#------------------------------------------------------------------------------ #$Date: 2025-01-18 03:19:11 +0200 (Sat, 18 Jan 2025) $ #$Revision: 297374 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573718.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_1573718 _journal_paper_doi 10.1039/D4OB01942C _chemical_formula_sum 'C20 H22 O2 Se2' _chemical_formula_weight 452.29 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2024-10-30 deposited with the CCDC. 2025-01-17 downloaded from the CCDC. ; _cell_angle_alpha 71.641(6) _cell_angle_beta 70.303(6) _cell_angle_gamma 63.501(6) _cell_formula_units_Z 2 _cell_length_a 10.0831(14) _cell_length_b 10.4303(15) _cell_length_c 10.7237(16) _cell_measurement_reflns_used 2360 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 20.88 _cell_measurement_theta_min 2.53 _cell_volume 932.0(2) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Mercury 2024.2.0' _computing_structure_refinement 'SHELXL-2014 (Sheldrick 2014)' _computing_structure_solution 'SHELXS-97 (Sheldrick 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1552 _diffrn_reflns_av_unetI/netI 0.0882 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 24783 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.745 _diffrn_reflns_theta_min 2.225 _exptl_absorpt_coefficient_mu 3.976 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.6696 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker,2014)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.612 _exptl_crystal_description plate _exptl_crystal_F_000 452 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.060 _refine_diff_density_max 0.474 _refine_diff_density_min -0.410 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 217 _refine_ls_number_reflns 3552 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.012 _refine_ls_R_factor_all 0.1052 _refine_ls_R_factor_gt 0.0561 _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^)+(0.0304P)^2^+0.9969P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0915 _refine_ls_wR_factor_ref 0.1065 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2274 _reflns_number_total 3552 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ob01942c3.cif _cod_data_source_block shelx_CCDC1 _cod_database_code 1573718 _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_estimated_absorpt_t_min 0.535 _shelx_estimated_absorpt_t_max 0.796 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL shelxt_a.res in P-1 CELL 0.71073 10.0831 10.4303 10.7237 71.641 70.303 63.501 ZERR 2.00 0.0014 0.0015 0.0016 0.006 0.006 0.006 LATT 1 SFAC C H O SE UNIT 40 44 4 4 MERG 2 OMIT 0 0 1 OMIT -4 0 9 OMIT 7 -5 1 OMIT -2 -4 1 OMIT -1 -5 2 OMIT 4 5 1 OMIT 0 -1 2 OMIT -2 3 0 OMIT 0 -2 2 OMIT -6 6 3 OMIT 2 5 6 OMIT 6 11 0 OMIT -6 -7 1 OMIT -1 8 2 OMIT 4 1 2 OMIT 6 11 5 OMIT -3 -3 2 OMIT -2 0 10 OMIT 3 6 5 FMAP 2 PLAN 20 SIZE 0.060 0.120 0.180 ACTA BOND $H LIST 6 L.S. 10 TEMP 0.00 WGHT 0.030400 0.996900 FVAR 0.17831 SE2 4 0.503086 1.130696 0.269525 11.00000 0.06174 0.04307 = 0.04374 -0.00400 -0.01448 -0.03055 SE1 4 0.989016 0.378353 0.284336 11.00000 0.04490 0.04898 = 0.05792 -0.00264 -0.02517 -0.01254 O1 3 0.670925 0.621737 0.368026 11.00000 0.04786 0.05884 = 0.04790 -0.02430 -0.01657 -0.01535 O2 3 0.598890 0.879123 0.122983 11.00000 0.05114 0.05063 = 0.05116 -0.01609 0.01421 -0.03031 C7 1 0.675734 0.574726 0.273764 11.00000 0.03489 0.02754 = 0.03229 -0.00513 -0.00423 -0.01298 C15 1 0.491809 0.879129 0.219119 11.00000 0.03794 0.02761 = 0.03722 0.00232 -0.00953 -0.01294 C7A 1 0.817390 0.465835 0.212859 11.00000 0.03912 0.03428 = 0.03467 -0.00453 -0.01246 -0.01367 C6 1 0.537286 0.618648 0.217582 11.00000 0.03189 0.03651 = 0.02613 -0.00874 -0.00368 -0.01593 C14 1 0.413782 0.770206 0.252132 11.00000 0.03511 0.03986 = 0.03018 -0.00609 -0.00322 -0.01797 C3A 1 0.838794 0.411962 0.103735 11.00000 0.03700 0.03764 = 0.04367 -0.01177 -0.00772 -0.01449 C15A 1 0.424851 0.987354 0.302954 11.00000 0.04153 0.02422 = 0.03988 -0.00074 -0.01715 -0.01294 C11A 1 0.303987 1.001331 0.411623 11.00000 0.03864 0.03441 = 0.03492 -0.00316 -0.01278 -0.01261 C5 1 0.590666 0.615262 0.066819 11.00000 0.03722 0.04394 = 0.03741 -0.01008 -0.01242 -0.01113 AFIX 23 H5A 2 0.503331 0.636820 0.033309 11.00000 -1.20000 H5B 2 0.629235 0.692250 0.020127 11.00000 -1.20000 AFIX 0 C9 1 0.472782 0.496537 0.290061 11.00000 0.04395 0.03669 = 0.04650 -0.01144 -0.00582 -0.01987 AFIX 33 H9A 2 0.438295 0.496139 0.385215 11.00000 -1.50000 H9B 2 0.389027 0.514717 0.254625 11.00000 -1.50000 H9C 2 0.551253 0.403464 0.275031 11.00000 -1.50000 AFIX 0 C11 1 0.263431 1.119265 0.477231 11.00000 0.04207 0.03850 = 0.03305 -0.01295 -0.00989 -0.00554 C10 1 0.353123 1.196066 0.418080 11.00000 0.06204 0.03266 = 0.04228 -0.00887 -0.01546 -0.01685 AFIX 43 H10 2 0.340991 1.275364 0.449064 11.00000 -1.20000 AFIX 0 C4 1 0.712441 0.472413 0.031401 11.00000 0.04712 0.04903 = 0.04125 -0.01875 -0.00733 -0.01738 AFIX 23 H4A 2 0.666239 0.401521 0.054008 11.00000 -1.20000 H4B 2 0.755167 0.487007 -0.065236 11.00000 -1.20000 AFIX 0 C3 1 0.982548 0.297958 0.070803 11.00000 0.03957 0.03469 = 0.05974 -0.01585 -0.00198 -0.01027 C12 1 0.224049 0.898485 0.451569 11.00000 0.04609 0.04826 = 0.05213 -0.01741 0.00239 -0.02334 AFIX 23 H12A 2 0.134458 0.944617 0.414364 11.00000 -1.20000 H12B 2 0.190596 0.877566 0.549182 11.00000 -1.20000 AFIX 0 C13 1 0.326199 0.756630 0.402130 11.00000 0.04014 0.03558 = 0.03655 -0.00542 0.00602 -0.01980 AFIX 23 H13A 2 0.264194 0.701668 0.416816 11.00000 -1.20000 H13B 2 0.400025 0.699919 0.457539 11.00000 -1.20000 AFIX 0 C17 1 0.297127 0.840119 0.162664 11.00000 0.03919 0.04621 = 0.06788 -0.00971 -0.02476 -0.00915 AFIX 33 H17A 2 0.244460 0.777157 0.178650 11.00000 -1.50000 H17B 2 0.225082 0.933027 0.184483 11.00000 -1.50000 H17C 2 0.349405 0.853584 0.069308 11.00000 -1.50000 AFIX 0 C2 1 1.076570 0.267406 0.150948 11.00000 0.03867 0.03355 = 0.08433 -0.01252 -0.00672 -0.00846 AFIX 43 H2 2 1.175403 0.197540 0.140005 11.00000 -1.20000 AFIX 0 C16 1 0.135943 1.150188 0.601535 11.00000 0.05948 0.06727 = 0.06093 -0.03119 -0.01340 -0.01504 AFIX 33 H16A 2 0.087258 1.082062 0.626049 11.00000 -1.50000 H16B 2 0.176660 1.140320 0.674611 11.00000 -1.50000 H16C 2 0.062843 1.247845 0.582989 11.00000 -1.50000 AFIX 0 C8 1 1.024394 0.222523 -0.043076 11.00000 0.05328 0.05217 = 0.08489 -0.03477 -0.00271 -0.00680 AFIX 33 H8A 2 0.940201 0.262191 -0.085073 11.00000 -1.50000 H8B 2 1.111351 0.237247 -0.108421 11.00000 -1.50000 H8C 2 1.048410 0.119854 -0.008613 11.00000 -1.50000 AFIX 0 HKLF 4 REM shelxt_a.res in P-1 REM R1 = 0.0561 for 2274 Fo > 4sig(Fo) and 0.1052 for all 3552 data REM 217 parameters refined using 0 restraints END WGHT 0.0301 1.0162 REM Highest difference peak 0.474, deepest hole -0.410, 1-sigma level 0.091 Q1 1 0.1243 1.0221 0.6990 11.00000 0.05 0.47 Q2 1 0.8914 0.3749 0.2740 11.00000 0.05 0.43 Q3 1 1.0782 0.4403 0.1805 11.00000 0.05 0.41 Q4 1 1.0053 0.4408 -0.0178 11.00000 0.05 0.38 Q5 1 0.9806 0.4362 0.2304 11.00000 0.05 0.37 Q6 1 0.0333 1.1610 0.5838 11.00000 0.05 0.36 Q7 1 0.7553 0.3968 -0.0483 11.00000 0.05 0.34 Q8 1 0.1802 1.4217 0.4536 11.00000 0.05 0.32 Q9 1 0.5099 0.4025 0.1759 11.00000 0.05 0.31 Q10 1 0.9180 0.2746 -0.2221 11.00000 0.05 0.31 Q11 1 0.1572 1.0724 0.6801 11.00000 0.05 0.30 Q12 1 0.8489 0.4423 0.0192 11.00000 0.05 0.30 Q13 1 -0.0616 1.3720 0.6768 11.00000 0.05 0.30 Q14 1 -0.0242 1.1809 0.6516 11.00000 0.05 0.29 Q15 1 0.4749 0.8052 0.2468 11.00000 0.05 0.29 Q16 1 0.7028 0.9404 0.0328 11.00000 0.05 0.28 Q17 1 0.3425 0.7752 0.3139 11.00000 0.05 0.28 Q18 1 0.1451 1.2192 0.6080 11.00000 0.05 0.28 Q19 1 1.0440 0.2062 -0.2062 11.00000 0.05 0.28 Q20 1 0.5634 1.1815 0.1432 11.00000 0.05 0.28 ; _shelx_res_checksum 5414 _shelx_hkl_file ; -1 0 0 85.13 5.35 -1 0 0 95.41 5.37 1 0 0 103.32 5.40 1 0 0 98.49 5.38 1 0 0 107.14 5.38 -2 0 0 356.50 19.29 -2 0 0 386.10 19.35 2 0 0 350.98 19.24 2 0 0 354.30 19.30 2 0 0 365.66 19.31 -3 0 0 25.13 2.68 -3 0 0 22.16 2.72 -3 0 0 18.49 2.55 3 0 0 24.91 2.70 3 0 0 19.50 2.56 3 0 0 26.91 2.83 -4 0 0 201.87 11.83 -4 0 0 203.26 11.95 -4 0 0 215.20 12.02 4 0 0 206.23 11.92 4 0 0 214.34 12.02 4 0 0 198.54 11.81 -5 0 0 -0.17 1.86 -5 0 0 0.42 2.09 -5 0 0 0.05 1.72 -5 0 0 1.64 1.36 5 0 0 -1.79 1.62 5 0 0 1.07 1.89 5 0 0 -2.65 1.60 -6 0 0 117.24 7.19 -6 0 0 105.68 7.81 -6 0 0 110.09 7.86 -6 0 0 108.99 7.85 6 0 0 122.39 8.07 6 0 0 112.81 7.87 6 0 0 115.83 7.78 -7 0 0 3.85 3.06 -7 0 0 0.48 2.46 -7 0 0 5.88 2.50 -7 0 0 4.40 1.91 7 0 0 2.03 2.80 7 0 0 3.84 2.51 7 0 0 4.85 2.79 -8 0 0 19.72 4.08 -8 0 0 18.01 2.88 -8 0 0 14.79 3.65 -8 0 0 14.98 3.79 8 0 0 17.94 4.08 8 0 0 15.06 3.63 8 0 0 19.16 4.02 -9 0 0 1.85 1.94 -9 0 0 6.25 3.86 -9 0 0 -5.82 2.77 -9 0 0 -2.11 2.81 -9 0 0 -0.39 2.94 9 0 0 5.91 3.42 9 0 0 -2.49 2.80 9 0 0 -2.19 2.62 -10 0 0 14.79 4.53 -10 0 0 14.61 2.71 -10 0 0 12.55 4.15 -10 0 0 9.07 4.26 10 0 0 8.04 3.79 10 -1 0 -1.01 3.24 10 -1 0 3.87 4.02 -10 1 0 -3.52 3.27 -10 1 0 1.88 2.18 -10 1 0 1.74 3.77 -10 1 0 3.54 4.05 -10 1 0 4.10 3.76 9 -1 0 6.47 3.68 9 -1 0 6.66 3.51 9 -1 0 7.90 4.12 -9 1 0 5.80 2.68 -9 1 0 12.28 3.83 -9 1 0 11.25 4.00 -9 1 0 6.49 3.64 -9 1 0 6.46 3.58 8 -1 0 0.32 2.94 8 -1 0 6.40 3.22 8 -1 0 -2.50 2.61 -8 1 0 3.04 2.10 -8 1 0 0.94 3.03 -8 1 0 -1.99 2.92 -8 1 0 4.28 3.62 7 -1 0 34.66 5.13 7 -1 0 27.15 4.40 7 -1 0 31.51 4.80 -7 1 0 36.38 4.81 -7 1 0 38.26 4.94 -7 1 0 41.65 5.14 6 -1 0 11.69 2.98 6 -1 0 12.72 3.43 6 -1 0 10.92 3.12 -6 1 0 13.99 3.19 -6 1 0 14.15 3.44 -6 1 0 11.59 2.95 5 -1 0 69.43 6.08 5 -1 0 69.03 5.75 5 -1 0 79.69 5.99 -5 1 0 83.18 6.17 -5 1 0 83.48 6.03 -5 1 0 74.72 6.00 4 -1 0 0.03 1.80 4 -1 0 -2.88 2.08 4 -1 0 0.95 1.97 -4 1 0 0.30 1.89 -4 1 0 0.93 1.95 -4 1 0 2.80 2.08 3 -1 0 65.21 4.77 3 -1 0 63.14 5.00 3 -1 0 63.47 4.73 -3 1 0 63.36 4.99 -3 1 0 65.83 4.90 -3 1 0 65.22 4.81 2 -1 0 5.65 1.84 2 -1 0 10.83 1.81 2 -1 0 10.98 2.29 -2 1 0 10.76 2.18 -2 1 0 10.09 2.22 -2 1 0 8.17 1.69 1 -1 0 157.13 9.50 1 -1 0 173.43 9.60 1 -1 0 178.99 9.52 -1 1 0 171.48 9.49 -1 1 0 182.89 9.60 -1 1 0 169.27 9.55 0 -1 0 0.82 0.80 0 -1 0 1.62 0.95 0 -1 0 0.40 0.83 0 -1 0 4.21 1.03 0 -1 0 2.03 0.57 0 -1 0 1.52 0.59 0 1 0 3.13 0.93 0 1 0 3.39 0.58 0 1 0 4.04 0.85 0 1 0 3.88 0.83 0 1 0 3.42 0.72 0 1 0 3.23 0.75 -1 -1 0 247.56 13.80 -1 -1 0 263.51 14.01 -1 -1 0 264.88 14.02 1 1 0 254.94 14.02 1 1 0 266.62 13.97 1 1 0 263.86 13.78 1 1 0 271.18 13.82 -2 -1 0 -0.74 0.74 -2 -1 0 0.25 1.01 -2 -1 0 -0.24 0.26 2 1 0 -0.10 0.77 2 1 0 1.25 1.01 2 1 0 0.87 1.06 2 1 0 -0.88 0.72 2 1 0 0.31 1.32 -3 -1 0 247.38 12.61 -3 -1 0 252.11 12.74 -3 -1 0 232.18 12.86 3 1 0 221.81 12.67 3 1 0 253.95 12.95 3 1 0 204.34 12.52 -4 -1 0 -0.29 1.09 -4 -1 0 -1.83 1.32 -4 -1 0 1.03 1.49 4 1 0 0.02 1.33 4 1 0 1.63 1.75 4 1 0 0.34 1.41 -5 -1 0 28.53 2.64 -5 -1 0 33.22 3.58 -5 -1 0 30.88 3.33 5 1 0 33.23 3.44 5 1 0 28.03 3.34 5 1 0 31.87 3.03 -6 -1 0 5.02 1.58 -6 -1 0 5.37 2.48 -6 -1 0 2.62 2.03 6 1 0 3.85 2.27 6 1 0 6.13 1.98 6 1 0 7.49 2.16 -7 -1 0 7.39 2.73 -7 -1 0 8.41 2.80 -7 -1 0 6.43 1.81 7 1 0 7.47 2.42 7 1 0 2.21 2.37 7 1 0 10.76 2.85 -8 -1 0 5.93 3.52 -8 -1 0 4.41 1.87 -8 -1 0 4.87 2.89 -8 -1 0 3.49 2.47 8 1 0 3.11 2.88 8 1 0 5.39 2.93 -9 -1 0 8.97 3.50 -9 -1 0 3.27 3.31 -9 -1 0 -0.27 3.52 9 1 0 4.92 3.12 -10 -1 0 -0.60 2.29 -10 -1 0 5.14 3.89 -10 -1 0 -0.44 3.09 -10 -1 0 -1.75 3.26 10 1 0 -1.62 3.06 -11 -1 0 6.11 3.95 -11 -1 0 -3.64 3.43 -11 -1 0 8.16 4.31 -11 -1 0 1.75 4.13 11 1 0 6.19 3.28 11 1 0 -2.30 3.47 11 1 0 3.72 4.15 9 -2 0 7.65 4.64 9 -2 0 0.82 3.56 9 -2 0 3.92 3.57 -9 2 0 -0.16 3.69 -9 2 0 6.33 4.12 -9 2 0 3.28 3.74 -9 2 0 -0.03 2.39 -9 2 0 6.55 3.25 8 -2 0 5.11 3.69 8 -2 0 6.46 3.53 8 -2 0 4.89 3.42 -8 2 0 5.71 3.55 -8 2 0 12.70 4.03 -8 2 0 6.05 3.94 7 -2 0 -2.11 2.62 7 -2 0 -0.69 3.23 7 -2 0 1.53 2.87 -7 2 0 -5.92 2.72 -7 2 0 2.46 3.00 -7 2 0 3.45 3.10 6 -2 0 13.82 3.45 6 -2 0 10.14 3.87 6 -2 0 5.48 3.27 6 -2 0 11.93 3.66 -6 2 0 8.76 3.25 -6 2 0 3.60 3.44 5 -2 0 -3.22 2.20 5 -2 0 -1.83 2.24 5 -2 0 -1.86 2.43 -5 2 0 -3.02 2.31 -5 2 0 -4.56 2.20 -5 2 0 0.57 2.32 4 -2 0 6.71 2.59 4 -2 0 3.78 2.32 4 -2 0 -0.88 2.50 -4 2 0 3.70 2.46 -4 2 0 5.58 2.39 -4 2 0 7.85 2.41 3 -2 0 7.47 2.83 3 -2 0 4.89 2.35 3 -2 0 3.51 2.16 -3 2 0 6.75 2.72 -3 2 0 3.62 2.21 -3 2 0 5.48 2.58 2 -2 0 7.70 2.43 2 -2 0 6.12 2.30 2 -2 0 5.14 1.83 -2 2 0 6.86 2.43 -2 2 0 5.09 1.87 -2 2 0 6.82 2.06 1 -2 0 16.84 2.59 1 -2 0 20.72 2.78 1 -2 0 21.22 2.43 -1 2 0 22.56 2.85 -1 2 0 18.51 2.43 -1 2 0 20.70 2.80 0 -2 0 0.41 1.60 0 -2 0 1.33 0.90 0 -2 0 0.47 1.56 0 -2 0 1.03 1.71 0 -2 0 -0.85 1.45 0 2 0 1.35 1.47 0 2 0 -1.60 1.38 0 2 0 0.36 0.93 0 2 0 2.56 1.74 0 2 0 -1.32 1.42 -1 -2 0 30.05 2.57 -1 -2 0 26.37 2.52 -1 -2 0 30.45 2.81 -1 -2 0 26.37 2.04 -1 -2 0 25.20 2.54 1 2 0 25.34 2.53 1 2 0 28.48 2.50 1 2 0 24.41 1.99 1 2 0 27.96 2.56 1 2 0 23.76 2.75 -2 -2 0 170.54 9.63 -2 -2 0 150.54 9.14 -2 -2 0 162.28 9.44 2 2 0 164.32 9.07 2 2 0 160.36 9.61 2 2 0 168.33 9.14 -3 -2 0 48.28 3.92 -3 -2 0 60.91 4.67 -3 -2 0 56.41 4.72 -3 -2 0 56.56 3.19 3 2 0 54.25 3.77 3 2 0 54.08 3.16 3 2 0 61.97 4.49 3 2 0 54.25 3.91 -4 -2 0 0.06 1.59 -4 -2 0 0.60 1.31 -4 -2 0 -0.15 2.24 -4 -2 0 -0.51 1.02 4 2 0 -1.99 1.31 4 2 0 -0.10 0.97 4 2 0 -1.58 1.10 4 2 0 1.73 2.26 4 2 0 -1.03 1.55 -5 -2 0 1.47 1.37 -5 -2 0 3.40 2.38 -5 -2 0 0.22 1.46 -5 -2 0 1.45 1.91 5 2 0 -0.61 1.20 5 2 0 0.43 1.45 5 2 0 1.27 2.72 5 2 0 2.05 1.84 -6 -2 0 14.07 2.34 -6 -2 0 15.60 2.78 -6 -2 0 15.77 2.49 -6 -2 0 17.82 3.75 6 2 0 13.20 2.48 6 2 0 18.94 2.79 6 2 0 12.24 3.63 6 2 0 13.69 2.32 -7 -2 0 2.25 2.23 -7 -2 0 -1.11 1.81 -7 -2 0 1.42 2.83 -7 -2 0 0.59 2.06 7 2 0 0.61 2.03 7 2 0 1.54 2.32 7 2 0 0.24 2.95 7 2 0 3.41 1.88 -8 -2 0 32.58 4.29 -8 -2 0 29.01 3.88 -8 -2 0 25.06 3.94 -8 -2 0 32.48 5.20 8 2 0 31.80 3.96 8 2 0 24.58 5.09 8 2 0 29.49 4.15 8 2 0 31.69 4.06 -9 -2 0 7.20 3.91 -9 -2 0 8.67 3.35 -9 -2 0 7.14 3.10 -9 -2 0 8.36 2.92 9 2 0 4.89 3.87 9 2 0 4.94 2.80 9 2 0 7.08 2.93 -10 -2 0 -3.08 2.69 -10 -2 0 -1.40 3.71 -10 -2 0 1.52 3.15 -10 -2 0 1.04 3.03 10 2 0 6.95 3.32 10 2 0 7.14 4.66 10 2 0 -0.11 2.66 -11 -2 0 -4.25 3.60 -11 -2 0 3.17 3.40 -11 -2 0 -3.66 3.33 -11 -2 0 6.54 3.57 11 2 0 2.68 4.75 11 2 0 5.25 3.13 11 2 0 5.36 3.10 9 -3 0 9.02 4.80 9 -3 0 3.13 4.34 9 -3 0 3.17 4.05 -9 3 0 0.13 2.63 -9 3 0 -3.50 3.62 -9 3 0 0.93 3.81 -9 3 0 -0.35 4.57 8 -3 0 4.26 4.07 8 -3 0 2.57 3.82 8 -3 0 -1.43 3.21 -8 3 0 6.76 4.20 -8 3 0 5.45 3.75 -8 3 0 -0.01 2.78 7 -3 0 3.87 3.45 7 -3 0 7.13 3.71 7 -3 0 3.05 3.38 -7 3 0 6.91 3.83 -7 3 0 2.54 3.69 -7 3 0 4.14 3.38 6 -3 0 5.35 3.12 6 -3 0 6.50 3.99 6 -3 0 8.53 3.52 -6 3 0 -0.16 3.26 -6 3 0 2.07 3.20 -6 3 0 9.26 3.55 5 -3 0 26.73 4.45 5 -3 0 23.50 4.07 5 -3 0 16.71 3.91 5 -3 0 26.49 4.57 -5 3 0 22.84 4.54 -5 3 0 19.04 4.09 -5 3 0 22.63 4.27 4 -3 0 1.17 2.51 4 -3 0 0.83 2.45 4 -3 0 -0.20 2.41 4 -3 0 1.62 2.96 -4 3 0 -0.54 2.23 -4 3 0 1.16 2.53 -4 3 0 2.16 2.77 3 -3 0 108.20 7.99 3 -3 0 98.53 7.68 3 -3 0 116.96 7.64 3 -3 0 122.72 7.96 -3 3 0 111.26 7.75 -3 3 0 112.04 7.68 -3 3 0 116.64 7.94 2 -3 0 38.07 4.04 2 -3 0 36.35 3.74 2 -3 0 36.99 4.24 2 -3 0 40.22 4.42 -2 3 0 42.38 4.50 -2 3 0 39.77 4.42 -2 3 0 37.91 4.40 1 -3 0 165.21 9.94 1 -3 0 175.00 10.00 1 -3 0 153.86 10.02 1 -3 0 175.66 9.70 1 -3 0 167.31 10.29 -1 3 0 158.76 10.06 -1 3 0 168.73 10.12 -1 3 0 171.35 10.08 0 -3 0 46.19 3.81 0 -3 0 45.94 4.10 0 -3 0 49.44 3.24 0 -3 0 46.86 3.98 0 -3 0 52.22 4.22 0 3 0 47.74 3.34 0 3 0 43.49 3.91 0 3 0 40.88 3.91 0 3 0 44.33 3.87 0 3 0 49.60 4.18 -1 -3 0 161.04 10.08 -1 -3 0 172.17 9.88 -1 -3 0 190.42 10.18 -1 -3 0 191.46 10.36 -1 -3 0 178.20 9.38 -1 -3 0 178.29 10.38 1 3 0 190.71 10.33 1 3 0 173.83 10.46 1 3 0 175.17 10.16 1 3 0 161.07 10.02 1 3 0 179.10 9.92 -2 -3 0 139.02 8.28 -2 -3 0 140.80 8.10 -2 -3 0 122.85 8.36 2 3 0 140.31 8.51 2 3 0 132.97 8.01 2 3 0 132.90 7.32 2 3 0 136.01 7.87 2 3 0 123.97 8.20 -3 -3 0 202.97 11.80 -3 -3 0 200.98 11.80 -3 -3 0 174.47 11.15 3 3 0 205.66 11.22 3 3 0 204.59 11.90 3 3 0 193.74 11.09 -4 -3 0 1.93 2.56 -4 -3 0 1.56 1.43 -4 -3 0 1.28 2.29 -4 -3 0 5.35 1.95 4 3 0 0.85 1.55 4 3 0 2.73 2.44 4 3 0 4.60 1.89 -5 -3 0 123.22 9.09 -5 -3 0 122.66 7.27 -5 -3 0 137.82 7.96 5 3 0 130.41 7.94 5 3 0 138.29 8.19 5 3 0 149.19 9.39 5 3 0 132.43 7.80 -6 -3 0 0.49 1.90 -6 -3 0 -0.06 1.27 -6 -3 0 1.11 1.73 -6 -3 0 -1.51 2.74 6 3 0 2.27 1.78 6 3 0 0.77 1.27 6 3 0 -0.72 1.81 6 3 0 -3.04 2.28 -7 -3 0 70.61 5.36 -7 -3 0 71.33 4.98 -7 -3 0 76.27 5.80 -7 -3 0 73.21 7.04 7 3 0 74.26 5.71 7 3 0 69.82 5.45 7 3 0 71.40 7.02 -8 -3 0 1.23 3.47 -8 -3 0 -2.41 1.69 -8 -3 0 3.00 2.16 -8 -3 0 -1.82 2.27 8 3 0 8.51 3.51 8 3 0 -0.56 2.27 8 3 0 2.79 2.32 -9 -3 0 39.64 6.18 -9 -3 0 53.49 5.80 -9 -3 0 40.91 4.92 -9 -3 0 43.89 4.44 9 3 0 43.95 6.92 9 3 0 41.87 5.17 9 3 0 43.92 5.00 -10 -3 0 -2.05 2.13 -10 -3 0 -3.43 2.74 -10 -3 0 4.61 3.05 -10 -3 0 1.46 4.00 10 3 0 -2.96 2.64 10 3 0 -2.44 3.43 10 3 0 3.71 2.83 -11 -3 0 4.31 4.51 -11 -3 0 5.70 3.45 -11 -3 0 13.75 3.00 -11 -3 0 1.38 3.49 11 3 0 16.28 5.30 11 3 0 6.00 3.11 11 3 0 6.11 3.38 8 -4 0 5.19 4.55 8 -4 0 10.65 4.46 8 -4 0 10.68 4.43 -8 4 0 8.24 4.42 -8 4 0 8.70 4.43 -8 4 0 10.93 4.98 7 -4 0 -1.74 3.87 7 -4 0 -0.37 3.27 7 -4 0 0.24 3.61 -7 4 0 7.23 3.79 -7 4 0 0.03 3.37 -7 4 0 -5.82 3.30 6 -4 0 36.89 5.61 6 -4 0 30.99 5.29 6 -4 0 26.01 5.43 -6 4 0 31.15 5.44 -6 4 0 34.55 5.87 -6 4 0 27.84 4.87 5 -4 0 1.46 3.59 5 -4 0 -0.68 2.99 5 -4 0 6.02 3.33 5 -4 0 -2.19 2.66 -5 4 0 -1.01 3.11 -5 4 0 7.44 3.79 -5 4 0 0.52 2.97 4 -4 0 83.27 6.70 4 -4 0 71.74 6.49 4 -4 0 82.15 7.12 4 -4 0 70.56 6.52 -4 4 0 75.05 6.75 -4 4 0 64.02 6.52 -4 4 0 71.33 6.65 3 -4 0 -2.19 2.04 3 -4 0 2.15 2.22 3 -4 0 3.15 3.01 3 -4 0 0.46 2.42 -3 4 0 1.13 2.67 -3 4 0 2.97 2.71 -3 4 0 -3.03 2.38 2 -4 0 118.96 7.45 2 -4 0 104.07 7.90 2 -4 0 101.63 7.39 2 -4 0 97.47 7.57 2 -4 0 109.40 7.76 -2 4 0 113.68 7.91 -2 4 0 110.03 7.77 -2 4 0 104.23 7.55 1 -4 0 6.64 1.86 1 -4 0 3.35 2.60 1 -4 0 5.92 2.50 1 -4 0 5.50 2.15 1 -4 0 9.15 2.86 -1 4 0 7.72 2.35 -1 4 0 9.58 2.95 -1 4 0 5.55 1.45 -1 4 0 9.74 2.86 0 -4 0 279.77 16.78 0 -4 0 336.97 16.92 0 -4 0 274.08 16.56 0 -4 0 301.62 16.99 0 -4 0 271.21 15.95 0 4 0 306.77 17.15 0 4 0 301.81 16.14 0 4 0 274.22 16.58 0 4 0 302.31 16.83 0 4 0 323.85 17.05 -1 -4 0 11.18 2.46 -1 -4 0 7.19 2.57 -1 -4 0 12.26 2.30 -1 -4 0 10.15 2.16 -1 -4 0 12.32 2.78 -1 -4 0 9.10 1.15 1 4 0 7.47 2.52 1 4 0 8.83 2.65 1 4 0 10.10 2.15 1 4 0 10.14 2.24 1 4 0 6.62 2.44 -2 -4 0 258.32 14.21 -2 -4 0 252.90 13.68 -2 -4 0 241.17 13.12 -2 -4 0 252.58 13.86 2 4 0 234.76 13.73 2 4 0 251.67 14.15 2 4 0 232.68 13.12 2 4 0 210.30 12.69 2 4 0 241.38 13.81 2 4 0 245.29 13.65 -3 -4 0 18.65 3.47 -3 -4 0 21.78 3.38 -3 -4 0 20.44 2.86 3 4 0 20.81 2.96 3 4 0 20.48 1.73 3 4 0 19.34 3.09 3 4 0 21.30 3.74 -4 -4 0 158.56 10.28 -4 -4 0 150.42 9.47 -4 -4 0 157.49 10.31 4 4 0 152.28 9.32 4 4 0 166.29 10.35 4 4 0 152.68 9.41 -5 -4 0 -0.23 2.39 -5 -4 0 -2.96 2.31 -5 -4 0 0.24 1.54 -5 -4 0 0.16 2.05 5 4 0 3.12 1.81 5 4 0 1.73 1.89 5 4 0 1.83 2.41 -6 -4 0 72.94 7.10 -6 -4 0 87.23 5.78 -6 -4 0 80.74 6.01 6 4 0 93.97 6.14 6 4 0 80.48 5.55 6 4 0 80.14 7.16 6 4 0 79.33 5.76 -7 -4 0 -1.08 1.66 -7 -4 0 0.32 3.17 -7 -4 0 -1.33 2.06 7 4 0 2.07 2.09 7 4 0 0.21 1.62 7 4 0 -2.18 2.82 7 4 0 -1.21 1.98 -8 -4 0 71.64 4.85 -8 -4 0 80.49 6.14 -8 -4 0 78.94 7.83 -8 -4 0 74.05 6.13 8 4 0 75.11 5.93 8 4 0 77.17 6.09 8 4 0 83.58 7.72 -9 -4 0 4.79 1.74 -9 -4 0 1.80 2.69 -9 -4 0 -0.65 3.32 -9 -4 0 3.67 2.54 9 4 0 1.81 3.72 9 4 0 4.31 2.50 9 4 0 -0.33 2.39 -10 -4 0 0.54 3.50 -10 -4 0 4.91 2.93 -10 -4 0 6.58 3.13 -10 -4 0 5.16 1.94 10 4 0 6.81 4.11 10 4 0 3.99 2.99 10 4 0 2.30 2.81 -11 -4 0 0.66 3.17 -11 -4 0 4.11 3.08 -11 -4 0 -1.64 4.19 -11 -4 0 3.37 2.09 11 4 0 5.49 4.08 11 4 0 0.88 2.76 11 4 0 2.86 3.01 7 -5 0 12.05 5.08 7 -5 0 1.32 4.06 7 -5 0 17.53 4.66 -7 5 0 13.06 5.37 -7 5 0 9.75 4.22 -7 5 0 11.29 4.88 6 -5 0 4.57 3.53 6 -5 0 5.47 4.38 6 -5 0 2.45 3.82 -6 5 0 6.50 4.32 -6 5 0 -3.47 3.62 -6 5 0 1.88 3.98 5 -5 0 31.05 6.08 5 -5 0 22.16 4.93 5 -5 0 27.53 5.74 5 -5 0 20.21 4.90 -5 5 0 27.76 5.41 -5 5 0 20.00 4.57 -5 5 0 9.51 4.45 4 -5 0 3.14 3.58 4 -5 0 -1.31 2.98 4 -5 0 3.67 3.24 4 -5 0 -0.40 2.71 -4 5 0 -1.51 3.51 -4 5 0 0.66 3.39 -4 5 0 4.71 3.78 3 -5 0 58.96 6.40 3 -5 0 64.42 5.66 3 -5 0 55.80 6.39 3 -5 0 60.37 6.13 3 -5 0 56.65 5.47 -3 5 0 58.28 6.66 -3 5 0 60.98 6.11 -3 5 0 53.26 6.31 2 -5 0 2.26 2.81 2 -5 0 4.35 2.77 2 -5 0 9.03 3.15 2 -5 0 8.38 3.41 2 -5 0 5.08 2.31 -2 5 0 15.42 3.55 -2 5 0 5.87 3.17 -2 5 0 5.05 1.44 -2 5 0 9.38 3.50 1 -5 0 10.64 3.33 1 -5 0 13.51 3.33 1 -5 0 14.63 2.92 1 -5 0 10.84 3.25 1 -5 0 16.84 2.64 -1 5 0 17.82 3.34 -1 5 0 11.92 3.34 -1 5 0 17.19 3.67 -1 5 0 11.29 1.91 0 -5 0 8.87 2.87 0 -5 0 5.51 2.68 0 -5 0 9.02 2.66 0 -5 0 5.79 1.56 0 -5 0 7.54 2.77 0 5 0 7.57 2.79 0 5 0 5.52 3.04 0 5 0 3.27 2.34 0 5 0 7.59 3.06 0 5 0 6.51 1.79 -1 -5 0 117.32 7.01 -1 -5 0 108.36 7.11 -1 -5 0 103.89 7.52 -1 -5 0 99.53 6.05 -1 -5 0 116.55 7.44 1 5 0 112.26 7.18 1 5 0 100.65 6.87 1 5 0 97.58 7.31 1 5 0 109.16 7.63 1 5 0 108.61 7.83 -2 -5 0 5.54 2.17 -2 -5 0 4.09 1.69 -2 -5 0 7.73 2.73 -2 -5 0 4.96 2.68 -2 -5 0 4.94 2.18 2 5 0 6.45 0.86 2 5 0 3.80 2.03 2 5 0 7.46 2.48 2 5 0 3.64 2.42 2 5 0 5.21 1.84 -3 -5 0 153.81 8.93 -3 -5 0 150.01 9.65 -3 -5 0 132.40 8.94 -3 -5 0 141.11 9.31 3 5 0 131.60 8.06 3 5 0 131.54 9.23 3 5 0 162.17 9.78 3 5 0 138.01 9.17 -4 -5 0 46.23 5.02 -4 -5 0 48.51 4.24 -4 -5 0 51.83 5.30 4 5 0 50.65 4.11 4 5 0 47.82 4.25 4 5 0 51.87 5.82 4 5 0 41.11 2.70 -5 -5 0 14.40 2.62 -5 -5 0 12.74 3.84 -5 -5 0 17.82 3.27 -5 -5 0 10.47 3.37 5 5 0 19.08 4.06 5 5 0 17.94 3.10 5 5 0 21.26 3.18 -6 -5 0 -1.20 2.55 -6 -5 0 0.95 2.20 -6 -5 0 -1.13 2.72 -6 -5 0 0.35 1.79 6 5 0 0.74 2.97 6 5 0 2.64 2.09 6 5 0 2.91 2.17 -7 -5 0 20.63 4.67 -7 -5 0 19.19 3.13 -7 -5 0 22.69 3.62 7 5 0 22.28 3.47 7 5 0 20.80 3.01 7 5 0 23.83 3.45 7 5 0 35.00 5.36 -8 -5 0 4.65 2.57 -8 -5 0 1.26 3.87 -8 -5 0 -1.02 2.06 8 5 0 -0.56 2.14 8 5 0 -1.49 3.63 8 5 0 0.31 1.91 8 5 0 0.88 2.41 -9 -5 0 5.90 4.52 -9 -5 0 6.55 2.72 -9 -5 0 7.78 3.13 9 5 0 7.04 2.79 9 5 0 7.62 4.12 9 5 0 2.74 2.65 -10 -5 0 -1.34 2.48 -10 -5 0 4.43 4.27 -10 -5 0 0.81 2.80 10 5 0 -0.05 2.64 10 5 0 0.46 2.68 10 5 0 2.26 3.27 -11 -5 0 2.19 2.88 -11 -5 0 3.51 4.29 -11 -5 0 -0.15 3.19 11 5 0 7.92 4.48 11 5 0 2.84 2.70 11 5 0 -0.05 2.79 7 -6 0 3.85 4.97 7 -6 0 9.20 4.44 7 -6 0 -0.09 4.69 7 -6 0 -6.75 3.90 -7 6 0 -8.18 4.25 -7 6 0 0.98 4.44 -7 6 0 7.85 4.65 6 -6 0 2.01 3.97 6 -6 0 1.63 3.71 6 -6 0 -0.86 4.09 6 -6 0 -2.73 4.18 -6 6 0 1.93 4.05 -6 6 0 2.90 4.16 -6 6 0 -0.41 3.09 5 -6 0 5.14 4.40 5 -6 0 3.95 4.04 5 -6 0 3.80 3.98 5 -6 0 6.92 4.09 -5 6 0 2.29 4.38 -5 6 0 0.80 3.94 -5 6 0 3.35 3.96 4 -6 0 1.43 3.49 4 -6 0 3.76 3.61 4 -6 0 -2.87 3.22 4 -6 0 5.86 3.54 4 -6 0 7.54 3.85 -4 6 0 -0.98 1.45 -4 6 0 0.80 3.13 -4 6 0 0.04 3.23 -4 6 0 1.01 3.90 3 -6 0 4.24 3.41 3 -6 0 6.04 3.84 3 -6 0 1.79 3.19 3 -6 0 8.33 3.35 3 -6 0 5.33 2.91 -3 6 0 4.39 1.60 -3 6 0 -2.13 3.32 -3 6 0 6.55 3.58 -3 6 0 0.82 2.86 2 -6 0 -3.98 2.04 2 -6 0 -0.11 3.28 2 -6 0 -0.51 2.08 2 -6 0 3.92 3.48 2 -6 0 1.96 2.52 -2 6 0 -2.11 2.71 -2 6 0 2.53 1.45 -2 6 0 0.25 2.43 -2 6 0 -5.70 2.89 1 -6 0 1.53 2.91 1 -6 0 1.04 2.24 1 -6 0 3.81 2.94 1 -6 0 3.14 1.91 1 -6 0 3.31 3.24 -1 6 0 2.95 1.54 -1 6 0 7.10 3.02 -1 6 0 4.90 2.46 -1 6 0 6.06 3.45 0 -6 0 -1.75 1.14 0 -6 0 -0.36 1.99 0 -6 0 -1.35 1.81 0 -6 0 0.64 2.74 0 -6 0 -3.93 1.96 0 6 0 4.24 2.85 0 6 0 1.73 2.84 0 6 0 2.39 2.70 0 6 0 1.59 1.55 -1 -6 0 11.90 1.64 -1 -6 0 12.46 2.96 -1 -6 0 16.50 3.39 -1 -6 0 20.34 3.70 -1 -6 0 18.79 3.23 1 6 0 19.40 3.13 1 6 0 17.87 3.59 1 6 0 10.99 3.27 1 6 0 16.12 2.71 1 6 0 17.34 3.95 -2 -6 0 1.24 2.42 -2 -6 0 -0.30 1.97 -2 -6 0 10.60 3.08 -2 -6 0 2.10 2.37 -2 -6 0 3.94 2.03 2 6 0 3.92 2.20 2 6 0 4.53 2.63 2 6 0 7.60 3.26 2 6 0 3.24 2.13 2 6 0 5.47 2.61 -3 -6 0 0.44 2.19 -3 -6 0 -3.40 1.94 -3 -6 0 0.50 2.35 -3 -6 0 1.94 2.03 3 6 0 -0.39 1.58 3 6 0 -1.73 2.28 3 6 0 0.29 2.22 3 6 0 1.27 0.65 3 6 0 -3.15 1.90 3 6 0 0.74 2.57 -4 -6 0 3.40 3.12 -4 -6 0 5.89 3.01 -4 -6 0 5.58 2.65 -4 -6 0 9.64 2.75 4 6 0 13.42 3.77 4 6 0 8.83 2.56 4 6 0 9.07 1.51 4 6 0 5.34 2.73 -5 -6 0 6.14 3.44 -5 -6 0 2.88 2.30 -5 -6 0 4.14 3.13 5 6 0 8.06 2.88 5 6 0 4.33 2.16 5 6 0 4.23 2.40 -6 -6 0 3.80 3.11 -6 -6 0 6.48 3.11 -6 -6 0 6.89 2.49 -6 -6 0 7.66 2.79 6 6 0 5.83 3.78 6 6 0 6.20 2.75 6 6 0 6.41 2.62 -7 -6 0 -1.13 3.40 -7 -6 0 3.89 2.86 -7 -6 0 2.80 2.35 -7 -6 0 3.38 2.59 7 6 0 -2.22 3.23 7 6 0 1.01 2.37 7 6 0 -0.52 2.35 -8 -6 0 12.65 3.21 -8 -6 0 11.32 2.96 -8 -6 0 12.53 4.30 8 6 0 11.93 4.82 8 6 0 12.55 3.37 8 6 0 16.07 3.24 8 6 0 12.79 2.96 -9 -6 0 -2.56 3.61 -9 -6 0 4.99 2.77 -9 -6 0 0.24 2.51 9 6 0 5.55 2.99 9 6 0 -0.76 3.06 9 6 0 2.77 2.70 9 6 0 4.48 2.18 -10 -6 0 4.65 3.09 -10 -6 0 7.31 2.87 -10 -6 0 2.94 4.34 10 6 0 3.72 3.09 10 6 0 4.66 4.31 10 6 0 3.84 2.88 -11 -6 0 -2.52 2.76 -11 -6 0 1.77 2.86 -11 -6 0 6.04 4.70 11 6 0 2.90 2.68 11 6 0 0.68 2.60 11 6 0 -7.46 4.50 6 -7 0 16.06 6.26 6 -7 0 -4.21 4.67 6 -7 0 5.07 3.97 6 -7 0 -0.57 4.31 -6 7 0 6.39 5.10 -6 7 0 4.11 4.89 -6 7 0 -2.73 4.27 -6 7 0 1.73 1.45 5 -7 0 7.97 4.84 5 -7 0 7.77 3.98 5 -7 0 8.20 4.63 5 -7 0 3.96 4.80 -5 7 0 6.69 4.60 -5 7 0 1.99 4.08 -5 7 0 4.97 4.90 -5 7 0 8.52 1.76 4 -7 0 -3.72 4.00 4 -7 0 1.55 3.70 4 -7 0 5.69 3.92 4 -7 0 -1.85 3.67 4 -7 0 3.73 3.82 -4 7 0 0.40 1.40 -4 7 0 -3.41 3.98 -4 7 0 4.77 4.56 -4 7 0 -0.10 4.05 3 -7 0 18.78 4.58 3 -7 0 11.48 4.05 3 -7 0 12.59 4.52 3 -7 0 7.38 4.20 3 -7 0 16.04 4.09 -3 7 0 11.38 4.50 -3 7 0 11.17 4.56 -3 7 0 13.50 4.77 -3 7 0 13.64 2.16 2 -7 0 -1.96 2.26 2 -7 0 0.13 3.31 2 -7 0 5.94 3.53 2 -7 0 -3.72 2.51 2 -7 0 -7.48 3.26 -2 7 0 -5.53 2.98 -2 7 0 1.30 3.48 -2 7 0 1.78 1.56 -2 7 0 -2.84 3.29 1 -7 0 31.02 5.56 1 -7 0 40.12 5.72 1 -7 0 31.84 3.90 1 -7 0 34.64 5.24 1 -7 0 40.40 5.57 -1 7 0 26.13 5.03 -1 7 0 34.18 5.60 -1 7 0 30.55 5.15 -1 7 0 34.15 3.40 0 -7 0 5.16 2.71 0 -7 0 7.74 2.94 0 -7 0 7.36 3.24 0 -7 0 5.64 3.65 0 -7 0 6.01 1.89 0 7 0 4.98 2.79 0 7 0 3.56 3.21 0 7 0 6.32 2.20 0 7 0 7.31 3.08 -1 -7 0 26.31 4.65 -1 -7 0 22.25 4.65 -1 -7 0 27.36 4.05 -1 -7 0 21.47 2.30 -1 -7 0 27.99 4.45 1 7 0 33.86 4.96 1 7 0 25.45 4.09 1 7 0 23.32 4.20 1 7 0 29.09 3.76 1 7 0 29.17 4.95 -2 -7 0 -0.85 1.99 -2 -7 0 1.39 2.45 -2 -7 0 -3.92 2.71 -2 -7 0 0.15 2.56 2 7 0 -0.54 2.00 2 7 0 3.60 2.53 2 7 0 -4.29 2.31 2 7 0 0.83 2.94 2 7 0 0.54 2.48 -3 -7 0 43.50 5.23 -3 -7 0 50.84 5.11 -3 -7 0 53.00 5.26 -3 -7 0 53.52 6.45 3 7 0 48.89 4.33 3 7 0 45.16 5.01 3 7 0 44.57 5.47 3 7 0 50.04 5.82 3 7 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-1.51 4.58 -5 -5 -12 3.90 3.07 5 5 12 10.62 4.10 5 5 12 4.04 4.69 5 5 12 7.41 3.15 -6 -5 -12 5.96 3.20 -6 -5 -12 3.80 3.35 -6 -5 -12 0.83 4.16 6 5 12 9.73 3.77 6 5 12 3.84 4.71 6 5 12 10.31 2.96 -7 -5 -12 2.90 2.74 -7 -5 -12 0.84 4.43 -7 -5 -12 1.25 2.79 7 5 12 3.68 2.66 7 5 12 -3.34 2.83 7 5 12 -0.10 4.58 -8 -5 -12 6.46 2.92 -8 -5 -12 8.56 5.21 -8 -5 -12 5.02 2.64 8 5 12 3.36 2.21 8 5 12 6.02 2.89 8 5 12 3.96 4.63 -1 -6 -12 7.65 4.16 -1 -6 -12 7.89 5.03 1 6 12 7.21 3.09 1 6 12 2.98 3.39 1 6 12 0.43 4.60 -2 -6 -12 -1.56 3.42 -2 -6 -12 -7.09 3.87 -2 -6 -12 -0.99 4.61 2 6 12 -1.14 2.94 2 6 12 6.70 3.98 2 6 12 -3.39 4.01 -3 -6 -12 9.28 5.05 -3 -6 -12 2.54 3.32 -3 -6 -12 5.37 3.93 3 6 12 1.16 2.81 3 6 12 10.37 5.16 3 6 12 5.43 3.49 -4 -6 -12 3.91 3.59 -4 -6 -12 4.49 4.38 4 6 12 0.76 2.96 4 6 12 -2.80 3.18 4 6 12 6.21 3.97 -5 -6 -12 6.85 4.76 -5 -6 -12 10.03 3.53 -5 -6 -12 10.28 3.61 5 6 12 11.03 3.37 5 6 12 10.64 4.23 5 6 12 2.30 3.09 -6 -6 -12 4.46 2.70 -6 -6 -12 -3.15 3.90 -6 -6 -12 -1.66 2.94 6 6 12 6.85 4.83 6 6 12 3.72 3.28 6 6 12 0.02 3.23 6 6 12 3.28 2.50 -7 -6 -12 6.65 3.11 -7 -6 -12 4.53 2.88 -7 -6 -12 12.87 5.52 7 6 12 2.63 2.41 7 6 12 8.29 3.61 7 6 12 7.53 3.04 7 6 12 15.59 5.47 -8 -6 -12 0.56 4.63 -8 -6 -12 2.11 2.17 -8 -6 -12 3.21 2.32 8 6 12 -5.60 3.87 8 6 12 1.48 2.48 8 6 12 -0.18 2.02 -2 -7 -12 6.81 4.69 -2 -7 -12 10.39 4.46 2 7 12 10.11 3.91 2 7 12 9.69 4.48 2 7 12 7.23 4.94 -3 -7 -12 -0.31 3.17 -3 -7 -12 -2.04 3.82 -3 -7 -12 -1.84 4.15 3 7 12 4.78 3.87 3 7 12 -0.14 4.11 3 7 12 3.43 3.59 -4 -7 -12 7.58 3.42 -4 -7 -12 1.45 4.10 4 7 12 5.17 4.28 4 7 12 8.33 3.27 4 7 12 3.18 3.50 -5 -7 -12 -3.02 3.95 -5 -7 -12 5.37 3.56 -5 -7 -12 6.74 3.61 5 7 12 7.78 3.86 5 7 12 12.40 4.33 5 7 12 0.45 3.12 -6 -7 -12 9.48 3.36 -6 -7 -12 7.93 4.48 -6 -7 -12 12.77 3.62 6 7 12 7.22 4.23 6 7 12 5.87 2.99 6 7 12 13.49 3.69 -7 -7 -12 3.78 2.81 -7 -7 -12 5.87 4.43 -7 -7 -12 -2.40 2.59 7 7 12 2.37 4.09 7 7 12 -3.26 2.06 7 7 12 -4.81 3.65 7 7 12 0.37 2.76 -8 -7 -12 3.07 2.16 -8 -7 -12 4.40 4.72 -8 -7 -12 4.24 2.18 8 7 12 2.09 2.28 8 7 12 5.02 4.24 8 7 12 0.96 4.55 8 7 12 2.28 1.92 -4 -8 -12 -3.70 2.65 -4 -8 -12 3.67 4.42 -4 -8 -12 -3.84 3.63 4 8 12 8.14 4.07 4 8 12 1.99 3.83 4 8 12 0.56 3.13 -5 -8 -12 -2.17 3.74 -5 -8 -12 -3.01 3.25 -5 -8 -12 1.54 3.30 5 8 12 0.10 3.67 5 8 12 2.39 3.24 5 8 12 -1.36 3.36 -6 -8 -12 7.89 3.41 -6 -8 -12 -0.18 3.24 -6 -8 -12 6.70 4.41 6 8 12 7.33 3.82 6 8 12 5.68 2.91 6 8 12 5.76 3.63 -7 -8 -12 4.23 2.79 -7 -8 -12 -0.59 2.72 -7 -8 -12 -2.14 3.66 7 8 12 6.32 3.02 7 8 12 0.27 4.87 7 8 12 -0.43 2.13 7 8 12 2.84 3.41 -3 -3 -13 1.77 3.94 -3 -3 -13 3.87 4.10 3 3 13 6.09 4.37 3 3 13 5.39 4.12 3 3 13 -3.53 4.62 -4 -3 -13 3.90 4.35 -4 -3 -13 2.66 3.80 -4 -3 -13 3.89 5.47 4 3 13 0.15 4.44 4 3 13 2.10 3.79 4 3 13 2.51 5.21 -3 -4 -13 1.15 4.21 -3 -4 -13 0.33 3.80 3 4 13 6.03 3.97 3 4 13 5.93 5.11 3 4 13 -1.76 4.19 -4 -4 -13 2.23 3.72 -4 -4 -13 1.52 3.50 -4 -4 -13 1.90 5.09 4 4 13 2.70 3.15 4 4 13 -1.39 4.20 4 4 13 4.08 5.11 -5 -4 -13 4.17 3.78 -5 -4 -13 8.01 3.78 -5 -4 -13 10.01 5.80 5 4 13 -2.09 5.24 5 4 13 3.38 3.14 5 4 13 -3.70 3.66 -4 -5 -13 -3.93 3.46 -4 -5 -13 0.04 3.34 4 5 13 3.93 4.21 4 5 13 0.42 4.65 4 5 13 -0.87 3.25 -5 -5 -13 4.30 3.87 -5 -5 -13 6.00 3.82 5 5 13 8.14 5.45 5 5 13 9.43 4.50 5 5 13 4.38 3.24 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 42544 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 Se2 Se 0.50309(8) 1.13070(7) 0.26953(7) 0.0459(2) Uani 1 1 d . . . . . Se1 Se 0.98902(8) 0.37835(7) 0.28434(7) 0.0510(2) Uani 1 1 d . . . . . O1 O 0.6709(5) 0.6217(5) 0.3680(4) 0.0483(11) Uani 1 1 d . . . . . O2 O 0.5989(5) 0.8791(5) 0.1230(4) 0.0524(12) Uani 1 1 d . . . . . C7 C 0.6757(6) 0.5747(6) 0.2738(6) 0.0323(13) Uani 1 1 d . . . . . C15 C 0.4918(7) 0.8791(6) 0.2191(6) 0.0361(14) Uani 1 1 d . . . . . C7A C 0.8174(7) 0.4658(6) 0.2129(6) 0.0356(14) Uani 1 1 d . . . . . C6 C 0.5373(6) 0.6186(6) 0.2176(5) 0.0305(13) Uani 1 1 d . . . . . C14 C 0.4138(6) 0.7702(6) 0.2521(5) 0.0350(14) Uani 1 1 d . . . . . C3A C 0.8388(7) 0.4120(6) 0.1037(6) 0.0388(14) Uani 1 1 d . . . . . C15A C 0.4249(7) 0.9874(6) 0.3030(6) 0.0343(14) Uani 1 1 d . . . . . C11A C 0.3040(7) 1.0013(6) 0.4116(6) 0.0362(14) Uani 1 1 d . . . . . C5 C 0.5907(7) 0.6153(6) 0.0668(6) 0.0396(15) Uani 1 1 d . . . . . H5A H 0.5033 0.6368 0.0333 0.048 Uiso 1 1 calc R U . . . H5B H 0.6292 0.6922 0.0201 0.048 Uiso 1 1 calc R U . . . C9 C 0.4728(7) 0.4965(6) 0.2901(6) 0.0411(15) Uani 1 1 d . . . . . H9A H 0.4383 0.4961 0.3852 0.062 Uiso 1 1 calc R U . . . H9B H 0.3890 0.5147 0.2546 0.062 Uiso 1 1 calc R U . . . H9C H 0.5513 0.4035 0.2750 0.062 Uiso 1 1 calc R U . . . C11 C 0.2634(7) 1.1193(6) 0.4772(6) 0.0398(15) Uani 1 1 d . . . . . C10 C 0.3531(7) 1.1961(6) 0.4181(6) 0.0448(16) Uani 1 1 d . . . . . H10 H 0.3410 1.2754 0.4491 0.054 Uiso 1 1 calc R U . . . C4 C 0.7124(7) 0.4724(7) 0.0314(6) 0.0444(15) Uani 1 1 d . . . . . H4A H 0.6662 0.4015 0.0540 0.053 Uiso 1 1 calc R U . . . H4B H 0.7552 0.4870 -0.0652 0.053 Uiso 1 1 calc R U . . . C3 C 0.9825(7) 0.2980(6) 0.0708(7) 0.0471(16) Uani 1 1 d . . . . . C12 C 0.2240(7) 0.8985(7) 0.4516(7) 0.0486(16) Uani 1 1 d . . . . . H12A H 0.1345 0.9446 0.4144 0.058 Uiso 1 1 calc R U . . . H12B H 0.1906 0.8776 0.5492 0.058 Uiso 1 1 calc R U . . . C13 C 0.3262(7) 0.7566(6) 0.4021(6) 0.0399(15) Uani 1 1 d . . . . . H13A H 0.2642 0.7017 0.4168 0.048 Uiso 1 1 calc R U . . . H13B H 0.4000 0.6999 0.4575 0.048 Uiso 1 1 calc R U . . . C17 C 0.2971(7) 0.8401(7) 0.1627(7) 0.0508(17) Uani 1 1 d . . . . . H17A H 0.2445 0.7772 0.1786 0.076 Uiso 1 1 calc R U . . . H17B H 0.2251 0.9330 0.1845 0.076 Uiso 1 1 calc R U . . . H17C H 0.3494 0.8536 0.0693 0.076 Uiso 1 1 calc R U . . . C2 C 1.0766(8) 0.2674(7) 0.1509(7) 0.0561(19) Uani 1 1 d . . . . . H2 H 1.1754 0.1975 0.1400 0.067 Uiso 1 1 calc R U . . . C16 C 0.1359(8) 1.1502(8) 0.6015(7) 0.061(2) Uani 1 1 d . . . . . H16A H 0.0873 1.0821 0.6260 0.092 Uiso 1 1 calc R U . . . H16B H 0.1767 1.1403 0.6746 0.092 Uiso 1 1 calc R U . . . H16C H 0.0628 1.2478 0.5830 0.092 Uiso 1 1 calc R U . . . C8 C 1.0244(8) 0.2225(8) -0.0431(8) 0.067(2) Uani 1 1 d . . . . . H8A H 0.9402 0.2622 -0.0851 0.100 Uiso 1 1 calc R U . . . H8B H 1.1114 0.2372 -0.1084 0.100 Uiso 1 1 calc R U . . . H8C H 1.0484 0.1199 -0.0086 0.100 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 Se2 0.0617(5) 0.0431(4) 0.0437(4) -0.0040(3) -0.0145(4) -0.0305(4) Se1 0.0449(4) 0.0490(4) 0.0579(5) -0.0026(3) -0.0252(4) -0.0125(4) O1 0.048(3) 0.059(3) 0.048(3) -0.024(2) -0.017(2) -0.015(2) O2 0.051(3) 0.051(3) 0.051(3) -0.016(2) 0.014(2) -0.030(2) C7 0.035(3) 0.028(3) 0.032(3) -0.005(3) -0.004(3) -0.013(3) C15 0.038(4) 0.028(3) 0.037(4) 0.002(3) -0.010(3) -0.013(3) C7A 0.039(3) 0.034(3) 0.035(3) -0.005(3) -0.012(3) -0.014(3) C6 0.032(3) 0.037(3) 0.026(3) -0.009(2) -0.004(3) -0.016(3) C14 0.035(3) 0.040(3) 0.030(3) -0.006(3) -0.003(3) -0.018(3) C3A 0.037(3) 0.038(3) 0.044(4) -0.012(3) -0.008(3) -0.014(3) C15A 0.042(4) 0.024(3) 0.040(4) -0.001(3) -0.017(3) -0.013(3) C11A 0.039(3) 0.034(3) 0.035(4) -0.003(3) -0.013(3) -0.013(3) C5 0.037(3) 0.044(4) 0.037(4) -0.010(3) -0.012(3) -0.011(3) C9 0.044(4) 0.037(3) 0.046(4) -0.011(3) -0.006(3) -0.020(3) C11 0.042(4) 0.039(3) 0.033(4) -0.013(3) -0.010(3) -0.006(3) C10 0.062(4) 0.033(3) 0.042(4) -0.009(3) -0.015(3) -0.017(3) C4 0.047(4) 0.049(4) 0.041(4) -0.019(3) -0.007(3) -0.017(3) C3 0.040(4) 0.035(4) 0.060(5) -0.016(3) -0.002(3) -0.010(3) C12 0.046(4) 0.048(4) 0.052(4) -0.017(3) 0.002(3) -0.023(3) C13 0.040(4) 0.036(3) 0.037(4) -0.005(3) 0.006(3) -0.020(3) C17 0.039(4) 0.046(4) 0.068(5) -0.010(3) -0.025(4) -0.009(3) C2 0.039(4) 0.034(4) 0.084(5) -0.013(4) -0.007(4) -0.008(3) C16 0.059(5) 0.067(5) 0.061(5) -0.031(4) -0.013(4) -0.015(4) C8 0.053(5) 0.052(4) 0.085(6) -0.035(4) -0.003(4) -0.007(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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 '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 C10 Se2 C15A 86.1(3) . . ? C2 Se1 C7A 86.0(3) . . ? O1 C7 C7A 120.4(5) . . ? O1 C7 C6 123.6(5) . . ? C7A C7 C6 116.0(5) . . ? O2 C15 C15A 121.5(5) . . ? O2 C15 C14 121.8(5) . . ? C15A C15 C14 116.6(5) . . ? C3A C7A C7 125.6(5) . . ? C3A C7A Se1 112.2(4) . . ? C7 C7A Se1 122.2(4) . . ? C5 C6 C7 109.0(5) . . ? C5 C6 C9 107.7(4) . . ? C7 C6 C9 105.5(4) . . ? C5 C6 C14 114.2(4) . . ? C7 C6 C14 110.2(4) . . ? C9 C6 C14 109.9(4) . . ? C17 C14 C15 105.4(4) . . ? C17 C14 C13 108.5(5) . . ? C15 C14 C13 109.5(5) . . ? C17 C14 C6 111.4(4) . . ? C15 C14 C6 109.4(4) . . ? C13 C14 C6 112.3(4) . . ? C7A C3A C3 115.0(5) . . ? C7A C3A C4 119.4(5) . . ? C3 C3A C4 125.6(5) . . ? C11A C15A C15 127.5(5) . . ? C11A C15A Se2 111.5(4) . . ? C15 C15A Se2 121.0(4) . . ? C15A C11A C11 115.2(5) . . ? C15A C11A C12 119.1(5) . . ? C11 C11A C12 125.7(6) . . ? C4 C5 C6 115.0(5) . . ? C4 C5 H5A 108.5 . . ? C6 C5 H5A 108.5 . . ? C4 C5 H5B 108.5 . . ? C6 C5 H5B 108.5 . . ? H5A C5 H5B 107.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C10 C11 C11A 112.9(5) . . ? C10 C11 C16 123.8(6) . . ? C11A C11 C16 123.3(6) . . ? C11 C10 Se2 114.3(4) . . ? C11 C10 H10 122.9 . . ? Se2 C10 H10 122.9 . . ? C3A C4 C5 112.9(5) . . ? C3A C4 H4A 109.0 . . ? C5 C4 H4A 109.0 . . ? C3A C4 H4B 109.0 . . ? C5 C4 H4B 109.0 . . ? H4A C4 H4B 107.8 . . ? C2 C3 C3A 113.2(6) . . ? C2 C3 C8 124.4(6) . . ? C3A C3 C8 122.4(6) . . ? C11A C12 C13 111.8(5) . . ? C11A C12 H12A 109.3 . . ? C13 C12 H12A 109.3 . . ? C11A C12 H12B 109.3 . . ? C13 C12 H12B 109.3 . . ? H12A C12 H12B 107.9 . . ? C12 C13 C14 116.4(5) . . ? C12 C13 H13A 108.2 . . ? C14 C13 H13A 108.2 . . ? C12 C13 H13B 108.2 . . ? C14 C13 H13B 108.2 . . ? H13A C13 H13B 107.3 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C3 C2 Se1 113.6(5) . . ? C3 C2 H2 123.2 . . ? Se1 C2 H2 123.2 . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C3 C8 H8A 109.5 . . ? C3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 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 Se2 C10 1.852(7) . ? Se2 C15A 1.874(5) . ? Se1 C2 1.856(7) . ? Se1 C7A 1.860(5) . ? O1 C7 1.234(6) . ? O2 C15 1.216(7) . ? C7 C7A 1.465(8) . ? C7 C6 1.531(7) . ? C15 C15A 1.445(8) . ? C15 C14 1.546(7) . ? C7A C3A 1.367(8) . ? C6 C5 1.529(7) . ? C6 C9 1.557(7) . ? C6 C14 1.577(8) . ? C14 C17 1.546(7) . ? C14 C13 1.549(8) . ? C3A C3 1.422(8) . ? C3A C4 1.505(8) . ? C15A C11A 1.362(8) . ? C11A C11 1.441(8) . ? C11A C12 1.494(8) . ? C5 C4 1.510(8) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C11 C10 1.342(8) . ? C11 C16 1.510(9) . ? C10 H10 0.9300 . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C3 C2 1.359(8) . ? C3 C8 1.500(9) . ? C12 C13 1.516(8) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C2 H2 0.9300 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ?