121.433 o 9 4 0 39.978 45.118 1.661 16.817 o 9 4 1 2.052 1.581 0.488 533.909 o 9 4 2 176.581 201.145 3.259 1.494 o 9 4 3 6.431 6.774 0.909 143.818 o 9 4 4 319.728 318.719 4.983 0.542 o 9 4 5 11.714 8.221 1.209 81.606 o 9 4 6 463.512 476.762 7.778 0.259 o 9 4 7 3.032 1.386 1.380 137.170 o 9 4 8 0.336 -1.736 3.058 35.190 o 9 5 0 23.646 22.273 1.199 38.283 o 9 5 1 65.202 60.640 2.379 8.551 o 9 5 2 0.013 -0.102 0.882 424.190 o 9 5 3 56.406 65.516 2.563 9.163 o 9 5 4 19.499 21.056 1.790 36.368 o 9 5 5 95.009 89.075 3.887 4.275 o 9 5 6 3.739 1.836 1.333 136.522 o 9 5 7 13.247 12.854 2.050 43.529 o 9 6 0 316.969 303.821 7.912 0.530 o 9 6 1 6.067 6.751 1.280 108.496 o 9 6 2 364.488 379.629 6.877 0.404 o 9 6 3 0.640 1.487 1.195 205.566 o 9 6 4 84.866 86.062 3.825 4.842 o 9 6 5 46.773 43.062 3.141 11.313 o 9 6 6 102.655 102.527 5.288 3.252 o 9 7 0 0.119 -0.784 2.760 43.311 o 9 7 1 49.308 71.680 7.630 3.861 o 9 8 0 22.363 15.013 3.824 16.154 o 10 0 0 8.628 7.607 0.925 118.287 o 10 0 2 702.341 739.847 12.908 0.113 o 10 0 4 3.489 1.969 0.813 258.919 o 10 0 6 55.211 57.189 3.825 7.996 o 10 0 8 306.734 319.817 16.856 0.393 o 10 1 0 17.491 17.402 1.048 55.045 o 10 1 1 201.403 186.607 3.747 1.324 o 10 1 2 0.110 0.377 0.629 760.859 o 10 1 3 792.923 816.395 7.909 0.094 o 10 1 4 22.111 23.274 1.004 41.786 o 10 1 5 161.332 163.384 3.205 1.878 o 10 1 6 12.782 13.566 1.154 70.307 o 10 1 7 547.239 596.853 13.975 0.171 o 10 1 8 0.577 0.827 2.912 38.392 o 10 2 0 102.704 101.020 2.090 4.268 o 10 2 1 19.691 18.677 0.866 51.858 o 10 2 2 728.315 743.521 7.337 0.112 o 10 2 3 20.069 16.932 0.875 52.778 o 10 2 4 9.339 10.699 0.957 100.722 o 10 2 5 0.019 0.072 0.739 596.834 o 10 2 6 0.771 2.008 0.843 349.882 o 10 2 7 8.009 4.803 1.789 69.232 o 10 2 8 129.070 149.643 10.508 1.429 o 10 3 0 3.878 5.339 0.714 229.110 o 10 3 1 66.452 73.095 1.884 8.084 o 10 3 2 12.352 11.154 0.780 91.098 o 10 3 3 423.824 423.403 6.017 0.318 o 10 3 4 11.411 11.979 1.124 79.215 o 10 3 5 27.129 26.592 1.849 26.868 o 10 3 6 0.121 -0.612 1.165 240.939 o 10 3 7 875.528 889.607 21.014 0.072 o 10 4 0 3.332 5.350 0.724 240.724 o 10 4 1 29.886 28.520 1.576 26.315 o 10 4 2 312.026 325.968 5.649 0.544 o 10 4 3 1.468 2.151 0.985 252.556 o 10 4 4 0.983 2.458 1.123 212.822 o 10 4 5 24.353 18.020 1.926 31.471 o 10 4 6 1.308 0.662 1.205 198.297 o 10 4 7 0.871 -0.737 1.692 111.144 o 10 5 0 0.109 -0.367 0.924 381.015 o 10 5 1 75.218 85.206 3.090 5.878 o 10 5 2 87.399 94.617 3.100 4.848 o 10 5 3 384.922 409.885 7.740 0.356 o 10 5 4 12.429 9.325 1.450 66.806 o 10 5 5 35.584 36.072 2.938 15.004 o 10 5 6 2.485 4.284 1.786 86.328 o 10 6 0 0.338 -0.218 1.825 97.984 o 10 6 1 4.304 5.806 1.777 78.775 o 10 7 0 0.032 -1.678 2.664 46.554 o 11 0 0 1216.080 1220.940 13.963 0.041 o 11 0 2 456.516 501.498 9.085 0.252 o 11 0 4 297.249 295.519 7.890 0.579 o 11 0 6 3.690 -0.827 2.913 36.794 o 11 1 0 12.050 10.814 0.934 87.109 o 11 1 1 9.117 9.137 0.862 113.392 o 11 1 2 0.416 1.042 0.603 681.642 o 11 1 3 88.222 85.341 2.415 5.365 o 11 1 4 5.339 5.226 1.041 147.455 o 11 1 5 260.354 285.595 8.900 0.659 o 11 1 6 1.713 0.780 1.679 106.696 o 11 1 7 102.972 87.932 8.405 2.384 o 11 2 0 893.620 920.969 8.601 0.075 o 11 2 1 5.410 4.742 0.776 190.674 o 11 2 2 238.346 245.424 4.422 0.911 o 11 2 3 1.022 -0.042 0.901 350.193 o 11 2 4 448.918 456.581 7.929 0.277 o 11 2 5 0.119 1.241 1.024 288.810 o 11 2 6 17.498 12.062 3.755 17.999 o 11 3 0 2.680 7.940 1.220 135.641 o 11 3 1 16.267 13.644 1.652 47.974 o 11 3 2 2.012 1.627 0.937 263.000 o 11 3 3 0.384 0.322 0.992 313.571 o 11 3 4 1.267 2.793 1.318 158.040 o 11 3 5 125.250 114.663 4.269 2.812 o 11 3 6 0.121 -0.475 1.655 120.025 o 11 4 0 394.367 407.230 9.995 0.333 o 11 4 1 0.396 0.148 1.012 304.981 o 11 4 2 139.013 132.637 3.949 2.396 o 11 4 3 5.912 3.625 1.240 124.381 o 11 4 4 439.339 441.972 7.532 0.291 o 11 4 5 2.340 3.739 1.281 149.030 o 11 4 6 27.119 21.715 2.979 19.435 o 11 5 0 1.102 0.158 1.265 188.465 o 11 5 1 5.592 3.169 1.457 104.724 o 11 5 2 12.742 10.293 1.960 48.236 o 11 6 0 508.633 505.614 22.263 0.173 o 12 0 0 15.452 11.578 1.682 50.327 o 12 0 2 174.387 176.539 5.504 1.495 o 12 0 4 368.620 405.391 15.873 0.309 o 12 1 0 10.424 9.379 1.019 94.775 o 12 1 1 179.661 171.513 4.634 1.530 o 12 1 2 0.271 -0.263 1.059 285.679 o 12 1 3 123.600 122.556 6.407 2.318 o 12 1 4 17.451 17.668 1.980 37.352 o 12 1 5 41.022 39.142 2.932 13.381 o 12 2 0 36.097 34.244 1.757 20.233 o 12 2 1 0.075 -0.451 0.872 429.746 o 12 2 2 131.736 127.109 3.959 2.591 o 12 2 3 4.008 6.783 1.444 104.826 o 12 2 4 120.190 100.255 4.649 3.018 o 12 2 5 16.633 8.055 3.701 19.105 o 12 3 0 0.742 -0.750 1.243 201.362 o 12 3 1 209.303 224.329 5.001 1.095 o 12 3 2 1.911 2.210 1.440 133.383 o 12 3 3 141.894 140.499 5.030 2.132 o 12 3 4 0.006 0.059 1.404 167.361 o 12 3 5 3.152 0.925 3.047 33.820 o 12 4 0 2.383 2.725 1.711 96.171 o 12 4 1 3.990 5.021 2.183 58.072 o 12 4 2 87.995 86.530 6.110 3.540 o 12 4 3 0.941 0.000 2.270 62.673 o 12 4 4 100.886 83.040 8.896 2.303 o 13 0 0 231.801 211.132 7.792 0.910 o 13 0 2 6.493 8.132 2.440 43.761 o 13 1 0 7.997 9.539 1.537 75.761 o 13 1 1 344.789 352.312 7.874 0.442 o 13 1 2 1.737 2.772 1.470 128.003 o 13 1 3 3.052 4.446 1.858 78.951 o 13 2 0 405.325 418.558 10.140 0.317 o 13 2 1 0.002 1.084 1.610 124.141 o 14 0 0 31.433 25.122 4.769 10.089 o 14 1 0 1.837 3.339 2.751 41.086 o ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.234 _oxdiff_exptl_absorpt_empirical_full_min 0.781 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-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_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy Mn1 Mn 0.0 0.5 0.5 0.02456(11) Uani 1.000000 2 S T P S2 S 0.46395(4) 0.49792(4) 0.67962(3) 0.03053(12) Uani 1.000000 1 . . . S5 S 0.17699(4) -0.00685(4) 0.74270(3) 0.03481(13) Uani 1.000000 1 . . . O8 O -0.02584(12) 0.67377(15) 0.62107(8) 0.0464(3) Uani 1.000000 1 . . . H8a H 0.0470(3) 0.7208(17) 0.6603(8) 0.0696(4) Uiso 1.000000 1 GR . . H8b H -0.0482(15) 0.6083(3) 0.6640(7) 0.0696(4) Uiso 1.000000 1 GR . . N11 N 0.64331(12) 1.00339(10) 0.54685(9) 0.0209(2) Uani 1.000000 1 . . . N7 N 0.03609(13) 0.25678(18) 0.60164(10) 0.0446(3) Uani 1.000000 1 . . . N4 N 0.20576(13) 0.5471(2) 0.55738(12) 0.0468(3) Uani 1.000000 1 . . . C10 C 0.43816(11) 0.82949(15) 0.46500(9) 0.0246(2) Uani 1.000000 1 . . . H10a H 0.39116(11) 0.72480(15) 0.47499(9) 0.0296(3) Uiso 1.000000 1 R . . H10b H 0.45435(11) 0.81052(15) 0.40144(9) 0.0296(3) Uiso 1.000000 1 R . . C9 C 0.56525(12) 0.84186(15) 0.55524(9) 0.0252(2) Uani 1.000000 1 . . . H9a H 0.61406(12) 0.73169(15) 0.55790(9) 0.0303(3) Uiso 1.000000 1 R . . H9b H 0.54936(12) 0.85010(15) 0.61953(9) 0.0303(3) Uiso 1.000000 1 R . . C13 C 0.69180(15) 0.98290(17) 0.45903(11) 0.0292(3) Uani 1.000000 1 . . . H13a H 0.62026(15) 0.9699(12) 0.39465(14) 0.0439(4) Uiso 1.000000 1 GR . . H13b H 0.7405(7) 1.0887(5) 0.4559(4) 0.0439(4) Uiso 1.000000 1 GR . . H13c H 0.7455(7) 0.8770(6) 0.4707(3) 0.0439(4) Uiso 1.000000 1 GR . . C6 C 0.09390(12) 0.14634(16) 0.65858(9) 0.0292(3) Uani 1.000000 1 . . . C3 C 0.31281(14) 0.52436(16) 0.60892(11) 0.0271(3) Uani 1.000000 1 . . . C12 C 0.75806(15) 1.02069(18) 0.64624(11) 0.0328(3) Uani 1.000000 1 . . . H12a H 0.8091(5) 1.1228(8) 0.6414(3) 0.0492(5) Uiso 1.000000 1 GR . . H12b H 0.72968(15) 1.0385(14) 0.70323(15) 0.0492(5) Uiso 1.000000 1 GR . . H12c H 0.8087(5) 0.9118(6) 0.6575(4) 0.0492(5) Uiso 1.000000 1 GR . . 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 Mn1 0.02494(19) 0.02694(18) 0.02267(18) -0.00005(8) 0.00972(13) 0.00214(8) S2 0.0294(2) 0.0331(2) 0.0275(2) 0.00225(10) 0.00864(15) 0.00086(10) S5 0.0378(3) 0.0338(2) 0.0330(2) 0.00582(11) 0.01314(18) 0.00519(11) O8 0.0632(7) 0.0445(6) 0.0431(5) -0.0161(5) 0.0331(5) -0.0125(4) N11 0.0224(6) 0.0217(5) 0.0213(5) 0.0005(3) 0.0112(4) 0.0002(3) N7 0.0526(8) 0.0398(7) 0.0461(7) 0.0066(6) 0.0235(6) 0.0158(5) N4 0.0305(7) 0.0551(7) 0.0508(8) -0.0051(6) 0.0102(6) 0.0051(7) C10 0.0270(6) 0.0170(5) 0.0321(6) -0.0006(4) 0.0135(5) -0.0030(4) C9 0.0274(6) 0.0194(5) 0.0310(6) 0.0012(4) 0.0132(5) 0.0055(4) C13 0.0297(7) 0.0366(7) 0.0283(6) -0.0001(4) 0.0187(6) -0.0030(4) C6 0.0340(6) 0.0294(6) 0.0300(6) -0.0022(5) 0.0187(5) 0.0010(4) C3 0.0306(7) 0.0249(5) 0.0289(6) -0.0047(4) 0.0144(5) 0.0003(4) C12 0.0255(7) 0.0441(7) 0.0257(6) -0.0013(5) 0.0055(5) -0.0021(5) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Mn 0.34779 0.73263 11.28190 7.35730 3.01930 2.24410 5.34090 0.34320 17.86740 83.75430 1.089599967 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.866900026798 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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 O8 Mn1 O8 180.0 3_566 . ? N7 Mn1 O8 91.72(5) 3_566 3_566 ? N7 Mn1 O8 91.72(5) . . ? N7 Mn1 O8 88.28(5) 3_566 . ? N7 Mn1 O8 88.28(5) . 3_566 ? N7 Mn1 N7 180.0 . 3_566 ? N4 Mn1 O8 87.37(5) 3_566 . ? N4 Mn1 O8 92.63(5) 3_566 3_566 ? N4 Mn1 O8 87.37(5) . 3_566 ? N4 Mn1 O8 92.63(5) . . ? N4 Mn1 N7 91.51(6) 3_566 . ? N4 Mn1 N7 88.49(6) . . ? N4 Mn1 N7 91.51(6) . 3_566 ? N4 Mn1 N7 88.49(6) 3_566 3_566 ? N4 Mn1 N4 180.0 3_566 . ? H8a O8 Mn1 110.5 . . ? H8b O8 Mn1 110.4 . . ? H8b O8 H8a 103.5 . . ? C9 N11 C10 107.93(10) . 3_676 ? C13 N11 C10 112.10(9) . 3_676 ? C13 N11 C9 111.92(9) . . ? C12 N11 C10 108.17(9) . 3_676 ? C12 N11 C9 108.80(10) . . ? C12 N11 C13 107.82(11) . . ? C6 N7 Mn1 158.20(12) . 3_566 ? C3 N4 Mn1 156.96(13) . . ? H10a C10 N11 108.98(6) . 3_676 ? H10b C10 N11 108.98(6) . 3_676 ? H10b C10 H10a 107.8 . . ? C9 C10 N11 112.99(9) . 3_676 ? C9 C10 H10a 108.98(6) . . ? C9 C10 H10b 108.98(7) . . ? C10 C9 N11 112.41(9) . . ? H9a C9 N11 109.12(6) . . ? H9a C9 C10 109.12(6) . . ? H9b C9 N11 109.12(6) . . ? H9b C9 C10 109.12(7) . . ? H9b C9 H9a 107.9 . . ? H13a C13 N11 109.5 . . ? H13b C13 N11 109.5 . . ? H13b C13 H13a 109.5 . . ? H13c C13 N11 109.5 . . ? H13c C13 H13a 109.5 . . ? H13c C13 H13b 109.5 . . ? N7 C6 S5 178.26(12) . . ? N4 C3 S2 178.30(12) . . ? H12a C12 N11 109.5 . . ? H12b C12 N11 109.5 . . ? H12b C12 H12a 109.5 . . ? H12c C12 N11 109.5 . . ? H12c C12 H12a 109.5 . . ? H12c C12 H12b 109.5 . . ? 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 Mn1 O8 2.2071(10) . ? Mn1 O8 2.2071(10) 3_566 ? Mn1 N7 2.2182(12) 3_566 ? Mn1 N7 2.2182(12) . ? Mn1 N4 2.1714(14) . ? Mn1 N4 2.1714(14) 3_566 ? S2 C3 1.6265(15) . ? S5 C6 1.6418(13) . ? O8 H8a 0.8691 . ? O8 H8b 0.8690 . ? N11 C10 1.5027(15) 3_676 ? N11 C9 1.5035(15) . ? N11 C13 1.5076(16) . ? N11 C12 1.5047(19) . ? N7 C6 1.1512(17) . ? N4 C3 1.161(2) . ? C10 H10a 0.9700 . ? C10 H10b 0.9700 . ? C10 C9 1.5136(19) . ? C9 H9a 0.9700 . ? C9 H9b 0.9700 . ? C13 H13a 0.9600 . ? C13 H13b 0.9600 . ? C13 H13c 0.9600 . ? C12 H12a 0.9600 . ? C12 H12b 0.9600 . ? C12 H12c 0.9600 . ?