#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:08:10 +0300 (Sat, 05 Jun 2021) $ #$Revision: 265946 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242506.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_7242506 loop_ _publ_author_name 'Yin, Meng-Ru' 'Yan, Qing-Qing' 'Li, Bin' 'Yong, Guo-Ping' _publ_section_title ; 1D ladder and 2D bilayer coordination polymers constructed from a new T-shaped ligand: luminescence, magnetic and CO2 gas adsorption properties ; _journal_issue 17 _journal_name_full CrystEngComm _journal_page_first 3196 _journal_page_last 3203 _journal_paper_doi 10.1039/D1CE00257K _journal_volume 23 _journal_year 2021 _chemical_formula_sum 'C36 H24 Cd2 Cl2 N4 O9' _chemical_formula_weight 952.30 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-02-22 deposited with the CCDC. 2021-03-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.9570(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 20.5062(3) _cell_length_b 6.46920(10) _cell_length_c 27.8762(3) _cell_measurement_reflns_used 2901 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 70.0706 _cell_measurement_theta_min 4.0873 _cell_volume 3678.05(9) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.993 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0203 _diffrn_reflns_av_unetI/netI 0.0245 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_number 3378 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.678 _diffrn_reflns_theta_min 1.997 _exptl_absorpt_coefficient_mu 1.361 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.718 _exptl_crystal_description needle _exptl_crystal_F_000 1876 _refine_diff_density_max 1.376 _refine_diff_density_min -1.667 _refine_diff_density_rms 0.154 _refine_ls_extinction_coef 0.00208(4) _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 1.065 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 247 _refine_ls_number_reflns 3378 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.064 _refine_ls_R_factor_all 0.0446 _refine_ls_R_factor_gt 0.0431 _refine_ls_shift/su_max 0.181 _refine_ls_shift/su_mean 0.015 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0715P)^2^+35.6433P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1295 _refine_ls_wR_factor_ref 0.1311 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3195 _reflns_number_total 3378 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ce00257k2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 7242505--7242508.cif.' _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7242506 _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 ; 2.res created by SHELXL-2014/7 TITL 2 in C2/c CELL 0.71073 20.5062 6.4692 27.8762 90.000 95.957 90.000 ZERR 4.00 0.0003 0.0001 0.0003 0.000 0.001 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O CL CD UNIT 144 104 8 32 8 8 L.S. 20 BOND FMAP 2 PLAN 20 ACTA DFIX 0.850 0.020 O3 H1 DFIX 0.850 0.020 O5 H2 DFIX 0.850 0.020 O5 H3 DANG 1.390 0.020 H2 H3 DAMP 10000 WGHT 0.071500 35.643299 EXTI 0.002080 FVAR 0.10545 CD1 6 0.182494 0.662986 0.104344 11.00000 0.02087 0.02831 = 0.02113 0.00121 0.00365 0.00538 CL1 5 0.169723 1.007191 0.094346 11.00000 0.13942 0.11124 = 0.14172 0.00558 0.03096 0.01109 O1 4 0.174235 0.649951 0.185669 11.00000 0.05098 0.03039 = 0.02676 0.00492 0.00665 -0.00009 O2 4 0.185581 0.347815 0.151107 11.00000 0.05443 0.03424 = 0.02875 0.00277 0.00964 0.00165 C10 1 0.158485 0.145418 0.237690 11.00000 0.03306 0.03324 = 0.02903 0.00064 0.00287 -0.00186 AFIX 43 H10A 2 0.151900 0.067957 0.209499 11.00000 -1.20000 AFIX 0 C6 1 0.164093 0.165330 0.324257 11.00000 0.01982 0.03580 = 0.02949 0.00660 -0.00054 -0.00339 C9 1 0.174942 0.352391 0.235782 11.00000 0.02440 0.03506 = 0.02760 0.00462 0.00315 0.00048 C11 1 0.151907 0.054710 0.281741 11.00000 0.03423 0.03087 = 0.02938 0.00463 0.00163 -0.00320 AFIX 43 H11A 2 0.139083 -0.082940 0.282891 11.00000 -1.20000 AFIX 0 C18 1 0.178595 0.455999 0.188000 11.00000 0.02646 0.03512 = 0.02789 0.00475 0.00366 0.00038 C5 1 0.157386 0.063288 0.370881 11.00000 0.01979 0.03244 = 0.02604 0.00392 0.00043 -0.00139 C7 1 0.182608 0.371535 0.322333 11.00000 0.03197 0.03489 = 0.02655 0.00340 0.00127 -0.00274 AFIX 43 H7A 2 0.191885 0.446439 0.350696 11.00000 -1.20000 AFIX 0 C8 1 0.187238 0.465299 0.278280 11.00000 0.03287 0.03037 = 0.03111 0.00376 0.00441 -0.00307 AFIX 43 H8A 2 0.198599 0.604219 0.277013 11.00000 -1.20000 AFIX 0 C3 1 0.098388 -0.162191 0.420398 11.00000 0.01925 0.03739 = 0.03340 0.00501 0.00272 -0.00328 C4 1 0.102742 -0.059822 0.377121 11.00000 0.02367 0.04596 = 0.02889 0.00827 -0.00329 -0.00468 AFIX 43 H4A 2 0.069229 -0.073014 0.352148 11.00000 -1.20000 AFIX 0 N1 3 0.206774 0.084938 0.406399 11.00000 0.02114 0.02562 = 0.02297 0.00032 0.00518 -0.00115 C12 1 0.045557 -0.313753 0.425932 11.00000 0.02256 0.04010 = 0.02769 0.00480 0.00270 -0.00572 C15 1 0.011107 -0.650232 0.447017 11.00000 0.03529 0.03415 = 0.04838 0.00744 0.00390 -0.00385 AFIX 43 H15A 2 0.020409 -0.782673 0.458773 11.00000 -1.20000 AFIX 0 C1 1 0.201575 -0.006940 0.448889 11.00000 0.02218 0.02642 = 0.02608 0.00146 0.00407 -0.00067 C16 1 0.060627 -0.509505 0.444488 11.00000 0.02493 0.04258 = 0.04100 0.00504 -0.00047 -0.00066 AFIX 43 H16A 2 0.103724 -0.544505 0.455043 11.00000 -1.20000 AFIX 0 C2 1 0.148198 -0.127565 0.457711 11.00000 0.02402 0.03545 = 0.02617 0.00696 0.00382 -0.00074 AFIX 43 H2A 2 0.145570 -0.184702 0.488064 11.00000 -1.20000 AFIX 0 C13 1 -0.020156 -0.269699 0.411400 11.00000 0.02245 0.03541 = 0.03503 0.00669 0.00228 -0.00304 AFIX 43 H13A 2 -0.030761 -0.139406 0.398821 11.00000 -1.20000 AFIX 0 O3 4 0.252559 -0.026665 0.529186 11.00000 0.03658 0.04992 = 0.02229 0.00149 0.00304 -0.00294 N2 3 -0.068172 -0.404398 0.414647 11.00000 0.01884 0.04191 = 0.03498 0.00118 0.00158 -0.00614 C17 1 0.260404 0.012712 0.486869 11.00000 0.02449 0.02830 = 0.02230 -0.00023 0.00306 -0.00060 C14 1 -0.052231 -0.594175 0.432078 11.00000 0.03071 0.03974 = 0.03920 0.00081 0.00572 -0.01080 AFIX 43 H14A 2 -0.085453 -0.690717 0.434043 11.00000 -1.20000 AFIX 0 O4 4 0.313838 0.060978 0.472329 11.00000 0.02348 0.05031 = 0.02590 0.00815 -0.00162 -0.00661 O5 4 0.000000 0.401734 0.250000 10.50000 0.02838 0.27497 = 0.30696 0.00000 0.00017 0.00000 H2 2 -0.006777 0.365197 0.220194 11.00000 0.18340 H3 2 0.000000 0.534555 0.250000 10.50000 0.26378 HKLF 4 REM 2 in C2/c REM R1 = 0.0431 for 3195 Fo > 4sig(Fo) and 0.0446 for all 3378 data REM 247 parameters refined using 3 restraints END WGHT 0.0663 36.1921 REM Highest difference peak 1.376, deepest hole -1.667, 1-sigma level 0.154 Q1 1 -0.0012 0.4807 0.2098 11.00000 0.05 1.06 Q2 1 0.0000 0.2352 0.2500 10.50000 0.05 0.97 Q3 1 0.2312 0.6594 0.0941 11.00000 0.05 0.59 Q4 1 0.1767 1.1529 0.1180 11.00000 0.05 0.58 Q5 1 0.1847 0.3085 0.1019 11.00000 0.05 0.58 Q6 1 0.1966 1.0346 0.0607 11.00000 0.05 0.56 Q7 1 0.2042 0.8376 0.0888 11.00000 0.05 0.50 Q8 1 0.1913 1.1492 0.0692 11.00000 0.05 0.44 Q9 1 0.1882 -0.2137 0.5414 11.00000 0.05 0.44 Q10 1 0.3124 0.0194 0.4611 11.00000 0.05 0.43 Q11 1 0.1998 0.6818 0.1425 11.00000 0.05 0.42 Q12 1 0.3062 0.1257 0.4540 11.00000 0.05 0.41 Q13 1 0.3013 0.1929 0.4791 11.00000 0.05 0.41 Q14 1 0.3189 -0.0603 0.4494 11.00000 0.05 0.41 Q15 1 0.1707 0.9927 0.1422 11.00000 0.05 0.41 Q16 1 0.1675 0.5459 0.1200 11.00000 0.05 0.40 Q17 1 0.1452 0.6761 0.1128 11.00000 0.05 0.40 Q18 1 0.2874 -0.1475 0.4318 11.00000 0.05 0.39 Q19 1 0.1933 -0.0869 0.5303 11.00000 0.05 0.38 Q20 1 0.1799 0.2397 0.3224 11.00000 0.05 0.38 ; _shelx_res_checksum 42277 _shelx_hkl_file ; 2 0 0 2014.55 23.78 4 0 0 66.92 0.19 6 0 0 3285.54 70.58 8 0 0 2617.55 40.75 10 0 0 95.22 4.31 12 0 0 584.81 14.39 14 0 0 844.16 15.60 16 0 0 428.69 7.78 18 0 0 1.63 0.24 20 0 0 14.84 1.01 22 0 0 103.00 3.43 24 0 0 84.28 2.34 1 1 0 297.15 6.15 3 1 0 10.34 0.22 5 1 0 754.94 10.19 7 1 0 252.85 3.94 9 1 0 242.59 4.10 11 1 0 399.14 11.16 13 1 0 181.50 2.52 15 1 0 9.81 0.43 17 1 0 398.42 5.29 19 1 0 263.67 9.55 21 1 0 37.38 1.99 23 1 0 12.88 0.88 0 2 0 173.94 4.16 2 2 0 106.36 1.48 4 2 0 3.01 0.17 6 2 0 150.23 3.59 8 2 0 26.14 1.40 10 2 0 67.31 2.43 12 2 0 0.74 0.27 14 2 0 40.13 1.16 16 2 0 3.66 0.35 18 2 0 3.71 0.48 20 2 0 33.91 1.55 22 2 0 48.11 1.87 24 2 0 10.15 0.61 1 3 0 259.76 3.32 3 3 0 745.45 8.55 5 3 0 909.83 12.20 7 3 0 11.66 0.90 9 3 0 278.33 6.86 11 3 0 593.12 8.71 13 3 0 245.28 3.66 15 3 0 0.10 0.32 17 3 0 127.37 3.95 19 3 0 149.45 4.29 21 3 0 16.66 0.98 23 3 0 32.18 1.17 0 4 0 278.09 4.79 2 4 0 46.17 0.97 4 4 0 70.11 0.97 6 4 0 246.49 2.55 8 4 0 214.52 2.50 10 4 0 24.43 1.52 12 4 0 24.52 1.50 14 4 0 47.85 2.00 16 4 0 20.78 1.19 18 4 0 2.97 0.55 20 4 0 19.97 1.09 1 5 0 6.97 0.30 3 5 0 21.74 0.67 5 5 0 32.13 0.67 7 5 0 1.46 0.18 9 5 0 0.75 0.30 11 5 0 6.04 0.58 13 5 0 11.20 2.11 15 5 0 0.33 0.20 17 5 0 2.96 0.31 19 5 0 15.97 0.83 0 6 0 320.03 8.56 2 6 0 142.60 1.97 4 6 0 3.31 0.26 6 6 0 159.22 2.89 8 6 0 157.65 8.16 10 6 0 18.09 0.92 12 6 0 41.08 8.82 14 6 0 135.00 6.92 1 7 0 7.94 0.43 3 7 0 46.66 0.94 5 7 0 36.11 1.51 7 7 0 0.73 0.25 9 7 0 9.93 0.75 11 7 0 35.24 1.29 -23 1 1 20.27 0.81 -21 1 1 110.95 3.32 -19 1 1 195.08 3.86 -17 1 1 30.53 1.08 -15 1 1 83.47 1.43 -13 1 1 488.05 5.64 -11 1 1 30.92 0.90 -9 1 1 127.38 2.08 -7 1 1 1068.17 15.49 -5 1 1 178.80 2.32 -3 1 1 83.72 1.15 -1 1 1 318.78 5.05 1 1 1 587.85 8.10 3 1 1 235.54 4.12 5 1 1 82.24 1.94 7 1 1 345.90 4.44 9 1 1 358.72 6.30 11 1 1 135.52 2.41 13 1 1 10.61 0.33 15 1 1 104.46 1.97 17 1 1 245.67 3.59 19 1 1 6.95 0.69 21 1 1 11.34 0.73 23 1 1 41.76 1.17 -24 2 1 45.91 1.48 -22 2 1 0.77 0.35 -20 2 1 15.36 0.79 -18 2 1 188.61 3.58 -16 2 1 55.28 1.53 -14 2 1 18.25 0.73 -12 2 1 140.93 2.68 -10 2 1 218.96 6.17 -8 2 1 260.95 3.57 -6 2 1 61.49 2.46 -4 2 1 201.28 2.62 -2 2 1 1313.86 10.80 0 2 1 252.26 4.86 2 2 1 72.42 1.91 4 2 1 625.01 8.93 6 2 1 363.04 8.85 8 2 1 113.44 2.68 10 2 1 414.68 8.34 12 2 1 473.84 7.86 14 2 1 47.54 1.17 16 2 1 0.16 0.17 18 2 1 160.04 3.37 20 2 1 131.92 2.70 22 2 1 22.38 1.28 -23 3 1 3.16 0.34 -21 3 1 0.67 0.21 -19 3 1 5.93 0.69 -17 3 1 0.19 0.33 -15 3 1 0.37 0.16 -13 3 1 1.00 0.16 -11 3 1 0.62 0.21 -9 3 1 79.13 1.35 -7 3 1 60.25 1.60 -5 3 1 32.92 1.19 -3 3 1 60.00 1.11 -1 3 1 89.27 1.57 1 3 1 0.60 0.12 3 3 1 13.25 0.49 5 3 1 121.28 2.62 7 3 1 6.29 0.40 9 3 1 9.54 0.65 11 3 1 3.98 0.48 13 3 1 0.56 0.26 15 3 1 1.68 0.28 17 3 1 2.68 0.48 19 3 1 0.80 0.36 21 3 1 3.32 0.43 -20 4 1 0.63 0.30 -18 4 1 41.92 2.04 -16 4 1 68.22 2.35 -14 4 1 61.97 2.40 -12 4 1 34.74 1.80 -10 4 1 134.45 4.12 -8 4 1 177.30 2.25 -6 4 1 8.65 0.34 -4 4 1 161.83 1.88 -2 4 1 202.10 2.96 0 4 1 126.51 3.68 2 4 1 9.02 0.42 4 4 1 214.90 2.23 6 4 1 208.77 1.92 8 4 1 49.50 0.88 10 4 1 6.21 0.57 12 4 1 126.99 3.84 14 4 1 110.00 3.39 16 4 1 21.86 1.13 18 4 1 26.06 1.24 20 4 1 49.50 1.87 -19 5 1 56.87 1.76 -17 5 1 0.56 0.15 -15 5 1 76.68 2.81 -13 5 1 124.04 29.42 -11 5 1 48.49 2.18 -9 5 1 2.67 0.40 -7 5 1 113.64 1.58 -5 5 1 158.46 1.78 -3 5 1 31.70 0.79 -1 5 1 26.06 0.69 1 5 1 165.57 2.73 3 5 1 208.00 2.66 5 5 1 5.74 0.26 7 5 1 64.40 1.03 9 5 1 178.26 4.24 11 5 1 38.84 1.49 13 5 1 11.60 1.67 15 5 1 78.64 2.00 17 5 1 65.29 3.84 19 5 1 2.18 0.31 -14 6 1 8.83 0.57 -12 6 1 2.85 0.37 -10 6 1 7.30 0.59 -8 6 1 19.18 0.96 -6 6 1 0.98 0.20 -4 6 1 0.55 0.14 -2 6 1 7.95 0.38 0 6 1 0.55 0.18 2 6 1 0.67 0.13 4 6 1 6.02 0.39 6 6 1 1.18 0.21 8 6 1 1.18 0.26 10 6 1 0.45 0.24 12 6 1 0.02 0.18 14 6 1 0.38 0.25 -11 7 1 12.85 0.70 -9 7 1 7.60 0.62 -7 7 1 57.03 2.15 -5 7 1 49.71 1.67 -3 7 1 0.42 0.17 -1 7 1 13.11 0.56 1 7 1 34.72 0.96 3 7 1 21.91 0.75 5 7 1 1.08 0.28 7 7 1 13.95 0.91 9 7 1 16.28 1.01 11 7 1 7.84 0.55 -24 0 2 23.20 1.06 -22 0 2 1.34 0.45 -20 0 2 104.71 3.71 -18 0 2 373.95 8.31 -16 0 2 15.98 1.10 -14 0 2 118.68 3.52 -12 0 2 394.67 7.77 -10 0 2 1024.60 22.16 -8 0 2 165.74 2.89 -6 0 2 40.48 0.62 -4 0 2 427.80 12.77 -2 0 2 426.76 4.10 2 0 2 397.84 14.16 4 0 2 2520.83 34.50 6 0 2 1871.44 42.59 8 0 2 272.06 8.80 10 0 2 908.83 14.76 12 0 2 719.71 17.17 14 0 2 13.54 0.48 16 0 2 289.90 4.59 18 0 2 753.78 16.69 20 0 2 197.25 4.92 22 0 2 5.66 0.49 24 0 2 105.43 2.75 -23 1 2 8.63 0.52 -21 1 2 4.83 0.49 -19 1 2 1.17 0.29 -17 1 2 44.26 1.28 -15 1 2 74.76 1.59 -13 1 2 100.38 1.81 -11 1 2 18.83 0.74 -9 1 2 494.96 6.99 -7 1 2 223.26 3.67 -5 1 2 426.72 8.28 -3 1 2 48.08 0.73 -1 1 2 1201.04 15.19 1 1 2 695.52 12.78 3 1 2 38.00 0.96 5 1 2 37.82 0.94 7 1 2 361.73 5.23 9 1 2 160.16 3.03 11 1 2 52.93 1.41 13 1 2 15.82 0.56 15 1 2 42.34 1.11 17 1 2 0.33 0.20 19 1 2 4.62 0.49 21 1 2 23.50 1.90 23 1 2 45.98 1.69 -22 2 2 37.64 1.67 -20 2 2 35.01 1.19 -18 2 2 20.13 0.98 -16 2 2 0.79 0.23 -14 2 2 15.22 0.65 -12 2 2 78.36 2.01 -10 2 2 0.76 0.31 -8 2 2 3.86 0.45 -6 2 2 326.27 4.92 -4 2 2 376.87 4.30 -2 2 2 496.79 5.66 0 2 2 47.68 1.61 2 2 2 2.45 0.28 4 2 2 70.88 1.31 6 2 2 0.92 0.31 8 2 2 0.33 0.34 10 2 2 108.40 3.47 12 2 2 136.49 2.83 14 2 2 15.16 0.69 16 2 2 6.99 0.47 18 2 2 27.31 1.09 20 2 2 4.92 0.61 22 2 2 0.45 0.25 -23 3 2 107.62 2.81 -21 3 2 89.53 2.67 -19 3 2 9.68 0.86 -17 3 2 71.33 2.81 -15 3 2 224.44 3.42 -13 3 2 139.41 2.42 -11 3 2 4.43 1.07 -9 3 2 460.86 7.60 -7 3 2 654.43 12.23 -5 3 2 93.70 1.85 -3 3 2 72.26 1.30 -1 3 2 1150.59 12.77 1 3 2 805.57 11.03 3 3 2 21.59 0.72 5 3 2 589.52 12.11 7 3 2 595.47 11.97 9 3 2 241.60 4.51 11 3 2 66.00 1.85 13 3 2 376.52 4.90 15 3 2 284.09 4.88 17 3 2 48.17 2.11 19 3 2 25.17 1.40 21 3 2 72.46 2.29 -20 4 2 22.03 1.15 -18 4 2 44.45 2.66 -16 4 2 16.94 1.09 -14 4 2 16.38 1.21 -12 4 2 16.44 1.22 -10 4 2 59.56 2.57 -8 4 2 0.38 0.12 -6 4 2 81.82 1.07 -4 4 2 125.84 1.83 -2 4 2 205.44 2.46 0 4 2 19.63 0.59 2 4 2 11.06 0.43 4 4 2 45.73 0.69 6 4 2 45.48 0.74 8 4 2 6.17 0.38 10 4 2 189.59 3.01 12 4 2 70.75 2.01 14 4 2 46.02 1.85 16 4 2 21.91 0.93 18 4 2 52.42 1.88 20 4 2 19.13 1.03 -19 5 2 4.04 0.37 -17 5 2 26.36 1.91 -15 5 2 23.06 1.22 -13 5 2 22.92 3.32 -11 5 2 11.19 0.82 -9 5 2 23.94 0.80 -7 5 2 14.79 0.46 -5 5 2 8.64 0.30 -3 5 2 23.49 0.63 -1 5 2 11.55 0.48 1 5 2 6.50 0.37 3 5 2 16.87 0.48 5 5 2 28.79 0.64 7 5 2 16.84 0.51 9 5 2 23.60 2.05 11 5 2 18.60 0.94 13 5 2 18.61 1.14 15 5 2 8.40 0.60 17 5 2 9.40 0.45 19 5 2 0.41 0.14 -14 6 2 16.68 1.45 -12 6 2 100.86 6.20 -10 6 2 87.51 2.28 -8 6 2 10.31 0.93 -6 6 2 30.28 0.89 -4 6 2 251.80 3.05 -2 6 2 72.24 1.25 0 6 2 13.15 0.55 2 6 2 139.25 1.99 4 6 2 350.80 4.48 6 6 2 36.25 1.31 8 6 2 7.51 0.85 10 6 2 114.23 2.70 12 6 2 69.27 11.61 14 6 2 0.82 0.18 -11 7 2 0.10 0.14 -9 7 2 12.56 0.89 -7 7 2 22.69 1.26 -5 7 2 14.03 0.74 -3 7 2 2.06 0.23 -1 7 2 15.29 0.60 1 7 2 24.47 0.92 3 7 2 12.97 0.53 5 7 2 15.74 0.93 7 7 2 23.88 1.23 9 7 2 21.96 1.08 11 7 2 0.03 0.11 -23 1 3 15.83 0.72 -21 1 3 8.19 0.58 -19 1 3 114.69 2.79 -17 1 3 127.87 2.46 -15 1 3 83.02 1.67 -13 1 3 31.09 0.75 -11 1 3 249.11 10.41 -9 1 3 399.41 5.73 -7 1 3 146.71 6.73 -5 1 3 84.78 1.96 -3 1 3 815.32 10.22 -1 1 3 1521.97 27.96 1 1 3 76.97 1.93 3 1 3 594.90 8.59 5 1 3 828.74 11.72 7 1 3 163.92 2.49 9 1 3 162.87 2.65 11 1 3 586.01 9.18 13 1 3 233.82 3.12 15 1 3 0.37 0.28 17 1 3 81.03 1.89 19 1 3 133.79 3.13 21 1 3 72.80 2.08 23 1 3 1.01 0.18 -22 2 3 71.19 2.45 -20 2 3 187.89 9.38 -18 2 3 5.88 0.66 -16 2 3 132.39 2.34 -14 2 3 321.46 3.91 -12 2 3 161.44 2.87 -10 2 3 19.52 0.99 -8 2 3 792.94 16.55 -6 2 3 550.18 6.87 -4 2 3 3.65 0.36 -2 2 3 326.32 5.94 0 2 3 642.76 7.25 2 2 3 527.60 11.85 4 2 3 54.18 0.75 6 2 3 193.37 3.81 8 2 3 626.15 13.91 10 2 3 276.25 6.09 12 2 3 2.49 0.53 14 2 3 111.47 2.33 16 2 3 418.95 5.41 18 2 3 73.41 2.07 20 2 3 30.05 1.14 22 2 3 84.30 2.64 -23 3 3 1.40 0.24 -21 3 3 2.49 0.48 -19 3 3 8.68 0.80 -17 3 3 3.35 0.55 -15 3 3 0.01 0.17 -13 3 3 1.52 0.37 -11 3 3 2.63 0.40 -9 3 3 0.82 0.19 -7 3 3 4.72 0.61 -5 3 3 20.80 0.57 -3 3 3 73.37 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124.57 3.25 8 6 4 93.23 3.09 10 6 4 2.00 0.30 12 6 4 40.99 4.69 14 6 4 65.46 1.51 -11 7 4 20.55 1.00 -9 7 4 2.85 0.41 -7 7 4 2.03 0.42 -5 7 4 50.52 1.02 -3 7 4 34.04 0.95 -1 7 4 0.01 0.11 1 7 4 17.66 0.71 3 7 4 65.67 1.68 5 7 4 5.05 0.52 7 7 4 0.07 0.27 9 7 4 20.44 1.01 -23 1 5 32.27 1.10 -21 1 5 59.58 1.69 -19 1 5 15.45 1.08 -17 1 5 79.39 1.75 -15 1 5 141.40 2.50 -13 1 5 86.48 1.73 -11 1 5 0.96 0.34 -9 1 5 246.84 5.74 -7 1 5 376.07 5.28 -5 1 5 160.00 1.95 -3 1 5 246.09 3.45 -1 1 5 392.54 8.05 1 1 5 506.12 6.39 3 1 5 34.67 0.81 5 1 5 39.80 0.79 7 1 5 619.08 8.84 9 1 5 147.60 6.03 11 1 5 31.37 1.19 13 1 5 108.19 2.06 15 1 5 104.85 1.80 17 1 5 185.11 3.78 19 1 5 8.76 0.67 21 1 5 57.18 1.59 23 1 5 59.09 1.93 -22 2 5 0.96 0.34 -20 2 5 56.80 1.58 -18 2 5 135.26 2.94 -16 2 5 46.05 1.24 -14 2 5 4.73 0.28 -12 2 5 173.22 2.81 -10 2 5 342.17 7.50 -8 2 5 0.33 0.39 -6 2 5 0.39 0.26 -4 2 5 195.25 2.76 -2 2 5 143.84 2.83 0 2 5 16.78 0.47 2 2 5 498.26 8.37 4 2 5 277.66 6.73 6 2 5 170.58 2.43 8 2 5 28.00 1.13 10 2 5 335.46 6.12 12 2 5 362.51 5.80 14 2 5 1.58 0.38 16 2 5 58.92 2.22 18 2 5 221.63 4.00 20 2 5 54.92 2.39 22 2 5 3.65 0.39 -21 3 5 0.02 0.19 -19 3 5 0.76 0.45 -17 3 5 1.73 0.34 -15 3 5 3.05 0.33 -13 3 5 3.27 0.33 -11 3 5 3.92 0.50 -9 3 5 7.30 0.41 -7 3 5 1.32 0.38 -5 3 5 10.46 0.81 -3 3 5 46.85 1.50 -1 3 5 0.76 0.32 1 3 5 21.21 1.08 3 3 5 21.54 0.99 5 3 5 0.36 0.14 7 3 5 0.68 0.29 9 3 5 0.23 0.16 11 3 5 16.62 0.79 13 3 5 5.82 0.41 15 3 5 0.48 0.27 17 3 5 0.91 0.42 19 3 5 14.77 0.95 21 3 5 0.76 0.19 -20 4 5 31.61 1.34 -18 4 5 82.51 1.88 -16 4 5 20.34 1.23 -14 4 5 4.48 0.64 -12 4 5 98.32 3.48 -10 4 5 186.51 5.16 -8 4 5 4.19 0.29 -6 4 5 89.79 1.18 -4 4 5 326.41 3.01 -2 4 5 260.92 3.25 0 4 5 30.52 0.59 2 4 5 62.46 1.36 4 4 5 389.94 3.05 6 4 5 128.19 2.05 8 4 5 1.36 0.19 10 4 5 55.35 1.38 12 4 5 261.21 4.74 14 4 5 50.13 1.23 16 4 5 1.67 0.30 18 4 5 51.69 1.39 20 4 5 54.95 1.85 -17 5 5 11.62 0.55 -15 5 5 87.56 7.18 -13 5 5 44.06 1.58 -11 5 5 3.88 0.47 -9 5 5 73.17 1.43 -7 5 5 106.44 1.61 -5 5 5 157.03 2.19 -3 5 5 10.57 0.65 -1 5 5 131.47 1.78 1 5 5 155.45 2.31 3 5 5 26.78 0.65 5 5 5 15.14 0.44 7 5 5 172.86 2.12 9 5 5 120.21 2.25 11 5 5 4.79 0.51 13 5 5 42.09 2.86 15 5 5 99.13 2.33 17 5 5 46.79 1.81 -14 6 5 0.98 0.27 -12 6 5 1.20 0.25 -10 6 5 0.60 0.37 -8 6 5 5.63 0.45 -6 6 5 0.84 0.22 -4 6 5 2.34 0.26 -2 6 5 0.21 0.16 0 6 5 5.92 0.35 2 6 5 0.24 0.11 4 6 5 0.06 0.17 6 6 5 1.03 0.31 8 6 5 2.57 0.53 10 6 5 6.82 0.56 12 6 5 1.16 0.24 14 6 5 1.69 0.23 -11 7 5 0.63 0.21 -9 7 5 19.07 1.22 -7 7 5 34.30 1.58 -5 7 5 15.90 0.56 -3 7 5 4.21 0.29 -1 7 5 22.53 0.91 1 7 5 29.32 0.82 3 7 5 19.05 0.70 5 7 5 9.05 0.64 7 7 5 42.58 1.64 9 7 5 28.25 1.17 -24 0 6 0.57 0.16 -22 0 6 77.97 2.63 -20 0 6 104.78 3.59 -18 0 6 142.40 4.16 -16 0 6 39.62 1.81 -14 0 6 145.45 3.17 -12 0 6 196.62 5.20 -10 0 6 9.76 0.93 -8 0 6 149.71 4.17 -6 0 6 987.76 17.72 -4 0 6 440.96 9.50 -2 0 6 932.35 15.58 0 0 6 1846.28 31.85 2 0 6 90.51 2.27 4 0 6 373.84 7.79 6 0 6 0.78 0.32 8 0 6 861.38 15.77 10 0 6 434.06 10.25 12 0 6 103.87 2.49 14 0 6 2.58 0.39 16 0 6 54.47 2.08 18 0 6 84.26 3.01 20 0 6 20.77 1.43 22 0 6 8.81 0.77 -23 1 6 25.02 1.49 -21 1 6 0.41 0.25 -19 1 6 3.28 0.48 -17 1 6 104.86 2.01 -15 1 6 12.59 0.85 -13 1 6 20.57 0.66 -11 1 6 12.78 0.91 -9 1 6 140.62 4.17 -7 1 6 0.27 0.19 -5 1 6 1.54 0.19 -3 1 6 196.11 1.92 -1 1 6 227.05 4.07 1 1 6 2.55 0.24 3 1 6 176.60 2.25 5 1 6 46.86 1.09 7 1 6 9.05 0.62 9 1 6 3.50 0.44 11 1 6 7.70 0.42 13 1 6 70.21 1.43 15 1 6 98.53 1.67 17 1 6 8.21 0.62 19 1 6 21.59 1.05 21 1 6 4.32 0.31 23 1 6 2.54 0.35 -22 2 6 35.37 1.64 -20 2 6 45.22 1.72 -18 2 6 0.82 0.52 -16 2 6 1.57 0.26 -14 2 6 104.37 1.68 -12 2 6 157.54 2.50 -10 2 6 5.12 0.62 -8 2 6 6.76 0.68 -6 2 6 36.84 1.05 -4 2 6 4.62 0.34 -2 2 6 14.20 0.88 0 2 6 66.12 2.05 2 2 6 115.78 2.80 4 2 6 197.79 4.37 6 2 6 8.04 0.41 8 2 6 4.00 0.61 10 2 6 61.94 2.55 12 2 6 35.56 1.37 14 2 6 64.63 1.54 16 2 6 64.70 1.86 18 2 6 71.89 2.83 20 2 6 4.59 0.41 22 2 6 11.82 0.75 -21 3 6 17.65 0.99 -19 3 6 47.30 2.00 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28.67 0.84 14 4 10 38.20 1.25 16 4 10 51.34 1.40 18 4 10 3.56 0.28 -17 5 10 1.42 0.32 -15 5 10 0.02 0.26 -13 5 10 53.40 2.21 -11 5 10 19.32 1.52 -9 5 10 0.33 0.25 -7 5 10 0.34 0.16 -5 5 10 126.34 1.77 -3 5 10 15.45 0.47 -1 5 10 6.55 0.48 1 5 10 1.18 0.30 3 5 10 35.26 1.04 5 5 10 27.51 0.86 7 5 10 23.65 0.70 9 5 10 4.21 0.36 11 5 10 23.70 0.91 13 5 10 9.61 0.56 15 5 10 8.30 0.66 -14 6 10 84.07 2.44 -12 6 10 34.22 1.53 -10 6 10 0.40 0.40 -8 6 10 39.16 2.30 -6 6 10 99.81 3.05 -4 6 10 9.84 0.67 -2 6 10 4.33 0.63 0 6 10 80.51 2.12 2 6 10 173.37 3.49 4 6 10 2.70 0.55 6 6 10 44.78 1.25 8 6 10 91.32 2.85 10 6 10 25.57 1.14 12 6 10 11.46 0.60 -5 7 10 30.88 1.24 -3 7 10 63.26 2.90 -1 7 10 3.90 0.52 1 7 10 0.95 0.31 3 7 10 33.23 1.09 5 7 10 11.25 0.61 7 7 10 5.75 0.64 -23 1 11 3.59 0.32 -21 1 11 98.87 3.30 -19 1 11 190.10 6.82 -17 1 11 27.05 1.10 -15 1 11 68.19 1.82 -13 1 11 363.85 6.50 -11 1 11 446.11 5.49 -9 1 11 1.25 0.40 -7 1 11 505.78 17.30 -5 1 11 1239.91 16.61 -3 1 11 370.82 5.60 -1 1 11 202.73 4.87 1 1 11 1201.12 22.03 3 1 11 899.30 12.30 5 1 11 92.28 1.42 7 1 11 333.61 4.97 9 1 11 460.69 5.96 11 1 11 220.38 3.16 13 1 11 0.03 0.15 15 1 11 72.97 1.64 17 1 11 190.27 5.54 19 1 11 31.89 1.06 21 1 11 1.35 0.28 -22 2 11 94.98 2.73 -20 2 11 2.23 0.27 -18 2 11 188.61 3.42 -16 2 11 404.71 8.69 -14 2 11 140.46 3.13 -12 2 11 14.80 0.64 -10 2 11 640.39 11.91 -8 2 11 493.44 10.09 -6 2 11 104.30 2.39 -4 2 11 176.51 4.86 -2 2 11 853.84 16.45 0 2 11 819.67 16.31 2 2 11 15.73 0.91 4 2 11 177.85 4.42 6 2 11 603.36 16.20 8 2 11 201.72 3.69 10 2 11 30.29 1.15 12 2 11 241.55 7.38 14 2 11 197.59 5.32 16 2 11 25.78 1.48 18 2 11 48.42 1.96 20 2 11 94.39 2.76 -21 3 11 2.88 0.37 -19 3 11 1.40 0.21 -17 3 11 12.88 1.14 -15 3 11 0.47 0.19 -13 3 11 1.86 0.25 -11 3 11 8.00 0.52 -9 3 11 2.65 0.67 -7 3 11 0.48 0.16 -5 3 11 1.04 0.27 -3 3 11 1.06 0.32 -1 3 11 0.71 0.25 1 3 11 65.55 2.42 3 3 11 1.77 0.24 5 3 11 16.71 0.44 7 3 11 4.28 0.27 9 3 11 16.49 0.56 11 3 11 1.17 0.15 13 3 11 15.93 0.81 15 3 11 7.24 0.54 17 3 11 5.72 0.43 19 3 11 0.58 0.21 -18 4 11 74.39 2.35 -16 4 11 99.46 3.12 -14 4 11 12.50 1.12 -12 4 11 94.64 3.48 -10 4 11 319.38 13.49 -8 4 11 63.34 1.34 -6 4 11 1.00 0.13 -4 4 11 78.96 1.05 -2 4 11 227.42 2.77 0 4 11 79.65 1.24 2 4 11 3.90 0.22 4 4 11 210.18 2.55 6 4 11 236.80 4.50 8 4 11 128.24 2.09 10 4 11 6.36 0.35 12 4 11 219.00 3.72 14 4 11 146.76 5.69 16 4 11 12.31 0.56 -17 5 11 12.09 0.70 -15 5 11 43.36 1.72 -13 5 11 127.11 3.85 -11 5 11 236.52 6.39 -9 5 11 2.35 0.32 -7 5 11 175.79 4.00 -5 5 11 632.08 7.56 -3 5 11 101.28 1.58 -1 5 11 69.98 1.88 1 5 11 381.60 6.29 3 5 11 273.84 5.19 5 5 11 0.02 0.16 7 5 11 233.36 2.95 9 5 11 224.65 5.77 11 5 11 19.59 0.76 13 5 11 4.71 0.30 15 5 11 52.71 1.77 -14 6 11 0.02 0.17 -12 6 11 12.71 0.93 -10 6 11 33.69 1.82 -8 6 11 0.97 0.54 -6 6 11 0.57 0.18 -4 6 11 4.58 0.30 -2 6 11 1.33 0.20 0 6 11 2.33 0.42 2 6 11 9.60 0.60 4 6 11 8.47 0.56 6 6 11 20.36 0.79 8 6 11 9.81 0.72 10 6 11 4.43 0.44 12 6 11 12.16 0.62 -5 7 11 38.96 1.47 -3 7 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20 376.20 6.36 -4 0 20 41.08 1.22 -2 0 20 55.51 1.39 0 0 20 119.41 6.58 2 0 20 123.44 3.40 4 0 20 60.79 2.44 6 0 20 113.22 3.60 8 0 20 97.15 3.13 10 0 20 115.54 3.79 12 0 20 6.82 0.66 14 0 20 1.93 0.46 16 0 20 101.75 2.96 -21 1 20 0.09 0.17 -19 1 20 14.37 0.65 -17 1 20 24.11 1.31 -15 1 20 46.81 1.68 -13 1 20 8.36 0.64 -11 1 20 27.36 1.24 -9 1 20 3.26 0.30 -7 1 20 8.26 0.51 -5 1 20 0.17 0.17 -3 1 20 65.56 1.33 -1 1 20 51.09 1.24 1 1 20 0.05 0.19 3 1 20 1.40 0.26 5 1 20 3.27 0.40 7 1 20 8.07 0.57 9 1 20 15.87 0.75 11 1 20 47.21 1.45 13 1 20 13.25 0.70 15 1 20 0.08 0.21 17 1 20 6.72 0.57 -20 2 20 14.91 0.80 -18 2 20 0.78 0.18 -16 2 20 17.92 0.62 -14 2 20 92.77 3.21 -12 2 20 68.28 1.77 -10 2 20 21.08 0.94 -8 2 20 8.75 0.46 -6 2 20 48.13 1.52 -4 2 20 29.82 0.90 -2 2 20 2.68 0.26 0 2 20 67.37 1.44 2 2 20 147.02 2.45 4 2 20 19.31 0.80 6 2 20 11.01 0.74 8 2 20 15.08 1.13 10 2 20 73.06 2.69 12 2 20 0.01 0.18 14 2 20 8.43 0.75 16 2 20 33.67 1.39 -17 3 20 123.78 4.23 -15 3 20 54.44 1.50 -13 3 20 46.62 1.42 -11 3 20 324.76 7.52 -9 3 20 196.14 5.23 -7 3 20 40.27 1.24 -5 3 20 105.37 3.07 -3 3 20 304.50 17.75 -1 3 20 102.12 3.19 1 3 20 2.78 0.27 3 3 20 207.40 6.11 5 3 20 349.91 7.37 7 3 20 112.45 3.52 9 3 20 2.36 0.39 11 3 20 145.72 4.02 13 3 20 71.22 2.44 15 3 20 19.04 0.70 -16 4 20 15.29 0.86 -14 4 20 45.03 1.79 -12 4 20 52.46 2.18 -10 4 20 0.63 0.40 -8 4 20 0.95 0.29 -6 4 20 64.24 1.96 -4 4 20 10.02 0.75 -2 4 20 1.00 0.46 0 4 20 37.20 3.23 2 4 20 81.08 2.38 4 4 20 16.37 1.57 6 4 20 6.70 0.54 8 4 20 19.99 0.69 10 4 20 18.07 0.81 12 4 20 1.49 0.20 14 4 20 6.28 0.52 -13 5 20 1.81 0.27 -11 5 20 5.50 0.66 -9 5 20 19.20 1.30 -7 5 20 0.30 0.10 -5 5 20 2.45 0.44 -3 5 20 38.67 1.95 -1 5 20 45.19 2.74 1 5 20 8.10 1.19 3 5 20 2.07 0.62 5 5 20 16.90 1.23 7 5 20 7.23 0.48 9 5 20 0.10 0.15 -6 6 20 78.29 2.10 -4 6 20 14.23 0.83 -2 6 20 10.08 0.82 0 6 20 92.91 3.47 2 6 20 56.62 2.39 4 6 20 1.37 0.31 -19 1 21 76.44 4.25 -17 1 21 32.12 1.19 -15 1 21 9.21 0.61 -13 1 21 95.23 2.35 -11 1 21 69.33 2.13 -9 1 21 35.77 1.24 -7 1 21 29.15 0.95 -5 1 21 92.80 1.79 -3 1 21 250.26 3.59 -1 1 21 1.65 0.22 1 1 21 41.59 1.09 3 1 21 222.71 3.39 5 1 21 212.39 3.69 7 1 21 5.86 0.43 9 1 21 128.28 2.77 11 1 21 159.15 3.03 13 1 21 17.19 0.79 15 1 21 20.37 1.14 17 1 21 61.05 1.85 -18 2 21 22.97 0.87 -16 2 21 91.20 1.66 -14 2 21 148.27 5.35 -12 2 21 15.44 0.77 -10 2 21 121.42 4.33 -8 2 21 273.38 3.80 -6 2 21 52.20 1.65 -4 2 21 0.27 0.14 -2 2 21 208.04 3.11 0 2 21 99.26 3.01 2 2 21 20.40 0.78 4 2 21 33.81 1.46 6 2 21 108.89 3.49 8 2 21 11.15 1.08 10 2 21 12.08 0.96 12 2 21 6.23 0.75 14 2 21 82.52 2.67 16 2 21 23.43 1.07 -17 3 21 0.70 0.15 -15 3 21 4.21 0.35 -13 3 21 1.10 0.24 -11 3 21 0.03 0.17 -9 3 21 0.01 0.16 -7 3 21 22.47 0.89 -5 3 21 0.83 0.27 -3 3 21 3.85 0.52 -1 3 21 0.02 0.11 1 3 21 0.94 0.23 3 3 21 3.64 0.41 5 3 21 31.50 1.11 7 3 21 1.11 0.28 9 3 21 2.87 0.37 11 3 21 3.21 0.33 13 3 21 1.21 0.21 15 3 21 4.52 0.34 -16 4 21 63.57 1.92 -14 4 21 17.60 1.07 -12 4 21 6.93 0.73 -10 4 21 50.22 2.30 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19.82 0.73 -1 1 22 52.94 1.26 1 1 22 143.94 2.42 3 1 22 218.52 3.85 5 1 22 9.67 0.58 7 1 22 54.58 1.54 9 1 22 60.14 1.65 11 1 22 1.85 0.27 13 1 22 22.31 0.94 15 1 22 68.67 2.19 -18 2 22 11.12 0.52 -16 2 22 4.86 0.31 -14 2 22 24.37 0.91 -12 2 22 44.61 1.37 -10 2 22 70.92 1.84 -8 2 22 41.44 1.08 -6 2 22 8.71 0.76 -4 2 22 12.44 0.60 -2 2 22 75.60 1.54 0 2 22 11.10 0.54 2 2 22 7.32 0.54 4 2 22 67.38 2.34 6 2 22 84.31 2.94 8 2 22 20.83 1.29 10 2 22 25.92 1.44 12 2 22 17.66 1.13 14 2 22 22.65 1.15 16 2 22 0.06 0.11 -17 3 22 14.44 0.82 -15 3 22 162.87 3.05 -13 3 22 108.06 2.70 -11 3 22 1.16 0.31 -9 3 22 98.78 3.17 -7 3 22 343.11 6.21 -5 3 22 99.35 3.07 -3 3 22 0.04 0.14 -1 3 22 121.67 5.01 1 3 22 171.29 5.79 3 3 22 21.96 0.96 5 3 22 55.67 1.59 7 3 22 214.67 3.92 9 3 22 173.90 3.79 11 3 22 3.87 0.36 13 3 22 9.58 0.51 -14 4 22 0.01 0.14 -12 4 22 53.82 2.04 -10 4 22 98.62 3.35 -8 4 22 41.88 3.80 -6 4 22 3.76 0.74 -4 4 22 70.20 2.67 -2 4 22 68.75 2.98 0 4 22 1.76 0.71 2 4 22 62.35 3.46 4 4 22 68.06 5.20 6 4 22 28.41 1.14 8 4 22 0.99 0.16 10 4 22 28.84 0.90 12 4 22 21.31 1.06 -11 5 22 3.34 0.40 -9 5 22 0.63 0.28 -7 5 22 11.39 0.55 -5 5 22 3.48 0.47 -3 5 22 0.00 0.17 -1 5 22 25.30 1.67 1 5 22 35.64 2.23 3 5 22 18.47 1.35 5 5 22 0.27 0.22 -19 1 23 38.83 2.11 -17 1 23 83.03 4.11 -15 1 23 65.69 3.02 -13 1 23 1.50 0.34 -11 1 23 68.40 1.90 -9 1 23 166.57 2.72 -7 1 23 26.70 1.09 -5 1 23 1.39 0.22 -3 1 23 119.51 2.15 -1 1 23 52.72 1.36 1 1 23 28.19 1.05 3 1 23 13.69 0.72 5 1 23 124.65 2.66 7 1 23 29.99 1.15 9 1 23 8.28 0.56 11 1 23 11.60 0.65 13 1 23 46.42 1.88 15 1 23 43.76 1.60 -18 2 23 20.59 0.68 -16 2 23 0.39 0.11 -14 2 23 40.24 1.23 -12 2 23 81.90 1.97 -10 2 23 10.67 0.67 -8 2 23 9.01 0.51 -6 2 23 94.98 3.07 -4 2 23 236.05 4.11 -2 2 23 0.23 0.15 0 2 23 66.96 1.83 2 2 23 157.46 7.58 4 2 23 97.67 3.25 6 2 23 0.98 0.32 8 2 23 80.59 2.87 10 2 23 111.16 3.42 12 2 23 13.45 0.96 14 2 23 12.36 0.78 -17 3 23 1.31 0.23 -15 3 23 0.42 0.15 -13 3 23 6.34 0.43 -11 3 23 1.45 0.31 -9 3 23 0.04 0.27 -7 3 23 0.02 0.10 -5 3 23 0.86 0.20 -3 3 23 3.31 0.45 -1 3 23 8.56 0.76 1 3 23 1.39 0.22 3 3 23 3.88 0.39 5 3 23 0.72 0.20 7 3 23 4.87 0.43 9 3 23 3.49 0.27 11 3 23 10.19 0.62 13 3 23 0.60 0.13 -14 4 23 73.26 2.16 -12 4 23 87.87 2.77 -10 4 23 20.64 1.25 -8 4 23 29.81 2.55 -6 4 23 89.31 6.58 -4 4 23 61.94 2.34 -2 4 23 0.49 0.30 0 4 23 41.89 2.60 2 4 23 129.29 4.78 4 4 23 21.67 1.15 6 4 23 1.12 0.19 8 4 23 43.93 0.94 10 4 23 62.84 2.14 -9 5 23 55.59 1.87 -7 5 23 16.06 0.84 -5 5 23 4.02 0.47 -3 5 23 78.41 2.55 -1 5 23 74.34 2.98 1 5 23 18.26 1.34 3 5 23 36.11 1.76 5 5 23 64.48 2.24 -18 0 24 5.94 0.57 -16 0 24 281.48 6.47 -14 0 24 352.02 8.15 -12 0 24 64.83 2.56 -10 0 24 5.14 0.74 -8 0 24 313.42 7.43 -6 0 24 401.18 8.90 -4 0 24 82.20 2.81 -2 0 24 83.71 2.92 0 0 24 316.36 7.32 2 0 24 507.51 10.94 4 0 24 83.94 2.82 6 0 24 128.91 3.85 8 0 24 389.48 8.85 10 0 24 98.18 3.08 12 0 24 7.76 0.69 14 0 24 103.92 2.81 -19 1 24 5.51 0.51 -17 1 24 40.20 1.55 -15 1 24 37.12 1.16 -13 1 24 14.48 0.76 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2.56 0.42 6 4 24 40.36 1.21 8 4 24 60.12 1.40 10 4 24 8.05 0.59 -5 5 24 2.05 0.33 -3 5 24 8.50 0.72 -1 5 24 1.93 0.40 1 5 24 3.81 0.56 3 5 24 17.19 1.13 -17 1 25 3.07 0.21 -15 1 25 53.08 2.46 -13 1 25 153.64 4.37 -11 1 25 51.25 1.55 -9 1 25 11.08 0.69 -7 1 25 181.28 3.51 -5 1 25 260.62 8.72 -3 1 25 33.82 1.18 -1 1 25 115.50 2.47 1 1 25 290.42 10.06 3 1 25 109.19 2.42 5 1 25 0.63 0.52 7 1 25 95.82 2.73 9 1 25 115.97 2.79 11 1 25 29.18 0.93 13 1 25 7.94 0.60 -16 2 25 104.66 2.00 -14 2 25 5.09 0.39 -12 2 25 53.49 2.67 -10 2 25 152.09 2.95 -8 2 25 59.60 1.61 -6 2 25 1.81 0.30 -4 2 25 119.58 2.42 -2 2 25 100.62 2.30 0 2 25 45.12 1.92 2 2 25 1.67 0.33 4 2 25 125.22 2.86 6 2 25 180.35 3.32 8 2 25 2.71 0.35 10 2 25 19.40 0.80 12 2 25 112.75 3.56 -15 3 25 0.09 0.14 -13 3 25 2.36 0.41 -11 3 25 1.29 0.19 -9 3 25 3.24 0.39 -7 3 25 0.38 0.18 -5 3 25 34.36 1.46 -3 3 25 0.92 0.29 -1 3 25 12.32 0.94 1 3 25 19.08 1.10 3 3 25 3.55 0.36 5 3 25 0.14 0.13 7 3 25 11.59 0.58 9 3 25 0.32 0.10 11 3 25 1.76 0.20 -12 4 25 19.62 0.95 -10 4 25 36.33 1.60 -8 4 25 67.11 2.37 -6 4 25 0.11 0.12 -4 4 25 23.89 1.36 -2 4 25 83.30 2.87 0 4 25 46.55 2.35 2 4 25 6.72 0.90 4 4 25 49.97 2.13 6 4 25 73.49 2.49 8 4 25 17.86 0.90 -5 5 25 77.59 2.14 -3 5 25 3.41 0.41 -1 5 25 24.79 1.22 1 5 25 106.44 3.24 3 5 25 23.23 1.16 -16 0 26 6.89 0.61 -14 0 26 36.97 1.68 -12 0 26 229.68 5.82 -10 0 26 117.56 3.82 -8 0 26 0.29 0.19 -6 0 26 151.24 4.19 -4 0 26 191.33 5.24 -2 0 26 89.25 2.94 0 0 26 17.55 1.13 2 0 26 226.75 5.80 4 0 26 259.36 6.31 6 0 26 16.03 1.13 8 0 26 9.96 0.88 10 0 26 124.40 3.48 12 0 26 99.55 2.78 -17 1 26 7.48 0.68 -15 1 26 24.21 0.87 -13 1 26 18.15 0.78 -11 1 26 0.01 0.16 -9 1 26 14.20 1.86 -7 1 26 121.28 3.57 -5 1 26 81.46 2.02 -3 1 26 5.90 0.45 -1 1 26 21.81 0.91 1 1 26 17.24 0.85 3 1 26 5.93 0.54 5 1 26 24.33 0.93 7 1 26 92.36 2.36 9 1 26 32.27 1.00 11 1 26 0.94 0.25 13 1 26 9.49 0.66 -16 2 26 2.46 0.21 -14 2 26 3.98 0.49 -12 2 26 11.33 0.61 -10 2 26 10.26 0.58 -8 2 26 1.14 0.21 -6 2 26 7.85 0.62 -4 2 26 41.03 1.83 -2 2 26 12.80 0.89 0 2 26 6.41 0.67 2 2 26 10.12 0.88 4 2 26 32.48 1.63 6 2 26 1.24 0.26 8 2 26 0.29 0.14 10 2 26 26.58 1.61 12 2 26 3.27 0.41 -13 3 26 60.14 2.03 -11 3 26 14.78 0.97 -9 3 26 74.46 2.44 -7 3 26 131.99 3.54 -5 3 26 9.18 0.73 -3 3 26 99.02 2.93 -1 3 26 210.50 5.25 1 3 26 146.82 3.91 3 3 26 7.14 0.47 5 3 26 46.32 2.09 7 3 26 62.76 1.34 9 3 26 41.20 2.21 -10 4 26 2.36 0.37 -8 4 26 3.58 0.45 -6 4 26 15.77 0.88 -4 4 26 23.71 1.23 -2 4 26 17.21 1.10 0 4 26 0.51 0.30 2 4 26 25.66 1.53 4 4 26 35.90 1.68 6 4 26 4.20 0.45 -1 5 26 5.52 0.52 -15 1 27 19.04 0.97 -13 1 27 11.52 1.04 -11 1 27 71.52 1.83 -9 1 27 102.65 2.67 -7 1 27 4.34 0.36 -5 1 27 26.82 1.07 -3 1 27 166.31 3.44 -1 1 27 38.06 1.31 1 1 27 2.15 0.26 3 1 27 53.04 1.48 5 1 27 182.01 4.96 7 1 27 27.20 1.38 9 1 27 2.37 0.24 11 1 27 76.92 2.37 -14 2 27 103.21 2.00 -12 2 27 69.43 2.57 -10 2 27 0.65 0.18 -8 2 27 73.42 3.41 -6 2 27 151.64 3.01 -4 2 27 98.85 3.03 -2 2 27 27.85 1.59 0 2 27 172.44 4.76 2 2 27 174.51 4.50 4 2 27 16.29 1.14 6 2 27 59.05 2.22 8 2 27 65.42 2.20 10 2 27 66.45 2.13 -13 3 27 0.54 0.19 -11 3 27 6.32 0.62 -9 3 27 0.05 0.22 -7 3 27 2.01 0.33 -5 3 27 2.66 0.33 -3 3 27 0.72 0.26 -1 3 27 2.69 0.37 1 3 27 0.05 0.21 3 3 27 3.19 0.38 5 3 27 7.03 0.44 7 3 27 0.30 0.09 9 3 27 1.10 0.21 -6 4 27 36.00 1.33 -4 4 27 15.95 0.93 -2 4 27 0.79 0.29 0 4 27 50.69 1.99 2 4 27 36.91 1.79 4 4 27 4.65 0.49 -16 0 28 105.80 2.75 -14 0 28 70.16 2.29 -12 0 28 4.53 0.57 -10 0 28 58.70 2.29 -8 0 28 175.17 5.01 -6 0 28 68.78 2.38 -4 0 28 13.27 0.91 -2 0 28 198.94 5.37 0 0 28 90.28 2.92 2 0 28 2.15 0.47 4 0 28 50.62 2.09 6 0 28 116.13 3.35 8 0 28 52.51 1.98 10 0 28 4.00 0.45 -15 1 28 1.94 0.20 -13 1 28 28.26 0.94 -11 1 28 13.08 0.65 -9 1 28 0.14 0.14 -7 1 28 39.35 1.11 -5 1 28 78.52 1.84 -3 1 28 57.75 1.62 -1 1 28 11.02 0.58 1 1 28 9.03 0.55 3 1 28 67.34 2.39 5 1 28 20.77 0.82 7 1 28 7.34 0.47 9 1 28 33.99 1.44 11 1 28 62.36 1.83 -14 2 28 14.63 0.55 -12 2 28 0.29 0.19 -10 2 28 6.53 0.45 -8 2 28 38.44 2.49 -6 2 28 4.67 0.34 -4 2 28 0.81 0.25 -2 2 28 27.72 1.43 0 2 28 52.36 2.05 2 2 28 11.69 0.89 4 2 28 3.50 0.49 6 2 28 12.98 0.89 8 2 28 35.75 1.43 10 2 28 1.48 0.23 -11 3 28 55.47 1.88 -9 3 28 19.98 1.09 -7 3 28 36.27 1.14 -5 3 28 49.10 1.85 -3 3 28 26.76 1.31 -1 3 28 0.79 0.22 1 3 28 62.20 2.12 3 3 28 105.53 2.96 5 3 28 40.26 1.34 7 3 28 0.56 0.21 -4 4 28 0.24 0.15 -2 4 28 25.03 1.19 0 4 28 41.57 1.63 2 4 28 2.23 0.37 -13 1 29 45.46 1.96 -11 1 29 0.60 0.17 -9 1 29 56.07 1.64 -7 1 29 81.60 4.45 -5 1 29 58.41 2.28 -3 1 29 2.46 0.32 -1 1 29 53.85 1.45 1 1 29 111.86 2.38 3 1 29 35.12 1.07 5 1 29 30.14 0.93 7 1 29 48.36 1.46 9 1 29 83.03 2.34 -12 2 29 65.45 1.98 -10 2 29 53.38 3.14 -8 2 29 14.57 0.63 -6 2 29 22.61 0.68 -4 2 29 162.27 3.11 -2 2 29 35.73 1.62 0 2 29 1.22 0.28 2 2 29 55.83 2.12 4 2 29 136.75 3.57 6 2 29 19.10 1.08 8 2 29 1.73 0.29 -9 3 29 0.67 0.21 -7 3 29 1.03 0.25 -5 3 29 1.08 0.24 -3 3 29 0.14 0.11 -1 3 29 0.03 0.11 1 3 29 0.04 0.15 3 3 29 0.06 0.19 5 3 29 1.43 0.16 -2 4 29 52.35 1.69 0 4 29 9.35 0.62 -12 0 30 55.01 1.97 -10 0 30 18.38 1.04 -8 0 30 50.37 1.95 -6 0 30 94.62 3.23 -4 0 30 70.10 2.38 -2 0 30 0.26 0.16 0 0 30 17.46 1.20 2 0 30 97.99 2.93 4 0 30 37.04 1.63 6 0 30 1.83 0.34 8 0 30 21.66 1.00 -13 1 30 0.01 0.10 -11 1 30 0.26 0.24 -9 1 30 4.46 0.40 -7 1 30 2.83 0.46 -5 1 30 0.85 0.22 -3 1 30 27.17 0.93 -1 1 30 18.14 0.80 1 1 30 6.15 0.41 3 1 30 2.39 0.27 5 1 30 7.06 0.44 7 1 30 6.18 0.54 -12 2 30 14.83 0.79 -10 2 30 6.94 0.56 -8 2 30 7.99 0.45 -6 2 30 13.45 0.63 -4 2 30 30.72 1.37 -2 2 30 1.38 0.28 0 2 30 14.27 0.93 2 2 30 17.19 0.98 4 2 30 13.56 0.85 6 2 30 0.87 0.22 -5 3 30 2.70 0.29 -3 3 30 40.92 1.50 -1 3 30 59.26 4.24 1 3 30 11.25 1.04 3 3 30 17.20 0.96 -11 1 31 47.52 2.83 -9 1 31 13.12 0.63 -7 1 31 6.83 0.48 -5 1 31 86.13 2.47 -3 1 31 70.35 2.42 -1 1 31 5.01 0.36 1 1 31 22.61 0.78 3 1 31 60.75 1.43 5 1 31 34.79 1.36 7 1 31 1.15 0.22 -8 2 31 71.97 2.22 -6 2 31 47.45 2.67 -4 2 31 0.35 0.13 -2 2 31 19.85 0.89 0 2 31 64.03 2.09 2 2 31 31.84 1.34 4 2 31 2.02 0.32 -1 3 31 0.36 0.14 1 3 31 1.44 0.24 -10 0 32 60.96 2.00 -8 0 32 15.08 0.94 -6 0 32 4.62 0.50 -4 0 32 42.16 1.78 -2 0 32 46.57 1.76 0 0 32 6.77 0.65 2 0 32 12.83 0.83 4 0 32 61.97 1.91 -9 1 32 0.04 0.07 -7 1 32 11.33 0.55 -5 1 32 10.21 0.56 -3 1 32 0.68 0.12 -1 1 32 7.71 0.63 1 1 32 23.83 0.77 3 1 32 9.58 0.67 5 1 32 0.54 0.16 -4 2 32 7.14 0.58 -2 2 32 34.67 0.93 0 2 32 41.51 1.49 2 2 32 0.42 0.13 -7 1 33 59.40 1.93 -5 1 33 0.76 0.13 -3 1 33 59.96 2.90 -1 1 33 61.99 1.43 1 1 33 23.32 1.02 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 19223 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.18249(2) 0.66299(2) 0.10434(2) 0.02333(3) Uani 1 1 d . . . . . Cl1 Cl 0.16972(6) 1.00719(19) 0.09435(4) 0.1296(4) Uani 1 1 d . . . . . O1 O 0.17423(6) 0.64995(16) 0.18567(4) 0.0359(3) Uani 1 1 d . . . . . O2 O 0.18558(6) 0.34782(17) 0.15111(4) 0.0388(3) Uani 1 1 d . . . . . C10 C 0.15848(8) 0.1454(2) 0.23769(6) 0.0318(4) Uani 1 1 d . . . . . H10A H 0.1519 0.0680 0.2095 0.038 Uiso 1 1 calc R U . . . C6 C 0.16409(7) 0.1653(2) 0.32426(5) 0.0286(4) Uani 1 1 d . . . . . C9 C 0.17494(7) 0.3524(2) 0.23578(5) 0.0290(4) Uani 1 1 d . . . . . C11 C 0.15191(7) 0.0547(2) 0.28174(5) 0.0316(4) Uani 1 1 d . . . . . H11A H 0.1391 -0.0829 0.2829 0.038 Uiso 1 1 calc R U . . . C18 C 0.17859(7) 0.4560(2) 0.18800(5) 0.0298(4) Uani 1 1 d . . . . . C5 C 0.15739(7) 0.0633(2) 0.37088(5) 0.0262(4) Uani 1 1 d . . . . . C7 C 0.18261(8) 0.3715(2) 0.32233(5) 0.0313(4) Uani 1 1 d . . . . . H7A H 0.1919 0.4464 0.3507 0.038 Uiso 1 1 calc R U . . . C8 C 0.18724(7) 0.4653(2) 0.27828(5) 0.0314(4) Uani 1 1 d . . . . . H8A H 0.1986 0.6042 0.2770 0.038 Uiso 1 1 calc R U . . . C3 C 0.09839(7) -0.1622(2) 0.42040(6) 0.0300(4) Uani 1 1 d . . . . . C4 C 0.10274(7) -0.0598(3) 0.37712(5) 0.0333(4) Uani 1 1 d . . . . . H4A H 0.0692 -0.0730 0.3521 0.040 Uiso 1 1 calc R U . . . N1 N 0.20677(5) 0.08494(18) 0.40640(4) 0.0230(3) Uani 1 1 d . . . . . C12 C 0.04556(7) -0.3138(2) 0.42593(5) 0.0301(4) Uani 1 1 d . . . . . C15 C 0.01111(9) -0.6502(3) 0.44702(7) 0.0393(5) Uani 1 1 d . . . . . H15A H 0.0204 -0.7827 0.4588 0.047 Uiso 1 1 calc R U . . . C1 C 0.20157(6) -0.0069(2) 0.44889(5) 0.0248(3) Uani 1 1 d . . . . . C16 C 0.06063(7) -0.5095(3) 0.44449(6) 0.0364(4) Uani 1 1 d . . . . . H16A H 0.1037 -0.5445 0.4550 0.044 Uiso 1 1 calc R U . . . C2 C 0.14820(7) -0.1276(2) 0.45771(5) 0.0285(4) Uani 1 1 d . . . . . H2A H 0.1456 -0.1847 0.4881 0.034 Uiso 1 1 calc R U . . . C13 C -0.02016(7) -0.2697(3) 0.41140(5) 0.0310(4) Uani 1 1 d . . . . . H13A H -0.0308 -0.1394 0.3988 0.037 Uiso 1 1 calc R U . . . O3 O 0.25256(5) -0.02666(19) 0.52919(4) 0.0363(3) Uani 1 1 d . . . . . N2 N -0.06817(6) -0.4044(2) 0.41465(5) 0.0320(3) Uani 1 1 d . . . . . C17 C 0.26040(7) 0.0127(2) 0.48687(5) 0.0250(3) Uani 1 1 d . . . . . C14 C -0.05223(8) -0.5942(3) 0.43208(6) 0.0364(4) Uani 1 1 d . . . . . H14A H -0.0855 -0.6907 0.4340 0.044 Uiso 1 1 calc R U . . . O4 O 0.31384(5) 0.06098(19) 0.47233(4) 0.0335(3) Uani 1 1 d . . . . . O5 O 0.0000 0.4017(7) 0.2500 0.205(3) Uani 1 2 d DS T P . . H2 H -0.007(2) 0.3652(11) 0.2202(2) 0.18(2) Uiso 1 1 d D . . . . H3 H 0.0000 0.5346(8) 0.2500 0.26(4) Uiso 1 2 d DS . P . . 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 Cd1 0.02087(5) 0.02831(5) 0.02113(5) 0.00121(4) 0.00365(4) 0.00538(4) Cl1 0.1394(8) 0.1112(7) 0.1417(8) 0.0056(6) 0.0310(6) 0.0111(6) O1 0.0510(6) 0.0304(5) 0.0268(5) 0.0049(4) 0.0067(5) -0.0001(5) O2 0.0544(7) 0.0342(6) 0.0288(5) 0.0028(4) 0.0096(5) 0.0017(5) C10 0.0331(7) 0.0332(7) 0.0290(7) 0.0006(6) 0.0029(6) -0.0019(6) C6 0.0198(6) 0.0358(8) 0.0295(7) 0.0066(6) -0.0005(6) -0.0034(5) C9 0.0244(6) 0.0351(7) 0.0276(7) 0.0046(6) 0.0031(6) 0.0005(6) C11 0.0342(7) 0.0309(7) 0.0294(7) 0.0046(6) 0.0016(6) -0.0032(6) C18 0.0265(6) 0.0351(7) 0.0279(6) 0.0047(6) 0.0037(5) 0.0004(6) C5 0.0198(6) 0.0324(7) 0.0260(6) 0.0039(6) 0.0004(5) -0.0014(6) C7 0.0320(7) 0.0349(7) 0.0266(7) 0.0034(6) 0.0013(6) -0.0027(6) C8 0.0329(7) 0.0304(7) 0.0311(7) 0.0038(6) 0.0044(6) -0.0031(6) C3 0.0192(6) 0.0374(8) 0.0334(7) 0.0050(6) 0.0027(6) -0.0033(6) C4 0.0237(6) 0.0460(8) 0.0289(7) 0.0083(7) -0.0033(6) -0.0047(6) N1 0.0211(5) 0.0256(5) 0.0230(5) 0.0003(5) 0.0052(4) -0.0011(5) C12 0.0226(6) 0.0401(8) 0.0277(7) 0.0048(6) 0.0027(5) -0.0057(6) C15 0.0353(8) 0.0341(8) 0.0484(9) 0.0074(7) 0.0039(7) -0.0039(6) C1 0.0222(6) 0.0264(6) 0.0261(6) 0.0015(6) 0.0041(5) -0.0007(5) C16 0.0249(6) 0.0426(8) 0.0410(8) 0.0050(7) -0.0005(6) -0.0007(7) C2 0.0240(6) 0.0355(7) 0.0262(6) 0.0070(6) 0.0038(5) -0.0007(6) C13 0.0224(6) 0.0354(7) 0.0350(7) 0.0067(7) 0.0023(6) -0.0030(6) O3 0.0366(5) 0.0499(6) 0.0223(4) 0.0015(5) 0.0030(4) -0.0029(5) N2 0.0188(5) 0.0419(7) 0.0350(6) 0.0012(6) 0.0016(5) -0.0061(5) C17 0.0245(6) 0.0283(7) 0.0223(6) -0.0002(5) 0.0031(5) -0.0006(6) C14 0.0307(7) 0.0397(8) 0.0392(8) 0.0008(7) 0.0057(6) -0.0108(7) O4 0.0235(4) 0.0503(6) 0.0259(4) 0.0082(5) -0.0016(4) -0.0066(5) O5 0.0284(13) 0.275(6) 0.307(6) 0.000 0.000(2) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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 O4 Cd1 Cl1 100.80(4) 4 . ? O4 Cd1 O1 160.68(4) 4 . ? Cl1 Cd1 O1 97.99(4) . . ? O4 Cd1 N1 71.98(4) 4 4 ? Cl1 Cd1 N1 107.13(4) . 4 ? O1 Cd1 N1 106.65(4) . 4 ? O4 Cd1 N2 82.21(4) 4 2_565 ? Cl1 Cd1 N2 93.10(5) . 2_565 ? O1 Cd1 N2 92.34(4) . 2_565 ? N1 Cd1 N2 149.56(4) 4 2_565 ? O4 Cd1 O2 105.30(4) 4 . ? Cl1 Cd1 O2 153.55(4) . . ? O1 Cd1 O2 55.68(4) . . ? N1 Cd1 O2 85.23(4) 4 . ? N2 Cd1 O2 86.32(5) 2_565 . ? O4 Cd1 C18 133.15(4) 4 . ? Cl1 Cd1 C18 125.68(4) . . ? O1 Cd1 C18 27.74(4) . . ? N1 Cd1 C18 96.78(4) 4 . ? N2 Cd1 C18 89.11(4) 2_565 . ? O2 Cd1 C18 27.94(4) . . ? C18 O1 Cd1 94.33(9) . . ? C18 O2 Cd1 88.45(9) . . ? C11 C10 C9 119.51(14) . . ? C11 C6 C7 119.26(14) . . ? C11 C6 C5 119.81(13) . . ? C7 C6 C5 120.92(13) . . ? C10 C9 C8 119.90(14) . . ? C10 C9 C18 120.10(14) . . ? C8 C9 C18 119.99(13) . . ? C10 C11 C6 121.07(15) . . ? O1 C18 O2 121.54(14) . . ? O1 C18 C9 118.77(13) . . ? O2 C18 C9 119.69(14) . . ? O1 C18 Cd1 57.93(8) . . ? O2 C18 Cd1 63.61(8) . . ? C9 C18 Cd1 176.60(11) . . ? N1 C5 C4 121.18(13) . . ? N1 C5 C6 117.93(12) . . ? C4 C5 C6 120.82(12) . . ? C8 C7 C6 120.00(14) . . ? C7 C8 C9 120.19(14) . . ? C4 C3 C2 117.55(14) . . ? C4 C3 C12 121.36(13) . . ? C2 C3 C12 120.96(14) . . ? C3 C4 C5 120.27(13) . . ? C1 N1 C5 118.73(12) . . ? C1 N1 Cd1 111.76(8) . 4_545 ? C5 N1 Cd1 125.77(9) . 4_545 ? C16 C12 C13 117.68(14) . . ? C16 C12 C3 120.33(13) . . ? C13 C12 C3 121.95(14) . . ? C16 C15 C14 119.48(16) . . ? N1 C1 C2 122.91(12) . . ? N1 C1 C17 116.55(12) . . ? C2 C1 C17 120.37(12) . . ? C15 C16 C12 119.12(14) . . ? C1 C2 C3 119.16(14) . . ? N2 C13 C12 123.22(15) . . ? C13 N2 C14 118.00(13) . . ? C13 N2 Cd1 125.73(11) . 2_545 ? C14 N2 Cd1 116.21(10) . 2_545 ? O3 C17 O4 124.67(12) . . ? O3 C17 C1 118.31(12) . . ? O4 C17 C1 116.97(12) . . ? N2 C14 C15 122.48(15) . . ? C17 O4 Cd1 120.03(8) . 4_545 ? 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 Cd1 O4 2.2455(10) 4 ? Cd1 Cl1 2.2560(12) . ? Cd1 O1 2.2924(11) . ? Cd1 N1 2.3753(11) 4 ? Cd1 N2 2.3892(12) 2_565 ? Cd1 O2 2.4173(11) . ? Cd1 C18 2.6975(15) . ? O1 C18 1.2591(19) . ? O2 C18 1.2644(19) . ? C10 C11 1.380(2) . ? C10 C9 1.383(2) . ? C6 C11 1.385(2) . ? C6 C7 1.390(2) . ? C6 C5 1.477(2) . ? C9 C8 1.392(2) . ? C9 C18 1.500(2) . ? C5 N1 1.3482(17) . ? C5 C4 1.400(2) . ? C7 C8 1.382(2) . ? C3 C4 1.387(2) . ? C3 C2 1.398(2) . ? C3 C12 1.481(2) . ? N1 C1 1.3393(18) . ? N1 Cd1 2.3753(11) 4_545 ? C12 C16 1.391(2) . ? C12 C13 1.396(2) . ? C15 C16 1.371(2) . ? C15 C14 1.371(2) . ? C1 C2 1.387(2) . ? C1 C17 1.5256(18) . ? C13 N2 1.325(2) . ? O3 C17 1.2336(17) . ? N2 C14 1.348(2) . ? N2 Cd1 2.3892(12) 2_545 ? C17 O4 1.2468(17) . ? O4 Cd1 2.2457(10) 4_545 ?