#------------------------------------------------------------------------------ #$Date: 2019-05-16 07:29:43 +0300 (Thu, 16 May 2019) $ #$Revision: 215191 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021622.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2021622 loop_ _publ_author_name 'Li, Xiao-Fei' 'Cheng, Di' 'Meng, Xiang-Ru' 'Yang, Huai-Xia' _publ_section_title ; Effects of two benzenedicarboxylic acids on the construction of Cd^II^ coordination polymers incorporating a flexible N-donor ligand ; _journal_coeditor_code LG3237 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619005758 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '[Cd (C8 H5 O4) Cl (C11 H10 N4)], H2 O' _chemical_formula_moiety 'C19 H15 Cd Cl N4 O4, (H2 O)' _chemical_formula_sum 'C19 H17 Cd Cl N4 O5' _chemical_formula_weight 529.21 _chemical_name_systematic 'catena-Poly[[[di-\m-chlorido-bis[(2-carboxybenzoato-\k^2^O^1^,O^1'^)cadmium(II)]]-bis{\m-2-[(1H-imidazol-1-yl)methyl]-1H-benzimidazole-\k^2^N:N'}] dihydrate]' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 64.87(3) _cell_angle_beta 73.10(3) _cell_angle_gamma 80.71(3) _cell_formula_units_Z 2 _cell_length_a 8.5888(17) _cell_length_b 11.372(2) _cell_length_c 11.660(2) _cell_measurement_reflns_used 3326 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.8644 _cell_measurement_theta_min 1.9800 _cell_volume 985.6(4) _computing_cell_refinement ; CrystalClear (Rigaku/MSC, 2004) ; _computing_data_collection ; CrystalClear (Rigaku/MSC, 2004) ; _computing_data_reduction ; CrystalClear (Rigaku/MSC, 2004) ; _computing_molecular_graphics ; DIAMOND (Brandenburg & Putz, 2005) ; _computing_publication_material ; publCIF (Westrip, 2010) ; _computing_structure_refinement ; SHELXL2014 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 28.5714 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device_type 'Rigaku Saturn' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0264 _diffrn_reflns_av_unetI/netI 0.0431 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 9602 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.866 _diffrn_reflns_theta_min 1.980 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 1.284 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.9248 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrystalClear; Rigaku/MSC, 2004) ; _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.783 _exptl_crystal_description Prism _exptl_crystal_F_000 528 _exptl_crystal_size_max 0.190 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.160 _refine_diff_density_max 0.570 _refine_diff_density_min -0.397 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.060 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 262 _refine_ls_number_reflns 4646 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0446 _refine_ls_R_factor_gt 0.0378 _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^)+(0.0257P)^2^+0.7865P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0712 _refine_ls_wR_factor_ref 0.0746 _reflns_number_gt 4153 _reflns_number_total 4646 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lg3237sup1.cif _cod_data_source_block I _cod_database_code 2021622 _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 0.792 _shelx_estimated_absorpt_t_max 0.821 _shelx_hkl_file ; 0 0 -2 378.00 5.35 0 0 2 380.78 5.34 0 0 -2 388.81 5.65 0 0 2 386.02 5.03 0 0 -3 634.54 8.84 0 0 3 626.33 9.20 0 0 -3 626.25 8.01 0 0 3 630.06 8.36 0 0 -4 35.69 2.40 0 0 4 38.46 1.81 0 0 -4 37.69 2.86 0 0 4 37.38 1.87 0 0 -5 234.59 10.46 0 0 -5 262.60 8.71 0 0 5 249.10 6.63 0 0 -6 980.74 17.82 0 0 -6 980.50 16.61 0 0 -7 401.53 12.54 0 0 -7 418.09 9.73 0 0 -8 177.00 10.63 0 0 -8 185.79 12.03 0 0 -9 69.11 6.02 0 0 -9 86.41 5.56 0 0 -10 56.85 6.86 0 0 -10 62.01 4.96 0 0 -11 2.77 2.96 0 0 -11 4.80 1.87 0 0 -12 1.27 2.24 0 0 -13 0.75 2.52 0 1 -13 3.01 2.22 0 1 -12 32.45 8.76 0 1 -11 62.19 12.18 0 1 -10 59.20 11.33 0 1 -10 59.46 7.82 0 1 -9 4.53 2.17 0 1 -9 5.93 1.63 0 1 -8 31.53 7.59 0 1 -8 41.36 4.77 0 1 -7 30.53 3.81 0 1 -7 28.21 3.58 0 1 -6 113.52 6.92 0 1 -6 95.00 6.41 0 -1 6 87.01 5.65 0 1 -5 2.39 2.23 0 1 -5 1.23 1.06 0 -1 5 1.63 1.44 0 1 -4 50.75 5.95 0 1 -4 51.57 2.71 0 -1 4 52.82 4.64 0 1 -3 109.99 6.47 0 1 -3 115.06 2.40 0 -1 3 114.97 2.53 0 1 -2 147.70 3.64 0 -1 2 154.29 3.32 0 1 -2 150.85 2.63 0 -1 2 154.19 2.80 0 1 -1 63.16 1.76 0 -1 1 66.80 2.16 0 1 -1 67.83 1.04 0 1 0 699.43 7.56 0 -1 0 693.54 7.47 0 1 0 699.90 7.26 0 -1 0 676.29 7.39 0 1 0 685.10 7.41 0 1 1 361.45 4.05 0 -1 -1 357.22 4.42 0 1 1 359.10 4.50 0 1 2 2738.62 28.66 0 -1 -3 515.46 7.49 0 1 3 513.36 7.23 0 -1 -3 523.29 7.48 0 1 3 514.58 7.10 0 -1 -4 470.05 7.32 0 1 4 434.32 8.29 0 -1 -4 456.91 7.82 0 1 4 453.70 6.85 0 -1 -5 806.04 14.35 0 -1 -5 803.67 15.08 0 1 5 819.33 14.73 0 -1 -6 781.63 15.47 0 -1 -6 828.01 15.67 0 -1 -7 464.25 11.32 0 -1 -7 467.33 10.80 0 -1 -8 363.55 13.40 0 -1 -8 356.35 13.19 0 -1 -9 280.98 12.80 0 -1 -9 303.96 13.76 0 -1 -10 80.34 9.20 0 -1 -10 76.99 5.89 0 -1 -11 42.58 12.65 0 -1 -11 41.56 4.44 0 -1 -12 56.28 7.49 0 -1 -12 53.95 8.02 0 -1 -13 18.01 7.22 0 2 -12 63.06 5.66 0 2 -11 86.89 6.38 0 2 -10 98.31 10.48 0 2 -9 77.22 6.04 0 2 -9 73.60 4.43 0 2 -8 46.88 9.42 0 2 -8 39.23 5.67 0 2 -7 191.22 9.67 0 -2 7 193.71 8.56 0 2 -6 106.82 7.01 0 2 -6 104.92 5.39 0 -2 6 95.54 3.92 0 2 -5 798.86 15.40 0 2 -5 786.81 12.57 0 -2 5 782.69 12.42 0 2 -4 542.60 11.31 0 2 -4 559.76 9.75 0 -2 4 563.51 10.20 0 2 -3 699.19 12.55 0 2 -3 689.01 10.60 0 -2 3 722.08 11.10 0 2 -2 11.92 1.95 0 -2 2 7.98 3.01 0 2 -2 8.26 0.86 0 -2 2 8.43 1.15 0 2 -1 17.63 1.62 0 -2 1 13.43 1.35 0 2 0 45.41 1.37 0 -2 0 51.38 1.58 0 -2 0 48.90 1.07 0 2 0 49.20 1.45 0 -2 0 47.53 2.26 0 2 0 44.63 1.45 0 -2 -1 421.26 4.85 0 2 1 411.46 4.75 0 -2 -1 400.31 5.35 0 2 1 402.04 5.23 0 -2 -1 407.43 5.39 0 2 1 415.59 5.37 0 -2 -2 60.85 1.61 0 2 2 59.49 1.48 0 -2 -2 58.77 3.32 0 2 2 55.37 1.87 0 -2 -3 58.31 2.04 0 2 3 65.01 2.03 0 -2 -3 62.13 2.29 0 2 3 58.31 3.13 0 -2 -4 4.47 2.18 0 2 4 0.59 1.29 0 -2 -4 4.93 1.91 0 2 4 3.44 0.97 0 -2 -5 86.87 3.55 0 2 5 90.58 2.92 0 -2 -5 93.76 3.51 0 -2 -6 49.13 3.17 0 -2 -6 46.66 3.24 0 -2 -7 148.54 6.49 0 -2 -7 153.38 7.70 0 -2 -8 66.87 5.56 0 -2 -8 76.51 5.04 0 -2 -9 201.30 9.69 0 -2 -9 204.70 14.47 0 -2 -10 1.73 2.48 0 -2 -10 1.32 1.89 0 -2 -11 44.61 4.68 0 -2 -11 73.25 10.83 0 -2 -12 21.01 8.34 0 -2 -12 14.74 7.27 0 -2 -13 53.45 5.52 0 -2 -13 43.16 5.01 0 -2 -14 47.22 5.38 0 3 -11 33.23 4.19 0 3 -10 49.74 13.99 0 3 -9 113.00 11.05 0 3 -8 75.77 13.01 0 3 -8 77.16 5.39 0 3 -7 47.51 4.34 0 3 -7 39.23 4.07 0 -3 7 33.91 4.93 0 3 -6 136.28 7.92 0 3 -6 117.60 6.03 0 -3 6 109.33 5.70 0 3 -5 996.49 19.77 0 3 -5 985.69 16.73 0 -3 5 966.64 16.18 0 3 -4 835.28 17.47 0 3 -4 864.96 12.68 0 -3 4 865.66 12.69 0 3 -3 1298.30 22.85 0 3 -3 1333.20 20.93 0 -3 3 1346.72 21.10 0 3 -2 755.37 13.08 0 -3 2 735.75 13.50 0 3 -1 615.05 8.49 0 -3 1 604.66 8.16 0 3 -1 604.48 6.40 0 3 -1 605.36 6.38 0 -3 1 595.90 8.22 0 3 0 11.02 1.04 0 -3 0 7.08 3.04 0 -3 0 9.71 0.85 0 3 0 10.14 1.52 0 -3 0 7.44 2.77 0 3 0 11.22 1.70 0 3 1 2262.25 23.53 0 3 1 2170.21 23.03 0 -3 -1 2245.64 24.47 0 3 1 2162.61 23.45 0 -3 -2 3014.28 32.11 0 3 2 3130.22 33.36 0 3 2 3151.38 33.41 0 -3 -3 661.48 7.99 0 3 3 650.51 7.87 0 -3 -3 660.43 9.60 0 3 3 656.45 9.19 0 -3 -4 962.80 15.15 0 3 4 964.89 15.07 0 -3 -4 958.84 16.37 0 3 4 990.90 16.44 0 -3 -5 660.00 11.44 0 3 5 653.08 11.26 0 -3 -5 640.04 11.92 0 -3 -6 50.61 2.92 0 -3 -6 48.34 3.00 0 -3 -7 6.44 3.63 0 -3 -7 9.47 4.07 0 -3 -8 3.35 1.63 0 -3 -8 3.78 2.36 0 -3 -9 2.46 1.27 0 -3 -9 -0.35 1.73 0 -3 -10 88.30 6.00 0 -3 -10 106.94 12.17 0 -3 -11 4.96 2.68 0 -3 -11 1.32 1.90 0 -3 -12 29.29 3.68 0 -3 -12 38.30 7.09 0 -3 -13 17.27 3.35 0 -3 -13 9.09 3.96 0 -3 -14 8.18 2.30 0 -3 -14 4.50 2.56 0 4 -11 3.65 3.97 0 4 -10 6.27 2.85 0 4 -9 3.25 2.54 0 4 -8 0.05 0.97 0 4 -7 14.55 4.56 0 4 -6 43.82 9.19 0 4 -6 37.87 1.90 0 -4 6 32.74 1.92 0 4 -5 88.11 10.35 0 4 -5 72.29 3.51 0 -4 5 73.42 3.56 0 4 -4 500.37 13.03 0 4 -3 676.31 13.52 0 4 -2 394.40 11.51 0 -4 2 374.87 9.55 0 4 -1 11.64 2.62 0 -4 1 8.69 3.14 0 4 -1 9.79 0.76 0 4 -1 12.50 0.61 0 -4 1 11.40 1.96 0 4 0 130.77 4.16 0 -4 0 123.39 2.84 0 -4 0 121.35 2.61 0 4 0 130.92 2.33 0 -4 0 121.01 3.20 0 4 0 120.95 2.98 0 4 1 456.42 5.94 0 4 1 460.96 6.09 0 -4 -1 451.98 6.34 0 4 1 458.85 6.26 0 -4 -1 459.91 7.11 0 4 1 462.59 6.90 0 4 2 2390.18 24.88 0 -4 -2 2306.45 25.39 0 4 2 2350.00 25.74 0 -4 -2 2383.16 26.80 0 4 2 2307.11 25.40 0 -4 -3 3590.01 77.31 0 4 3 3515.74 52.06 0 4 3 3467.27 51.27 0 -4 -4 2672.91 39.17 0 4 4 2784.75 40.73 0 -4 -4 2756.79 42.09 0 -4 -5 333.69 8.42 0 4 5 344.92 8.46 0 -4 -5 347.46 9.62 0 -4 -6 267.89 7.74 0 4 6 276.68 7.73 0 -4 -6 275.09 8.64 0 -4 -7 256.98 8.96 0 -4 -7 254.88 11.06 0 -4 -8 88.04 5.39 0 -4 -8 100.44 8.71 0 -4 -9 167.68 8.17 0 -4 -9 152.24 9.99 0 -4 -10 376.01 14.25 0 -4 -10 313.84 20.69 0 -4 -11 149.65 7.20 0 -4 -11 144.85 14.54 0 -4 -12 72.25 4.65 0 -4 -12 94.34 13.58 0 -4 -13 9.77 2.86 0 -4 -13 4.62 1.67 0 -4 -14 -0.18 1.55 0 5 -10 4.56 4.48 0 5 -9 49.86 7.49 0 5 -8 129.84 21.65 0 5 -7 123.58 7.94 0 5 -6 9.59 3.96 0 5 -5 2.09 2.67 0 5 -4 4.03 4.04 0 5 -3 -0.22 1.85 0 -5 3 2.99 2.10 0 5 -2 107.91 8.42 0 -5 2 99.11 5.49 0 5 -1 12.81 4.25 0 5 -1 14.04 1.47 0 5 -1 10.98 1.09 0 -5 1 16.63 1.85 0 5 0 43.44 2.31 0 -5 0 45.91 2.15 0 5 0 48.20 1.77 0 -5 0 45.10 2.62 0 5 0 48.69 2.31 0 5 1 55.66 1.87 0 5 1 51.85 1.94 0 -5 -1 50.44 1.94 0 5 1 52.36 1.86 0 -5 -1 53.30 5.04 0 5 1 54.54 2.13 0 5 2 70.47 1.90 0 5 2 70.70 1.86 0 -5 -2 65.21 2.59 0 5 2 67.79 2.92 0 -5 -2 70.78 4.04 0 5 2 70.19 2.46 0 -5 -3 341.08 7.91 0 5 3 334.28 7.71 0 -5 -3 332.03 6.06 0 5 3 333.87 5.95 0 -5 -3 329.82 6.46 0 -5 -4 1491.04 24.03 0 5 4 1459.11 23.44 0 -5 -4 1441.66 25.04 0 -5 -5 101.74 3.19 0 5 5 105.65 3.48 0 -5 -5 99.98 4.19 0 -5 -6 166.46 5.33 0 5 6 158.64 4.90 0 -5 -6 169.01 6.68 0 -5 -7 23.25 2.26 0 5 7 19.39 1.99 0 -5 -7 18.89 6.44 0 -5 -8 288.17 8.73 0 -5 -8 280.34 8.15 0 -5 -9 255.11 10.34 0 -5 -9 219.99 15.26 0 -5 -10 274.04 10.78 0 -5 -10 283.64 21.67 0 -5 -11 44.50 3.55 0 -5 -11 46.58 5.24 0 -5 -12 87.95 6.26 0 -5 -12 97.11 16.87 0 -5 -13 85.73 5.12 0 -5 -13 83.53 7.63 0 -5 -14 32.22 3.71 0 -5 -14 34.44 7.98 0 6 -9 30.67 12.90 0 6 -8 109.61 10.81 0 6 -7 188.83 10.53 0 6 -6 93.56 10.20 0 6 -5 101.19 6.65 0 6 -4 116.45 6.54 0 -6 4 119.32 6.19 0 6 -3 174.51 8.87 0 -6 3 164.27 8.60 0 6 -2 578.43 12.36 0 -6 2 572.50 11.98 0 6 -1 529.54 12.81 0 6 -1 531.87 7.87 0 6 -1 542.29 8.01 0 -6 1 547.07 10.62 0 6 0 1246.74 19.57 0 -6 0 1259.52 18.29 0 6 0 1258.89 18.37 0 -6 0 1283.75 20.94 0 6 1 360.49 9.35 0 6 1 369.02 9.92 0 -6 -1 370.29 9.16 0 6 1 384.14 9.24 0 -6 -1 349.78 9.32 0 6 2 14.32 1.09 0 6 2 18.58 3.43 0 -6 -2 16.70 4.37 0 6 2 15.66 3.76 0 -6 -2 17.47 4.95 0 6 3 32.13 1.34 0 -6 -3 34.09 4.58 0 -6 -3 32.11 3.30 0 -6 -4 0.84 0.43 0 6 4 1.43 0.69 0 -6 -4 0.76 1.61 0 -6 -5 6.26 1.79 0 6 5 4.08 1.28 0 -6 -5 4.95 4.19 0 -6 -6 40.13 1.91 0 6 6 34.49 1.89 0 -6 -6 34.55 3.08 0 -6 -7 120.42 6.30 0 6 7 114.51 5.74 0 -6 -7 114.61 7.08 0 -6 -8 6.45 1.96 0 -6 -8 7.10 5.23 0 -6 -9 16.11 1.96 0 -6 -9 26.16 8.79 0 -6 -10 37.96 2.75 0 -6 -10 53.86 7.23 0 -6 -11 13.67 6.29 0 -6 -11 20.44 6.24 0 -6 -12 24.66 5.39 0 -6 -12 37.09 7.91 0 -6 -13 4.60 2.93 0 -6 -13 7.49 3.35 0 -6 -14 3.82 2.98 0 7 -9 11.09 3.13 0 -7 9 7.00 2.14 0 7 -8 86.41 9.50 0 -7 8 88.75 8.96 0 7 -7 91.11 6.90 0 -7 7 107.24 5.55 0 7 -6 56.79 6.81 0 -7 6 41.47 3.61 0 7 -5 120.94 9.23 0 -7 5 109.50 5.54 0 7 -4 20.92 5.56 0 -7 4 14.91 6.10 0 7 -3 155.47 10.05 0 -7 3 178.37 7.83 0 7 -2 496.42 17.37 0 -7 2 520.85 16.85 0 7 -1 383.68 9.45 0 7 -1 377.26 6.54 0 7 -1 379.98 6.53 0 -7 1 376.06 8.97 0 7 0 425.84 9.16 0 7 0 408.67 7.56 0 7 0 411.12 7.78 0 -7 0 439.70 9.76 0 7 1 373.90 8.48 0 7 1 362.70 8.09 0 -7 -1 386.66 7.74 0 7 1 363.88 7.36 0 -7 -1 375.63 8.67 0 7 2 650.54 10.51 0 7 2 672.58 11.14 0 -7 -2 683.89 11.67 0 7 2 636.01 10.87 0 -7 -2 660.49 12.96 0 7 3 525.89 8.82 0 7 3 507.81 8.84 0 -7 -3 518.57 10.08 0 -7 -3 522.07 10.57 0 -7 -4 852.02 14.23 0 7 4 840.61 14.09 0 -7 -4 824.48 16.12 0 -7 -5 915.06 15.41 0 7 5 936.03 15.62 0 -7 -5 934.77 18.05 0 -7 -6 397.00 8.25 0 7 6 400.71 7.73 0 -7 -6 404.04 10.22 0 -7 -7 118.01 5.48 0 7 7 110.34 5.32 0 -7 -7 120.19 10.39 0 -7 -8 198.61 8.27 0 -7 -8 213.65 9.91 0 -7 -9 75.43 3.88 0 -7 -9 72.60 8.96 0 -7 -10 74.43 5.31 0 -7 -10 61.35 6.16 0 -7 -11 2.75 1.60 0 -7 -11 1.67 1.97 0 -7 -12 16.03 2.54 0 -7 -12 6.23 2.68 0 -7 -13 0.21 1.13 0 -7 -13 1.25 2.57 0 -7 -14 15.19 2.47 0 -7 -14 20.26 7.95 0 8 -8 2.22 2.89 0 -8 8 2.04 1.35 0 8 -7 25.24 7.85 0 -8 7 16.13 9.87 0 -8 6 15.58 2.57 0 8 -5 1.29 1.08 0 -8 5 0.77 1.95 0 8 -4 2.24 1.79 0 -8 4 0.88 1.31 0 8 -3 32.21 3.84 0 -8 3 29.39 5.72 0 8 -2 106.53 6.44 0 -8 2 102.31 7.71 0 8 -1 221.70 9.97 0 -8 1 207.58 10.99 0 8 0 176.92 8.37 0 8 0 167.54 7.11 0 8 0 172.54 7.56 0 -8 0 171.69 9.62 0 8 1 137.19 6.97 0 -8 -1 137.07 6.23 0 8 1 133.06 5.98 0 -8 -1 144.44 7.57 0 8 2 18.47 2.76 0 8 2 19.00 2.70 0 -8 -2 16.77 4.57 0 -8 -2 19.66 4.67 0 8 3 9.48 2.66 0 8 3 12.88 1.69 0 -8 -3 14.09 4.86 0 -8 -3 21.50 3.84 0 8 4 260.74 5.36 0 8 4 247.71 4.11 0 -8 -4 258.05 7.32 0 -8 -5 609.32 10.76 0 8 5 578.60 10.31 0 -8 -5 574.19 12.74 0 -8 -6 539.14 15.81 0 8 6 493.41 14.31 0 -8 -6 527.47 17.18 0 -8 -7 600.71 19.81 0 8 7 578.57 19.20 0 -8 -7 609.83 23.40 0 -8 -8 199.74 8.10 0 -8 -8 176.92 8.17 0 -8 -9 146.08 8.62 0 -8 -9 171.13 11.25 0 -8 -10 88.16 3.46 0 -8 -10 92.22 13.47 0 -8 -11 38.48 2.66 0 -8 -11 53.08 12.61 0 -8 -12 60.65 3.59 0 -8 -12 58.91 6.21 0 -8 -13 42.99 12.15 0 -8 -14 79.64 19.23 0 9 -7 17.49 7.06 0 -9 7 17.98 2.53 0 9 -6 23.75 10.60 0 -9 6 36.85 9.82 0 9 -5 69.98 10.89 0 -9 5 69.29 5.13 0 9 -4 68.50 6.87 0 -9 4 71.06 7.65 0 9 -3 105.88 10.41 0 -9 3 132.33 8.26 0 9 -2 94.97 7.16 0 -9 2 92.73 4.92 0 9 -1 46.13 10.25 0 -9 1 42.57 2.91 0 9 0 24.34 4.16 0 9 0 19.87 2.00 0 -9 0 20.98 5.23 0 9 1 8.19 1.95 0 -9 -1 6.11 1.65 0 9 1 3.20 1.32 0 -9 -1 5.78 2.79 0 9 2 64.56 3.43 0 -9 -2 59.60 3.73 0 -9 -2 73.90 3.99 0 9 3 214.33 9.07 0 9 3 220.31 8.73 0 -9 -3 219.69 10.80 0 -9 -3 193.68 10.77 0 9 4 20.38 1.24 0 9 4 18.86 1.55 0 -9 -4 21.19 6.52 0 -9 -4 19.88 6.13 0 9 5 23.89 1.33 0 9 5 22.48 1.29 0 -9 -5 21.63 6.25 0 -9 -6 357.82 14.34 0 -9 -7 298.09 11.25 0 -9 -7 286.77 15.39 0 -9 -8 51.68 2.70 0 -9 -8 55.92 5.75 0 -9 -9 44.42 3.53 0 -9 -9 43.22 3.50 0 -9 -10 21.68 10.81 0 -9 -11 33.32 8.32 0 -9 -12 5.61 2.07 0 -9 -13 17.03 5.80 0 -9 -14 27.57 9.99 0 10 -5 76.04 8.64 0 -10 5 80.16 4.53 0 10 -4 139.32 18.30 0 -10 4 174.94 8.09 0 10 -3 136.92 7.02 0 -10 3 135.71 5.59 0 10 -2 37.41 11.22 0 -10 2 37.91 5.07 0 10 -1 95.56 12.16 0 -10 1 87.73 7.92 0 10 0 193.89 7.40 0 -10 0 180.04 10.62 0 10 1 186.16 8.21 0 10 1 195.67 7.46 0 -10 -1 184.52 13.42 0 10 2 258.88 9.42 0 -10 -2 252.13 9.21 0 -10 -2 217.04 10.94 0 10 3 124.23 6.14 0 -10 -3 117.29 7.69 0 -10 -3 118.28 7.24 0 10 4 124.88 6.44 0 -10 -4 132.36 7.18 0 -10 -4 122.57 10.10 0 10 5 271.48 9.05 0 -10 -5 258.77 14.19 0 -10 -6 103.83 6.79 0 -10 -7 137.10 9.81 0 -10 -8 3.91 2.54 0 -10 -9 3.93 2.00 0 -10 -10 14.55 5.95 0 -10 -11 23.82 4.76 0 -10 -12 1.44 3.87 0 -10 -13 12.06 6.20 0 11 -4 57.29 8.57 0 -11 4 48.85 13.68 0 11 -3 37.83 8.83 0 -11 3 34.27 9.35 0 11 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628.37 11.54 2 -6 0 634.73 16.98 -2 6 -1 82.61 2.76 2 -6 1 84.88 3.47 2 -6 1 81.56 2.85 -2 6 -1 85.20 2.07 2 -6 1 87.16 7.14 -2 6 -2 10.48 3.89 2 -6 2 6.94 1.24 -2 6 -2 6.42 1.06 2 -6 2 7.32 4.07 -2 6 -3 84.77 7.25 2 -6 3 104.96 6.21 -2 6 -4 199.41 9.16 2 -6 4 231.81 7.04 -2 6 -5 8.73 2.28 2 -6 5 9.38 2.83 -2 6 -6 9.48 3.21 2 -6 6 9.24 2.76 -2 6 -7 16.73 4.28 -2 6 -8 1.59 2.13 -2 6 -9 19.19 3.20 -2 6 -10 11.97 5.97 2 -5 -13 17.18 2.81 2 -5 -13 17.17 8.26 2 -5 -12 7.77 2.17 2 -5 -12 4.83 2.69 2 -5 -11 2.03 2.17 2 -5 -11 1.06 1.80 2 -5 -10 15.15 5.77 2 -5 -10 15.46 4.05 2 -5 -9 179.18 9.40 2 -5 -9 189.89 11.09 2 -5 -8 678.35 26.27 2 -5 -8 677.65 26.88 2 -5 -7 420.96 12.95 -2 5 7 399.32 12.58 2 -5 -7 432.20 18.22 2 -5 -6 293.66 7.04 -2 5 6 286.27 6.05 2 -5 -6 280.07 8.03 2 -5 -5 216.30 6.64 2 -5 -5 219.46 6.72 2 -5 -5 216.23 8.31 2 -5 -4 263.56 8.54 2 -5 -3 129.97 4.10 2 -5 -3 134.89 5.21 -2 5 1 737.71 12.12 2 -5 -1 751.43 12.38 2 -5 -1 737.00 13.66 -2 5 1 752.69 13.57 2 -5 -1 746.81 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5.53 2 -3 -5 176.29 6.34 2 -3 -4 53.92 3.41 -2 3 4 50.14 3.19 2 -3 -4 48.87 2.97 2 -3 -3 230.95 3.51 2 -3 -3 224.95 3.50 2 -3 -3 220.70 5.14 2 -3 -2 130.13 2.04 2 -3 -2 133.35 2.19 2 -3 -2 134.67 3.65 -2 3 2 122.22 5.00 2 -3 -2 128.56 3.51 -2 3 2 128.52 5.55 -2 3 1 1.78 0.77 2 -3 -1 4.14 1.55 -2 3 1 1.54 1.06 2 -3 -1 0.76 1.27 -2 3 1 0.60 1.11 -2 3 0 469.73 7.75 2 -3 0 470.22 7.89 2 -3 0 467.32 8.31 -2 3 0 460.41 11.41 2 -3 0 450.99 11.10 -2 3 0 466.25 8.63 -2 3 -1 81.29 2.80 2 -3 1 81.28 2.26 2 -3 1 78.81 2.14 -2 3 -1 79.87 2.16 2 -3 1 93.04 7.70 -2 3 -2 45.94 4.01 2 -3 2 55.75 3.35 -2 3 -3 2.03 1.79 2 -3 3 1.14 0.69 2 -3 3 1.41 0.57 -2 3 -4 45.42 3.93 2 -3 4 40.35 2.15 2 -3 4 38.96 2.19 -2 3 -5 305.38 8.53 2 -3 5 309.28 6.21 2 -3 5 310.33 6.11 -2 3 -6 175.37 9.55 2 -3 6 182.30 7.71 2 -3 6 178.69 8.26 -2 3 -7 228.94 7.21 2 -3 7 237.17 8.25 2 -3 7 248.53 9.28 -2 3 -8 20.92 3.43 2 -3 8 23.70 2.85 -2 3 -9 58.52 5.81 -2 3 -10 23.76 13.78 -2 3 -11 23.70 4.27 -2 3 -12 8.99 3.39 2 -2 -13 21.43 12.37 2 -2 -13 21.04 5.80 2 -2 -12 57.42 14.55 2 -2 -12 70.91 15.93 2 -2 -11 106.47 10.48 2 -2 -11 111.32 11.25 2 -2 -10 176.80 10.45 2 -2 -10 185.95 6.65 2 -2 -9 60.69 7.64 2 -2 -9 89.15 7.84 2 -2 -8 16.46 4.71 2 -2 -8 21.23 5.83 2 -2 -7 343.39 10.19 2 -2 -7 338.60 10.18 2 -2 -6 261.25 8.99 2 -2 -6 255.77 9.22 2 -2 -5 754.45 13.10 2 -2 -5 719.45 15.16 2 -2 -4 1715.56 28.22 -2 2 4 1642.42 27.09 2 -2 -4 1599.52 29.73 2 -2 -3 2446.64 36.10 2 -2 -3 2425.99 35.93 2 -2 -3 2368.56 36.43 -2 2 3 2393.39 36.07 2 -2 -2 511.29 6.39 2 -2 -2 510.08 6.53 2 -2 -2 523.26 8.15 -2 2 2 521.23 7.76 2 -2 -2 500.23 8.18 -2 2 2 514.54 7.55 -2 2 1 295.71 4.22 2 -2 -1 300.83 4.40 2 -2 -1 289.00 5.33 -2 2 1 283.69 6.04 2 -2 -1 296.99 5.11 -2 2 1 302.12 5.01 -2 2 0 620.81 7.54 2 -2 0 623.09 7.57 2 -2 0 631.97 8.62 -2 2 0 639.82 8.40 2 -2 0 629.99 9.29 -2 2 0 638.02 8.68 -2 2 -1 58.28 2.08 2 -2 1 59.49 1.94 2 -2 1 64.85 2.39 -2 2 -1 64.88 2.31 2 -2 1 71.07 6.84 -2 2 -2 953.29 15.56 2 -2 2 1003.03 16.16 2 -2 2 1004.51 15.51 -2 2 -2 1000.58 15.35 -2 2 -3 1214.75 19.86 2 -2 3 1218.96 19.71 2 -2 3 1255.93 19.22 2 -2 3 1259.93 19.48 -2 2 -4 468.49 10.76 2 -2 4 473.34 8.65 2 -2 4 484.17 8.78 -2 2 -5 35.90 3.49 2 -2 5 35.35 2.50 2 -2 5 36.75 2.26 -2 2 -6 27.43 6.84 2 -2 6 17.74 1.99 2 -2 6 18.12 3.77 -2 2 -7 47.14 4.49 2 -2 7 37.84 5.22 2 -2 7 43.76 2.36 -2 2 -8 2.90 2.66 2 -2 8 1.80 1.01 -2 2 -9 1.87 2.69 2 -2 9 3.31 1.14 -2 2 -10 9.93 3.58 -2 2 -11 2.77 3.76 -2 2 -12 7.12 3.91 2 -1 -12 -0.27 1.93 2 -1 -12 4.54 1.54 2 -1 -11 13.68 6.39 2 -1 -11 22.14 7.72 2 -1 -10 25.49 8.31 2 -1 -10 24.17 3.08 2 -1 -9 14.73 4.10 2 -1 -9 21.65 3.00 2 -1 -8 17.91 4.56 2 -1 -8 20.13 4.26 2 -1 -7 26.57 8.21 2 -1 -7 32.41 7.18 2 -1 -6 306.70 7.95 2 -1 -6 314.02 9.09 2 -1 -5 712.60 12.73 2 -1 -5 746.71 14.02 2 -1 -4 1705.55 28.82 -2 1 4 1692.97 28.18 2 -1 -4 1658.68 28.42 2 -1 -3 539.37 9.50 2 -1 -3 569.42 11.14 -2 1 3 576.99 10.60 2 -1 -2 464.75 6.37 2 -1 -2 455.60 6.39 2 -1 -2 463.49 7.55 -2 1 2 470.38 7.53 -2 1 2 461.69 6.87 -2 1 1 43.97 3.93 2 -1 -1 38.71 1.85 2 -1 -1 40.46 3.36 -2 1 1 40.12 1.77 2 -1 -1 47.48 3.04 -2 1 1 44.30 2.11 -2 1 0 625.60 8.29 2 -1 0 625.49 7.57 2 -1 0 653.30 8.71 -2 1 0 659.38 8.58 2 -1 0 648.81 8.27 -2 1 0 646.00 8.41 -2 1 -1 50.97 2.37 2 -1 1 52.66 2.40 2 -1 1 56.28 3.29 -2 1 -1 50.39 1.77 2 -1 1 52.77 2.11 -2 1 -3 1392.24 22.09 2 -1 3 1444.79 22.89 2 -1 3 1460.36 22.49 2 -1 3 1439.42 21.80 -2 1 -4 1274.24 20.97 2 -1 4 1306.46 20.25 2 -1 4 1296.50 20.05 -2 1 -5 549.09 17.12 2 -1 5 508.00 9.85 2 -1 5 521.70 9.69 -2 1 -6 203.00 9.64 -2 1 -6 210.07 6.22 2 -1 6 206.48 5.97 -2 1 -7 77.97 8.05 -2 1 -7 84.84 5.12 2 -1 7 78.01 6.04 -2 1 -8 132.72 7.42 -2 1 -8 113.90 5.35 -2 1 -9 70.89 5.99 -2 1 -9 56.47 6.48 -2 1 -10 137.31 9.13 -2 1 -10 114.60 6.29 -2 1 -11 52.69 4.82 -2 1 -12 16.13 4.05 -2 1 -13 2.24 3.05 2 0 -12 2.92 1.97 2 0 -11 6.75 3.88 2 0 -11 7.15 3.23 2 0 -10 85.84 15.49 2 0 -10 67.99 10.56 2 0 -9 57.59 5.34 2 0 -9 60.24 3.69 2 0 -8 121.48 6.76 2 0 -8 110.59 6.93 2 0 -7 115.99 9.07 2 0 -7 123.72 6.74 2 0 -6 7.49 1.97 2 0 -6 7.08 1.94 2 0 -5 94.62 7.43 2 0 -5 92.84 5.32 2 0 -4 223.89 6.88 2 0 -4 218.45 6.58 2 0 -3 45.62 2.33 -2 0 3 47.74 4.27 2 0 -3 49.10 2.40 -2 0 3 50.50 2.14 2 0 -2 75.77 3.42 2 0 -2 72.68 3.22 2 0 -2 77.90 2.85 -2 0 2 77.06 2.55 -2 0 1 4.40 1.09 2 0 -1 3.08 0.84 2 0 -1 9.39 2.35 -2 0 1 5.45 1.51 -2 0 1 5.40 1.30 -2 0 0 2.38 1.04 2 0 0 2.88 1.30 2 0 0 1.43 1.06 -2 0 0 0.41 1.63 2 0 0 2.47 1.11 -2 0 0 5.08 1.11 -2 0 -1 230.84 4.19 2 0 1 233.40 3.86 2 0 1 237.85 4.33 -2 0 -1 224.47 5.16 -2 0 -2 4188.29 44.29 2 0 2 4280.41 44.08 -2 0 -3 177.46 4.63 2 0 3 180.12 5.29 2 0 3 181.74 3.68 -2 0 -4 1491.42 23.85 2 0 4 1488.03 23.71 2 0 4 1504.39 23.64 2 0 4 1517.79 23.38 -2 0 -5 182.61 6.48 -2 0 -5 167.10 4.97 2 0 5 181.53 5.26 -2 0 -6 139.01 5.94 -2 0 -6 149.11 5.14 2 0 6 144.58 7.06 -2 0 -7 94.61 5.34 -2 0 -7 95.84 4.32 -2 0 -8 270.15 10.62 -2 0 -8 255.10 9.90 -2 0 -9 139.57 7.59 -2 0 -9 135.37 10.41 -2 0 -10 155.59 8.55 -2 0 -10 155.02 14.71 -2 0 -11 159.12 9.39 -2 0 -11 154.34 9.00 -2 0 -12 93.43 6.43 -2 0 -13 25.74 4.43 2 1 -12 23.59 3.96 2 1 -11 23.96 9.43 2 1 -10 74.30 5.41 2 1 -10 70.38 6.82 2 1 -9 198.72 14.09 2 1 -9 228.77 9.39 2 1 -8 262.46 12.18 2 1 -8 251.38 12.78 2 1 -7 258.78 13.28 2 1 -7 231.94 6.21 2 1 -6 151.19 12.93 2 1 -6 190.40 14.18 2 1 -5 447.40 10.52 2 1 -5 465.91 10.20 2 1 -4 2.81 2.53 2 1 -4 1.32 1.78 2 1 -3 418.76 11.15 2 1 -3 414.39 10.39 -2 -1 3 405.55 10.07 2 1 -2 1358.18 21.71 2 1 -2 1434.35 23.33 2 1 -2 1385.43 22.11 -2 -1 2 1378.28 21.52 2 1 -1 1892.41 21.13 2 1 -1 1875.71 20.99 -2 -1 1 1915.04 21.41 -2 -1 1 1935.72 20.13 -2 -1 0 24.61 2.80 2 1 0 23.71 2.35 2 1 0 26.12 2.11 -2 -1 0 27.66 1.83 2 1 0 25.18 1.04 -2 -1 0 25.85 0.86 -2 -1 -1 65.08 2.57 2 1 1 63.38 2.26 2 1 1 65.34 2.49 -2 -1 -1 65.05 2.28 -2 -1 -2 113.32 3.33 2 1 2 108.41 2.85 2 1 2 115.66 2.91 -2 -1 -2 106.74 2.84 2 1 3 1030.30 13.65 2 1 3 1009.38 12.45 -2 -1 -4 209.02 5.00 2 1 4 223.70 4.88 -2 -1 -4 225.84 4.66 2 1 4 230.80 5.14 -2 -1 -5 14.91 2.41 -2 -1 -5 17.28 3.99 2 1 5 12.79 2.27 -2 -1 -6 386.29 10.89 -2 -1 -6 378.58 10.39 -2 -1 -7 357.47 11.21 -2 -1 -7 367.93 10.56 -2 -1 -8 15.64 2.58 -2 -1 -8 26.15 4.20 -2 -1 -9 4.71 2.67 -2 -1 -9 3.73 1.73 -2 -1 -10 8.07 3.40 -2 -1 -10 1.70 1.13 -2 -1 -11 100.60 7.69 -2 -1 -11 70.74 13.56 -2 -1 -12 15.51 3.75 -2 -1 -12 9.63 3.90 -2 -1 -13 26.62 3.78 -2 -1 -14 15.37 4.22 2 2 -11 6.18 4.25 2 2 -10 34.90 12.84 2 2 -9 73.71 7.96 2 2 -9 73.25 10.40 2 2 -8 115.87 10.25 2 2 -8 129.56 11.98 2 2 -7 161.89 8.86 2 2 -7 178.40 8.39 2 2 -6 98.59 6.72 2 2 -6 94.94 6.00 2 2 -5 269.27 10.26 2 2 -5 278.80 9.64 2 2 -4 628.57 13.10 2 2 -4 616.12 10.79 -2 -2 4 582.92 13.27 2 2 -3 1869.79 31.70 2 2 -3 1955.88 32.46 -2 -2 3 1915.11 31.43 2 2 -2 700.32 12.57 2 2 -2 687.40 11.73 -2 -2 2 690.39 11.61 2 2 -1 1208.04 15.75 2 2 -1 1204.56 14.32 2 2 0 1287.05 15.20 2 2 0 1246.11 14.55 -2 -2 -1 1421.52 16.66 2 2 1 1389.23 16.19 2 2 1 1416.02 16.32 -2 -2 -1 1420.85 16.19 -2 -2 -2 88.13 2.75 2 2 2 87.96 2.62 2 2 2 94.71 3.56 -2 -2 -3 137.31 4.01 2 2 3 131.47 3.56 2 2 3 129.80 3.23 2 2 3 130.69 3.55 -2 -2 -4 326.95 6.27 2 2 4 319.16 5.76 -2 -2 -4 312.26 5.72 2 2 4 311.46 5.73 -2 -2 -5 802.36 14.30 -2 -2 -5 817.71 15.08 2 2 5 785.82 14.55 -2 -2 -6 2011.67 34.18 -2 -2 -6 2012.39 34.05 -2 -2 -7 1361.52 23.02 -2 -2 -7 1346.99 23.30 -2 -2 -8 107.44 7.26 -2 -2 -8 129.84 9.23 -2 -2 -9 9.35 3.00 -2 -2 -9 7.60 2.76 -2 -2 -10 35.01 3.99 -2 -2 -10 36.44 6.10 -2 -2 -11 21.15 4.37 -2 -2 -11 10.59 3.15 -2 -2 -12 42.41 4.61 -2 -2 -12 29.17 8.57 -2 -2 -13 8.30 3.19 -2 -2 -13 2.13 1.07 -2 -2 -14 5.59 2.88 2 3 -11 10.85 8.09 2 3 -10 2.91 2.45 2 3 -9 0.38 2.33 2 3 -8 22.12 8.94 2 3 -8 13.54 4.60 2 3 -7 56.32 4.98 2 3 -7 59.40 6.24 2 3 -6 8.09 3.94 2 3 -6 7.95 1.61 2 3 -5 64.01 4.50 2 3 -5 60.46 5.92 2 3 -4 4.26 2.62 2 3 -4 8.43 1.85 -2 -3 4 6.31 1.39 2 3 -3 70.02 4.91 2 3 -3 74.47 4.26 -2 -3 3 74.83 3.92 2 3 -2 593.14 12.08 2 3 -2 605.36 11.17 -2 -3 2 613.89 11.17 2 3 -1 1671.08 26.35 2 3 -1 1588.46 24.63 -2 -3 1 1577.99 24.25 2 3 0 1759.51 19.82 -2 -3 0 1752.87 19.61 -2 -3 -1 917.79 11.83 2 3 1 923.23 11.58 -2 -3 -1 901.46 11.09 2 3 1 936.90 10.10 -2 -3 -2 172.23 3.91 2 3 2 173.38 4.01 2 3 2 170.48 5.36 2 3 2 167.75 3.73 -2 -3 -3 520.03 7.65 2 3 3 512.96 7.46 -2 -3 -3 523.58 8.27 2 3 3 515.16 7.83 -2 -3 -4 332.57 5.92 2 3 4 327.08 5.73 -2 -3 -4 333.91 6.22 -2 -3 -5 506.36 10.19 -2 -3 -5 501.03 9.96 -2 -3 -6 1395.13 24.57 -2 -3 -6 1386.04 25.35 -2 -3 -7 928.88 16.62 -2 -3 -7 940.69 18.56 -2 -3 -8 492.49 11.62 -2 -3 -8 458.33 12.69 -2 -3 -9 266.88 10.61 -2 -3 -9 218.82 16.25 -2 -3 -10 52.97 4.58 -2 -3 -10 58.29 4.16 -2 -3 -11 13.48 2.52 -2 -3 -11 19.81 4.40 -2 -3 -12 98.66 9.78 -2 -3 -12 92.44 8.99 -2 -3 -13 34.20 5.52 -2 -3 -13 35.15 4.16 -2 -3 -14 56.64 5.18 -2 -3 -14 50.38 4.73 2 4 -10 20.32 5.57 2 4 -9 35.83 11.19 2 4 -8 16.54 6.09 2 4 -7 67.92 18.05 2 4 -7 72.50 3.48 2 4 -6 130.95 8.13 2 4 -6 136.46 7.47 2 4 -5 201.31 11.08 2 4 -5 186.27 9.58 -2 -4 5 178.55 7.30 2 4 -4 178.15 10.37 2 4 -4 171.40 8.30 -2 -4 4 166.68 8.01 2 4 -3 97.81 10.82 2 4 -3 89.67 3.58 -2 -4 3 103.04 3.87 2 4 -2 99.45 5.99 2 4 -2 91.47 4.84 -2 -4 2 84.18 4.31 2 4 -1 1.62 1.57 2 4 -1 4.09 1.84 -2 -4 1 1.03 0.75 -2 -4 1 1.43 0.96 2 4 0 122.60 3.17 -2 -4 0 116.85 2.87 -2 -4 0 115.52 2.22 -2 -4 -1 215.21 4.70 2 4 1 211.31 5.48 2 4 1 213.77 5.34 2 4 1 221.60 4.52 2 4 1 220.00 3.80 -2 -4 -2 166.38 6.07 2 4 2 164.74 3.91 2 4 2 166.63 3.95 2 4 2 169.77 4.18 2 4 2 168.47 3.19 -2 -4 -3 131.12 3.98 2 4 3 122.84 3.21 -2 -4 -3 121.69 3.78 2 4 3 116.47 3.58 -2 -4 -4 164.06 4.06 2 4 4 171.69 3.94 -2 -4 -4 169.90 5.46 -2 -4 -5 204.42 6.16 2 4 5 204.28 5.91 -2 -4 -5 194.89 6.32 -2 -4 -6 508.39 10.98 -2 -4 -6 502.37 10.98 -2 -4 -7 85.70 5.35 -2 -4 -7 75.32 5.84 -2 -4 -8 270.03 9.80 -2 -4 -8 284.16 12.34 -2 -4 -9 151.00 8.26 -2 -4 -9 115.22 7.51 -2 -4 -10 108.73 6.70 -2 -4 -10 110.43 9.26 -2 -4 -11 74.02 10.74 -2 -4 -11 48.00 13.18 -2 -4 -12 85.68 7.59 -2 -4 -12 97.63 7.36 -2 -4 -13 15.09 4.77 -2 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6.90 8 6 -1 72.19 9.21 8 6 0 94.62 14.47 8 6 0 96.30 5.96 -8 -6 -1 82.42 7.20 8 6 1 65.15 5.17 -8 -6 -2 158.72 10.60 8 6 2 168.92 13.39 -8 -6 -3 228.23 8.33 8 6 3 208.97 7.25 -8 -6 -4 152.91 6.15 8 6 4 160.22 8.54 -8 -6 -5 113.90 7.43 8 6 5 103.49 7.69 -8 -6 -6 127.30 9.98 8 6 6 160.49 12.33 -8 -6 -7 157.35 11.19 8 6 7 176.74 21.01 -8 -6 -8 156.26 12.20 8 6 8 161.77 9.31 -8 -6 -9 145.20 13.74 8 6 9 134.87 15.46 -8 -6 -10 89.82 6.82 8 6 10 86.44 5.15 -8 -6 -11 55.68 6.89 8 6 11 54.81 5.69 -8 -6 -12 1.89 1.73 8 6 12 0.67 2.28 -8 -6 -13 2.84 2.10 8 6 13 9.43 4.91 8 7 -2 1.20 2.47 8 7 -2 1.62 1.49 8 7 -1 10.26 3.85 8 7 -1 10.69 3.85 8 7 0 16.18 5.77 8 7 0 12.02 3.88 8 7 1 15.51 5.32 8 7 1 18.91 3.85 -8 -7 -2 14.30 4.56 8 7 2 12.30 2.81 -8 -7 -3 5.36 3.02 8 7 3 0.69 2.75 -8 -7 -4 5.08 3.86 8 7 4 3.99 2.04 -8 -7 -5 37.50 5.62 8 7 5 30.50 3.78 -8 -7 -6 25.62 6.14 8 7 6 22.85 5.96 -8 -7 -7 137.39 16.22 8 7 7 123.24 20.56 -8 -7 -8 141.10 9.50 8 7 8 170.74 10.56 -8 -7 -9 112.90 14.50 8 7 9 118.43 12.54 -8 -7 -10 61.20 7.64 8 7 10 65.54 15.34 -8 -7 -11 33.68 9.82 8 7 11 22.92 12.97 -8 -7 -12 5.87 2.00 8 7 12 2.47 3.22 -8 -7 -13 35.64 4.67 8 7 13 22.06 3.78 8 8 -1 72.01 17.82 8 8 -1 60.00 6.60 8 8 0 43.98 13.90 8 8 0 38.73 11.66 8 8 1 23.93 7.20 8 8 1 34.37 11.68 -8 -8 -2 22.70 7.59 8 8 2 20.17 8.74 -8 -8 -3 32.86 7.18 8 8 3 42.31 11.34 -8 -8 -4 34.51 7.55 8 8 4 33.13 8.11 -8 -8 -5 47.32 8.00 8 8 5 42.28 8.14 -8 -8 -6 58.17 5.19 8 8 6 80.43 7.17 -8 -8 -7 3.85 1.57 8 8 7 5.18 2.87 -8 -8 -8 9.06 6.05 8 8 8 10.07 3.94 -8 -8 -9 22.04 7.87 8 8 9 15.02 3.17 -8 -8 -10 1.40 1.67 8 8 10 1.08 2.81 -8 -8 -11 -0.32 2.66 8 8 11 3.25 4.16 -8 -8 -12 4.06 2.91 8 8 12 2.59 1.84 -8 -8 -13 5.66 2.06 8 8 13 15.02 3.42 8 9 0 30.53 8.64 8 9 0 36.25 4.70 8 9 1 101.26 15.84 8 9 1 109.42 5.77 8 9 2 94.85 10.42 8 9 2 125.80 12.10 -8 -9 -3 70.07 5.78 8 9 3 74.64 5.06 -8 -9 -4 159.40 9.12 8 9 4 197.20 12.06 -8 -9 -5 159.82 7.83 8 9 5 158.82 11.67 -8 -9 -6 151.50 7.97 8 9 6 127.96 19.24 -8 -9 -7 54.00 14.79 8 9 7 58.58 4.43 -8 -9 -8 64.31 9.59 8 9 8 57.45 8.10 -8 -9 -9 12.33 3.65 8 9 9 5.20 2.19 -8 -9 -10 7.84 3.11 8 9 10 22.80 5.14 -8 -9 -11 25.46 7.58 8 9 11 31.24 12.13 -8 -9 -12 27.27 8.36 8 9 12 31.45 4.51 8 10 1 4.58 4.23 8 10 1 7.67 3.54 8 10 2 9.39 5.91 8 10 3 42.95 13.14 8 10 3 59.80 14.79 -8 -10 -4 85.20 9.39 8 10 4 98.98 10.55 -8 -10 -5 63.29 9.92 8 10 5 66.23 7.42 -8 -10 -6 52.74 6.23 8 10 6 68.32 7.60 -8 -10 -7 10.57 3.91 8 10 7 10.77 3.01 -8 -10 -8 29.62 11.31 8 10 8 25.82 10.32 -8 -10 -9 89.25 10.32 8 10 9 98.00 10.45 -8 -10 -10 159.32 7.02 8 10 10 163.99 8.79 -8 -10 -11 87.05 8.14 8 10 11 98.77 14.57 -8 -10 -12 30.87 8.06 8 10 12 47.14 6.40 8 11 3 6.48 2.08 8 11 3 0.90 1.82 8 11 4 2.51 1.62 -8 -11 -5 3.15 2.38 8 11 5 0.72 2.12 -8 -11 -6 2.63 2.82 8 11 6 1.73 2.55 -8 -11 -7 2.28 2.43 8 11 7 4.44 3.84 -8 -11 -8 2.44 2.23 8 11 8 2.92 1.27 -8 -11 -9 0.47 1.40 8 11 9 1.83 1.49 -8 -11 -10 18.74 5.15 8 11 10 8.87 3.50 -8 -11 -11 49.17 15.43 8 11 11 35.40 9.27 -8 -12 -6 29.87 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7 262.13 12.54 -9 -7 -8 84.68 9.17 9 7 8 67.04 6.38 -9 -7 -9 39.35 12.04 9 7 9 46.62 7.45 -9 -7 -10 2.72 2.56 9 7 10 6.24 3.65 -9 -7 -11 14.59 5.80 9 7 11 10.56 5.55 -9 -7 -12 21.67 6.46 9 7 12 27.32 7.94 9 8 1 2.93 2.78 9 8 1 5.67 2.35 9 8 2 6.40 4.14 -9 -8 -3 13.25 5.88 9 8 3 10.31 4.86 -9 -8 -4 27.15 6.83 9 8 4 14.66 5.17 -9 -8 -5 36.41 11.40 9 8 5 21.71 13.31 -9 -8 -6 25.54 9.86 9 8 6 31.01 8.93 -9 -8 -7 23.13 7.55 9 8 7 36.53 9.37 -9 -8 -8 85.39 13.64 9 8 8 77.71 8.86 -9 -8 -9 113.56 15.37 9 8 9 126.70 17.56 -9 -8 -10 31.94 10.46 9 8 10 40.45 11.70 -9 -8 -11 22.22 4.63 9 8 11 21.19 7.89 9 9 2 9.29 5.08 -9 -9 -3 38.57 13.72 9 9 3 48.60 6.87 -9 -9 -4 3.65 2.27 9 9 4 1.47 3.27 -9 -9 -5 3.67 2.16 9 9 5 4.76 3.36 -9 -9 -6 8.77 4.45 9 9 6 13.07 3.82 -9 -9 -7 1.80 1.93 9 9 7 5.54 2.64 -9 -9 -8 2.79 2.06 9 9 8 3.56 2.20 -9 -9 -9 10.38 2.81 9 9 9 18.57 3.66 -9 -9 -10 3.77 4.65 9 9 10 8.40 2.98 -9 -9 -11 5.52 4.26 9 9 11 11.36 4.46 -9 -10 -4 77.93 11.34 9 10 4 95.64 7.71 -9 -10 -5 113.18 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21079 _shelx_res_file ; a_sq.res created by SHELXL-2014/7 TITL p in P1 New: P-1 CELL 0.71073 8.5888 11.3720 11.6600 64.870 73.100 80.710 ZERR 2 0.0017 0.0020 0.0020 0.030 0.030 0.030 LATT 1 SFAC C H Cd Cl N O UNIT 38 34 2 2 8 10 TEMP 20 L.S. 20 FMAP 2 PLAN 10 ACTA BOND $H CONF HTAB SIZE 0.19 0.18 0.16 EQIV $5 -x+1, -y+1, -z+1 HTAB O3 O2 HTAB N4 O3_$5 ABIN WGHT 0.025700 0.786500 FVAR 0.46213 CD1 3 0.341220 0.145471 0.483476 11.00000 0.02381 0.02566 = 0.03979 -0.01410 -0.00474 -0.00180 CL1 4 0.544771 0.008506 0.632187 11.00000 0.04535 0.03919 = 0.04261 -0.02430 -0.01751 0.00945 O1 6 0.123679 0.035611 0.655483 11.00000 0.04088 0.04528 = 0.04950 -0.02006 0.00181 -0.00544 O2 6 0.173253 0.210099 0.664488 11.00000 0.03773 0.04876 = 0.05272 -0.02149 0.00223 -0.00938 O3 6 0.076209 0.339005 0.795220 11.00000 0.05195 0.05337 = 0.06716 -0.03422 0.00696 -0.02198 AFIX 3 H3A 2 0.108419 0.296605 0.750180 11.00000 -1.50000 AFIX 0 O4 6 -0.110447 0.331003 0.969176 11.00000 0.10381 0.07195 = 0.06765 -0.04913 0.00623 -0.02166 N1 5 0.143043 0.231694 0.368778 11.00000 0.02530 0.04057 = 0.04336 -0.01789 -0.00808 -0.00215 N2 5 -0.078769 0.261435 0.301402 11.00000 0.02246 0.03013 = 0.04478 -0.01808 -0.00736 0.00084 N3 5 0.479581 0.331045 0.379982 11.00000 0.02387 0.02110 = 0.03763 -0.00951 -0.00953 -0.00227 N4 5 0.674209 0.472102 0.293372 11.00000 0.02412 0.02813 = 0.04988 -0.01390 -0.00807 -0.00540 AFIX 3 H4A 2 0.769949 0.502582 0.258412 11.00000 -1.20000 AFIX 0 C1 1 0.094463 0.111473 0.706114 11.00000 0.02588 0.02369 = 0.03696 -0.00894 -0.01272 0.00231 C2 1 -0.052124 0.085474 0.827869 11.00000 0.03124 0.03428 = 0.03453 -0.01206 -0.00938 0.00147 C3 1 -0.133664 -0.026668 0.861945 11.00000 0.04031 0.04389 = 0.04932 -0.02029 -0.00631 -0.00700 AFIX 43 H3 2 -0.096504 -0.075510 0.811649 11.00000 -1.20000 AFIX 0 C4 1 -0.265383 -0.066590 0.966118 11.00000 0.04564 0.04774 = 0.05454 -0.01516 -0.00264 -0.01646 AFIX 43 H4 2 -0.317333 -0.140870 0.985455 11.00000 -1.20000 AFIX 0 C5 1 -0.320842 0.003627 1.042315 11.00000 0.04245 0.06313 = 0.04491 -0.01521 0.00158 -0.01677 AFIX 43 H5 2 -0.409350 -0.023993 1.114447 11.00000 -1.20000 AFIX 0 C6 1 -0.245794 0.114349 1.012074 11.00000 0.04488 0.05624 = 0.04017 -0.02198 -0.00614 -0.00315 AFIX 43 H6 2 -0.285549 0.161505 1.063867 11.00000 -1.20000 AFIX 0 C7 1 -0.110578 0.158592 0.905099 11.00000 0.03423 0.04214 = 0.03559 -0.01434 -0.01102 -0.00217 C8 1 -0.046107 0.283569 0.890485 11.00000 0.04734 0.04836 = 0.04983 -0.02471 -0.01266 -0.00258 C9 1 -0.007787 0.197567 0.399957 11.00000 0.02500 0.02705 = 0.04042 -0.01184 -0.00664 -0.00167 AFIX 43 H9 2 -0.058619 0.136410 0.480808 11.00000 -1.20000 AFIX 0 C10 1 0.168587 0.321748 0.243422 11.00000 0.03046 0.06150 = 0.05549 -0.00777 -0.00656 -0.01472 AFIX 43 H10 2 0.265441 0.363606 0.194636 11.00000 -1.20000 AFIX 0 C11 1 0.033793 0.341559 0.200181 11.00000 0.03681 0.05403 = 0.04470 -0.00128 -0.01127 -0.01060 AFIX 43 H11 2 0.019922 0.398303 0.118016 11.00000 -1.20000 AFIX 0 C12 1 -0.244271 0.247425 0.300565 11.00000 0.02513 0.03559 = 0.05236 -0.02340 -0.00982 0.00051 AFIX 23 H12A 2 -0.280413 0.162631 0.365758 11.00000 -1.20000 H12B 2 -0.243147 0.250729 0.215822 11.00000 -1.20000 AFIX 0 C13 1 0.636331 0.349094 0.327536 11.00000 0.02670 0.02860 = 0.03605 -0.01313 -0.01291 -0.00148 C14 1 0.531439 0.540375 0.324831 11.00000 0.02784 0.02635 = 0.04118 -0.01397 -0.01152 -0.00083 C15 1 0.499915 0.668773 0.310951 11.00000 0.03775 0.02730 = 0.05970 -0.01723 -0.01525 -0.00443 AFIX 43 H15 2 0.582736 0.727054 0.275611 11.00000 -1.20000 AFIX 0 C16 1 0.340407 0.705292 0.352012 11.00000 0.04520 0.02934 = 0.06448 -0.02360 -0.02062 0.00414 AFIX 43 H16 2 0.314429 0.790342 0.344872 11.00000 -1.20000 AFIX 0 C17 1 0.216354 0.617974 0.404175 11.00000 0.03337 0.03837 = 0.05970 -0.02508 -0.01052 0.00630 AFIX 43 H17 2 0.109320 0.646483 0.429558 11.00000 -1.20000 AFIX 0 C18 1 0.248790 0.490434 0.418950 11.00000 0.02778 0.03490 = 0.05281 -0.01848 -0.00626 -0.00209 AFIX 43 H18 2 0.165857 0.432161 0.455016 11.00000 -1.20000 AFIX 0 C19 1 0.410099 0.451818 0.377994 11.00000 0.02897 0.02490 = 0.03733 -0.01329 -0.01102 -0.00056 HKLF 4 REM p in P1 New: P-1 REM R1 = 0.0378 for 4153 Fo > 4sig(Fo) and 0.0446 for all 4646 data REM 262 parameters refined using 0 restraints END WGHT 0.0242 0.8318 REM Instructions for potential hydrogen bonds HTAB O3 O2 HTAB N4 O3_$5 EQIV $6 x-1, y, z HTAB C12 Cl1_$6 EQIV $7 -x, -y, -z+1 HTAB C12 O1_$7 EQIV $8 x, y, z-1 HTAB C12 O4_$8 REM Highest difference peak 0.570, deepest hole -0.397, 1-sigma level 0.082 Q1 1 0.0144 0.4387 0.4411 11.00000 0.05 0.57 Q2 1 0.1252 0.0639 0.7276 11.00000 0.05 0.39 Q3 1 -0.2784 0.1500 0.4140 11.00000 0.05 0.38 Q4 1 0.0872 0.1601 0.6991 11.00000 0.05 0.37 Q5 1 -0.1958 0.2263 1.0547 11.00000 0.05 0.34 Q6 1 0.6734 -0.0589 0.6307 11.00000 0.05 0.34 Q7 1 0.4573 0.5001 0.3560 11.00000 0.05 0.32 Q8 1 0.4226 0.2627 0.4156 11.00000 0.05 0.32 Q9 1 0.1338 0.1259 0.6512 11.00000 0.05 0.32 Q10 1 -0.2502 0.1874 0.2583 11.00000 0.05 0.32 ; 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0.03 0.00 -8 -8 1 0.10 0.00 8 8 0 0.20 0.00 8 8 1 0.33 0.00 8 8 2 0.45 0.00 8 8 3 0.48 0.00 8 8 4 0.32 0.00 8 8 5 0.02 0.00 8 8 6 -0.31 0.00 8 8 7 -0.54 0.00 8 8 8 -0.58 0.00 8 8 9 -0.47 0.00 8 8 10 -0.26 0.00 8 8 11 -0.04 0.00 8 8 12 0.12 0.00 8 8 13 0.16 0.00 8 9 0 -0.27 0.00 8 9 1 -0.26 0.00 8 9 2 -0.27 0.00 8 9 3 -0.28 0.00 8 9 4 -0.21 0.00 8 9 5 -0.06 0.00 8 9 6 0.13 0.00 8 9 7 0.28 0.00 8 9 8 0.34 0.00 8 9 9 0.33 0.00 8 9 10 0.28 0.00 8 9 11 0.18 0.00 8 9 12 0.06 0.00 8 10 1 0.16 0.00 8 10 2 0.11 0.00 8 10 3 0.08 0.00 8 10 4 0.04 0.00 8 10 5 -0.04 0.00 8 10 6 -0.10 0.00 8 10 7 -0.10 0.00 8 10 8 -0.07 0.00 8 10 9 -0.06 0.00 8 10 10 -0.11 0.00 8 10 11 -0.18 0.00 8 10 12 -0.19 0.00 8 11 3 0.01 0.00 8 11 4 0.03 0.00 8 11 5 0.10 0.00 8 11 6 0.14 0.00 8 11 7 0.11 0.00 8 11 8 0.02 0.00 8 11 9 -0.06 0.00 8 11 10 -0.05 0.00 8 11 11 0.02 0.00 8 12 6 -0.13 0.00 8 12 7 -0.15 0.00 8 12 8 -0.10 0.00 -9 6 3 0.29 0.00 -9 6 2 0.23 0.00 -9 6 1 0.18 0.00 -9 6 0 0.13 0.00 9 -6 1 0.07 0.00 9 -6 2 -0.02 0.00 9 -6 3 -0.11 0.00 9 -6 4 -0.13 0.00 -9 5 4 -0.25 0.00 -9 5 3 -0.26 0.00 -9 5 2 -0.27 0.00 -9 5 1 -0.28 0.00 -9 5 0 -0.25 0.00 9 -5 1 -0.15 0.00 9 -5 2 0.00 0.00 9 -5 3 0.11 0.00 9 -5 4 0.08 0.00 9 -5 5 -0.07 0.00 -9 4 4 0.16 0.00 -9 4 3 0.01 0.00 -9 4 2 -0.11 0.00 -9 4 1 -0.10 0.00 -9 4 0 -0.03 0.00 9 -4 1 -0.01 0.00 9 -4 2 -0.07 0.00 9 -4 3 -0.13 0.00 9 -4 4 -0.06 0.00 9 -4 5 0.12 0.00 9 -4 6 0.28 0.00 9 -4 7 0.27 0.00 -9 3 5 -0.39 0.00 -9 3 4 -0.28 0.00 -9 3 3 0.05 0.00 -9 3 2 0.38 0.00 -9 3 1 0.51 0.00 -9 3 0 0.43 0.00 9 -3 1 0.32 0.00 9 -3 2 0.29 0.00 9 -3 3 0.30 0.00 9 -3 4 0.23 0.00 9 -3 5 0.04 0.00 9 -3 6 -0.14 0.00 9 -3 7 -0.16 0.00 9 -3 8 0.00 0.00 -9 2 5 0.47 0.00 -9 2 4 0.44 0.00 -9 2 3 0.17 0.00 -9 2 2 -0.17 0.00 -9 2 1 -0.36 0.00 -9 2 0 -0.36 0.00 9 -2 1 -0.30 0.00 9 -2 2 -0.34 0.00 9 -2 3 -0.44 0.00 9 -2 4 -0.47 0.00 9 -2 5 -0.33 0.00 9 -2 6 -0.10 0.00 9 -2 7 0.05 0.00 9 -2 8 0.01 0.00 9 -2 9 -0.15 0.00 -9 1 5 -0.33 0.00 -9 1 4 -0.39 0.00 -9 1 3 -0.33 0.00 -9 1 2 -0.22 0.00 -9 1 1 -0.16 0.00 -9 1 0 -0.16 0.00 9 -1 1 -0.14 0.00 9 -1 2 0.01 0.00 9 -1 3 0.23 0.00 9 -1 4 0.40 0.00 9 -1 5 0.37 0.00 9 -1 6 0.18 0.00 9 -1 7 -0.01 0.00 9 -1 8 -0.05 0.00 9 -1 9 0.08 0.00 9 -1 10 0.24 0.00 -9 0 5 0.10 0.00 -9 0 4 0.15 0.00 -9 0 3 0.21 0.00 -9 0 2 0.30 0.00 -9 0 1 0.39 0.00 9 0 0 0.47 0.00 9 0 1 0.46 0.00 9 0 2 0.34 0.00 9 0 3 0.16 0.00 9 0 4 0.02 0.00 9 0 5 0.00 0.00 9 0 6 0.07 0.00 9 0 7 0.13 0.00 9 0 8 0.09 0.00 9 0 9 -0.05 0.00 9 0 10 -0.21 0.00 -9 -1 4 0.08 0.00 -9 -1 3 0.06 0.00 -9 -1 2 -0.02 0.00 -9 -1 1 -0.12 0.00 9 1 0 -0.21 0.00 9 1 1 -0.24 0.00 9 1 2 -0.25 0.00 9 1 3 -0.28 0.00 9 1 4 -0.34 0.00 9 1 5 -0.42 0.00 9 1 6 -0.45 0.00 9 1 7 -0.38 0.00 9 1 8 -0.21 0.00 9 1 9 -0.03 0.00 9 1 10 0.09 0.00 9 1 11 0.11 0.00 -9 -2 4 -0.18 0.00 -9 -2 3 -0.22 0.00 -9 -2 2 -0.23 0.00 -9 -2 1 -0.21 0.00 9 2 0 -0.17 0.00 9 2 1 -0.13 0.00 9 2 2 -0.06 0.00 9 2 3 0.07 0.00 9 2 4 0.26 0.00 9 2 5 0.44 0.00 9 2 6 0.50 0.00 9 2 7 0.43 0.00 9 2 8 0.28 0.00 9 2 9 0.15 0.00 9 2 10 0.13 0.00 9 2 11 0.17 0.00 -9 -3 4 0.20 0.00 -9 -3 3 0.24 0.00 -9 -3 2 0.28 0.00 -9 -3 1 0.28 0.00 9 3 0 0.24 0.00 9 3 1 0.18 0.00 9 3 2 0.12 0.00 9 3 3 0.06 0.00 9 3 4 -0.02 0.00 9 3 5 -0.08 0.00 9 3 6 -0.10 0.00 9 3 7 -0.07 0.00 9 3 8 -0.05 0.00 9 3 9 -0.10 0.00 9 3 10 -0.23 0.00 9 3 11 -0.35 0.00 9 3 12 -0.38 0.00 -9 -4 3 -0.29 0.00 -9 -4 2 -0.31 0.00 -9 -4 1 -0.26 0.00 9 4 0 -0.15 0.00 9 4 1 -0.02 0.00 9 4 2 0.05 0.00 9 4 3 0.03 0.00 9 4 4 -0.06 0.00 9 4 5 -0.19 0.00 9 4 6 -0.33 0.00 9 4 7 -0.40 0.00 9 4 8 -0.34 0.00 9 4 9 -0.13 0.00 9 4 10 0.16 0.00 9 4 11 0.38 0.00 9 4 12 0.42 0.00 -9 -5 2 0.40 0.00 -9 -5 1 0.33 0.00 9 5 0 0.19 0.00 9 5 1 0.03 0.00 9 5 2 -0.09 0.00 9 5 3 -0.11 0.00 9 5 4 -0.02 0.00 9 5 5 0.13 0.00 9 5 6 0.32 0.00 9 5 7 0.44 0.00 9 5 8 0.43 0.00 9 5 9 0.25 0.00 9 5 10 -0.04 0.00 9 5 11 -0.30 0.00 9 5 12 -0.39 0.00 -9 -6 2 -0.34 0.00 -9 -6 1 -0.33 0.00 9 6 0 -0.27 0.00 9 6 1 -0.19 0.00 9 6 2 -0.11 0.00 9 6 3 -0.03 0.00 9 6 4 0.04 0.00 9 6 5 0.08 0.00 9 6 6 0.05 0.00 9 6 7 -0.03 0.00 9 6 8 -0.10 0.00 9 6 9 -0.10 0.00 9 6 10 -0.01 0.00 9 6 11 0.12 0.00 9 6 12 0.21 0.00 -9 -7 1 0.16 0.00 9 7 0 0.23 0.00 9 7 1 0.31 0.00 9 7 2 0.34 0.00 9 7 3 0.28 0.00 9 7 4 0.09 0.00 9 7 5 -0.16 0.00 9 7 6 -0.35 0.00 9 7 7 -0.40 0.00 9 7 8 -0.30 0.00 9 7 9 -0.14 0.00 9 7 10 0.00 0.00 9 7 11 0.07 0.00 9 7 12 0.07 0.00 9 8 1 -0.32 0.00 9 8 2 -0.42 0.00 9 8 3 -0.39 0.00 9 8 4 -0.20 0.00 9 8 5 0.10 0.00 9 8 6 0.36 0.00 9 8 7 0.47 0.00 9 8 8 0.40 0.00 9 8 9 0.23 0.00 9 8 10 0.03 0.00 9 8 11 -0.12 0.00 9 9 2 0.31 0.00 9 9 3 0.27 0.00 9 9 4 0.13 0.00 9 9 5 -0.08 0.00 9 9 6 -0.25 0.00 9 9 7 -0.30 0.00 9 9 8 -0.23 0.00 9 9 9 -0.12 0.00 9 9 10 -0.04 0.00 9 9 11 0.00 0.00 9 10 4 0.04 0.00 9 10 5 0.15 0.00 9 10 6 0.22 0.00 9 10 7 0.18 0.00 9 10 8 0.07 0.00 9 10 9 -0.01 0.00 9 10 10 0.00 0.00 -10 4 1 0.06 0.00 -10 4 0 -0.05 0.00 10 -4 1 -0.11 0.00 10 -4 2 -0.06 0.00 10 -4 3 0.04 0.00 10 -4 4 0.08 0.00 -10 3 2 -0.36 0.00 -10 3 1 -0.42 0.00 -10 3 0 -0.31 0.00 10 -3 1 -0.19 0.00 10 -3 2 -0.15 0.00 10 -3 3 -0.21 0.00 10 -3 4 -0.24 0.00 10 -3 5 -0.16 0.00 10 -3 6 -0.03 0.00 -10 2 2 0.23 0.00 -10 2 1 0.40 0.00 -10 2 0 0.39 0.00 10 -2 1 0.31 0.00 10 -2 2 0.30 0.00 10 -2 3 0.37 0.00 10 -2 4 0.41 0.00 10 -2 5 0.32 0.00 10 -2 6 0.12 0.00 10 -2 7 -0.04 0.00 -10 1 2 0.07 0.00 -10 1 1 -0.05 0.00 -10 1 0 -0.07 0.00 10 -1 1 -0.06 0.00 10 -1 2 -0.10 0.00 10 -1 3 -0.23 0.00 10 -1 4 -0.32 0.00 10 -1 5 -0.27 0.00 10 -1 6 -0.08 0.00 10 -1 7 0.10 0.00 10 -1 8 0.14 0.00 -10 0 2 -0.19 0.00 -10 0 1 -0.20 0.00 10 0 0 -0.24 0.00 10 0 1 -0.27 0.00 10 0 2 -0.23 0.00 10 0 3 -0.12 0.00 10 0 4 0.00 0.00 10 0 5 0.01 0.00 10 0 6 -0.08 0.00 10 0 7 -0.17 0.00 10 0 8 -0.17 0.00 10 0 9 -0.04 0.00 -10 -1 2 0.09 0.00 -10 -1 1 0.13 0.00 10 1 0 0.21 0.00 10 1 1 0.27 0.00 10 1 2 0.29 0.00 10 1 3 0.24 0.00 10 1 4 0.19 0.00 10 1 5 0.18 0.00 10 1 6 0.20 0.00 10 1 7 0.22 0.00 10 1 8 0.17 0.00 10 1 9 0.07 0.00 -10 -2 2 0.03 0.00 -10 -2 1 0.04 0.00 10 2 0 0.01 0.00 10 2 1 -0.03 0.00 10 2 2 -0.04 0.00 10 2 3 -0.03 0.00 10 2 4 -0.03 0.00 10 2 5 -0.06 0.00 10 2 6 -0.10 0.00 10 2 7 -0.13 0.00 10 2 8 -0.13 0.00 10 2 9 -0.12 0.00 10 2 10 -0.13 0.00 -10 -3 1 -0.12 0.00 10 3 0 -0.13 0.00 10 3 1 -0.12 0.00 10 3 2 -0.15 0.00 10 3 3 -0.20 0.00 10 3 4 -0.25 0.00 10 3 5 -0.24 0.00 10 3 6 -0.19 0.00 10 3 7 -0.11 0.00 10 3 8 -0.02 0.00 10 3 9 0.07 0.00 10 3 10 0.18 0.00 -10 -4 1 0.15 0.00 10 4 0 0.11 0.00 10 4 1 0.05 0.00 10 4 2 0.08 0.00 10 4 3 0.18 0.00 10 4 4 0.32 0.00 10 4 5 0.40 0.00 10 4 6 0.40 0.00 10 4 7 0.33 0.00 10 4 8 0.21 0.00 10 4 9 0.06 0.00 10 4 10 -0.10 0.00 10 5 0 -0.09 0.00 10 5 1 0.06 0.00 10 5 2 0.11 0.00 10 5 3 0.03 0.00 10 5 4 -0.12 0.00 10 5 5 -0.25 0.00 10 5 6 -0.31 0.00 10 5 7 -0.31 0.00 10 5 8 -0.24 0.00 10 5 9 -0.13 0.00 10 5 10 0.02 0.00 10 6 1 -0.06 0.00 10 6 2 -0.17 0.00 10 6 3 -0.16 0.00 10 6 4 -0.09 0.00 10 6 5 -0.02 0.00 10 6 6 0.01 0.00 10 6 7 0.03 0.00 10 6 8 0.05 0.00 10 6 9 0.05 0.00 10 6 10 0.00 0.00 10 7 2 0.03 0.00 10 7 3 0.07 0.00 10 7 4 0.10 0.00 10 7 5 0.16 0.00 10 7 6 0.22 0.00 10 7 7 0.23 0.00 10 7 8 0.16 0.00 10 7 9 0.06 0.00 10 7 10 -0.01 0.00 10 8 4 0.01 0.00 10 8 5 -0.14 0.00 10 8 6 -0.26 0.00 10 8 7 -0.29 0.00 10 8 8 -0.21 0.00 10 8 9 -0.09 0.00 11 0 2 0.03 0.00 11 0 3 -0.02 0.00 11 0 4 -0.09 0.00 11 0 5 -0.10 0.00 11 1 1 -0.10 0.00 11 1 2 -0.11 0.00 11 1 3 -0.06 0.00 11 1 4 0.03 0.00 11 1 5 0.08 0.00 11 1 6 0.06 0.00 11 2 2 0.03 0.00 11 2 3 -0.02 0.00 11 2 4 -0.11 0.00 11 2 5 -0.17 0.00 11 2 6 -0.15 0.00 11 2 7 -0.07 0.00 11 3 2 0.12 0.00 11 3 3 0.18 0.00 11 3 4 0.25 0.00 11 3 5 0.27 0.00 11 3 6 0.20 0.00 11 3 7 0.09 0.00 11 4 3 -0.20 0.00 11 4 4 -0.29 0.00 11 4 5 -0.29 0.00 11 4 6 -0.20 0.00 11 4 7 -0.07 0.00 11 5 4 0.15 0.00 11 5 5 0.20 0.00 11 5 6 0.15 0.00 11 5 7 0.05 0.00 1 2 0 -9.05 0.00 3 -12 1 0.05 0.00 0 0 1 17.22 0.00 1 0 1 -14.17 0.00 2 13 1 0.11 0.00 2 -1 2 -2.53 0.00 -2 5 2 1.75 0.00 2 14 2 -0.10 0.00 1 1 3 6.49 0.00 2 13 3 0.12 0.00 1 14 3 0.26 0.00 2 14 3 -0.15 0.00 3 14 3 -0.01 0.00 0 13 4 0.01 0.00 1 13 4 -0.14 0.00 2 13 4 0.21 0.00 0 14 4 -0.09 0.00 1 14 4 0.19 0.00 2 14 4 -0.20 0.00 3 14 4 0.11 0.00 4 14 4 0.02 0.00 -6 6 5 -0.79 0.00 -3 13 5 0.06 0.00 -2 14 5 0.21 0.00 -1 14 5 -0.14 0.00 0 14 5 0.03 0.00 1 14 5 0.08 0.00 2 14 5 -0.19 0.00 3 14 5 0.22 0.00 4 14 5 -0.12 0.00 -4 3 6 -0.48 0.00 0 12 6 0.27 0.00 2 13 6 0.22 0.00 -1 14 6 -0.08 0.00 0 14 6 0.08 0.00 1 14 6 -0.03 0.00 2 14 6 -0.11 0.00 3 14 6 0.22 0.00 4 14 6 -0.20 0.00 2 14 7 -0.01 0.00 3 13 8 -0.30 0.00 3 14 9 0.02 0.00 3 1 11 -0.43 0.00 -5 5 11 -0.02 0.00 4 13 11 -0.03 0.00 3 13 12 -0.19 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 71116) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 0.500 1.000 75 18 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 2 0 4.584 0 0 1 1.992 1 0 1 2.769 2 -1 2 6.473 1 1 3 5.346 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL p in P1 New: P-1 CELL 8.5888 11.3720 11.6600 64.87 73.10 80.71 SPGR P-1 # Solvent Accessible Volume = 75 # Electrons Found in S.A.V. = 17 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.490 0.549 0.017 ! 2.64 eA-3 C102 0.551 0.436 0.049 ! 2.59 eA-3 Q103 0.471 1.002 0.360 ! 0.79 eA-3 Q104 0.703 0.734 0.405 ! 0.50 eA-3 ) ; _shelx_fab_checksum 52077 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy Cd Cd1 0.34122(3) 0.14547(2) 0.48348(2) 0.03004(8) Uani d 1 Cl Cl1 0.54477(10) 0.00851(8) 0.63219(8) 0.03943(19) Uani d 1 O O1 0.1237(3) 0.0356(2) 0.6555(2) 0.0474(6) Uani d 1 O O2 0.1733(3) 0.2101(2) 0.6645(2) 0.0482(6) Uani d 1 O O3 0.0762(3) 0.3390(2) 0.7952(3) 0.0565(7) Uani d 1 H H3A 0.1084 0.2966 0.7502 0.085 Uiso d 1 O O4 -0.1104(4) 0.3310(3) 0.9692(3) 0.0777(10) Uani d 1 N N1 0.1430(3) 0.2317(3) 0.3688(3) 0.0360(6) Uani d 1 N N2 -0.0788(3) 0.2614(2) 0.3014(3) 0.0318(6) Uani d 1 N N3 0.4796(3) 0.3310(2) 0.3800(2) 0.0277(5) Uani d 1 N N4 0.6742(3) 0.4721(2) 0.2934(3) 0.0344(6) Uani d 1 H H4A 0.7699 0.5026 0.2584 0.041 Uiso d 1 C C1 0.0945(3) 0.1115(3) 0.7061(3) 0.0293(6) Uani d 1 C C2 -0.0521(4) 0.0855(3) 0.8279(3) 0.0340(7) Uani d 1 C C3 -0.1337(4) -0.0267(3) 0.8619(4) 0.0444(8) Uani d 1 H H3 -0.0965 -0.0755 0.8116 0.053 Uiso calc 1 C C4 -0.2654(4) -0.0666(4) 0.9661(4) 0.0517(9) Uani d 1 H H4 -0.3173 -0.1409 0.9855 0.062 Uiso calc 1 C C5 -0.3208(5) 0.0036(4) 1.0423(4) 0.0535(10) Uani d 1 H H5 -0.4093 -0.0240 1.1144 0.064 Uiso calc 1 C C6 -0.2458(4) 0.1143(4) 1.0121(4) 0.0470(9) Uani d 1 H H6 -0.2855 0.1615 1.0639 0.056 Uiso calc 1 C C7 -0.1106(4) 0.1586(3) 0.9051(3) 0.0371(7) Uani d 1 C C8 -0.0461(5) 0.2836(4) 0.8905(4) 0.0465(8) Uani d 1 C C9 -0.0078(3) 0.1976(3) 0.4000(3) 0.0317(7) Uani d 1 H H9 -0.0586 0.1364 0.4808 0.038 Uiso calc 1 C C10 0.1686(4) 0.3217(4) 0.2434(4) 0.0541(10) Uani d 1 H H10 0.2654 0.3636 0.1946 0.065 Uiso calc 1 C C11 0.0338(4) 0.3416(4) 0.2002(4) 0.0504(9) Uani d 1 H H11 0.0199 0.3983 0.1180 0.061 Uiso calc 1 C C12 -0.2443(3) 0.2474(3) 0.3006(3) 0.0358(7) Uani d 1 H H12A -0.2804 0.1626 0.3658 0.043 Uiso calc 1 H H12B -0.2431 0.2507 0.2158 0.043 Uiso calc 1 C C13 0.6363(3) 0.3491(3) 0.3275(3) 0.0292(6) Uani d 1 C C14 0.5314(4) 0.5404(3) 0.3248(3) 0.0310(6) Uani d 1 C C15 0.4999(4) 0.6688(3) 0.3110(4) 0.0405(8) Uani d 1 H H15 0.5827 0.7271 0.2756 0.049 Uiso calc 1 C C16 0.3404(4) 0.7053(3) 0.3520(4) 0.0437(8) Uani d 1 H H16 0.3144 0.7903 0.3449 0.052 Uiso calc 1 C C17 0.2164(4) 0.6180(3) 0.4042(4) 0.0431(8) Uani d 1 H H17 0.1093 0.6465 0.4296 0.052 Uiso calc 1 C C18 0.2488(4) 0.4904(3) 0.4190(3) 0.0389(8) Uani d 1 H H18 0.1659 0.4322 0.4550 0.047 Uiso calc 1 C C19 0.4101(3) 0.4518(3) 0.3780(3) 0.0295(6) Uani d 1 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 Cd1 0.02381(11) 0.02566(12) 0.03979(14) -0.00180(8) -0.00474(9) -0.01410(10) Cl1 0.0453(4) 0.0392(4) 0.0426(5) 0.0095(3) -0.0175(4) -0.0243(4) O1 0.0409(13) 0.0453(14) 0.0495(15) -0.0054(11) 0.0018(11) -0.0201(12) O2 0.0377(13) 0.0488(14) 0.0527(16) -0.0094(11) 0.0022(11) -0.0215(12) O3 0.0519(16) 0.0534(15) 0.0672(18) -0.0220(12) 0.0070(14) -0.0342(14) O4 0.104(3) 0.072(2) 0.068(2) -0.0217(18) 0.0062(18) -0.0491(18) N1 0.0253(13) 0.0406(15) 0.0434(16) -0.0021(11) -0.0081(12) -0.0179(13) N2 0.0225(12) 0.0301(13) 0.0448(16) 0.0008(10) -0.0074(11) -0.0181(12) N3 0.0239(12) 0.0211(11) 0.0376(14) -0.0023(9) -0.0095(10) -0.0095(11) N4 0.0241(12) 0.0281(13) 0.0499(17) -0.0054(10) -0.0081(12) -0.0139(12) C1 0.0259(14) 0.0237(14) 0.0370(17) 0.0023(11) -0.0127(13) -0.0089(13) C2 0.0312(16) 0.0343(16) 0.0345(17) 0.0015(13) -0.0094(13) -0.0121(14) C3 0.0403(19) 0.0439(19) 0.049(2) -0.0070(15) -0.0063(16) -0.0203(17) C4 0.046(2) 0.048(2) 0.055(2) -0.0165(17) -0.0026(18) -0.0152(19) C5 0.042(2) 0.063(2) 0.045(2) -0.0168(18) 0.0016(17) -0.015(2) C6 0.045(2) 0.056(2) 0.040(2) -0.0031(17) -0.0061(16) -0.0220(18) C7 0.0342(17) 0.0421(18) 0.0356(18) -0.0022(14) -0.0110(14) -0.0143(15) C8 0.047(2) 0.048(2) 0.050(2) -0.0026(17) -0.0127(18) -0.0247(18) C9 0.0250(14) 0.0271(14) 0.0404(18) -0.0017(11) -0.0066(13) -0.0118(13) C10 0.0305(17) 0.061(2) 0.055(2) -0.0147(16) -0.0066(16) -0.008(2) C11 0.0368(19) 0.054(2) 0.045(2) -0.0106(16) -0.0113(16) -0.0013(18) C12 0.0251(15) 0.0356(17) 0.052(2) 0.0005(12) -0.0098(14) -0.0234(16) C13 0.0267(14) 0.0286(15) 0.0361(17) -0.0015(12) -0.0129(13) -0.0131(13) C14 0.0278(15) 0.0263(14) 0.0412(18) -0.0008(12) -0.0115(13) -0.0140(13) C15 0.0377(18) 0.0273(16) 0.060(2) -0.0044(13) -0.0153(16) -0.0172(16) C16 0.045(2) 0.0293(16) 0.064(2) 0.0041(14) -0.0206(18) -0.0236(17) C17 0.0334(17) 0.0384(18) 0.060(2) 0.0063(14) -0.0105(16) -0.0251(17) C18 0.0278(16) 0.0349(17) 0.053(2) -0.0021(13) -0.0063(15) -0.0185(16) C19 0.0290(15) 0.0249(14) 0.0373(17) -0.0006(11) -0.0110(13) -0.0133(13) 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' Cd Cd -0.8075 1.2024 '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' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N3 Cd1 N1 . . 93.26(9) y N3 Cd1 O1 . . 145.11(9) y N1 Cd1 O1 . . 83.65(9) y N3 Cd1 O2 . . 93.14(9) y N1 Cd1 O2 . . 90.98(9) y O1 Cd1 O2 . . 52.34(8) y N3 Cd1 Cl1 . 2_656 110.50(7) y N1 Cd1 Cl1 . 2_656 92.18(7) y O1 Cd1 Cl1 . 2_656 104.36(7) y O2 Cd1 Cl1 . 2_656 155.92(6) y N3 Cd1 Cl1 . . 96.35(7) y N1 Cd1 Cl1 . . 170.33(7) y O1 Cd1 Cl1 . . 89.04(7) y O2 Cd1 Cl1 . . 89.54(6) y Cl1 Cd1 Cl1 2_656 . 83.49(3) y N3 Cd1 C1 . . 119.75(9) ? N1 Cd1 C1 . . 86.69(9) ? O1 Cd1 C1 . . 25.56(8) ? O2 Cd1 C1 . . 26.78(8) ? Cl1 Cd1 C1 2_656 . 129.73(7) ? Cl1 Cd1 C1 . . 89.44(6) ? Cd1 Cl1 Cd1 2_656 . 96.51(3) ? C1 O1 Cd1 . . 96.5(2) ? C1 O2 Cd1 . . 87.9(2) ? C8 O3 H3A . . 109.5 ? C9 N1 C10 . . 105.2(3) ? C9 N1 Cd1 . . 129.7(2) ? C10 N1 Cd1 . . 124.7(2) ? C9 N2 C11 . . 106.9(3) ? C9 N2 C12 . . 126.7(3) ? C11 N2 C12 . . 126.3(3) ? C13 N3 C19 . . 105.4(2) ? C13 N3 Cd1 . . 130.38(19) ? C19 N3 Cd1 . . 123.57(18) ? C13 N4 C14 . . 107.7(2) ? C13 N4 H4A . . 126.1 ? C14 N4 H4A . . 126.1 ? O1 C1 O2 . . 123.2(3) ? O1 C1 C2 . . 117.6(3) ? O2 C1 C2 . . 119.1(3) ? O1 C1 Cd1 . . 57.90(17) ? O2 C1 Cd1 . . 65.35(18) ? C2 C1 Cd1 . . 175.0(2) ? C3 C2 C7 . . 118.0(3) ? C3 C2 C1 . . 113.3(3) ? C7 C2 C1 . . 128.7(3) ? C4 C3 C2 . . 122.4(3) ? C4 C3 H3 . . 118.8 ? C2 C3 H3 . . 118.8 ? C3 C4 C5 . . 119.6(4) ? C3 C4 H4 . . 120.2 ? C5 C4 H4 . . 120.2 ? C6 C5 C4 . . 120.0(4) ? C6 C5 H5 . . 120.0 ? C4 C5 H5 . . 120.0 ? C5 C6 C7 . . 121.8(4) ? C5 C6 H6 . . 119.1 ? C7 C6 H6 . . 119.1 ? C6 C7 C2 . . 118.1(3) ? C6 C7 C8 . . 112.8(3) ? C2 C7 C8 . . 129.0(3) ? O4 C8 O3 . . 119.6(3) ? O4 C8 C7 . . 119.5(4) ? O3 C8 C7 . . 120.9(3) ? N1 C9 N2 . . 111.6(3) ? N1 C9 H9 . . 124.2 ? N2 C9 H9 . . 124.2 ? C11 C10 N1 . . 110.2(3) ? C11 C10 H10 . . 124.9 ? N1 C10 H10 . . 124.9 ? C10 C11 N2 . . 106.0(3) ? C10 C11 H11 . . 127.0 ? N2 C11 H11 . . 127.0 ? N2 C12 C13 . 1_455 113.8(2) ? N2 C12 H12A . . 108.8 ? C13 C12 H12A 1_455 . 108.8 ? N2 C12 H12B . . 108.8 ? C13 C12 H12B 1_455 . 108.8 ? H12A C12 H12B . . 107.7 ? N3 C13 N4 . . 112.2(3) ? N3 C13 C12 . 1_655 123.6(3) ? N4 C13 C12 . 1_655 124.1(3) ? N4 C14 C19 . . 105.4(2) ? N4 C14 C15 . . 132.0(3) ? C19 C14 C15 . . 122.6(3) ? C16 C15 C14 . . 116.6(3) ? C16 C15 H15 . . 121.7 ? C14 C15 H15 . . 121.7 ? C15 C16 C17 . . 121.6(3) ? C15 C16 H16 . . 119.2 ? C17 C16 H16 . . 119.2 ? C18 C17 C16 . . 121.5(3) ? C18 C17 H17 . . 119.3 ? C16 C17 H17 . . 119.3 ? C17 C18 C19 . . 117.6(3) ? C17 C18 H18 . . 121.2 ? C19 C18 H18 . . 121.2 ? C14 C19 C18 . . 120.1(3) ? C14 C19 N3 . . 109.2(2) ? C18 C19 N3 . . 130.7(3) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cd1 N3 . 2.266(2) y Cd1 N1 . 2.306(3) y Cd1 O1 . 2.350(3) y Cd1 O2 . 2.506(3) y Cd1 Cl1 2_656 2.5551(10) y Cd1 Cl1 . 2.6605(13) y Cd1 C1 . 2.756(3) ? Cl1 Cd1 2_656 2.5550(10) ? O1 C1 . 1.197(4) ? O2 C1 . 1.242(4) ? O3 C8 . 1.294(4) ? O3 H3A . 0.8200 ? O4 C8 . 1.211(4) ? N1 C9 . 1.315(4) ? N1 C10 . 1.359(5) ? N2 C9 . 1.332(4) ? N2 C11 . 1.366(4) ? N2 C12 . 1.459(4) ? N3 C13 . 1.316(4) ? N3 C19 . 1.400(3) ? N4 C13 . 1.349(4) ? N4 C14 . 1.383(4) ? N4 H4A . 0.8600 ? C1 C2 . 1.553(4) ? C2 C3 . 1.404(4) ? C2 C7 . 1.412(4) ? C3 C4 . 1.364(5) ? C3 H3 . 0.9300 ? C4 C5 . 1.374(5) ? C4 H4 . 0.9300 ? C5 C6 . 1.370(5) ? C5 H5 . 0.9300 ? C6 C7 . 1.404(5) ? C6 H6 . 0.9300 ? C7 C8 . 1.533(5) ? C9 H9 . 0.9300 ? C10 C11 . 1.343(5) ? C10 H10 . 0.9300 ? C11 H11 . 0.9300 ? C12 C13 1_455 1.492(4) ? C12 H12A . 0.9700 ? C12 H12B . 0.9700 ? C13 C12 1_655 1.492(4) ? C14 C19 . 1.385(4) ? C14 C15 . 1.389(4) ? C15 C16 . 1.372(5) ? C15 H15 . 0.9300 ? C16 C17 . 1.394(5) ? C16 H16 . 0.9300 ? C17 C18 . 1.377(4) ? C17 H17 . 0.9300 ? C18 C19 . 1.392(4) ? C18 H18 . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O3 H3A O2 . 0.82 1.62 2.436(3) 179 N4 H4A O3 2_666 0.86 2.17 2.931(4) 147 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_4 _geom_torsion Cd1 O1 C1 O2 . -1.1(3) Cd1 O1 C1 C2 . 177.5(2) Cd1 O2 C1 O1 . 1.0(3) Cd1 O2 C1 C2 . -177.5(2) O1 C1 C2 C3 . -0.6(4) O2 C1 C2 C3 . 178.0(3) O1 C1 C2 C7 . 179.4(3) O2 C1 C2 C7 . -2.0(5) C7 C2 C3 C4 . -0.2(5) C1 C2 C3 C4 . 179.8(3) C2 C3 C4 C5 . -0.7(6) C3 C4 C5 C6 . 1.2(6) C4 C5 C6 C7 . -0.8(6) C5 C6 C7 C2 . -0.1(5) C5 C6 C7 C8 . -179.6(3) C3 C2 C7 C6 . 0.6(5) C1 C2 C7 C6 . -179.5(3) C3 C2 C7 C8 . -179.9(3) C1 C2 C7 C8 . 0.0(5) C6 C7 C8 O4 . 1.4(5) C2 C7 C8 O4 . -178.1(4) C6 C7 C8 O3 . -178.6(3) C2 C7 C8 O3 . 1.9(6) C10 N1 C9 N2 . -0.2(4) Cd1 N1 C9 N2 . -172.92(19) C11 N2 C9 N1 . 0.2(4) C12 N2 C9 N1 . 179.3(3) C9 N1 C10 C11 . 0.2(4) Cd1 N1 C10 C11 . 173.4(3) N1 C10 C11 N2 . -0.1(5) C9 N2 C11 C10 . 0.0(4) C12 N2 C11 C10 . -179.2(3) C9 N2 C12 C13 1_455 98.3(4) C11 N2 C12 C13 1_455 -82.7(4) C19 N3 C13 N4 . 0.9(3) Cd1 N3 C13 N4 . -170.2(2) C19 N3 C13 C12 1_655 -175.0(3) Cd1 N3 C13 C12 1_655 13.9(5) C14 N4 C13 N3 . -0.5(4) C14 N4 C13 C12 1_655 175.4(3) C13 N4 C14 C19 . -0.2(3) C13 N4 C14 C15 . -179.9(3) N4 C14 C15 C16 . 179.3(3) C19 C14 C15 C16 . -0.4(5) C14 C15 C16 C17 . -0.4(5) C15 C16 C17 C18 . 1.2(6) C16 C17 C18 C19 . -1.0(5) N4 C14 C19 C18 . -179.2(3) C15 C14 C19 C18 . 0.6(5) N4 C14 C19 N3 . 0.7(3) C15 C14 C19 N3 . -179.5(3) C17 C18 C19 C14 . 0.1(5) C17 C18 C19 N3 . -179.8(3) C13 N3 C19 C14 . -1.0(3) Cd1 N3 C19 C14 . 170.8(2) C13 N3 C19 C18 . 178.9(3) Cd1 N3 C19 C18 . -9.3(5) _cod_database_fobs_code 2021622