#------------------------------------------------------------------------------ #$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $ #$Revision: 292001 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312518.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_2312518 loop_ _publ_author_name 'Abrahams, Brendan F.' 'Commons, Christopher J.' 'Hudson, Timothy A.' 'Sanchez-Arlt, Robin' _publ_section_title ; Supramolecular hydrogen-bonded networks formed from copper(II) carboxylate dimers. ; _journal_coeditor_code JX3083 _journal_issue 6 _journal_name_full 'Acta crystallographica. Section C, Structural chemistry' _journal_paper_doi 10.1107/S2053229624004534 _journal_volume 80 _journal_year 2024 _chemical_formula_iupac '[Cu2 (C7 H5 O3)3 (C2 H3 O2) (C4 H8 O2)], 3.5C4 H8 O2' _chemical_formula_moiety 'C27 H26 Cu2 O13, 3.5(C4 H8 O2)' _chemical_formula_sum 'C41 H54 Cu2 O20' _chemical_formula_weight 993.92 _chemical_name_systematic ; (\m-Acetato)(dioxane)tris(\m-4-hydroxybenzoato)dicopper(II) dioxane 3.5-solvate ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 97.7020(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 19.4801(2) _cell_length_b 13.0774(2) _cell_length_c 34.5443(5) _cell_measurement_reflns_used 12029 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 76.9760 _cell_measurement_theta_min 2.5890 _cell_volume 8720.7(2) _computing_cell_refinement ; CrysAlis PRO (Rigaku OD, 2018) ; _computing_data_collection ; CrysAlis PRO (Rigaku OD, 2018) ; _computing_data_reduction ; CrysAlis PRO (Rigaku OD, 2018) ; _computing_molecular_graphics ; OLEX2 (Dolomanov et al., 2009) ; _computing_publication_material ; OLEX2 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018 (Sheldrick, 2015b) ; _computing_structure_solution ; SHELXT2014 (Sheldrick, 2015a) ; _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku XtaLAB Synergy Dualflex diffractometer with a HyPix detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0712 _diffrn_reflns_av_unetI/netI 0.0538 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 37963 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 78.064 _diffrn_reflns_theta_min 4.083 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.903 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.76352 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2018) ; _exptl_crystal_colour 'clear light blue' _exptl_crystal_density_diffrn 1.514 _exptl_crystal_description irregular _exptl_crystal_F_000 4144 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.089 _exptl_crystal_size_min 0.055 _refine_diff_density_max 1.116 _refine_diff_density_min -1.244 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.091 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 436 _refine_ls_number_reflns 9032 _refine_ls_number_restraints 16 _refine_ls_restrained_S_all 1.104 _refine_ls_R_factor_all 0.0789 _refine_ls_R_factor_gt 0.0649 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+18.8122P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1813 _refine_ls_wR_factor_ref 0.1913 _reflns_number_gt 6906 _reflns_number_total 9032 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jx3083.cif _cod_data_source_block compound_10 _cod_database_code 2312518 _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 0.638 _shelx_estimated_absorpt_t_max 0.903 _shelx_hkl_file ; 0 0 2 405.80 25.50 0 0 4 2655.95 166.22 0 0 6 1272.14 79.91 0 0 8 13.25 1.75 0 0 10 -0.48 1.45 0 0 12 1.42 1.51 0 0 14 193.71 13.22 0 0 16 229.12 14.70 0 0 16 234.23 15.74 0 0 18 1750.70 105.18 0 0 18 1636.98 103.99 0 0 20 1.31 0.94 0 0 20 2.30 1.94 0 0 22 359.74 23.22 0 0 22 373.57 24.72 0 0 24 563.27 35.19 0 0 24 572.72 36.82 0 0 24 511.62 33.35 0 0 24 500.12 34.56 0 0 24 527.25 33.37 0 0 26 14.84 3.20 0 0 26 14.76 2.10 0 0 26 19.61 2.13 0 0 26 15.14 2.02 0 0 26 20.15 4.18 0 0 28 296.01 22.62 0 0 28 266.71 18.35 0 0 28 289.70 18.47 0 0 28 279.51 20.17 0 0 28 301.27 20.64 0 0 30 18.01 2.43 0 0 30 15.62 7.06 0 0 30 15.91 4.77 0 0 30 19.75 3.67 0 0 30 15.67 2.29 0 0 32 280.46 21.18 0 0 32 279.88 18.77 0 0 32 276.00 22.86 0 0 32 297.78 19.00 0 0 32 281.66 20.84 0 0 34 26.92 3.14 0 0 34 33.33 5.71 0 0 34 36.36 8.37 0 0 34 26.33 2.97 0 0 36 134.61 11.62 0 0 36 126.62 13.46 0 0 36 136.91 9.58 0 0 38 165.43 11.40 0 0 38 170.57 13.20 0 0 40 25.39 4.31 0 0 40 17.64 6.74 0 -1 -1 1876.75 118.92 0 -1 1 2024.99 119.59 0 -1 3 3143.84 197.93 0 -1 3 3075.91 197.21 0 -1 -3 3180.35 197.09 0 -1 3 3168.70 197.09 0 -1 -5 254.62 15.86 0 -1 5 257.52 15.85 0 1 5 237.60 16.23 0 -1 5 274.83 16.10 0 -1 5 231.37 15.89 0 1 7 9761.13 600.81 0 -1 7 9999.00 600.70 0 -1 7 9518.24 600.33 0 -1 7 9501.00 600.38 0 1 9 240.34 16.08 0 -1 9 252.93 15.94 0 -1 9 231.28 15.42 0 -1 9 261.09 15.52 0 -1 11 107.22 7.29 0 -1 11 101.25 6.54 0 1 11 98.30 7.39 0 1 13 64.52 5.24 0 -1 13 63.84 5.13 0 -1 15 762.86 45.56 0 1 15 729.16 45.58 0 -1 15 698.76 44.59 0 1 15 702.16 44.57 0 1 17 1735.56 107.34 0 -1 17 1654.85 107.35 0 1 17 1790.75 108.50 0 -1 17 1781.73 108.49 0 1 19 78.70 5.15 0 -1 19 70.20 6.38 0 1 19 74.06 6.43 0 -1 19 72.09 5.16 0 -1 21 546.62 34.98 0 1 21 550.82 34.96 0 -1 21 513.67 33.50 0 1 21 531.17 33.48 0 1 23 28.53 2.67 0 -1 23 26.80 6.57 0 1 23 39.77 7.12 0 1 23 35.38 2.70 0 -1 23 35.56 4.38 0 1 23 30.42 4.23 0 -1 23 28.97 2.64 0 1 23 32.38 4.04 0 -1 23 32.26 4.18 0 -1 23 30.47 2.71 0 -1 25 298.37 19.14 0 -1 25 295.40 19.04 0 -1 25 279.82 19.14 0 1 25 321.55 23.03 0 -1 25 275.97 20.34 0 -1 25 277.15 19.36 0 1 25 317.31 20.99 0 1 25 288.79 19.02 0 -1 25 332.00 22.76 0 1 25 303.15 19.06 0 1 25 293.64 20.42 0 -1 25 304.95 20.96 0 1 27 65.93 4.66 0 1 27 64.24 6.56 0 -1 27 62.99 4.78 0 -1 27 58.89 4.96 0 -1 27 47.23 8.63 0 -1 27 56.16 4.55 0 1 27 72.00 9.59 0 -1 27 52.12 6.37 0 -1 27 59.39 6.47 0 1 27 57.78 4.61 0 1 27 59.93 6.62 0 -1 27 57.61 4.72 0 1 29 181.11 14.44 0 1 29 180.06 14.24 0 -1 29 180.57 12.28 0 -1 29 195.54 16.67 0 1 29 215.82 17.44 0 -1 29 175.44 12.38 0 1 29 181.10 12.29 0 -1 29 188.03 14.63 0 1 29 192.96 12.36 0 -1 29 168.72 12.54 0 -1 29 174.63 14.31 0 -1 29 190.89 12.51 0 1 31 318.64 22.46 0 -1 31 298.33 20.13 0 -1 31 324.21 22.29 0 -1 31 284.34 20.18 0 1 31 368.23 25.35 0 -1 31 333.67 24.70 0 1 31 337.04 20.32 0 -1 31 323.87 20.41 0 1 31 287.25 20.04 0 1 31 303.77 22.06 0 1 33 24.92 7.93 0 1 33 26.72 5.97 0 1 33 25.55 4.61 0 -1 33 24.68 5.54 0 1 33 33.39 3.32 0 -1 33 33.68 3.23 0 -1 33 27.87 3.16 0 -1 33 36.81 3.46 0 -1 33 40.39 8.20 0 1 35 258.63 19.49 0 1 35 258.00 17.68 0 -1 35 265.38 17.51 0 -1 35 290.22 20.13 0 1 35 274.15 21.90 0 -1 35 278.32 21.51 0 -1 35 267.81 17.81 0 1 37 8.69 6.90 0 -1 37 2.20 4.39 0 1 37 15.33 4.50 0 -1 37 8.18 2.01 0 1 37 14.73 2.18 0 -1 39 119.95 12.60 0 1 39 120.85 10.32 0 -1 39 157.80 11.38 0 1 39 128.23 8.98 0 1 41 30.85 6.60 0 -1 41 21.24 3.94 0 -2 0 2786.83 174.44 0 -2 2 51.86 5.70 0 -2 -2 54.25 3.76 0 -2 -4 2862.75 179.07 0 -2 4 2858.60 179.06 0 -2 6 13.89 1.37 0 -2 -6 12.13 1.34 0 2 6 12.07 2.41 0 2 8 558.78 35.88 0 -2 8 498.16 35.19 0 -2 8 578.39 35.60 0 -2 8 585.31 35.20 0 -2 -8 581.32 35.23 0 -2 10 799.97 46.88 0 -2 10 780.04 47.40 0 -2 10 692.60 46.73 0 2 10 781.60 47.64 0 2 12 86.39 6.76 0 -2 12 84.07 5.79 0 -2 12 95.59 6.59 0 -2 14 2075.50 117.56 0 -2 14 1778.29 116.52 0 2 14 2020.02 117.68 0 -2 16 366.63 24.87 0 2 16 386.38 23.82 0 -2 16 360.41 23.89 0 2 16 398.80 25.11 0 2 18 983.96 60.60 0 -2 18 912.15 60.66 0 -2 18 999.34 61.93 0 2 18 1044.71 62.06 0 -2 20 823.44 54.62 0 2 20 899.93 54.56 0 -2 20 849.11 56.09 0 2 20 897.46 56.06 0 -2 22 471.70 30.81 0 -2 22 455.45 31.89 0 2 22 499.15 32.50 0 -2 22 505.55 32.57 0 2 22 453.82 33.88 0 -2 22 486.12 30.96 0 2 22 502.55 30.83 0 -2 24 415.24 28.89 0 -2 24 414.14 28.03 0 -2 24 476.49 30.86 0 -2 24 444.11 27.67 0 -2 24 435.19 29.54 0 2 24 413.23 28.89 0 -2 24 439.43 27.87 0 2 24 392.49 27.61 0 2 24 451.76 29.55 0 -2 24 430.09 27.78 0 2 24 472.89 27.68 0 -2 26 47.65 5.47 0 2 26 38.09 3.45 0 -2 26 38.97 3.67 0 -2 26 37.20 3.84 0 2 26 39.64 5.00 0 -2 26 34.04 5.40 0 2 26 47.40 5.32 0 -2 26 42.57 7.36 0 -2 26 39.45 3.65 0 -2 26 48.16 3.55 0 2 26 45.44 3.51 0 -2 28 314.49 24.99 0 2 28 357.39 23.73 0 -2 28 327.83 21.72 0 -2 28 310.49 23.32 0 2 28 303.78 21.40 0 -2 28 332.54 21.72 0 -2 28 350.42 21.56 0 2 28 317.71 23.07 0 2 28 363.75 21.59 0 -2 28 315.96 21.84 0 -2 30 7.19 4.35 0 2 30 7.05 2.81 0 2 30 10.30 1.90 0 -2 30 16.14 6.60 0 -2 30 8.37 2.13 0 2 30 8.19 3.99 0 -2 30 6.16 2.08 0 -2 30 7.94 2.25 0 -2 30 5.79 1.75 0 2 32 200.24 16.91 0 2 32 232.76 17.54 0 -2 32 243.71 19.43 0 -2 32 225.56 15.36 0 -2 32 229.47 18.09 0 -2 32 220.30 15.57 0 2 32 249.42 15.47 0 -2 32 235.98 15.68 0 2 34 104.85 7.32 0 -2 34 99.53 7.40 0 -2 34 96.36 7.17 0 2 34 102.75 9.16 0 -2 34 111.30 9.71 0 -2 34 88.01 7.22 0 -2 36 143.33 10.71 0 2 36 87.16 9.31 0 -2 36 131.98 7.92 0 -2 36 70.64 11.88 0 -2 36 108.22 8.03 0 2 36 100.82 7.80 0 2 36 81.13 11.65 0 -2 38 94.95 9.61 0 2 38 116.49 7.92 0 -2 40 19.20 4.25 0 2 40 0.52 6.87 0 2 42 35.80 5.82 0 -3 1 728.14 45.25 0 -3 -1 703.70 45.24 0 -3 3 9827.69 609.54 0 -3 -3 9693.18 607.59 0 -3 -5 16.44 1.92 0 -3 5 19.50 2.03 0 -3 7 2.29 1.02 0 -3 -7 1.21 1.06 0 -3 9 102.62 6.57 0 3 9 98.62 7.64 0 -3 9 87.25 6.61 0 -3 -9 92.75 6.57 0 -3 -11 160.91 10.62 0 -3 11 144.12 10.42 0 3 11 175.70 11.74 0 -3 11 176.70 10.62 0 3 13 1052.20 65.71 0 -3 13 1017.16 64.69 0 -3 15 519.70 33.12 0 -3 15 515.12 33.19 0 3 15 555.64 34.44 0 3 17 750.35 46.18 0 -3 17 704.06 45.96 0 -3 17 697.53 44.81 0 -3 19 114.88 8.08 0 3 19 129.14 9.63 0 -3 21 2005.14 131.10 0 -3 21 2014.69 130.34 0 3 21 2243.54 132.03 0 -3 21 2011.64 130.34 0 3 21 1918.41 132.80 0 -3 21 2063.53 130.16 0 3 21 2194.88 130.16 0 3 23 12.27 3.35 0 3 23 6.30 1.44 0 -3 23 7.48 1.78 0 -3 23 5.18 1.36 0 -3 23 9.71 5.30 0 -3 23 6.38 1.60 0 3 23 11.49 6.20 0 3 23 6.49 2.71 0 -3 23 4.84 1.95 0 3 25 861.04 52.26 0 3 25 842.13 50.15 0 -3 25 793.39 52.94 0 -3 25 822.81 50.14 0 -3 25 777.80 50.37 0 3 25 853.69 54.19 0 -3 25 745.53 50.33 0 3 25 738.07 51.30 0 -3 25 726.08 50.51 0 -3 27 289.54 21.21 0 3 27 300.61 17.92 0 -3 27 269.66 17.86 0 3 27 260.21 19.36 0 -3 27 255.60 18.08 0 3 27 299.05 20.08 0 3 27 278.76 22.32 0 -3 27 258.90 18.27 0 -3 27 263.19 18.11 0 3 29 254.02 19.25 0 -3 29 243.92 17.51 0 3 29 227.12 18.60 0 -3 29 275.11 17.27 0 -3 29 230.90 20.28 0 -3 29 258.77 17.50 0 -3 29 250.98 17.43 0 3 29 288.21 17.24 0 3 29 276.19 22.09 0 -3 31 144.87 11.16 0 3 31 159.31 12.77 0 3 31 179.07 16.13 0 3 31 179.78 11.05 0 -3 31 143.89 11.17 0 -3 31 165.03 10.99 0 -3 31 149.50 11.22 0 3 31 180.29 13.29 0 -3 33 17.54 2.93 0 3 33 6.16 4.17 0 3 33 28.85 8.11 0 3 33 17.47 2.30 0 -3 33 12.56 2.32 0 -3 33 17.41 2.79 0 -3 33 20.24 5.99 0 -3 33 14.92 2.35 0 -3 33 20.96 7.73 0 -3 35 161.27 13.22 0 3 35 151.69 12.35 0 -3 35 142.88 10.99 0 -3 35 114.29 14.12 0 -3 35 185.05 11.00 0 -3 35 146.00 11.04 0 3 35 174.09 10.98 0 -3 37 6.26 1.78 0 3 37 2.86 1.54 0 3 39 36.63 3.20 0 -3 39 34.48 5.23 0 -3 41 4.28 2.86 0 -4 0 412.62 26.54 0 -4 -2 8.52 1.67 0 -4 2 9.42 5.83 0 -4 4 4852.30 296.46 0 -4 4 4827.06 299.32 0 -4 -4 4598.51 296.45 0 -4 -6 299.10 19.40 0 -4 6 296.04 19.35 0 -4 -8 52.84 4.23 0 -4 8 53.23 4.19 0 -4 10 462.68 28.62 0 4 10 423.81 29.58 0 -4 -10 436.06 28.66 0 -4 12 9.89 1.60 0 -4 12 13.29 1.86 0 4 12 12.21 3.02 0 -4 -12 12.66 1.80 0 4 14 1439.27 82.30 0 -4 14 1191.49 80.59 0 -4 14 1365.92 80.91 0 -4 16 8.06 1.56 0 4 16 11.39 3.03 0 -4 16 10.43 1.50 0 4 18 1463.26 86.65 0 -4 18 1315.28 84.92 0 4 20 443.54 32.27 0 -4 20 438.58 29.55 0 4 20 523.41 31.47 0 -4 20 435.85 30.20 0 -4 20 478.90 29.52 0 -4 22 684.29 44.17 0 4 22 765.98 45.93 0 4 22 739.32 47.18 0 -4 22 693.17 43.93 0 -4 22 681.58 44.83 0 -4 22 658.76 43.92 0 4 24 458.27 33.76 0 4 24 519.86 36.58 0 -4 24 498.38 32.99 0 -4 24 509.38 33.18 0 -4 24 544.82 32.69 0 4 24 562.83 34.91 0 -4 24 473.75 33.96 0 -4 24 509.25 32.94 0 -4 26 75.71 5.18 0 4 26 68.27 5.12 0 -4 26 70.95 7.19 0 -4 26 67.91 5.55 0 -4 26 69.91 5.77 0 -4 26 61.20 5.53 0 4 26 87.03 11.15 0 4 26 57.93 6.82 0 4 26 53.73 6.55 0 4 28 511.18 38.69 0 -4 28 559.36 37.97 0 4 28 623.52 42.10 0 4 28 647.14 39.95 0 -4 28 517.53 37.78 0 -4 28 597.06 39.39 0 4 28 659.56 37.64 0 -4 28 569.29 37.88 0 -4 28 620.79 37.60 0 4 30 12.72 7.49 0 -4 30 5.37 2.40 0 -4 30 4.83 5.86 0 4 30 2.85 4.66 0 4 30 3.23 3.65 0 -4 30 8.75 1.87 0 -4 30 8.41 2.33 0 4 30 8.60 3.11 0 4 30 8.91 1.87 0 -4 30 10.78 4.86 0 -4 30 12.31 2.50 0 -4 32 215.83 15.91 0 4 32 199.86 16.85 0 -4 32 186.38 18.67 0 4 32 283.40 21.21 0 4 32 267.73 15.81 0 -4 32 254.73 15.74 0 -4 32 224.25 15.99 0 -4 34 102.14 6.78 0 -4 34 81.31 6.83 0 -4 34 78.66 7.02 0 4 34 103.38 6.81 0 4 34 71.13 11.16 0 4 36 52.85 8.89 0 4 36 54.95 4.46 0 -4 36 56.03 4.42 0 -4 38 29.38 2.75 0 4 38 29.07 2.74 0 4 40 6.62 5.85 0 4 42 13.38 3.66 0 -5 1 151.67 10.10 0 -5 -1 136.58 10.01 0 -5 1 156.58 13.93 0 -5 3 200.25 16.65 0 -5 -3 190.87 13.03 0 -5 -5 759.53 50.93 0 -5 5 789.14 54.50 0 -5 5 843.86 50.97 0 -5 7 1951.48 122.33 0 -5 -7 1931.99 122.36 0 -5 9 90.63 6.85 0 -5 -9 95.22 6.95 0 -5 11 2293.65 132.13 0 -5 -11 2202.32 132.19 0 -5 11 1905.36 131.60 0 5 11 2247.51 133.43 0 -5 -13 478.80 32.55 0 -5 13 451.01 32.14 0 -5 -13 533.55 31.98 0 5 13 568.20 34.14 0 -5 13 524.40 32.59 0 5 15 201.98 13.62 0 -5 15 160.30 11.66 0 -5 15 183.86 12.03 0 -5 17 486.62 32.10 0 -5 17 494.85 32.31 0 5 17 558.87 34.03 0 -5 19 60.34 4.77 0 -5 19 59.85 5.08 0 -5 19 61.90 4.43 0 -5 19 58.76 4.90 0 5 19 64.13 4.48 0 5 19 57.92 6.29 0 5 19 65.22 8.52 0 -5 19 56.66 5.53 0 -5 21 380.19 26.67 0 5 21 433.15 29.98 0 5 21 468.29 28.80 0 -5 21 409.54 26.90 0 -5 21 418.82 27.46 0 -5 21 414.98 26.32 0 -5 23 2.72 3.23 0 5 23 8.44 6.32 0 -5 23 4.52 2.17 0 -5 23 2.61 1.86 0 5 23 5.81 2.65 0 -5 25 321.46 21.33 0 -5 25 308.68 22.24 0 -5 25 296.50 21.11 0 5 25 324.39 22.97 0 -5 25 336.08 21.15 0 5 25 350.08 25.17 0 5 27 165.89 12.47 0 -5 27 149.28 10.58 0 -5 27 145.34 10.53 0 -5 27 139.91 10.65 0 -5 27 132.85 11.92 0 5 27 170.85 15.07 0 -5 29 52.52 5.49 0 -5 29 61.32 7.16 0 5 29 73.83 6.95 0 -5 29 66.48 5.06 0 5 29 67.50 4.99 0 5 29 63.06 9.64 0 -5 29 55.42 5.29 0 5 31 285.78 16.70 0 -5 31 260.78 16.67 0 -5 31 244.16 17.08 0 -5 31 219.19 16.85 0 -5 31 268.23 18.80 0 5 31 277.05 21.50 0 5 33 17.10 7.16 0 -5 33 20.50 2.44 0 -5 33 9.54 5.02 0 5 33 22.20 2.40 0 -5 33 9.91 2.98 0 -5 35 170.11 15.03 0 -5 35 210.28 13.33 0 -5 35 172.13 13.52 0 5 35 220.43 13.37 0 5 35 201.20 17.19 0 5 37 11.31 5.91 0 -5 37 7.74 1.63 0 5 37 8.21 1.55 0 -5 37 5.92 3.78 0 -5 39 35.00 2.80 0 -5 39 36.49 4.53 0 5 41 4.38 3.62 0 -6 0 2968.89 191.15 0 -6 0 2977.28 187.15 0 -6 -2 20.45 2.77 0 -6 2 15.96 7.07 0 -6 -4 1585.35 100.92 0 -6 4 1636.49 105.28 0 -6 6 263.48 23.01 0 -6 6 280.40 18.57 0 -6 -6 275.51 18.59 0 -6 8 648.60 40.54 0 -6 -8 607.10 40.55 0 -6 -10 826.57 53.80 0 -6 10 850.02 53.73 0 6 12 2.99 3.02 0 -6 -12 0.96 1.53 0 -6 12 1.43 1.43 0 -6 -14 161.17 12.48 0 -6 14 178.29 12.53 0 6 14 181.98 14.17 0 -6 -14 184.76 11.79 0 -6 16 55.23 5.00 0 6 16 67.50 6.82 0 -6 16 62.44 4.30 0 -6 16 62.65 4.63 0 -6 16 59.05 5.13 0 -6 16 52.94 4.78 0 -6 18 81.25 7.00 0 6 18 100.03 7.58 0 -6 18 100.13 7.36 0 6 18 96.79 10.19 0 -6 18 102.33 6.57 0 -6 18 79.22 7.41 0 -6 18 89.65 7.24 0 -6 18 99.51 6.90 0 6 18 99.51 9.00 0 6 20 19.08 3.79 0 6 20 21.72 3.23 0 6 20 28.41 6.22 0 -6 20 16.08 2.65 0 -6 20 20.68 2.12 0 6 20 22.90 2.25 0 -6 20 23.40 3.00 0 -6 20 24.13 3.58 0 -6 20 22.46 2.60 0 6 22 82.68 10.26 0 6 22 95.69 6.53 0 -6 22 90.80 6.91 0 -6 22 94.57 7.28 0 -6 22 96.04 6.49 0 -6 22 86.65 6.98 0 -6 22 82.04 7.70 0 6 22 83.98 8.56 0 6 22 88.53 7.45 0 6 24 179.59 14.84 0 -6 24 145.90 11.90 0 -6 24 163.79 10.52 0 6 24 158.45 12.68 0 -6 24 160.63 11.18 0 -6 24 133.47 10.83 0 -6 26 47.73 4.51 0 6 26 62.95 9.44 0 -6 26 42.54 5.84 0 6 26 48.44 5.94 0 6 28 182.70 14.38 0 -6 28 173.78 14.00 0 6 28 196.93 17.09 0 -6 30 24.60 5.06 0 -6 30 27.78 3.73 0 6 30 35.76 8.18 0 -6 32 113.84 9.33 0 6 32 145.22 8.90 0 -6 32 120.54 10.84 0 6 32 123.18 13.01 0 6 32 96.18 11.23 0 6 34 76.17 9.72 0 -6 34 59.94 7.24 0 -6 34 60.73 5.82 0 6 34 76.64 5.41 0 -6 34 76.87 5.50 0 -6 36 20.97 2.29 0 6 36 20.06 2.16 0 -6 36 14.37 4.18 0 6 36 26.20 6.28 0 -6 38 36.06 2.75 0 -6 38 20.16 3.96 0 6 40 -1.90 3.11 0 -7 1 562.96 35.19 0 -7 -1 529.85 35.17 0 -7 -1 515.73 39.60 0 -7 1 485.79 39.43 0 -7 -3 1334.35 84.04 0 -7 3 1257.10 88.94 0 -7 -5 7.28 2.23 0 -7 5 3.57 6.32 0 -7 5 9.91 2.24 0 -7 7 1930.30 131.42 0 -7 7 2009.59 126.10 0 -7 -7 1989.87 126.14 0 -7 9 156.93 11.09 0 -7 -9 143.36 11.12 0 7 11 313.97 22.74 0 -7 -11 308.15 21.20 0 -7 11 312.16 21.08 0 7 13 32.43 3.87 0 7 13 29.68 5.24 0 -7 -13 29.86 2.94 0 -7 13 37.43 2.74 0 -7 -13 27.96 3.72 0 7 15 64.88 7.36 0 -7 -15 65.13 5.16 0 -7 15 70.30 4.98 0 -7 15 72.41 5.12 0 -7 15 77.70 6.20 0 7 15 79.52 6.23 0 -7 15 64.01 5.23 0 7 17 38.85 6.59 0 -7 17 42.87 4.33 0 -7 17 38.80 3.81 0 -7 17 35.44 4.27 0 -7 17 48.72 3.45 0 7 17 43.39 5.82 0 7 17 50.79 4.77 0 7 19 36.48 4.64 0 7 19 35.80 5.28 0 -7 19 46.12 3.59 0 -7 19 38.55 4.65 0 7 19 39.58 7.19 0 -7 21 129.43 11.16 0 -7 21 136.47 10.40 0 7 21 152.50 12.56 0 7 21 153.46 13.84 0 -7 21 148.89 10.07 0 7 21 160.46 10.12 0 7 21 159.90 11.29 0 7 23 7.45 3.24 0 -7 23 8.96 1.75 0 -7 23 8.18 3.40 0 7 23 12.42 6.09 0 -7 23 14.68 2.81 0 7 23 12.70 3.19 0 7 23 9.83 1.92 0 7 25 181.09 14.70 0 7 25 207.95 16.28 0 -7 25 194.82 14.40 0 -7 25 173.12 15.19 0 7 25 239.17 13.98 0 -7 25 221.94 14.00 0 7 25 200.80 17.76 0 7 27 27.31 2.70 0 -7 27 24.69 2.66 0 7 27 21.80 4.01 0 -7 27 14.68 4.51 0 -7 27 20.75 3.40 0 -7 29 38.05 5.81 0 7 29 52.00 8.55 0 -7 29 49.15 4.08 0 -7 31 53.04 6.16 0 7 31 34.47 7.44 0 -7 33 0.65 2.35 0 -7 33 2.95 3.24 0 7 33 9.97 5.81 0 7 35 48.04 3.71 0 7 35 57.75 7.19 0 7 37 0.37 4.63 0 -7 37 3.31 2.45 0 -7 37 1.81 1.15 0 -7 39 15.74 1.44 0 -8 0 158.67 11.55 0 -8 0 125.58 15.98 0 -8 -2 0.77 2.16 0 -8 -2 5.99 7.48 0 -8 2 -6.15 7.86 0 -8 4 334.96 29.90 0 -8 -4 365.45 24.49 0 -8 6 229.12 22.99 0 -8 -6 241.85 17.46 0 -8 6 255.32 17.42 0 8 8 635.60 39.10 0 -8 8 575.60 39.50 0 -8 -8 581.59 39.56 0 -8 -10 1003.75 66.13 0 -8 10 1045.96 66.08 0 -8 -12 4.22 1.54 0 -8 -12 -0.85 1.88 0 -8 12 1.44 1.67 0 8 12 -2.24 2.65 0 -8 12 3.23 2.28 0 8 12 1.50 3.72 0 -8 12 4.53 1.21 0 -8 14 431.02 27.37 0 8 14 439.63 28.56 0 -8 14 442.65 27.60 0 -8 14 386.53 27.56 0 -8 14 414.68 28.77 0 8 14 439.88 30.67 0 -8 -14 461.40 27.76 0 -8 16 60.45 4.93 0 -8 -16 65.42 5.08 0 -8 16 48.55 5.97 0 8 16 70.89 6.23 0 -8 16 76.06 4.85 0 8 16 65.01 7.42 0 -8 16 59.85 5.23 0 8 18 81.94 8.66 0 8 18 94.49 7.47 0 -8 18 88.52 5.97 0 -8 18 77.07 6.92 0 -8 18 78.72 6.36 0 -8 18 80.36 7.08 0 8 20 33.76 6.73 0 -8 20 30.32 3.23 0 8 20 30.02 5.09 0 8 20 34.98 4.43 0 -8 20 30.67 4.23 0 -8 20 33.12 2.95 0 -8 20 36.07 3.75 0 8 20 36.53 3.09 0 8 22 49.93 8.04 0 8 22 61.28 6.86 0 -8 22 45.81 5.74 0 -8 22 61.35 4.61 0 8 22 65.77 4.74 0 -8 22 52.79 5.16 0 8 22 68.08 6.10 0 -8 24 68.16 6.00 0 8 24 60.38 7.13 0 -8 24 73.78 5.39 0 -8 24 55.04 6.46 0 8 24 67.43 6.60 0 8 24 63.70 9.21 0 8 24 82.98 5.43 0 8 26 43.75 3.54 0 -8 26 46.03 3.63 0 -8 26 32.66 4.06 0 8 26 34.47 4.43 0 -8 26 36.81 5.08 0 8 26 24.29 6.93 0 -8 28 164.54 12.10 0 -8 28 182.42 11.65 0 -8 28 126.44 12.69 0 8 28 150.62 14.91 0 8 28 191.64 11.67 0 -8 30 10.92 3.49 0 -8 30 7.64 1.78 0 8 30 8.35 1.64 0 8 30 8.52 5.69 0 -8 30 3.98 2.58 0 8 32 36.63 6.50 0 8 32 31.70 6.32 0 -8 32 31.80 4.54 0 -8 32 39.71 3.27 0 8 36 5.17 3.64 0 9 -1 88.71 6.74 0 -9 -1 71.44 7.17 0 -9 1 85.74 7.48 0 9 1 85.49 6.83 0 -9 -1 90.77 13.65 0 9 3 295.52 18.42 0 -9 3 238.12 24.77 0 9 -3 260.15 18.12 0 -9 -3 256.92 24.82 0 -9 -3 255.79 19.07 0 -9 5 9.92 7.75 0 9 -5 5.76 2.12 0 -9 5 4.62 2.27 0 -9 -5 8.90 2.71 0 -9 -5 -1.19 7.58 0 9 5 10.64 2.94 0 -9 7 317.65 23.23 0 -9 7 326.17 30.03 0 9 7 346.50 22.69 0 -9 -7 340.78 23.42 0 9 9 18.78 3.51 0 -9 -9 21.61 2.67 0 -9 9 20.74 3.47 0 -9 -9 20.05 3.63 0 -9 11 335.77 20.62 0 -9 -11 285.58 22.32 0 -9 11 289.52 20.78 0 -9 -11 333.26 21.12 0 -9 11 341.91 21.06 0 9 11 302.21 23.99 0 -9 11 328.75 22.46 0 -9 -13 177.13 15.15 0 9 13 242.47 15.37 0 -9 13 213.07 13.72 0 -9 13 229.26 14.12 0 -9 -13 213.21 14.16 0 -9 13 190.68 13.98 0 9 13 224.92 17.37 0 -9 13 188.05 15.35 0 -9 15 3.83 2.28 0 9 15 12.54 3.27 0 -9 15 5.44 1.38 0 -9 15 5.04 1.53 0 9 15 3.78 3.86 0 -9 15 2.94 1.79 0 -9 -15 7.36 1.76 0 9 17 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123.70 17.03 0 -10 -4 111.37 16.47 0 -10 -4 121.23 10.70 0 10 -4 129.67 9.63 0 10 6 212.53 14.43 0 -10 -6 184.37 21.15 0 -10 -6 214.45 13.68 0 -10 6 182.84 14.96 0 -10 -6 173.05 14.89 0 -10 6 170.57 21.32 0 -10 8 -4.30 7.95 0 10 8 -1.90 2.64 0 -10 8 1.09 2.24 0 -10 8 0.83 1.78 0 -10 -8 -0.44 1.83 0 -10 -8 -2.72 7.78 0 -10 -8 0.38 2.26 0 -10 -10 95.44 6.92 0 10 10 98.87 10.12 0 -10 10 88.98 6.20 0 10 10 94.32 7.87 0 -10 10 73.66 8.01 0 -10 10 90.97 6.83 0 -10 -10 79.71 8.04 0 -10 -12 4.46 1.86 0 -10 12 7.25 1.87 0 10 12 5.31 4.10 0 -10 12 3.28 2.61 0 -10 12 2.73 1.81 0 -10 12 4.54 1.31 0 -10 14 63.29 4.44 0 -10 14 50.25 4.77 0 -10 14 65.51 4.86 0 -10 14 48.28 5.90 0 10 14 45.62 7.05 0 10 14 77.18 6.64 0 -10 -14 52.60 4.93 0 -10 16 4.08 2.23 0 -10 16 5.53 1.35 0 10 16 3.20 3.17 0 -10 16 1.09 1.34 0 10 16 2.12 2.99 0 -10 -16 6.38 1.85 0 -10 16 2.86 1.96 0 -10 18 55.39 4.16 0 10 18 57.81 6.05 0 -10 18 53.91 4.65 0 -10 18 46.35 4.66 0 10 18 39.71 6.23 0 10 20 81.76 7.29 0 10 20 78.78 5.68 0 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6 26 98.22 6.52 6 6 26 80.80 11.44 6 6 28 2.95 1.47 6 -6 28 -0.33 1.78 6 6 28 -2.97 6.77 6 -6 28 0.83 3.76 6 6 30 41.58 7.91 6 -6 30 41.33 5.90 6 -6 30 40.73 3.57 6 6 30 37.77 3.52 6 6 32 18.60 2.28 6 -6 32 20.24 2.45 6 -6 34 2.54 1.49 6 6 34 4.49 1.31 6 6 34 2.19 5.10 6 6 36 6.01 3.90 -6 -7 37 2.04 1.49 -6 7 37 6.20 3.66 -6 -7 35 6.29 1.90 -6 -7 35 7.37 1.23 -6 7 35 12.31 5.31 -6 -7 33 67.67 4.88 -6 7 33 79.99 8.55 -6 7 33 64.91 9.08 -6 7 33 65.87 4.81 -6 7 31 2.72 1.21 -6 -7 31 4.06 3.15 -6 7 31 3.00 2.01 -6 7 31 5.11 5.82 -6 -7 31 1.93 1.21 -6 7 31 -1.77 6.43 -6 -7 29 83.36 6.61 -6 7 29 50.80 8.12 -6 -7 29 78.07 5.39 -6 7 29 75.85 6.25 -6 -7 29 73.39 5.96 -6 -7 29 56.54 6.86 -6 7 29 74.75 5.32 -6 7 29 61.08 10.45 -6 7 29 64.70 9.93 -6 -7 27 0.27 3.33 -6 -7 27 2.87 1.41 -6 -7 27 5.19 2.15 -6 7 27 -1.38 7.65 -6 7 27 3.15 2.48 -6 7 27 -1.28 7.03 -6 7 27 2.69 1.25 -6 7 25 17.17 2.05 -6 -7 25 13.84 3.86 -6 -7 25 17.48 2.09 -6 -7 25 16.61 2.59 -6 7 25 17.43 7.44 -6 -7 23 -1.82 3.06 -6 -7 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15 55.04 4.16 8 7 15 53.39 4.10 8 7 15 52.64 5.50 8 -7 17 23.31 3.72 8 7 17 18.68 3.61 8 7 17 18.78 3.77 8 -7 17 22.46 3.04 8 -7 17 20.57 2.15 8 -7 17 15.08 2.79 8 7 17 18.83 2.04 8 7 19 1.00 1.21 8 -7 19 3.20 2.86 8 7 19 4.95 2.54 8 -7 19 -0.53 1.96 8 -7 19 -0.38 1.26 8 -7 19 -2.01 1.70 8 -7 21 41.89 5.16 8 -7 21 46.22 3.86 8 7 21 44.09 4.41 8 -7 21 39.74 4.25 8 -7 21 42.01 3.61 8 7 21 43.41 3.60 8 7 23 0.30 1.27 8 7 23 0.27 3.20 8 -7 23 -0.25 3.13 8 7 23 -2.98 3.32 8 -7 23 1.39 1.41 8 7 23 7.21 6.82 8 -7 23 1.58 1.40 8 -7 25 66.84 6.59 8 7 25 63.08 5.06 8 -7 25 70.61 5.10 8 7 25 68.70 10.00 8 -7 27 25.50 4.77 8 7 27 34.15 3.07 8 -7 27 34.99 3.07 8 7 27 36.94 7.94 8 -7 29 37.69 3.25 8 -7 29 35.76 4.95 8 7 29 39.00 3.27 8 7 29 41.95 7.45 8 -7 31 43.62 5.01 8 7 31 44.41 3.55 8 7 31 54.11 7.07 8 -7 33 2.13 2.25 8 7 33 -0.25 3.67 -8 -8 34 26.20 2.65 -8 8 34 23.76 4.89 -8 -8 32 79.93 5.76 -8 -8 32 85.60 5.23 -8 8 32 63.34 5.04 -8 8 32 86.11 8.74 -8 8 32 80.82 5.74 -8 8 30 0.37 4.24 -8 -8 30 2.19 1.85 -8 -8 30 2.34 1.14 -8 8 30 4.81 2.21 -8 8 30 9.49 6.11 -8 8 30 3.34 1.05 -8 8 28 55.09 7.86 -8 8 28 55.20 9.05 -8 -8 28 57.30 4.87 -8 -8 28 57.09 4.33 -8 8 28 59.77 4.26 -8 8 28 56.32 5.31 -8 8 26 -3.20 5.40 -8 -8 26 -0.12 1.71 -8 -8 26 0.58 1.15 -8 8 26 -0.32 1.12 -8 -8 24 76.04 6.36 -8 8 24 89.53 6.17 -8 -8 24 90.43 6.17 -8 -8 24 87.99 7.32 -8 8 22 23.83 8.25 -8 -8 22 22.32 2.78 -8 8 22 21.17 4.52 -8 -8 22 22.23 3.85 -8 -8 22 29.24 2.55 -8 -8 20 7.33 1.50 -8 8 20 4.21 3.03 -8 -8 20 5.44 1.73 -8 -8 20 8.26 2.76 -8 8 20 0.66 6.64 -8 8 18 188.30 16.72 -8 -8 18 206.17 14.58 -8 -8 18 213.24 13.75 -8 8 18 183.03 18.12 -8 8 16 20.19 7.55 -8 -8 16 10.77 3.71 -8 8 16 10.19 4.13 -8 -8 16 12.36 2.22 -8 -8 16 16.39 1.95 -8 -8 16 15.89 3.19 -8 -8 14 225.64 15.17 -8 8 14 206.00 17.68 -8 -8 14 215.86 14.70 8 -8 -14 216.95 15.46 -8 -8 14 223.61 14.15 -8 8 14 168.38 17.72 -8 -8 14 173.75 17.70 -8 -8 12 -0.66 3.65 -8 8 12 3.35 3.38 8 8 -12 0.96 2.20 -8 8 12 0.59 3.79 -8 -8 12 0.47 1.85 -8 -8 12 1.16 1.08 -8 8 12 1.72 5.92 8 -8 -12 -1.66 1.82 -8 8 10 425.87 31.85 8 -8 -10 497.59 30.02 -8 8 10 380.34 29.61 -8 -8 10 500.56 29.14 8 8 -10 385.21 29.14 -8 -8 10 454.74 28.29 -8 8 10 391.15 31.59 -8 -8 10 500.24 33.26 8 -8 -8 286.98 18.95 -8 8 8 264.04 18.75 -8 -8 8 314.09 18.12 -8 8 8 256.46 20.64 -8 -8 8 274.69 21.75 -8 -8 6 124.69 11.97 8 -8 -6 116.78 8.98 -8 8 6 100.77 8.81 -8 -8 6 117.57 8.24 8 8 -6 88.43 8.33 -8 8 6 118.38 10.93 8 -8 -4 438.90 26.18 8 -8 -4 429.75 32.40 -8 -8 4 409.32 30.71 -8 8 4 374.87 25.61 -8 -8 4 384.98 25.10 8 8 -4 330.26 25.27 8 -8 -2 25.75 7.69 -8 -8 2 22.65 6.40 -8 8 2 19.98 3.59 8 8 -2 15.96 3.31 8 -8 -2 29.33 3.64 8 -8 0 494.18 30.81 8 -8 0 508.48 37.02 -8 -8 0 420.73 34.23 -8 8 0 433.83 30.07 -8 -8 0 463.75 29.78 8 8 0 438.67 30.14 8 -8 2 1.05 5.91 8 8 2 3.48 1.70 -8 -8 -2 7.51 4.97 8 8 2 0.90 2.56 8 -8 2 2.62 2.01 -8 -8 -2 2.31 2.17 8 -8 2 3.96 1.91 8 8 2 2.05 2.03 8 -8 4 526.60 39.91 8 8 4 534.18 33.26 -8 -8 -4 510.54 33.42 8 -8 4 545.19 33.40 8 8 4 560.79 34.01 8 8 4 431.44 33.40 8 -8 6 180.11 13.10 8 8 6 175.67 12.05 8 -8 6 158.51 17.57 -8 -8 -6 167.69 12.14 8 -8 6 180.40 12.09 8 8 6 156.17 12.26 8 -8 8 172.18 12.89 8 8 8 173.40 12.02 8 -8 8 180.35 17.83 -8 -8 -8 157.61 11.96 8 8 8 205.90 12.74 8 8 8 148.83 12.20 8 8 10 319.38 20.62 8 -8 10 272.53 21.20 -8 -8 -10 296.75 20.45 8 8 10 272.37 20.72 8 -8 12 18.99 2.92 8 8 12 15.24 3.11 8 8 12 18.99 3.41 8 -8 12 21.91 3.01 -8 -8 -12 14.00 2.68 8 -8 12 16.70 3.08 8 8 12 11.11 3.18 8 8 14 128.12 9.97 8 -8 14 125.01 10.28 -8 -8 -14 126.50 9.48 8 8 14 159.84 10.12 8 -8 14 137.21 9.67 8 -8 14 154.68 10.07 8 8 14 123.32 8.60 8 8 14 96.67 9.76 8 8 16 4.55 1.15 8 -8 16 3.35 2.58 8 8 16 -0.47 3.15 8 -8 16 1.46 2.14 -8 -8 -16 4.14 1.97 8 -8 16 3.90 1.21 8 -8 16 1.49 1.80 8 8 16 5.11 3.01 8 8 18 4.44 1.17 8 -8 18 8.72 2.94 8 8 18 3.43 2.95 8 8 18 2.66 2.66 8 -8 18 2.15 2.17 8 -8 18 4.84 1.29 8 8 18 2.48 3.29 8 -8 20 18.45 3.52 8 -8 20 17.14 2.31 8 8 20 14.89 3.82 8 8 20 16.75 3.09 8 -8 20 12.95 2.79 8 8 20 17.80 1.91 8 -8 20 15.42 1.95 8 -8 22 44.59 3.42 8 -8 22 42.46 3.54 8 -8 22 29.05 4.81 8 8 22 40.69 3.97 8 8 22 39.91 3.32 8 8 22 22.68 7.40 8 -8 24 75.40 7.17 8 -8 24 80.26 5.72 8 8 24 82.89 5.75 8 8 26 4.90 1.35 8 -8 26 4.05 3.40 8 -8 26 10.10 1.58 8 8 26 1.33 5.71 8 -8 28 58.44 6.00 8 8 28 66.42 4.75 8 -8 28 64.87 4.72 8 8 28 66.35 8.23 8 -8 30 0.96 2.58 8 8 30 1.16 4.31 8 -8 32 22.19 2.84 8 8 32 21.49 3.93 -8 -9 35 15.02 1.67 -8 9 33 1.84 3.45 -8 -9 33 3.10 1.47 -8 -9 33 2.69 0.82 -8 9 31 69.74 5.09 -8 -9 31 63.11 5.11 -8 -9 31 68.39 4.70 -8 9 31 63.27 7.86 -8 9 29 35.13 6.93 -8 -9 29 34.51 3.33 -8 9 29 31.76 3.48 -8 -9 29 36.10 2.81 -8 9 29 32.79 2.68 -8 9 29 34.45 5.91 -8 9 27 18.16 5.85 -8 9 27 20.36 1.96 -8 -9 27 17.74 2.56 -8 -9 27 21.77 2.04 -8 9 27 17.46 3.09 -8 9 25 39.29 7.87 -8 -9 25 48.91 4.25 -8 9 25 49.62 3.80 -8 -9 25 49.21 3.85 -8 9 25 54.52 8.77 -8 -9 23 3.92 1.75 -8 -9 23 3.10 1.35 -8 9 23 0.61 6.96 -8 9 23 3.16 1.32 -8 -9 21 48.32 4.20 -8 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-3 102.90 9.47 -8 -9 3 96.14 13.46 -8 9 3 118.93 9.35 8 9 -3 123.95 9.14 8 -9 -1 72.18 11.82 -8 -9 1 95.68 12.28 -8 9 1 54.80 6.14 8 9 -1 84.04 6.55 8 -9 -1 60.92 6.42 8 -9 1 116.51 9.23 8 -9 1 83.10 14.10 -8 -9 -1 78.35 11.75 -8 -9 -1 87.37 7.77 8 9 1 104.43 8.32 8 -9 1 117.48 8.02 8 9 3 243.72 17.38 8 -9 3 238.28 24.01 -8 -9 -3 254.05 17.72 8 9 3 285.86 18.28 8 -9 3 268.46 17.59 8 9 5 3.05 2.09 8 -9 5 10.33 6.83 8 9 5 8.15 2.87 8 -9 5 4.05 2.40 -8 -9 -5 1.49 2.38 8 -9 5 4.66 2.49 8 9 5 7.95 2.84 8 9 7 215.35 14.65 8 -9 7 260.47 22.15 8 -9 7 240.08 15.91 -8 -9 -7 228.16 14.70 8 -9 7 249.42 14.76 8 9 9 115.32 9.31 8 -9 9 126.50 10.25 -8 -9 -9 128.59 9.32 8 -9 11 21.71 3.72 8 -9 11 32.48 3.63 8 9 11 22.85 3.75 8 9 11 26.05 3.86 8 -9 11 27.85 3.58 -8 -9 -11 25.44 3.41 8 9 11 17.29 3.74 8 -9 13 72.13 5.70 8 9 13 56.06 5.83 8 -9 13 54.83 6.02 -8 -9 -13 64.34 5.40 8 -9 13 65.96 5.60 8 -9 15 28.15 3.83 8 -9 15 33.20 3.86 8 9 15 22.20 4.05 8 9 15 40.34 4.36 8 -9 15 23.06 3.52 -8 -9 -15 27.05 3.31 8 9 15 15.32 4.06 8 9 17 57.43 5.30 8 -9 17 54.80 4.89 8 -9 17 52.03 4.67 8 9 17 40.59 3.39 8 9 19 0.48 5.40 8 -9 19 4.60 1.66 8 9 19 1.67 2.62 8 -9 19 0.50 2.08 8 9 19 1.63 1.05 8 -9 19 1.62 1.15 8 -9 19 5.47 2.74 8 9 21 49.30 7.95 8 9 21 62.78 5.35 8 -9 21 63.26 4.53 8 -9 21 59.17 5.75 8 -9 21 52.98 4.89 8 -9 21 57.25 4.25 8 9 21 52.53 4.20 8 9 23 3.35 1.12 8 -9 23 2.96 2.88 8 -9 23 2.99 1.17 8 -9 25 44.76 5.13 8 9 25 55.48 3.87 8 -9 25 49.99 3.81 8 9 25 40.05 7.01 8 -9 27 21.00 3.25 8 -9 27 15.99 1.75 8 9 27 23.45 5.16 8 -9 29 16.48 2.73 8 9 29 13.34 3.81 -8 10 32 25.35 4.24 -8 -10 32 27.03 1.93 -8 -10 32 22.04 2.27 -8 -10 30 4.55 1.49 -8 -10 30 4.85 1.01 -8 10 30 8.31 3.30 -8 10 28 60.79 4.69 -8 10 28 52.10 7.02 -8 -10 28 49.93 4.50 -8 -10 28 63.77 4.22 -8 10 28 57.27 4.09 -8 10 26 6.77 5.08 -8 -10 26 3.16 1.65 -8 -10 26 6.61 1.26 -8 10 26 7.41 6.05 -8 10 26 6.20 2.27 -8 10 26 3.87 1.11 -8 10 24 24.60 6.73 -8 -10 24 25.57 2.92 -8 10 24 31.62 2.56 -8 -10 24 27.88 2.53 -8 10 24 33.24 7.53 -8 -10 22 26.46 2.92 -8 -10 22 31.18 2.72 -8 10 22 35.32 8.07 -8 -10 20 0.92 1.66 -8 -10 20 3.08 1.40 -8 -10 18 10.31 1.92 -8 -10 18 14.26 1.86 -8 10 18 12.68 7.15 -8 10 16 62.60 7.34 -8 -10 16 50.32 4.41 -8 -10 16 47.86 4.01 -8 10 16 66.79 9.43 -8 10 14 286.91 21.83 -8 10 14 304.93 20.00 -8 -10 14 275.08 18.52 -8 -10 14 267.49 17.91 -8 10 14 273.21 22.28 8 -10 -12 2.74 6.65 -8 -10 12 3.42 3.79 -8 10 12 -1.21 3.71 -8 10 12 2.89 6.05 8 10 -12 3.10 2.13 8 -10 -12 0.66 2.09 -8 10 12 -1.28 4.10 -8 -10 12 -1.58 2.07 8 -10 -10 125.96 16.33 -8 10 10 128.42 12.64 -8 10 10 148.58 10.89 -8 -10 10 126.57 9.51 8 10 -10 137.95 9.49 8 -10 -10 132.49 10.49 8 -10 -10 112.95 8.85 -8 10 10 142.12 12.89 -8 -10 10 102.08 12.27 8 -10 -8 24.35 3.95 8 -10 -8 26.84 8.44 -8 -10 8 17.19 5.44 -8 10 8 25.87 4.48 -8 -10 8 27.92 3.66 8 -10 -8 26.58 2.98 8 10 -8 29.35 3.59 -8 10 8 31.58 6.58 -8 -10 6 19.98 6.24 8 -10 -6 34.65 9.43 -8 10 6 29.63 4.65 -8 -10 6 29.67 3.72 8 -10 -6 33.60 4.50 8 10 -6 30.84 3.87 8 -10 -6 32.29 3.30 -8 10 6 30.40 6.31 -8 -10 4 -5.49 5.33 8 -10 -4 1.32 6.02 -8 10 4 5.44 3.31 8 10 -4 0.84 2.41 -8 -10 4 1.14 2.28 8 -10 -4 0.61 1.89 8 -10 -4 -0.35 2.10 8 -10 -2 29.96 9.17 -8 -10 2 22.38 7.28 -8 10 2 27.82 4.34 8 10 -2 34.93 4.07 8 -10 -2 23.53 3.22 8 -10 -2 19.52 3.80 8 -10 0 79.64 12.71 8 -10 0 76.87 7.76 -8 -10 0 77.92 6.85 8 10 0 87.72 7.22 8 -10 0 95.22 6.74 -8 10 0 63.55 8.74 8 -10 2 52.24 6.09 -8 -10 -2 44.02 4.83 8 10 2 52.79 5.24 8 -10 2 60.53 5.09 8 10 4 17.64 3.05 8 -10 4 19.70 7.37 8 10 4 26.47 3.81 8 -10 4 27.26 3.35 -8 -10 -4 24.53 3.46 8 -10 6 33.71 3.50 8 10 6 27.39 3.81 8 -10 6 34.76 8.40 -8 -10 -6 34.99 4.08 8 10 6 43.09 4.61 8 -10 6 27.49 3.81 8 -10 6 30.52 4.39 8 -10 8 11.17 2.48 8 10 8 8.44 2.88 8 -10 8 13.04 2.79 -8 -10 -8 9.89 2.75 8 -10 8 6.39 2.83 8 -10 10 189.61 12.15 -8 -10 -10 181.47 12.37 8 -10 10 175.01 13.47 8 -10 12 4.44 2.30 8 -10 12 0.50 2.03 8 10 12 1.54 2.86 8 10 12 1.75 3.11 8 -10 12 1.46 2.37 -8 -10 -12 0.19 2.26 8 -10 14 54.97 5.18 8 10 14 42.37 5.49 -8 -10 -14 56.93 5.11 8 -10 14 58.32 5.24 8 -10 16 13.99 2.77 8 10 16 21.03 3.52 8 -10 16 9.87 2.58 -8 -10 -16 12.28 2.30 8 10 16 13.03 5.65 8 10 18 9.77 5.20 8 -10 18 14.14 2.13 8 -10 18 11.20 2.72 8 10 18 17.46 3.34 8 -10 18 16.84 2.74 8 -10 20 13.02 1.83 8 -10 20 10.38 2.75 8 10 20 11.71 2.84 8 -10 20 10.66 2.29 8 10 20 9.29 4.72 8 -10 22 17.44 3.14 8 10 22 26.99 5.07 8 -10 24 30.72 3.60 8 10 24 32.11 5.17 -8 -11 29 7.67 1.35 -8 -11 29 10.23 1.07 -8 11 27 23.24 4.58 -8 -11 27 20.05 1.77 -8 11 27 21.66 5.08 -8 -11 27 18.21 2.02 -8 11 27 17.78 2.09 -8 11 25 17.50 5.16 -8 11 25 23.12 2.60 -8 11 25 17.84 1.68 -8 -11 25 13.14 2.00 -8 -11 25 18.22 1.80 -8 11 25 25.78 5.98 -8 -11 23 9.92 1.68 -8 -11 23 8.65 1.44 -8 11 23 11.06 5.75 -8 11 23 7.70 1.31 -8 -11 21 70.69 5.37 -8 11 21 90.18 9.94 -8 -11 19 23.38 2.48 -8 11 19 30.35 7.28 -8 -11 17 15.59 2.04 -8 11 17 32.84 7.19 -8 -11 15 28.96 3.21 -8 11 15 47.23 7.62 -8 11 13 16.96 6.31 -8 -11 13 8.55 2.26 -8 11 11 31.95 5.13 -8 -11 11 29.39 3.55 -8 11 11 41.90 7.17 -8 11 9 15.54 5.59 8 -11 -9 8.07 7.28 -8 -11 9 7.17 4.04 -8 11 9 17.85 4.39 8 11 -9 11.99 2.49 -8 11 9 4.51 3.79 8 -11 -9 10.87 2.03 8 -11 -9 14.62 3.08 -8 -11 9 9.41 2.64 -8 -11 7 70.40 9.82 8 -11 -7 67.33 12.57 -8 11 7 90.84 8.06 -8 -11 7 82.59 7.04 8 -11 -7 81.30 8.03 8 -11 -7 84.95 6.67 -8 -11 5 0.78 3.87 8 -11 -5 17.46 7.79 8 -11 -5 9.28 2.81 -8 11 5 10.66 3.48 8 11 -5 10.68 2.77 8 -11 -5 7.03 2.11 -8 -11 5 8.88 2.54 -8 -11 3 0.80 3.95 8 -11 -3 6.37 2.46 8 -11 -3 2.66 6.33 8 11 -3 5.15 2.50 8 -11 -3 5.50 2.07 -8 11 1 3.71 4.44 8 -11 -1 -0.37 1.93 8 -11 -1 6.54 5.84 8 11 -1 -0.21 2.56 8 -11 -1 5.38 2.28 8 -11 1 7.91 2.61 8 -11 1 8.96 6.79 8 11 1 6.54 2.80 8 -11 1 5.39 2.29 -8 -11 -1 3.99 2.54 8 -11 3 13.69 7.12 8 11 3 7.96 2.99 8 -11 3 6.71 2.44 -8 -11 -3 6.17 2.66 8 -11 5 14.44 6.75 8 -11 5 10.04 3.00 8 -11 5 22.34 2.92 -8 -11 -5 12.69 2.96 -8 -11 -7 115.16 9.23 8 -11 7 128.86 9.23 -8 -11 -9 36.56 4.11 -8 -11 -11 38.20 4.04 8 -11 11 31.98 3.55 8 11 13 0.23 2.95 8 -11 13 0.83 2.07 -8 -11 -13 1.50 1.98 -8 -11 -15 23.79 2.95 8 11 15 33.01 4.18 8 -11 15 23.14 3.22 8 -11 17 40.95 3.61 8 11 17 50.76 4.94 8 -11 17 41.40 4.03 8 11 19 1.82 2.43 8 -11 19 1.96 1.66 8 -11 19 -0.24 1.17 -8 -12 28 10.85 0.97 -8 12 28 6.56 2.44 -8 12 26 0.92 2.82 -8 12 26 1.93 3.29 -8 -12 26 0.84 0.70 -8 12 24 27.82 5.21 -8 12 24 29.28 5.24 -8 12 24 26.73 2.62 -8 12 22 27.93 2.26 -8 12 22 27.68 5.72 -8 12 20 7.86 5.19 -8 12 20 4.98 4.92 -8 12 20 4.66 1.18 -8 12 18 36.31 7.21 -8 12 18 39.79 6.60 8 -12 -16 13.61 1.88 -8 -12 16 13.53 1.74 -8 12 16 14.51 5.55 -8 -12 14 15.39 2.34 -8 -12 14 15.84 1.95 -8 -12 12 23.42 2.94 -8 12 12 25.33 5.81 -8 12 10 15.33 4.97 8 12 -10 12.90 2.55 8 -12 -10 11.13 1.88 -8 -12 10 10.96 2.48 8 12 -8 21.63 3.07 8 -12 -8 13.25 2.22 -8 -12 8 16.89 2.94 8 12 -6 5.65 2.53 8 -12 -6 2.41 1.72 -8 -12 6 1.82 2.29 -8 12 4 7.75 4.88 8 12 -4 11.01 2.93 8 -12 -4 7.01 1.98 -8 -12 4 6.87 2.43 -8 12 2 7.89 4.36 8 12 -2 8.25 2.93 8 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8 7 106.97 7.78 -9 -8 -7 91.54 7.75 9 8 7 94.49 8.15 9 -8 7 103.30 7.80 9 8 7 98.06 8.05 9 -8 9 53.95 5.82 9 8 9 59.71 5.23 -9 -8 -9 49.96 5.11 9 8 9 62.71 5.73 9 8 9 60.21 5.61 9 8 11 21.68 3.26 9 8 11 19.83 3.36 -9 -8 -11 15.29 2.77 9 -8 11 15.31 2.94 9 8 11 16.84 3.52 9 -8 13 126.75 9.20 9 8 13 117.14 9.15 9 -8 13 103.86 9.40 -9 -8 -13 101.14 8.68 9 8 13 140.28 9.36 9 -8 13 117.44 8.87 9 8 13 109.23 9.19 9 -8 15 3.77 2.72 9 8 15 2.03 2.81 9 8 15 3.58 2.36 9 -8 15 3.36 2.34 -9 -8 -15 6.78 2.15 9 -8 15 4.91 2.04 9 8 15 2.10 3.13 9 -8 17 0.39 1.71 9 8 17 0.48 0.98 9 -8 17 1.94 2.70 9 8 17 3.77 2.93 9 8 17 1.78 2.56 9 -8 17 4.04 2.30 9 8 17 1.08 3.15 9 -8 19 44.29 3.87 9 -8 19 44.33 5.04 9 8 19 39.84 5.17 9 8 19 44.46 4.62 9 -8 19 40.92 4.26 9 -8 19 42.06 3.38 9 8 19 43.70 3.38 9 8 19 25.00 4.90 9 -8 21 6.83 1.69 9 8 21 4.78 1.28 9 -8 21 3.96 3.01 9 8 21 4.98 3.03 9 8 21 8.01 2.08 9 -8 21 4.09 1.33 9 8 23 10.19 1.56 9 -8 23 16.13 3.69 9 -8 23 11.37 1.70 9 -8 23 11.97 1.66 9 8 23 10.99 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34.24 2.86 -15 7 6 1.18 5.62 15 -7 -6 5.47 1.50 15 7 -6 6.55 1.73 15 -7 -6 8.17 2.37 -15 -7 6 11.90 2.80 -15 7 4 24.01 6.54 15 -7 -4 35.71 3.16 15 -7 -4 40.59 4.57 15 7 -4 31.18 3.23 -15 -7 4 35.59 6.75 15 -7 -2 37.11 3.36 15 7 -2 39.75 3.58 15 -7 -2 28.67 4.26 -15 -7 2 40.19 7.30 15 -7 0 18.68 2.38 15 7 0 18.92 2.68 15 -7 0 21.75 3.50 -15 -7 0 11.35 4.89 -15 -7 0 17.80 3.36 -15 7 0 12.44 4.23 15 -7 2 118.73 8.09 15 -7 2 110.35 9.45 15 7 2 128.26 8.43 -15 -7 -2 112.25 8.82 15 7 2 69.24 8.82 -15 7 -2 118.15 9.91 -15 -7 -2 84.18 11.47 15 7 2 122.95 8.49 15 7 4 4.89 2.11 15 -7 4 0.77 1.86 15 7 4 1.57 2.15 -15 -7 -4 -1.55 3.97 15 7 4 7.42 3.32 -15 -7 -4 9.10 2.68 15 -7 6 110.92 7.99 15 7 6 105.05 8.23 -15 -7 -6 117.37 8.64 15 7 6 100.92 8.98 15 7 6 111.83 8.43 15 7 8 6.20 2.40 15 -7 8 1.43 2.06 15 7 8 2.88 2.16 15 7 8 2.34 2.62 -15 -7 -8 3.45 2.24 15 -7 10 46.29 4.09 15 7 10 40.60 4.44 15 7 10 45.49 4.77 -15 -7 -10 46.31 4.45 15 7 10 40.13 4.43 15 7 12 19.42 3.32 15 -7 12 17.66 2.57 15 7 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-15 -9 8 31.78 3.59 15 9 -8 31.26 4.12 -15 9 6 5.38 5.06 15 -9 -6 4.35 1.32 15 9 -6 3.12 2.78 -15 -9 6 1.29 2.05 15 -9 -4 16.78 2.12 15 9 -4 19.70 3.58 -15 -9 4 17.41 3.05 -15 9 2 1.00 3.33 15 -9 -2 4.15 1.60 15 9 -2 7.04 2.99 15 -9 0 7.23 1.72 15 9 0 7.03 1.85 15 9 0 6.91 2.94 -15 -9 0 6.30 2.35 -15 9 0 8.64 3.48 15 -9 2 11.48 1.94 15 9 2 9.92 2.16 -15 -9 -2 10.14 2.66 15 -9 4 2.22 1.64 15 9 4 2.02 1.86 -15 -9 -4 3.44 2.16 15 -9 6 70.33 5.38 15 9 6 62.54 5.64 -15 -9 -6 69.20 5.84 15 9 6 75.12 6.19 15 -9 8 -0.75 1.64 15 -9 8 1.76 2.41 15 9 8 0.61 2.03 15 9 8 1.58 2.37 -15 -9 -8 -1.27 1.95 15 -9 10 65.83 4.95 15 -9 10 70.61 5.57 15 9 10 48.86 5.30 15 9 10 67.28 5.52 -15 -9 -10 63.42 5.22 15 -9 12 7.15 2.33 15 9 12 4.28 2.22 -15 -9 -12 3.06 1.45 15 -9 14 33.92 3.47 15 9 14 23.36 3.34 15 -9 16 14.14 1.72 15 -9 16 14.85 2.39 15 -9 18 8.08 1.27 15 -9 18 8.44 1.98 15 9 18 4.82 3.26 15 -9 20 9.05 1.69 15 9 20 0.73 2.47 -15 10 25 15.96 1.56 -15 10 25 5.68 1.82 -15 10 23 12.77 1.79 -15 10 23 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-6 -7 13.59 1.87 -21 -6 7 12.47 1.13 -21 6 5 2.48 1.47 21 6 -5 2.44 1.10 21 -6 -5 0.79 1.30 -21 6 3 0.73 1.24 21 6 -3 2.33 1.24 21 -6 -3 0.54 1.12 -21 6 1 1.64 1.18 21 6 -1 4.72 1.33 21 6 -1 0.85 1.94 21 6 1 6.81 1.53 21 6 1 8.84 2.04 21 6 3 -1.12 1.35 21 6 3 0.63 1.48 21 -6 5 2.42 1.59 21 6 5 4.84 1.47 21 6 5 6.27 1.30 21 -6 7 26.21 2.57 21 6 7 25.00 2.48 21 -6 9 2.87 1.32 21 6 9 7.43 1.36 21 -6 11 10.94 1.50 21 6 11 15.47 1.57 -21 7 18 2.67 0.82 21 -7 -18 2.38 0.84 21 -7 -16 12.59 1.45 -21 7 14 8.22 1.50 21 -7 -14 12.04 1.48 21 7 -14 9.83 1.48 -21 7 14 6.73 2.28 21 -7 -12 0.83 1.03 21 7 -12 1.59 1.31 -21 7 12 0.17 2.07 21 -7 -10 4.42 1.22 21 7 -10 4.97 1.69 21 -7 -8 1.50 1.07 21 7 -8 1.28 1.63 -21 7 6 8.02 1.44 21 7 -6 10.32 2.04 -21 7 4 1.98 1.12 -21 7 2 1.28 0.94 21 7 -2 2.02 0.95 21 7 -2 2.12 1.51 21 7 0 0.38 1.04 21 7 0 0.40 1.47 21 -7 2 4.04 1.52 21 7 2 2.44 1.13 21 7 2 4.04 1.34 21 -7 4 19.96 2.06 21 7 4 14.43 1.76 21 7 4 14.54 1.72 21 -7 6 1.49 1.11 21 7 6 2.17 0.99 21 -7 8 13.45 1.53 -21 8 13 4.69 0.99 -21 8 11 0.88 0.85 21 8 -11 1.30 0.88 -21 8 9 5.76 1.18 21 8 -9 12.17 1.48 -21 8 7 2.93 0.98 21 8 -7 5.10 1.31 -21 8 5 1.25 0.77 21 8 -5 2.73 1.28 21 8 -1 3.92 1.23 21 8 1 0.25 0.87 -22 0 22 8.68 1.60 -22 0 22 12.12 1.06 -22 0 20 34.80 3.20 -22 0 20 38.42 2.48 -22 0 18 0.76 1.79 22 0 -18 3.88 1.18 -22 0 18 2.24 0.87 22 0 -16 46.61 3.75 -22 0 14 -1.03 2.38 22 0 -14 2.75 1.64 -22 0 12 165.69 11.27 22 0 -12 154.14 10.80 -22 0 10 26.75 3.39 22 0 -10 27.69 2.98 -22 0 8 105.84 7.61 22 0 -8 91.74 7.16 -22 0 6 101.98 7.48 22 0 -6 91.97 7.06 -22 0 4 33.67 4.37 22 0 -4 54.67 4.39 -22 0 2 47.48 4.35 -22 0 0 -1.67 1.95 -22 0 -2 62.01 5.76 22 0 2 98.05 5.99 22 0 4 28.88 2.89 22 0 6 29.06 2.76 22 0 8 53.69 4.10 22 0 10 2.83 1.30 22 0 10 2.43 1.11 22 0 12 45.50 3.54 22 0 14 1.53 0.81 -22 -1 23 34.49 2.41 -22 -1 21 2.24 1.41 -22 1 21 2.60 1.30 22 -1 -21 1.03 0.79 -22 -1 21 1.61 0.71 -22 1 21 1.93 0.57 -22 -1 19 43.93 4.00 -22 1 19 57.66 4.07 22 1 -19 37.54 3.23 22 -1 -19 47.35 3.53 -22 -1 19 49.21 3.29 -22 1 19 47.38 3.22 -22 1 17 24.40 2.75 -22 -1 17 22.83 2.83 22 1 -17 18.28 1.96 22 -1 -17 16.95 2.11 22 1 -15 44.57 3.51 22 -1 -15 42.72 3.72 -22 -1 13 134.92 9.32 -22 1 13 137.27 9.16 22 1 -13 117.45 8.62 22 -1 -13 122.74 8.79 -22 -1 11 9.35 2.62 -22 1 11 12.33 2.52 22 1 -11 7.95 1.84 22 -1 -11 9.67 2.02 -22 -1 9 127.97 8.75 -22 1 9 114.23 8.40 22 1 -9 109.45 8.06 22 -1 -9 109.02 8.13 -22 -1 7 1.83 2.26 -22 1 7 2.48 2.12 22 1 -7 2.47 1.69 22 -1 -7 0.61 1.93 -22 -1 5 138.54 8.06 -22 1 5 79.57 7.25 22 1 -5 133.55 7.42 -22 -1 3 17.30 2.79 -22 1 3 14.47 2.56 22 1 -3 18.81 2.38 -22 -1 1 91.13 7.91 -22 1 1 105.54 7.85 22 1 -1 115.05 7.77 22 -1 -1 116.33 7.76 -22 -1 -1 101.56 8.18 -22 1 -1 103.95 8.12 22 -1 3 8.69 1.81 22 1 5 66.19 5.02 22 -1 5 68.99 4.97 22 1 5 63.43 4.95 22 1 7 1.35 1.28 22 1 7 0.09 1.29 22 -1 7 1.67 1.30 22 1 9 71.47 5.08 22 -1 9 61.94 4.86 22 1 11 36.18 3.01 22 1 11 40.92 3.19 22 -1 11 41.32 3.21 22 1 13 15.63 1.64 22 -1 13 14.24 1.59 -22 2 22 17.45 1.89 22 -2 -22 14.35 1.56 -22 2 20 55.18 3.79 22 -2 -20 39.41 3.34 -22 -2 18 0.13 1.80 -22 2 18 -2.27 1.65 22 -2 -18 1.24 1.21 -22 2 18 1.31 0.64 -22 -2 16 59.31 5.24 22 2 -16 61.83 4.35 22 -2 -16 58.17 4.69 -22 -2 16 63.16 4.30 -22 2 14 8.81 2.11 22 2 -14 8.18 1.41 22 -2 -14 7.01 1.79 -22 -2 12 71.17 6.20 -22 2 12 88.99 6.10 22 2 -12 72.80 5.44 22 -2 -12 72.27 5.73 -22 -2 10 15.74 2.95 -22 2 10 12.18 2.40 22 2 -10 10.10 1.87 22 -2 -10 9.72 2.12 -22 -2 8 84.22 7.12 -22 2 8 95.39 6.89 22 2 -8 89.74 6.51 22 -2 -8 89.89 6.72 -22 -2 6 131.14 9.84 -22 2 6 128.10 9.41 22 2 -6 137.48 9.22 -22 -2 4 21.13 3.27 22 2 -4 21.41 2.65 -22 -2 2 202.76 16.31 -22 2 2 244.99 16.19 22 2 -2 258.96 16.09 22 -2 -2 257.75 16.20 22 2 0 11.87 1.59 -22 -2 0 8.96 2.18 -22 2 0 10.32 1.98 22 2 0 12.66 2.05 22 -2 0 12.97 2.11 22 2 2 117.86 8.34 22 -2 2 121.39 8.29 22 2 2 119.31 8.16 22 -2 4 21.15 2.10 22 2 4 21.97 2.16 22 -2 6 34.07 2.70 22 2 6 37.34 2.89 22 2 8 37.29 3.42 22 2 8 47.60 3.45 22 2 10 0.83 1.16 22 2 10 -1.52 1.14 22 2 12 27.87 2.33 22 2 12 28.23 2.44 22 -2 12 29.24 2.44 -22 3 21 1.71 1.02 22 -3 -21 0.48 0.85 -22 3 19 16.06 1.98 -22 -3 19 18.18 1.46 22 -3 -17 4.77 1.47 -22 -3 17 5.43 0.95 22 3 -15 44.90 3.49 22 -3 -15 47.41 3.98 -22 -3 15 56.00 3.58 -22 -3 13 44.57 4.76 -22 3 13 57.13 4.47 22 3 -13 48.90 3.77 22 -3 -13 48.82 4.24 -22 -3 13 55.17 3.71 -22 3 11 35.32 3.29 -22 -3 11 26.30 3.78 22 3 -11 29.16 2.69 22 -3 -11 31.32 3.11 -22 3 9 151.25 9.57 22 3 -9 137.01 9.13 -22 -3 7 10.64 3.05 -22 3 7 13.11 2.39 -22 3 5 82.70 6.15 22 3 -5 91.06 5.99 22 -3 -5 80.69 6.08 -22 3 3 32.84 3.28 22 3 -3 35.37 3.16 22 -3 -3 33.92 3.24 -22 3 1 69.93 5.70 22 3 -1 72.84 5.60 22 -3 -1 87.63 5.82 22 3 1 74.93 5.47 22 -3 1 71.90 5.34 22 3 3 15.63 1.78 22 3 3 17.85 2.11 22 -3 3 16.19 1.83 22 -3 5 67.48 5.41 22 3 5 80.82 5.57 22 3 5 77.82 5.38 22 3 7 8.81 1.38 22 -3 7 4.49 1.27 22 3 9 23.55 2.22 22 3 9 18.67 1.97 22 3 11 1.61 0.98 22 3 11 4.27 1.10 -22 -4 22 14.49 1.17 -22 4 20 7.95 1.36 22 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9 50.88 3.82 22 5 -9 42.67 3.28 22 -5 -9 50.55 3.72 -22 -5 9 43.90 3.17 -22 5 7 2.33 1.39 22 5 -7 3.09 1.06 22 -5 -7 3.17 1.36 -22 -5 7 2.38 0.61 -22 5 5 85.51 5.68 22 5 -5 78.11 5.43 22 -5 -5 86.67 5.56 -22 -5 5 71.56 5.04 -22 5 3 15.81 1.94 22 5 -3 20.04 1.96 22 -5 -3 21.94 1.97 22 5 -3 13.73 2.41 22 5 -1 32.40 2.50 22 5 -1 30.64 3.00 22 5 1 42.12 3.26 22 5 1 36.53 3.40 22 -5 3 2.62 1.30 22 5 3 4.17 1.31 22 5 3 1.67 1.08 22 -5 5 42.85 3.35 22 5 5 40.96 3.36 22 -5 7 0.19 0.98 22 5 7 3.42 1.11 22 5 9 18.29 1.79 -22 6 14 1.42 0.93 22 -6 -14 0.69 0.84 22 6 -14 0.07 0.97 -22 6 12 27.92 2.54 22 -6 -12 28.53 2.42 22 6 -12 27.52 2.64 -22 6 10 15.50 1.93 22 -6 -10 18.01 1.77 22 6 -10 17.59 2.19 -22 6 8 33.69 2.80 22 -6 -8 31.86 2.60 22 6 -8 31.40 3.10 -22 6 6 50.65 3.97 22 -6 -6 55.14 3.84 -22 6 4 1.78 0.98 22 6 -4 2.92 0.86 22 6 -2 31.33 2.68 22 6 -2 40.30 3.20 22 6 0 1.11 0.97 22 6 0 0.25 1.17 22 -6 2 35.82 2.79 22 6 2 28.76 2.53 22 6 2 30.75 2.61 22 -6 4 7.15 1.25 22 6 4 7.24 1.20 22 -6 6 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0.84 1.82 -23 2 9 0.22 1.57 23 2 -9 0.42 1.10 23 -2 -9 0.61 1.37 -23 -2 7 1.81 1.96 -23 2 7 6.02 1.67 23 2 -7 2.95 1.25 -23 -2 5 4.26 2.01 -23 2 5 4.10 1.63 23 2 -5 5.13 1.41 -23 2 3 11.72 1.84 23 2 -3 9.06 1.63 23 -2 -3 11.60 1.68 23 2 -1 26.04 2.37 23 -2 -1 27.37 2.32 23 2 1 22.03 2.27 23 -2 1 23.85 2.19 23 -2 3 -0.53 0.99 23 2 7 1.30 0.94 23 -2 9 3.76 0.84 -23 3 18 1.82 1.00 23 -3 -18 1.95 0.73 -23 -3 18 1.40 0.51 23 -3 -16 1.12 0.92 -23 -3 16 0.93 0.56 -23 3 14 3.67 1.41 23 -3 -14 2.68 1.16 -23 -3 14 2.43 0.68 -23 3 12 9.80 1.72 23 3 -12 6.43 1.02 23 -3 -12 9.02 1.48 -23 -3 12 8.63 1.01 -23 3 10 8.75 1.65 23 3 -10 7.97 1.13 -23 -3 10 7.68 0.98 -23 3 8 8.88 1.70 23 3 -8 7.67 1.30 -23 3 6 10.13 1.82 23 3 -6 11.99 1.53 23 -3 -6 11.06 1.62 -23 3 4 7.40 1.50 23 3 -4 10.12 1.47 23 -3 -4 7.75 1.50 -23 3 2 2.37 1.15 23 3 -2 1.60 1.19 23 -3 -2 2.26 1.10 23 3 -2 3.27 1.56 23 -3 0 -1.31 1.08 23 3 0 0.22 1.12 23 -3 0 2.73 0.98 23 3 0 0.28 1.33 23 -3 2 0.28 0.90 23 3 2 0.49 1.12 23 -3 2 1.00 0.78 23 3 4 4.70 1.18 23 3 8 1.25 0.76 23 -4 -17 1.20 0.66 -23 4 15 0.86 1.00 23 -4 -15 0.38 0.78 23 4 -15 1.09 1.10 -23 -4 15 0.34 0.45 -23 4 13 6.43 1.35 -23 -4 13 4.39 0.67 -23 4 11 10.16 1.57 -23 -4 11 9.12 0.96 -23 4 9 12.25 1.71 23 -4 -9 14.36 1.58 23 4 -9 9.35 1.13 -23 -4 9 11.21 1.06 -23 4 7 3.47 1.24 23 4 -7 5.89 0.97 23 -4 -7 4.09 1.18 -23 -4 7 3.83 0.67 -23 4 5 8.02 1.37 23 4 -5 8.73 1.27 23 -4 -5 10.33 1.33 23 4 -5 6.50 1.78 -23 -4 5 5.67 0.74 -23 4 3 1.90 0.96 23 4 -3 2.79 1.07 23 -4 -3 2.50 0.92 23 4 -3 0.62 1.39 23 4 -1 4.87 1.12 23 -4 -1 3.77 0.89 23 4 -1 6.30 1.42 23 -4 1 3.25 1.00 23 4 1 -0.38 1.00 23 4 3 3.87 1.08 23 4 5 2.25 0.90 -23 5 14 2.48 0.90 -23 5 12 1.65 0.95 23 -5 -12 1.89 0.75 23 5 -12 1.80 1.07 -23 5 10 2.20 0.94 23 -5 -10 1.15 0.77 23 5 -10 1.35 1.18 -23 5 8 7.58 1.24 23 -5 -8 9.24 1.13 23 5 -8 9.51 1.72 -23 5 6 2.75 0.96 23 -5 -6 3.55 0.86 23 5 -4 30.08 2.72 23 5 -2 12.09 1.31 23 5 -2 13.35 1.62 23 -5 0 1.78 0.93 23 5 0 2.38 0.80 -24 0 14 112.38 6.91 -24 0 14 94.07 6.31 -24 0 12 11.28 1.83 24 0 -12 14.53 1.37 -24 0 10 57.69 4.72 24 0 -10 65.23 4.40 -24 0 8 27.49 2.99 24 0 -8 39.40 2.77 -24 0 6 37.56 3.84 24 0 -6 58.69 3.73 24 0 -4 109.99 7.41 24 0 2 13.56 1.42 -24 1 15 33.72 2.80 -24 -1 13 30.04 2.62 -24 1 13 34.99 2.64 24 -1 -13 34.06 2.19 -24 -1 13 27.26 1.95 -24 1 11 91.31 6.04 24 1 -11 96.16 5.66 24 -1 -11 96.41 5.76 -24 -1 11 77.11 5.48 -24 1 9 0.09 1.22 24 1 -9 2.76 1.01 24 -1 -9 1.20 0.95 24 1 -7 102.00 6.34 24 -1 -7 100.23 6.37 -24 1 5 14.10 1.79 24 1 -5 15.57 1.68 24 1 -3 57.28 4.11 24 1 -1 48.40 3.54 24 -1 -1 47.35 3.49 24 -1 1 35.19 2.64 24 1 3 50.63 3.58 -24 2 14 25.41 2.21 24 -2 -14 25.69 1.91 -24 -2 14 23.29 1.73 -24 2 12 3.41 1.27 24 -2 -12 2.08 0.91 -24 2 10 43.82 3.47 24 2 -10 39.18 3.04 24 -2 -10 50.23 3.26 -24 -2 10 43.95 2.97 -24 2 8 31.30 2.67 24 2 -8 35.74 2.42 -24 -2 8 27.44 2.18 -24 2 6 16.55 2.07 24 2 -6 28.45 2.04 24 2 -4 96.00 5.18 24 -2 -4 100.55 5.20 24 2 -2 -0.32 0.88 24 -2 -2 -0.05 0.79 24 2 0 44.39 3.17 24 -2 0 41.78 3.06 24 2 2 2.11 0.82 -24 3 11 53.47 3.14 24 3 -11 27.36 2.92 -24 3 9 -0.19 0.91 24 -3 -7 31.46 2.05 24 3 -7 14.76 2.17 24 3 -5 0.84 0.68 24 -3 -5 1.53 0.72 24 3 -5 -0.49 1.00 24 3 -3 52.39 3.78 24 -3 -3 55.65 3.73 24 3 -1 18.07 1.59 0 0 0 0.00 0.00 TITL CC14C_2 in I2/a REM I2/a (#15 in standard setting) CELL 1.54184 19.480078 13.077387 34.544259 90.0000 97.7022 90.0000 ZERR 33.00 0.000213 0.000196 0.000471 0.0000 0.0012 0.0000 LATT 2 SYMM -x+1/2, y,-z SFAC C H O Cu Zn UNIT 330.00 264.00 99.00 33.00 33.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 99845 _shelx_res_file ; TITL cc14c_2_a.res in I2/a compound_10.res created by SHELXL-2018/3 at 20:10:58 on 07-May-2024 REM Old TITL CC14C_2 in I2/a REM SHELXT solution in I2/a REM R1 0.205, Rweak 0.007, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C31 O15 Zn2 CELL 1.54184 19.4801 13.0774 34.5443 90 97.702 90 ZERR 8 0.0002 0.0002 0.0005 0 0.001 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H Cu O UNIT 328 432 16 160 SIMU 0.01 0.02 2 C30 C31 O9 C19 DELU O9 C19 DFIX 0.85 O3 H3 O6 H6 O9 H9 L.S. 10 PLAN 19 SIZE 0.055 0.089 0.26 TEMP -173.15(10) CONF FREE Cu1 Cu2 BOND $H HTAB LIST 4 MORE -1 ABIN fmap 2 acta OMIT -1 1 6 OMIT 0 0 2 OMIT 0 1 1 REM REM REM WGHT 0.094100 18.812201 FVAR 0.11650 CU2 3 0.440415 0.516227 0.357632 11.00000 0.01393 0.04389 = 0.03059 0.00413 0.00304 0.00001 CU1 3 0.308430 0.509411 0.357154 11.00000 0.01410 0.04578 = 0.02991 0.00215 0.00361 0.00123 O13 4 0.053149 0.477814 0.357215 11.00000 0.01403 0.05471 = 0.03231 -0.00185 0.00242 -0.00013 O2 4 0.304659 0.569787 0.305606 11.00000 0.01738 0.06511 = 0.03503 0.01058 0.00323 0.00396 O8 4 0.446440 0.464622 0.411096 11.00000 0.01924 0.06809 = 0.03436 0.01335 0.00190 0.00112 O1 4 0.419039 0.567575 0.304162 11.00000 0.01787 0.06653 = 0.03329 0.01173 0.00444 0.00463 O10 4 0.432626 0.656147 0.378572 11.00000 0.02417 0.04626 = 0.05052 -0.00211 0.00427 -0.00231 O12 4 0.197320 0.505341 0.358938 11.00000 0.01148 0.06427 = 0.03478 -0.00386 0.00257 -0.00183 O5 4 0.313123 0.374249 0.333941 11.00000 0.02080 0.04917 = 0.04809 -0.00669 0.00549 -0.00018 O4 4 0.428553 0.375631 0.339006 11.00000 0.01967 0.05054 = 0.05416 -0.00652 0.00581 -0.00176 O7 4 0.331502 0.450327 0.409201 11.00000 0.01952 0.06854 = 0.03407 0.00950 0.00489 -0.00111 O11 4 0.318464 0.649166 0.379528 11.00000 0.02505 0.05492 = 0.04906 -0.00679 0.00452 0.00432 O6 4 0.376463 -0.061476 0.266992 11.00000 0.03167 0.06201 = 0.07412 -0.02954 0.00006 0.00724 AFIX 3 H6 2 0.411533 -0.095216 0.273652 11.00000 -1.50000 AFIX 0 O14 4 0.498119 0.353795 0.215947 11.00000 0.03495 0.06073 = 0.07829 -0.00132 0.01513 -0.00550 O3 4 0.309846 0.747432 0.136734 11.00000 0.04886 0.08802 = 0.04790 0.02194 0.01532 0.02063 AFIX 147 H3 2 0.269905 0.772437 0.131840 11.00000 -1.50000 AFIX 0 C9 1 0.370650 0.227648 0.315081 11.00000 0.02153 0.04979 = 0.03362 -0.00201 0.00680 0.00119 C1 1 0.357489 0.585652 0.289077 11.00000 0.02438 0.04385 = 0.03191 0.00175 0.00355 0.00281 C8 1 0.370704 0.332901 0.330441 11.00000 0.01905 0.05131 = 0.02981 0.00236 0.00294 0.00084 C2 1 0.345272 0.629132 0.248838 11.00000 0.02859 0.04551 = 0.03681 0.00284 0.00820 0.00659 C15 1 0.393267 0.438151 0.425658 11.00000 0.02183 0.04806 = 0.03055 -0.00075 0.00244 -0.00024 C22 1 0.376219 0.694952 0.385445 11.00000 0.03250 0.05035 = 0.03593 0.00230 0.00216 0.00230 C16 1 0.403676 0.391137 0.464791 11.00000 0.03525 0.05419 = 0.03642 0.00846 0.01388 0.00871 O15 4 0.362975 0.302781 0.184318 11.00000 0.07317 0.11266 = 0.07813 -0.02686 -0.01007 -0.02875 C3 1 0.277523 0.649878 0.231518 11.00000 0.03060 0.05930 = 0.03961 0.00558 0.00951 0.00403 AFIX 43 H3A 2 0.239946 0.636583 0.245707 11.00000 -1.20000 AFIX 0 C7 1 0.398909 0.646305 0.227216 11.00000 0.03420 0.07883 = 0.04980 0.02002 0.00998 0.01114 AFIX 43 H7 2 0.445139 0.631333 0.238242 11.00000 -1.20000 AFIX 0 C12 1 0.376010 0.032153 0.283852 11.00000 0.02823 0.05800 = 0.04650 -0.01629 0.00273 0.00317 C14 1 0.430734 0.169397 0.321413 11.00000 0.02293 0.05357 = 0.05651 -0.00238 -0.00064 -0.00020 AFIX 43 H14 2 0.470813 0.197199 0.336437 11.00000 -1.20000 AFIX 0 C10 1 0.312414 0.186151 0.293636 11.00000 0.02930 0.06216 = 0.05975 -0.01557 -0.00225 0.00562 AFIX 43 H10 2 0.270403 0.223955 0.289909 11.00000 -1.20000 AFIX 0 C4 1 0.264376 0.689370 0.194132 11.00000 0.03412 0.06285 = 0.04577 0.00888 0.00873 0.01139 AFIX 43 H4 2 0.218118 0.703503 0.182926 11.00000 -1.20000 AFIX 0 C26 1 0.081452 0.515584 0.324234 11.00000 0.01693 0.09059 = 0.04658 0.02053 0.00277 -0.00208 AFIX 23 H26A 2 0.081698 0.591269 0.324855 11.00000 -1.20000 H26B 2 0.051977 0.493612 0.300078 11.00000 -1.20000 AFIX 0 C27 1 0.154467 0.477042 0.323615 11.00000 0.01532 0.10896 = 0.03626 -0.00430 0.00463 -0.00316 AFIX 23 H27A 2 0.153967 0.401680 0.320873 11.00000 -1.20000 H27B 2 0.173591 0.506501 0.300920 11.00000 -1.20000 AFIX 0 C13 1 0.433395 0.072694 0.306444 11.00000 0.02154 0.05272 = 0.05753 -0.00531 0.00007 0.00578 AFIX 43 H13 2 0.474695 0.033561 0.311605 11.00000 -1.20000 AFIX 0 C11 1 0.315144 0.089243 0.277503 11.00000 0.02889 0.06843 = 0.07224 -0.03033 -0.00591 0.00135 AFIX 43 H11 2 0.275376 0.061757 0.262081 11.00000 -1.20000 AFIX 0 O9 4 0.433218 0.264472 0.575541 11.00000 0.14676 0.25393 = 0.09116 0.12158 0.07894 0.12895 AFIX 147 H9 2 0.475453 0.265261 0.584575 11.00000 -1.50000 AFIX 0 C5 1 0.318535 0.708274 0.173071 11.00000 0.04232 0.06215 = 0.04510 0.01392 0.01210 0.01258 C17 1 0.348653 0.354480 0.481915 11.00000 0.05019 0.07805 = 0.05100 0.01701 0.02486 0.00621 AFIX 43 H17 2 0.302917 0.359420 0.468479 11.00000 -1.20000 AFIX 0 C25 1 0.096978 0.508913 0.391784 11.00000 0.01361 0.15298 = 0.03814 -0.01942 0.00736 -0.00087 AFIX 23 H25A 2 0.077723 0.483734 0.415122 11.00000 -1.20000 H25B 2 0.098910 0.584502 0.393076 11.00000 -1.20000 AFIX 0 C6 1 0.386008 0.685075 0.189675 11.00000 0.03909 0.09389 = 0.05391 0.02909 0.01925 0.01738 AFIX 43 H6A 2 0.423384 0.695983 0.175093 11.00000 -1.20000 AFIX 0 C24 1 0.169218 0.466509 0.391560 11.00000 0.01676 0.14287 = 0.04027 0.02009 0.00408 0.00833 AFIX 23 H24A 2 0.198972 0.486336 0.415911 11.00000 -1.20000 H24B 2 0.167409 0.390914 0.390270 11.00000 -1.20000 AFIX 0 C28 1 0.446310 0.337155 0.239288 11.00000 0.05551 0.13436 = 0.05721 -0.01116 0.02074 -0.04181 AFIX 23 H28A 2 0.454840 0.381743 0.262597 11.00000 -1.20000 H28B 2 0.448857 0.265315 0.248406 11.00000 -1.20000 AFIX 0 C18 1 0.360029 0.309987 0.519065 11.00000 0.09994 0.08044 = 0.06574 0.02791 0.05374 0.01536 AFIX 43 H18 2 0.322004 0.283295 0.530427 11.00000 -1.20000 AFIX 0 C21 1 0.469254 0.384836 0.485477 11.00000 0.04737 0.13885 = 0.04066 0.03230 0.00431 0.02624 AFIX 43 H21 2 0.507538 0.410986 0.474207 11.00000 -1.20000 AFIX 0 C23 1 0.378489 0.800997 0.401504 11.00000 0.05167 0.05525 = 0.08386 -0.01636 0.00994 0.00210 AFIX 137 H23A 2 0.426723 0.820561 0.409991 11.00000 -1.50000 H23B 2 0.352366 0.803686 0.423833 11.00000 -1.50000 H23C 2 0.357871 0.848395 0.381235 11.00000 -1.50000 AFIX 0 C29 1 0.378656 0.356527 0.219849 11.00000 0.04579 0.09806 = 0.08098 -0.02450 0.01457 -0.00613 AFIX 23 H29A 2 0.344515 0.337519 0.237407 11.00000 -1.20000 H29B 2 0.373770 0.430747 0.214539 11.00000 -1.20000 AFIX 0 C19 1 0.424631 0.304624 0.538944 11.00000 0.13235 0.16555 = 0.06126 0.06312 0.04852 0.10305 C20 1 0.480472 0.341087 0.522413 11.00000 0.09071 0.23383 = 0.05101 0.06062 0.02412 0.07164 AFIX 43 H20 2 0.526012 0.336326 0.536121 11.00000 -1.20000 AFIX 0 C30 1 0.410733 0.321711 0.160956 11.00000 0.17193 0.13198 = 0.04650 -0.03591 0.02010 -0.07187 AFIX 23 H30A 2 0.408630 0.394801 0.153427 11.00000 -1.20000 H30B 2 0.400532 0.280473 0.136838 11.00000 -1.20000 AFIX 0 C31 1 0.483674 0.296391 0.180889 11.00000 0.11745 0.09510 = 0.13902 -0.06062 0.09050 -0.02720 AFIX 23 H31A 2 0.487082 0.222395 0.186889 11.00000 -1.20000 H31B 2 0.518025 0.313050 0.163161 11.00000 -1.20000 AFIX 0 HKLF 4 REM cc14c_2_a.res in I2/a REM wR2 = 0.1913, GooF = S = 1.091, Restrained GooF = 1.104 for all data REM R1 = 0.0649 for 6906 Fo > 4sig(Fo) and 0.0789 for all 9032 data REM 436 parameters refined using 16 restraints END WGHT 0.0942 18.9844 REM Instructions for potential hydrogen bonds EQIV $3 -x+1, y-1/2, -z+1/2 HTAB O6 O14_$3 EQIV $4 -x+1/2, -y+3/2, -z+1/2 HTAB O3 O11_$4 EQIV $5 -x+1/2, -y+1/2, -z+1/2 HTAB C27 O6_$5 HTAB C13 O14_$3 EQIV $6 -x+1, -y+1, -z+1 HTAB O9 O10_$6 EQIV $1 x-1/2, -y+1, z HTAB C25 O8_$1 EQIV $7 x, -y+1/2, z-1/2 HTAB C30 O9_$7 REM Highest difference peak 1.116, deepest hole -1.244, 1-sigma level 0.086 Q1 1 0.4437 0.2826 0.5802 11.00000 0.05 1.12 Q2 1 0.4062 0.2012 0.5627 11.00000 0.05 0.77 Q3 1 0.4348 0.3248 0.5416 11.00000 0.05 0.68 Q4 1 0.3818 0.4127 0.1926 11.00000 0.05 0.68 Q5 1 0.4508 0.2988 0.1597 11.00000 0.05 0.63 Q6 1 0.3972 0.2604 0.5256 11.00000 0.05 0.56 Q7 1 0.4796 0.2550 0.2032 11.00000 0.05 0.53 Q8 1 0.3234 0.2798 0.5078 11.00000 0.05 0.48 Q9 1 0.3804 0.3214 0.1596 11.00000 0.05 0.47 Q10 1 0.1506 0.5482 0.3282 11.00000 0.05 0.44 Q11 1 0.4212 0.3946 0.2271 11.00000 0.05 0.43 Q12 1 0.4586 0.2781 0.5114 11.00000 0.05 0.41 Q13 1 0.4301 0.8550 0.4039 11.00000 0.05 0.40 Q14 1 0.0818 0.5714 0.3371 11.00000 0.05 0.38 Q15 1 0.1670 0.4135 0.3782 11.00000 0.05 0.37 Q16 1 0.0941 0.4359 0.3893 11.00000 0.05 0.34 Q17 1 0.3490 0.4774 0.3895 11.00000 0.05 0.33 Q18 1 0.4540 0.4831 0.4014 11.00000 0.05 0.33 Q19 1 0.0818 0.5296 0.4082 11.00000 0.05 0.33 ; _shelx_res_checksum 82109 _shelx_fab_file ; 1 1 42 -2.6285 0.1143 1 3 42 2.9618 -0.2432 2 0 42 -1.1518 -0.8633 1 2 41 5.1489 -0.3348 2 2 42 -2.7471 0.3208 1 4 41 -1.5318 0.1426 1 1 40 -2.1736 -0.1079 2 1 41 1.4521 0.2142 3 1 42 1.0428 0.3138 1 3 40 0.3620 0.1548 2 3 41 3.6834 -0.1999 1 5 40 0.1160 -0.0755 2 0 40 -2.9765 -1.0391 1 2 39 3.8112 -0.3985 2 2 40 -2.8928 -0.1090 3 2 41 -0.3921 -0.0541 1 4 39 3.0992 0.0559 2 4 40 3.1734 -0.3602 3 4 41 3.7057 -0.1033 1 6 39 -0.7783 0.1807 1 1 38 -0.4864 -0.0661 2 1 39 1.6736 -0.0343 3 1 40 2.0639 0.1429 4 1 41 1.0972 0.0544 1 3 38 -1.9121 0.0391 2 3 39 0.8383 0.0413 3 3 40 -4.1766 -0.1902 4 3 41 3.4937 0.0158 1 5 38 0.5220 0.0348 2 5 39 2.1655 0.1779 3 5 40 -6.7428 -0.1837 1 7 38 -1.5164 0.2723 2 0 38 -2.2133 0.8765 4 0 40 -3.7236 0.4553 1 2 37 1.0773 0.0919 2 2 38 0.3239 -0.1721 3 2 39 -2.1638 -0.0344 4 2 40 -0.2278 0.1372 5 2 41 -1.3253 0.1539 1 4 37 1.4311 0.0040 2 4 38 4.6453 -0.2402 3 4 39 3.7362 -0.0352 4 4 40 -4.1458 0.0672 1 6 37 -1.9777 0.0017 2 6 38 -3.7225 0.1009 3 6 39 7.0305 0.0815 1 8 37 2.3071 -0.1802 1 1 36 -0.8415 -0.0223 2 1 37 2.0554 -0.6833 3 1 38 3.0099 -0.2471 4 1 39 2.0546 -0.0386 5 1 40 -0.6767 -0.3308 1 3 36 1.5132 -0.2295 2 3 37 -2.9696 -0.1946 3 3 38 -1.1890 0.2029 4 3 39 3.0624 0.1527 5 3 40 0.6340 -0.0071 1 5 36 2.3020 0.1165 2 5 37 4.7147 0.1101 3 5 38 -1.1509 -0.2185 4 5 39 -1.1922 -0.2928 1 7 36 4.3365 0.1729 2 7 37 2.6781 0.2400 3 7 38 0.7665 0.0432 1 9 36 -2.1290 -0.3009 2 0 36 0.0394 0.9658 4 0 38 -4.5633 -0.1385 6 0 40 -2.8405 -0.8269 1 2 35 0.0172 0.1967 2 2 36 0.5926 0.0596 3 2 37 -3.5826 -0.1301 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12 6 -32 -4.2732 -0.0208 13 6 -31 0.4054 0.1624 14 6 -30 1.9449 -0.0407 15 6 -29 0.7345 -0.1461 16 6 -28 -2.9811 -0.1075 17 6 -27 1.7951 0.0544 18 6 -26 3.5616 0.0141 19 6 -25 -5.8386 -0.0714 20 6 -24 1.5783 0.1203 6 8 -38 -2.0523 -0.2415 7 8 -37 -0.6446 -0.4927 8 8 -36 -3.2946 0.1821 9 8 -35 -1.6873 0.2440 10 8 -34 -5.8541 -0.0508 11 8 -33 6.1797 0.0874 12 8 -32 -0.7065 0.1626 13 8 -31 1.0038 -0.1665 14 8 -30 -3.3993 0.0002 15 8 -29 0.9983 0.2341 16 8 -28 -3.4854 -0.0958 17 8 -27 -3.4142 -0.4431 2 1 -43 -3.3368 -0.0264 3 1 -42 2.9265 -0.2852 4 1 -41 8.0467 -0.2609 5 1 -40 -1.4815 0.2584 6 1 -39 7.7238 0.0734 7 1 -38 4.4770 -0.1356 8 1 -37 -7.2530 0.0217 9 1 -36 3.6360 -0.1577 10 1 -35 -0.1258 0.1103 11 1 -34 -5.0296 0.3008 12 1 -33 4.7793 0.0452 13 1 -32 3.9127 -0.0923 14 1 -31 -2.9682 -0.2820 15 1 -30 0.7441 -0.1646 16 1 -29 -2.3598 0.6071 17 1 -28 0.6976 0.4720 18 1 -27 -1.4159 -0.2342 19 1 -26 2.8749 -0.2019 20 1 -25 2.2827 -0.0005 21 1 -24 -0.2054 -0.3982 22 1 -23 -1.1687 0.1056 2 3 -43 3.5707 -0.1872 3 3 -42 -6.4566 -0.0008 4 3 -41 10.5401 -0.1896 5 3 -40 8.5662 -0.1296 6 3 -39 -1.3620 0.2887 7 3 -38 4.0946 -0.0790 8 3 -37 0.1237 -0.0582 9 3 -36 -3.7465 0.0891 10 3 -35 -0.9512 -0.1302 11 3 -34 -4.0390 0.0037 12 3 -33 0.7082 0.1695 13 3 -32 3.0870 0.0197 14 3 -31 2.0288 -0.2900 15 3 -30 0.7006 -0.0119 16 3 -29 2.0264 0.3122 17 3 -28 -0.2468 -0.0822 18 3 -27 0.9148 -0.0567 19 3 -26 0.3461 -0.1006 20 3 -25 0.7443 -0.1219 21 3 -24 -0.9246 0.4323 22 3 -23 0.4010 -0.3401 4 5 -41 0.4083 -0.2225 5 5 -40 -0.4105 -0.0977 6 5 -39 2.9215 -0.0006 7 5 -38 5.1949 0.2876 8 5 -37 1.9361 -0.1082 9 5 -36 0.9496 -0.0329 10 5 -35 -1.9095 -0.0730 11 5 -34 -1.4006 -0.0551 12 5 -33 -2.2070 0.0096 13 5 -32 2.6010 -0.0483 14 5 -31 -1.4091 -0.1088 15 5 -30 -1.0918 -0.0374 16 5 -29 -2.9962 -0.0644 17 5 -28 0.5645 0.1845 18 5 -27 -4.0293 -0.0242 19 5 -26 3.6176 -0.0553 20 5 -25 1.0355 0.2675 6 7 -39 -2.1046 -0.0796 7 7 -38 -0.9979 0.1529 8 7 -37 5.8160 0.1478 9 7 -36 0.1018 -0.3673 10 7 -35 0.6758 -0.1198 11 7 -34 -3.2853 -0.1064 12 7 -33 3.0152 0.0747 13 7 -32 1.2663 0.3183 14 7 -31 1.5374 -0.1086 15 7 -30 -1.9217 -0.3024 16 7 -29 2.7525 0.0713 17 7 -28 -0.3994 -0.3084 18 7 -27 -1.0330 0.2602 4 0 -42 -9.9780 -0.0637 6 0 -40 -7.9312 0.6753 8 0 -38 2.1696 -0.9540 10 0 -36 -2.3581 0.2176 12 0 -34 -0.1929 0.3843 14 0 -32 -4.1465 -0.3554 16 0 -30 2.0285 -0.3266 18 0 -28 2.4885 0.7311 20 0 -26 2.0532 0.1034 22 0 -24 -0.9623 -1.7372 3 2 -43 -2.3309 -0.0120 4 2 -42 -2.7285 0.1125 5 2 -41 -6.7400 0.2546 6 2 -40 -5.3315 0.0899 7 2 -39 2.0944 -0.1137 8 2 -38 4.7288 -0.3706 9 2 -37 -1.3669 0.0081 10 2 -36 -0.4864 0.2265 11 2 -35 2.2402 -0.0520 12 2 -34 -1.8332 -0.2781 13 2 -33 0.5108 0.0206 14 2 -32 1.6702 0.1415 15 2 -31 -3.6926 -0.0275 16 2 -30 0.2986 0.1962 17 2 -29 -0.0149 0.0868 18 2 -28 -3.0804 -0.1810 19 2 -27 -1.8415 0.1304 20 2 -26 0.1023 0.2021 21 2 -25 -0.3437 -0.1135 22 2 -24 -1.6797 -0.2170 4 4 -42 -5.0706 -0.1600 5 4 -41 -3.1318 -0.0162 6 4 -40 -4.4306 0.2109 7 4 -39 -8.2081 -0.1479 8 4 -38 0.4808 -0.3484 9 4 -37 2.1012 0.0395 10 4 -36 0.4210 0.1464 11 4 -35 -0.0477 0.0842 12 4 -34 1.1891 -0.0436 13 4 -33 -2.9806 -0.2734 14 4 -32 -2.3194 -0.1750 15 4 -31 2.5250 0.3417 16 4 -30 1.0473 0.1659 17 4 -29 0.1706 -0.0806 18 4 -28 -0.1511 0.0294 19 4 -27 -1.4958 0.0293 20 4 -26 1.9041 -0.2477 21 4 -25 2.8525 0.4988 6 6 -40 0.1710 0.1232 7 6 -39 -1.6399 0.3489 8 6 -38 -2.7680 -0.0453 9 6 -37 1.1767 0.0363 10 6 -36 0.9805 0.0173 11 6 -35 -2.4143 0.0447 12 6 -34 0.3494 0.0347 13 6 -33 -1.0904 0.1554 14 6 -32 0.1602 -0.1024 15 6 -31 1.9031 -0.3381 16 6 -30 -2.2566 0.0132 17 6 -29 2.0875 0.4369 18 6 -28 2.6223 0.0918 19 6 -27 -5.5172 -0.0985 10 8 -36 -2.8790 -0.1503 11 8 -35 3.0425 -0.0158 12 8 -34 -0.3467 0.2122 13 8 -33 0.2349 -0.0415 14 8 -32 -3.6696 0.0703 15 8 -31 1.0447 0.2353 4 1 -43 1.4161 -0.2091 5 1 -42 -1.5964 -0.0140 6 1 -41 4.8839 -0.2534 7 1 -40 -1.7520 -0.4366 8 1 -39 -1.8271 0.5815 9 1 -38 0.5944 0.4293 10 1 -37 5.4384 -0.4281 11 1 -36 -2.3318 0.0490 12 1 -35 3.9136 0.0398 13 1 -34 5.0385 -0.3495 14 1 -33 -1.5011 0.5261 15 1 -32 0.2529 0.3531 16 1 -31 -2.6091 -0.5533 17 1 -30 1.7503 -0.0631 18 1 -29 0.3776 0.4153 19 1 -28 5.3697 -0.3145 20 1 -27 -0.6846 -0.0168 21 1 -26 0.1168 0.0060 4 3 -43 4.1746 0.0793 5 3 -42 6.1377 -0.1068 6 3 -41 1.5456 0.2190 7 3 -40 -2.2743 -0.0673 8 3 -39 1.2287 0.3695 9 3 -38 -3.1870 -0.0655 10 3 -37 1.5857 -0.1387 11 3 -36 -1.0478 -0.0356 12 3 -35 -0.2836 -0.0470 13 3 -34 4.6238 0.1861 14 3 -33 2.7323 0.1188 15 3 -32 0.2854 -0.0844 16 3 -31 1.9423 -0.0126 17 3 -30 0.0145 -0.0117 18 3 -29 2.0830 -0.0136 19 3 -28 -2.4553 0.2502 20 3 -27 2.0401 -0.0347 21 3 -26 0.8256 -0.0377 6 5 -41 3.7204 0.3363 7 5 -40 2.5107 0.2971 8 5 -39 -1.1336 -0.4674 9 5 -38 -0.1872 0.1222 10 5 -37 -1.7935 0.0865 11 5 -36 1.5486 -0.0437 12 5 -35 -2.4522 0.0717 13 5 -34 1.3998 -0.0209 14 5 -33 1.7593 -0.0688 15 5 -32 -3.3820 -0.1286 16 5 -31 -2.2213 0.0052 17 5 -30 1.7794 0.1124 18 5 -29 0.5831 -0.1201 19 5 -28 1.5318 -0.0412 9 7 -38 -0.8370 -0.5880 10 7 -37 1.2778 0.1237 11 7 -36 0.7045 0.0335 12 7 -35 -0.6777 -0.0764 13 7 -34 -0.3827 0.2089 14 7 -33 2.0665 -0.2102 15 7 -32 -2.7060 -0.3576 16 7 -31 0.4386 0.2017 6 0 -42 -1.7505 0.4998 8 0 -40 -3.8121 -0.7017 10 0 -38 -6.0536 0.7344 12 0 -36 2.0531 -0.0601 14 0 -34 -5.5425 -0.7248 16 0 -32 -1.9030 1.2772 18 0 -30 -0.4325 -0.4668 20 0 -28 1.5410 -0.6650 5 2 -43 -0.5122 0.1714 6 2 -42 -6.0862 0.2658 7 2 -41 6.7868 -0.2616 8 2 -40 0.0618 0.1454 9 2 -39 -1.5352 0.1942 10 2 -38 -0.7114 -0.0236 11 2 -37 1.7386 0.1316 12 2 -36 0.0925 -0.0716 13 2 -35 -1.8478 -0.0837 14 2 -34 1.2331 -0.0509 15 2 -33 -2.4229 0.0913 16 2 -32 0.4300 0.2184 17 2 -31 -2.3190 0.1206 18 2 -30 -1.4468 -0.2013 19 2 -29 -2.0793 -0.2057 20 2 -28 0.4740 0.0681 21 2 -27 -0.6256 0.1299 6 4 -42 -3.3308 0.0130 7 4 -41 -2.0969 0.1471 8 4 -40 1.1438 -0.5347 9 4 -39 2.7767 0.1004 10 4 -38 -3.1093 -0.0261 11 4 -37 -2.7383 -0.0758 12 4 -36 -0.6250 0.0925 13 4 -35 -0.0787 -0.2651 14 4 -34 -2.7800 -0.2215 15 4 -33 4.4616 0.3480 16 4 -32 0.1786 0.3014 17 4 -31 -0.8707 -0.1170 18 4 -30 -3.4019 -0.1083 19 4 -29 2.2019 0.0093 20 4 -28 1.2531 -0.2430 9 6 -39 0.7940 -0.1510 10 6 -38 -0.9826 -0.0016 11 6 -37 -2.0604 0.0385 12 6 -36 0.7617 0.1092 13 6 -35 0.4140 0.1234 14 6 -34 -2.2656 -0.2831 15 6 -33 1.2872 -0.3898 16 6 -32 1.1161 0.1536 17 6 -31 -1.2191 0.4821 6 1 -43 1.4675 -0.3711 7 1 -42 -4.1227 -0.1530 8 1 -41 3.6539 -0.5919 9 1 -40 -2.4794 0.1706 10 1 -39 2.1798 -0.0204 11 1 -38 -0.6019 -0.2403 12 1 -37 -1.1434 -0.2045 13 1 -36 5.0141 0.1633 14 1 -35 -0.6212 0.4070 15 1 -34 -2.6373 0.1857 16 1 -33 0.6545 -0.3461 17 1 -32 -1.0570 -0.6047 18 1 -31 1.8541 0.2951 19 1 -30 3.4599 0.1886 20 1 -29 -0.2374 -0.1801 7 3 -42 -3.5443 -0.2133 8 3 -41 3.5195 -0.1178 9 3 -40 1.3530 -0.0130 10 3 -39 2.9391 0.0272 11 3 -38 0.3815 0.0320 12 3 -37 -0.5111 -0.2586 13 3 -36 2.8045 -0.2531 14 3 -35 1.7425 0.3378 15 3 -34 0.2847 0.3775 16 3 -33 0.4586 -0.1643 17 3 -32 1.4884 0.0451 18 3 -31 0.6798 0.0259 19 3 -30 -2.8479 0.0949 20 3 -29 2.2975 0.0869 9 5 -40 -1.0760 0.1343 10 5 -39 0.9716 0.2978 11 5 -38 1.5962 0.0436 12 5 -37 1.8515 0.0591 13 5 -36 -0.0651 -0.0732 14 5 -35 1.5431 -0.3360 15 5 -34 -2.6177 -0.0228 16 5 -33 -0.4177 0.4006 17 5 -32 3.8380 0.0364 18 5 -31 2.1379 -0.3835 8 0 -42 -1.2499 1.2232 10 0 -40 1.1365 -0.5359 12 0 -38 4.4013 -0.3707 14 0 -36 -3.4319 0.8041 16 0 -34 -4.0800 -0.2769 18 0 -32 -2.5036 -0.3010 20 0 -30 -1.3706 -0.2090 7 2 -43 2.0572 -0.2206 8 2 -42 -2.2293 0.8525 9 2 -41 -0.9852 0.3785 10 2 -40 2.1731 -0.1935 11 2 -39 1.3078 -0.0283 12 2 -38 1.8586 0.1481 13 2 -37 -1.9363 0.0606 14 2 -36 2.0885 0.1718 15 2 -35 1.6138 0.2313 16 2 -34 -1.0217 -0.3422 17 2 -33 -1.0224 -0.2316 18 2 -32 -0.6512 0.0673 19 2 -31 -1.4667 0.0334 9 4 -41 1.8032 0.2880 10 4 -40 -4.5833 -0.1589 11 4 -39 -2.7542 -0.0614 12 4 -38 -2.4584 0.0609 13 4 -37 0.7582 -0.0764 14 4 -36 0.3656 0.0963 15 4 -35 1.6613 0.0699 16 4 -34 -0.2824 0.0921 17 4 -33 -0.8780 0.0129 18 4 -32 -2.1005 -0.0766 9 1 -42 -2.6731 -0.4100 10 1 -41 -4.5554 0.1190 11 1 -40 -0.8369 0.1680 12 1 -39 -2.6355 -0.2525 13 1 -38 2.8353 0.2567 14 1 -37 -1.4986 -0.1557 15 1 -36 -5.6981 -0.4456 16 1 -35 1.8488 0.4503 17 1 -34 -3.8096 0.1129 18 1 -33 3.0881 -0.2600 19 1 -32 1.0092 0.0412 10 3 -41 1.0470 -0.1594 11 3 -40 0.5577 -0.0564 12 3 -39 0.4972 -0.0563 13 3 -38 2.1130 -0.3830 14 3 -37 -0.0953 0.1969 15 3 -36 1.1918 0.6185 16 3 -35 -0.8871 -0.0985 17 3 -34 -0.3559 -0.2899 18 3 -33 -0.4409 0.2039 10 0 -42 7.1054 -0.8879 12 0 -40 1.0535 -0.0799 14 0 -38 -0.4366 1.2260 16 0 -36 -3.0706 -1.7305 18 0 -34 -1.2282 0.7325 11 2 -41 0.5758 -0.0921 12 2 -40 0.3312 -0.1594 13 2 -39 -0.8338 0.0174 14 2 -38 2.5237 0.5444 15 2 -37 3.7392 0.2239 16 2 -36 -2.2213 -0.4628 17 2 -35 0.5749 -0.3712 14 1 -39 -1.2295 -0.1426 15 1 -38 -5.0850 -0.4048 0 0 0 0.0 0.0 ; _shelx_fab_checksum 66169 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 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 _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu2 0.44041(2) 0.51623(4) 0.35763(2) 0.02947(15) Uani d 1 . . Cu Cu1 0.30843(2) 0.50941(4) 0.35715(2) 0.02987(15) Uani d 1 . . O O13 0.05315(11) 0.4778(2) 0.35721(7) 0.0337(5) Uani d 1 . . O O2 0.30466(11) 0.5698(2) 0.30561(7) 0.0392(6) Uani d 1 . . O O8 0.44644(12) 0.4646(2) 0.41110(7) 0.0407(6) Uani d 1 . . O O1 0.41904(11) 0.5676(2) 0.30416(7) 0.0391(6) Uani d 1 . . O O10 0.43263(12) 0.6561(2) 0.37857(8) 0.0404(6) Uani d 1 . . O O12 0.19732(11) 0.5053(2) 0.35894(7) 0.0369(6) Uani d 1 . . O O5 0.31312(12) 0.3742(2) 0.33394(7) 0.0393(6) Uani d 1 . . O O4 0.42855(12) 0.3756(2) 0.33901(8) 0.0414(6) Uani d 1 . . O O7 0.33150(11) 0.4503(2) 0.40920(7) 0.0406(6) Uani d 1 . . O O11 0.31846(12) 0.6492(2) 0.37953(8) 0.0431(6) Uani d 1 . . O O6 0.37646(14) -0.0615(2) 0.26699(9) 0.0566(8) Uani d 1 . . H H6 0.411533 -0.095216 0.273652 0.085 Uiso d 1 . . O O14 0.49812(14) 0.3538(2) 0.21595(10) 0.0573(8) Uani d 1 . . O O3 0.30985(16) 0.7474(3) 0.13673(9) 0.0608(9) Uani d 1 . . H H3 0.269905 0.772437 0.131840 0.091 Uiso calc 1 . . C C9 0.37065(16) 0.2276(3) 0.31508(10) 0.0347(7) Uani d 1 . . C C1 0.35749(16) 0.5857(3) 0.28908(10) 0.0334(7) Uani d 1 . . C C8 0.37070(16) 0.3329(3) 0.33044(9) 0.0334(7) Uani d 1 . . C C2 0.34527(17) 0.6291(3) 0.24884(10) 0.0366(7) Uani d 1 . . C C15 0.39327(16) 0.4382(3) 0.42566(10) 0.0336(7) Uani d 1 . . C C22 0.37622(19) 0.6950(3) 0.38545(11) 0.0398(8) Uani d 1 . . C C16 0.40368(19) 0.3911(3) 0.46479(11) 0.0411(8) Uani d 1 . . O O15 0.3630(2) 0.3028(4) 0.18432(12) 0.0898(13) Uani d 1 . . C C3 0.27752(19) 0.6499(3) 0.23152(11) 0.0427(9) Uani d 1 . . H H3A 0.239946 0.636583 0.245707 0.051 Uiso calc 1 . . C C7 0.3989(2) 0.6463(4) 0.22722(13) 0.0539(11) Uani d 1 . . H H7 0.445139 0.631333 0.238242 0.065 Uiso calc 1 . . C C12 0.37601(19) 0.0322(3) 0.28385(12) 0.0445(9) Uani d 1 . . C C14 0.43073(18) 0.1694(3) 0.32141(12) 0.0449(9) Uani d 1 . . H H14 0.470813 0.197199 0.336437 0.054 Uiso calc 1 . . C C10 0.3124(2) 0.1862(4) 0.29364(13) 0.0512(10) Uani d 1 . . H H10 0.270403 0.223955 0.289909 0.061 Uiso calc 1 . . C C4 0.2644(2) 0.6894(3) 0.19413(12) 0.0473(9) Uani d 1 . . H H4 0.218118 0.703503 0.182926 0.057 Uiso calc 1 . . C C26 0.08145(18) 0.5156(4) 0.32423(12) 0.0515(11) Uani d 1 . . H H26A 0.081698 0.591269 0.324855 0.062 Uiso calc 1 . . H H26B 0.051977 0.493612 0.300078 0.062 Uiso calc 1 . . C C27 0.15447(18) 0.4770(4) 0.32362(12) 0.0534(12) Uani d 1 . . H H27A 0.153967 0.401680 0.320873 0.064 Uiso calc 1 . . H H27B 0.173591 0.506501 0.300920 0.064 Uiso calc 1 . . C C13 0.43340(18) 0.0727(3) 0.30644(12) 0.0444(9) Uani d 1 . . H H13 0.474695 0.033561 0.311605 0.053 Uiso calc 1 . . C C11 0.3151(2) 0.0892(4) 0.27750(14) 0.0577(12) Uani d 1 . . H H11 0.275376 0.061757 0.262081 0.069 Uiso calc 1 . . O O9 0.4332(3) 0.2645(6) 0.57554(15) 0.158(3) Uani d 1 . . H H9 0.475453 0.265261 0.584575 0.237 Uiso calc 1 . . C C5 0.3185(2) 0.7083(4) 0.17307(12) 0.0493(10) Uani d 1 . . C C17 0.3487(2) 0.3545(4) 0.48191(13) 0.0581(12) Uani d 1 . . H H17 0.302917 0.359420 0.468479 0.070 Uiso calc 1 . . C C25 0.09698(19) 0.5089(5) 0.39178(12) 0.0679(16) Uani d 1 . . H H25A 0.077723 0.483734 0.415122 0.081 Uiso calc 1 . . H H25B 0.098910 0.584502 0.393076 0.081 Uiso calc 1 . . C C6 0.3860(2) 0.6851(4) 0.18967(13) 0.0611(13) Uani d 1 . . H H6A 0.423384 0.695983 0.175093 0.073 Uiso calc 1 . . C C24 0.16922(19) 0.4665(5) 0.39156(12) 0.0666(15) Uani d 1 . . H H24A 0.198972 0.486336 0.415911 0.080 Uiso calc 1 . . H H24B 0.167409 0.390914 0.390270 0.080 Uiso calc 1 . . C C28 0.4463(3) 0.3372(6) 0.23929(15) 0.0812(18) Uani d 1 . . H H28A 0.454840 0.381743 0.262597 0.097 Uiso calc 1 . . H H28B 0.448857 0.265315 0.248406 0.097 Uiso calc 1 . . C C18 0.3600(3) 0.3100(5) 0.51906(16) 0.0782(17) Uani d 1 . . H H18 0.322004 0.283295 0.530427 0.094 Uiso calc 1 . . C C21 0.4693(3) 0.3848(5) 0.48548(13) 0.0758(17) Uani d 1 . . H H21 0.507538 0.410986 0.474207 0.091 Uiso calc 1 . . C C23 0.3785(3) 0.8010(4) 0.40150(16) 0.0635(12) Uani d 1 . . H H23A 0.426723 0.820561 0.409991 0.095 Uiso calc 1 . . H H23B 0.352366 0.803686 0.423833 0.095 Uiso calc 1 . . H H23C 0.357871 0.848395 0.381235 0.095 Uiso calc 1 . . C C29 0.3787(3) 0.3565(5) 0.21985(17) 0.0744(15) Uani d 1 . . H H29A 0.344515 0.337519 0.237407 0.089 Uiso calc 1 . . H H29B 0.373770 0.430747 0.214539 0.089 Uiso calc 1 . . C C19 0.4246(4) 0.3046(7) 0.53894(17) 0.116(3) Uani d 1 . . C C20 0.4805(4) 0.3411(8) 0.52241(17) 0.124(4) Uani d 1 . . H H20 0.526012 0.336326 0.536121 0.149 Uiso calc 1 . . C C30 0.4107(5) 0.3217(7) 0.16096(17) 0.116(3) Uani d 1 . . H H30A 0.408630 0.394801 0.153427 0.140 Uiso calc 1 . . H H30B 0.400532 0.280473 0.136838 0.140 Uiso calc 1 . . C C31 0.4837(4) 0.2964(6) 0.1809(2) 0.111(2) Uani d 1 . . H H31A 0.487082 0.222395 0.186889 0.133 Uiso calc 1 . . H H31B 0.518025 0.313050 0.163161 0.133 Uiso calc 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 Cu2 0.0139(2) 0.0439(3) 0.0306(3) 0.00001(17) 0.00304(18) 0.00413(19) Cu1 0.0141(2) 0.0458(3) 0.0299(3) 0.00123(17) 0.00361(18) 0.00215(19) O13 0.0140(10) 0.0547(15) 0.0323(12) -0.0001(9) 0.0024(9) -0.0018(10) O2 0.0174(10) 0.0651(17) 0.0350(13) 0.0040(10) 0.0032(9) 0.0106(11) O8 0.0192(11) 0.0681(17) 0.0344(13) 0.0011(11) 0.0019(9) 0.0134(12) O1 0.0179(10) 0.0665(17) 0.0333(12) 0.0046(10) 0.0044(9) 0.0117(11) O10 0.0242(11) 0.0463(14) 0.0505(15) -0.0023(10) 0.0043(10) -0.0021(11) O12 0.0115(10) 0.0643(17) 0.0348(13) -0.0018(9) 0.0026(9) -0.0039(11) O5 0.0208(11) 0.0492(15) 0.0481(14) -0.0002(10) 0.0055(10) -0.0067(11) O4 0.0197(11) 0.0505(15) 0.0542(16) -0.0018(10) 0.0058(10) -0.0065(12) O7 0.0195(11) 0.0685(17) 0.0341(13) -0.0011(11) 0.0049(9) 0.0095(12) O11 0.0251(12) 0.0549(16) 0.0491(15) 0.0043(11) 0.0045(10) -0.0068(12) O6 0.0317(13) 0.0620(19) 0.074(2) 0.0072(12) 0.0001(13) -0.0295(15) O14 0.0350(15) 0.0607(19) 0.078(2) -0.0055(13) 0.0151(14) -0.0013(15) O3 0.0489(17) 0.088(2) 0.0479(16) 0.0206(16) 0.0153(13) 0.0219(16) C9 0.0215(14) 0.050(2) 0.0336(17) 0.0012(13) 0.0068(13) -0.0020(15) C1 0.0244(15) 0.0438(19) 0.0319(17) 0.0028(13) 0.0035(13) 0.0018(14) C8 0.0191(14) 0.051(2) 0.0298(17) 0.0008(13) 0.0029(12) 0.0024(14) C2 0.0286(16) 0.046(2) 0.0368(18) 0.0066(14) 0.0082(14) 0.0028(15) C15 0.0218(14) 0.048(2) 0.0305(17) -0.0002(13) 0.0024(12) -0.0007(14) C22 0.0325(17) 0.050(2) 0.0359(19) 0.0023(15) 0.0022(14) 0.0023(15) C16 0.0352(18) 0.054(2) 0.0364(19) 0.0087(16) 0.0139(15) 0.0085(16) O15 0.073(3) 0.113(3) 0.078(3) -0.029(2) -0.010(2) -0.027(2) C3 0.0306(17) 0.059(2) 0.040(2) 0.0040(16) 0.0095(15) 0.0056(17) C7 0.034(2) 0.079(3) 0.050(2) 0.0111(19) 0.0100(17) 0.020(2) C12 0.0282(17) 0.058(2) 0.046(2) 0.0032(16) 0.0027(15) -0.0163(18) C14 0.0229(16) 0.054(2) 0.057(2) -0.0002(15) -0.0006(15) -0.0024(18) C10 0.0293(18) 0.062(3) 0.060(3) 0.0056(17) -0.0023(17) -0.016(2) C4 0.0341(19) 0.063(3) 0.046(2) 0.0114(17) 0.0087(16) 0.0089(18) C26 0.0169(16) 0.091(3) 0.047(2) -0.0021(17) 0.0028(15) 0.021(2) C27 0.0153(16) 0.109(4) 0.036(2) -0.0032(18) 0.0046(14) -0.004(2) C13 0.0215(16) 0.053(2) 0.058(2) 0.0058(14) 0.0001(15) -0.0053(18) C11 0.0289(18) 0.068(3) 0.072(3) 0.0014(18) -0.0059(18) -0.030(2) O9 0.147(4) 0.254(7) 0.091(3) 0.129(5) 0.079(3) 0.122(4) C5 0.042(2) 0.062(3) 0.045(2) 0.0126(18) 0.0121(17) 0.0139(19) C17 0.050(2) 0.078(3) 0.051(2) 0.006(2) 0.025(2) 0.017(2) C25 0.0136(16) 0.153(5) 0.038(2) -0.001(2) 0.0074(15) -0.019(3) C6 0.039(2) 0.094(4) 0.054(3) 0.017(2) 0.0193(19) 0.029(2) C24 0.0168(17) 0.143(5) 0.040(2) 0.008(2) 0.0041(15) 0.020(3) C28 0.056(3) 0.134(5) 0.057(3) -0.042(3) 0.021(2) -0.011(3) C18 0.100(4) 0.080(4) 0.066(3) 0.015(3) 0.054(3) 0.028(3) C21 0.047(3) 0.139(5) 0.041(2) 0.026(3) 0.004(2) 0.032(3) C23 0.052(3) 0.055(3) 0.084(3) 0.002(2) 0.010(2) -0.016(2) C29 0.046(3) 0.098(4) 0.081(4) -0.006(3) 0.015(2) -0.024(3) C19 0.132(6) 0.166(7) 0.061(3) 0.103(5) 0.049(4) 0.063(4) C20 0.091(5) 0.234(10) 0.051(3) 0.072(6) 0.024(3) 0.061(5) C30 0.172(6) 0.132(5) 0.046(3) -0.072(5) 0.020(4) -0.036(3) C31 0.117(5) 0.095(4) 0.139(5) -0.027(4) 0.090(4) -0.061(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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 O8 Cu2 O13 . 6_665 94.87(9) ? O8 Cu2 O1 . . 171.23(9) ? O8 Cu2 O10 . . 88.38(12) ? O1 Cu2 O13 . 6_665 93.90(9) ? O1 Cu2 O10 . . 90.61(12) ? O10 Cu2 O13 . 6_665 95.46(10) ? O4 Cu2 O13 . 6_665 96.05(10) ? O4 Cu2 O8 . . 88.61(12) ? O4 Cu2 O1 . . 90.65(12) ? O4 Cu2 O10 . . 168.31(10) ? O2 Cu1 O12 . . 96.93(9) ? O2 Cu1 O5 . . 89.40(11) ? O2 Cu1 O7 . . 168.97(9) ? O2 Cu1 O11 . . 88.41(12) ? O5 Cu1 O12 . . 95.24(10) ? O5 Cu1 O7 . . 90.13(12) ? O5 Cu1 O11 . . 171.36(10) ? O7 Cu1 O12 . . 94.09(9) ? O7 Cu1 O11 . . 90.42(12) ? O11 Cu1 O12 . . 93.33(10) ? C26 O13 Cu2 . 6_565 119.2(2) ? C26 O13 C25 . . 108.6(3) ? C25 O13 Cu2 . 6_565 118.0(2) ? C1 O2 Cu1 . . 123.4(2) ? C15 O8 Cu2 . . 121.6(2) ? C1 O1 Cu2 . . 121.6(2) ? C22 O10 Cu2 . . 123.5(2) ? C27 O12 Cu1 . . 116.8(2) ? C24 O12 Cu1 . . 121.7(2) ? C24 O12 C27 . . 110.1(3) ? C8 O5 Cu1 . . 121.2(2) ? C8 O4 Cu2 . . 124.0(2) ? C15 O7 Cu1 . . 123.3(2) ? C22 O11 Cu1 . . 122.5(2) ? C12 O6 H6 . . 114.7 ? C28 O14 C31 . . 109.6(4) ? C5 O3 H3 . . 109.5 ? C14 C9 C8 . . 119.7(3) ? C10 C9 C8 . . 121.4(3) ? C10 C9 C14 . . 118.9(4) ? O2 C1 O1 . . 124.8(3) ? O2 C1 C2 . . 116.6(3) ? O1 C1 C2 . . 118.7(3) ? O5 C8 C9 . . 118.4(3) ? O4 C8 O5 . . 124.4(3) ? O4 C8 C9 . . 117.2(3) ? C3 C2 C1 . . 119.7(3) ? C7 C2 C1 . . 121.9(3) ? C7 C2 C3 . . 118.4(3) ? O8 C15 O7 . . 124.6(3) ? O8 C15 C16 . . 117.5(3) ? O7 C15 C16 . . 117.9(3) ? O10 C22 O11 . . 123.8(4) ? O10 C22 C23 . . 117.4(4) ? O11 C22 C23 . . 118.7(4) ? C17 C16 C15 . . 121.3(4) ? C17 C16 C21 . . 118.4(4) ? C21 C16 C15 . . 120.2(3) ? C30 O15 C29 . . 110.3(4) ? C2 C3 H3A . . 119.4 ? C4 C3 C2 . . 121.2(3) ? C4 C3 H3A . . 119.4 ? C2 C7 H7 . . 119.6 ? C2 C7 C6 . . 120.7(4) ? C6 C7 H7 . . 119.6 ? O6 C12 C13 . . 122.5(3) ? O6 C12 C11 . . 118.1(3) ? C13 C12 C11 . . 119.4(4) ? C9 C14 H14 . . 119.3 ? C13 C14 C9 . . 121.4(3) ? C13 C14 H14 . . 119.3 ? C9 C10 H10 . . 120.0 ? C9 C10 C11 . . 120.1(4) ? C11 C10 H10 . . 120.0 ? C3 C4 H4 . . 120.0 ? C5 C4 C3 . . 120.0(4) ? C5 C4 H4 . . 120.0 ? O13 C26 H26A . . 109.4 ? O13 C26 H26B . . 109.4 ? O13 C26 C27 . . 111.3(3) ? H26A C26 H26B . . 108.0 ? C27 C26 H26A . . 109.4 ? C27 C26 H26B . . 109.4 ? O12 C27 C26 . . 110.1(3) ? O12 C27 H27A . . 109.6 ? O12 C27 H27B . . 109.6 ? C26 C27 H27A . . 109.6 ? C26 C27 H27B . . 109.6 ? H27A C27 H27B . . 108.2 ? C12 C13 H13 . . 120.0 ? C14 C13 C12 . . 119.9(3) ? C14 C13 H13 . . 120.0 ? C12 C11 H11 . . 119.9 ? C10 C11 C12 . . 120.2(4) ? C10 C11 H11 . . 119.9 ? C19 O9 H9 . . 109.5 ? O3 C5 C4 . . 123.4(4) ? O3 C5 C6 . . 117.4(4) ? C4 C5 C6 . . 119.2(4) ? C16 C17 H17 . . 119.9 ? C16 C17 C18 . . 120.1(5) ? C18 C17 H17 . . 119.9 ? O13 C25 H25A . . 109.7 ? O13 C25 H25B . . 109.7 ? O13 C25 C24 . . 110.0(4) ? H25A C25 H25B . . 108.2 ? C24 C25 H25A . . 109.7 ? C24 C25 H25B . . 109.7 ? C7 C6 C5 . . 120.5(4) ? C7 C6 H6A . . 119.7 ? C5 C6 H6A . . 119.7 ? O12 C24 C25 . . 109.4(4) ? O12 C24 H24A . . 109.8 ? O12 C24 H24B . . 109.8 ? C25 C24 H24A . . 109.8 ? C25 C24 H24B . . 109.8 ? H24A C24 H24B . . 108.2 ? O14 C28 H28A . . 108.9 ? O14 C28 H28B . . 108.9 ? O14 C28 C29 . . 113.4(5) ? H28A C28 H28B . . 107.7 ? C29 C28 H28A . . 108.9 ? C29 C28 H28B . . 108.9 ? C17 C18 H18 . . 119.7 ? C19 C18 C17 . . 120.6(5) ? C19 C18 H18 . . 119.7 ? C16 C21 H21 . . 119.3 ? C16 C21 C20 . . 121.4(5) ? C20 C21 H21 . . 119.3 ? C22 C23 H23A . . 109.5 ? C22 C23 H23B . . 109.5 ? C22 C23 H23C . . 109.5 ? H23A C23 H23B . . 109.5 ? H23A C23 H23C . . 109.5 ? H23B C23 H23C . . 109.5 ? O15 C29 C28 . . 113.7(5) ? O15 C29 H29A . . 108.8 ? O15 C29 H29B . . 108.8 ? C28 C29 H29A . . 108.8 ? C28 C29 H29B . . 108.8 ? H29A C29 H29B . . 107.7 ? O9 C19 C20 . . 120.9(7) ? C18 C19 O9 . . 118.9(7) ? C18 C19 C20 . . 120.2(5) ? C21 C20 H20 . . 120.4 ? C19 C20 C21 . . 119.1(6) ? C19 C20 H20 . . 120.4 ? O15 C30 H30A . . 109.3 ? O15 C30 H30B . . 109.3 ? O15 C30 C31 . . 111.6(6) ? H30A C30 H30B . . 108.0 ? C31 C30 H30A . . 109.3 ? C31 C30 H30B . . 109.3 ? O14 C31 C30 . . 109.6(5) ? O14 C31 H31A . . 109.8 ? O14 C31 H31B . . 109.8 ? C30 C31 H31A . . 109.8 ? C30 C31 H31B . . 109.8 ? H31A C31 H31B . . 108.2 ? 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 Cu2 O13 6_665 2.199(2) ? Cu2 O8 . 1.955(2) ? Cu2 O1 . 1.957(2) ? Cu2 O10 . 1.981(3) ? Cu2 O4 . 1.951(3) ? Cu1 O2 . 1.940(2) ? Cu1 O12 . 2.174(2) ? Cu1 O5 . 1.948(3) ? Cu1 O7 . 1.953(2) ? Cu1 O11 . 1.984(3) ? O13 C26 . 1.419(4) ? O13 C25 . 1.431(5) ? O2 C1 . 1.259(4) ? O8 C15 . 1.259(4) ? O1 C1 . 1.264(4) ? O10 C22 . 1.261(4) ? O12 C27 . 1.432(4) ? O12 C24 . 1.412(5) ? O5 C8 . 1.266(4) ? O4 C8 . 1.257(4) ? O7 C15 . 1.270(4) ? O11 C22 . 1.267(4) ? O6 H6 . 0.8199 ? O6 C12 . 1.356(5) ? O14 C28 . 1.391(5) ? O14 C31 . 1.421(7) ? O3 H3 . 0.8400 ? O3 C5 . 1.345(5) ? C9 C8 . 1.475(5) ? C9 C14 . 1.389(5) ? C9 C10 . 1.380(5) ? C1 C2 . 1.491(5) ? C2 C3 . 1.401(5) ? C2 C7 . 1.382(5) ? C15 C16 . 1.474(5) ? C22 C23 . 1.492(6) ? C16 C17 . 1.378(5) ? C16 C21 . 1.380(6) ? O15 C29 . 1.412(6) ? O15 C30 . 1.334(8) ? C3 H3A . 0.9500 ? C3 C4 . 1.383(5) ? C7 H7 . 0.9500 ? C7 C6 . 1.384(6) ? C12 C13 . 1.381(5) ? C12 C11 . 1.393(5) ? C14 H14 . 0.9500 ? C14 C13 . 1.370(6) ? C10 H10 . 0.9500 ? C10 C11 . 1.388(6) ? C4 H4 . 0.9500 ? C4 C5 . 1.382(5) ? C26 H26A . 0.9900 ? C26 H26B . 0.9900 ? C26 C27 . 1.512(5) ? C27 H27A . 0.9900 ? C27 H27B . 0.9900 ? C13 H13 . 0.9500 ? C11 H11 . 0.9500 ? O9 H9 . 0.8400 ? O9 C19 . 1.358(6) ? C5 C6 . 1.395(6) ? C17 H17 . 0.9500 ? C17 C18 . 1.399(7) ? C25 H25A . 0.9900 ? C25 H25B . 0.9900 ? C25 C24 . 1.514(5) ? C6 H6A . 0.9500 ? C24 H24A . 0.9900 ? C24 H24B . 0.9900 ? C28 H28A . 0.9900 ? C28 H28B . 0.9900 ? C28 C29 . 1.419(8) ? C18 H18 . 0.9500 ? C18 C19 . 1.352(10) ? C21 H21 . 0.9500 ? C21 C20 . 1.389(7) ? C23 H23A . 0.9800 ? C23 H23B . 0.9800 ? C23 H23C . 0.9800 ? C29 H29A . 0.9900 ? C29 H29B . 0.9900 ? C19 C20 . 1.380(11) ? C20 H20 . 0.9500 ? C30 H30A . 0.9900 ? C30 H30B . 0.9900 ? C30 C31 . 1.530(12) ? C31 H31A . 0.9900 ? C31 H31B . 0.9900 ? 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_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Cu2 O13 C26 C27 6_565 . . . -162.8(3) ? Cu2 O13 C25 C24 6_565 . . . 160.5(3) ? Cu2 O8 C15 O7 . . . . -6.6(5) ? Cu2 O8 C15 C16 . . . . 174.3(3) ? Cu2 O1 C1 O2 . . . . -2.6(5) ? Cu2 O1 C1 C2 . . . . 177.3(2) ? Cu2 O10 C22 O11 . . . . -0.4(5) ? Cu2 O10 C22 C23 . . . . 179.5(3) ? Cu2 O4 C8 O5 . . . . -2.3(5) ? Cu2 O4 C8 C9 . . . . 177.3(2) ? Cu1 O2 C1 O1 . . . . -2.3(5) ? Cu1 O2 C1 C2 . . . . 177.8(2) ? Cu1 O12 C27 C26 . . . . -158.4(3) ? Cu1 O12 C24 C25 . . . . 158.4(3) ? Cu1 O5 C8 O4 . . . . -4.5(5) ? Cu1 O5 C8 C9 . . . . 175.9(2) ? Cu1 O7 C15 O8 . . . . 1.9(5) ? Cu1 O7 C15 C16 . . . . -179.1(3) ? Cu1 O11 C22 O10 . . . . -1.5(5) ? Cu1 O11 C22 C23 . . . . 178.5(3) ? O13 C26 C27 O12 . . . . -57.2(5) ? O13 C25 C24 O12 . . . . 61.2(6) ? O2 C1 C2 C3 . . . . -0.1(5) ? O2 C1 C2 C7 . . . . -177.6(4) ? O8 C15 C16 C17 . . . . -176.1(4) ? O8 C15 C16 C21 . . . . 5.2(6) ? O1 C1 C2 C3 . . . . -180.0(4) ? O1 C1 C2 C7 . . . . 2.5(6) ? O7 C15 C16 C17 . . . . 4.7(6) ? O7 C15 C16 C21 . . . . -174.0(4) ? O6 C12 C13 C14 . . . . 177.3(4) ? O6 C12 C11 C10 . . . . -179.0(4) ? O14 C28 C29 O15 . . . . 53.8(8) ? O3 C5 C6 C7 . . . . 178.8(5) ? C9 C14 C13 C12 . . . . 1.4(6) ? C9 C10 C11 C12 . . . . 1.9(7) ? C1 C2 C3 C4 . . . . -179.4(4) ? C1 C2 C7 C6 . . . . 178.9(4) ? C8 C9 C14 C13 . . . . -177.7(4) ? C8 C9 C10 C11 . . . . 176.0(4) ? C2 C3 C4 C5 . . . . 0.5(7) ? C2 C7 C6 C5 . . . . 0.5(8) ? C15 C16 C17 C18 . . . . 179.9(5) ? C15 C16 C21 C20 . . . . 179.9(6) ? C16 C17 C18 C19 . . . . 1.6(9) ? C16 C21 C20 C19 . . . . -1.0(12) ? O15 C30 C31 O14 . . . . -57.8(8) ? C3 C2 C7 C6 . . . . 1.3(7) ? C3 C4 C5 O3 . . . . -179.4(4) ? C3 C4 C5 C6 . . . . 1.3(7) ? C7 C2 C3 C4 . . . . -1.8(7) ? C14 C9 C8 O5 . . . . -161.0(3) ? C14 C9 C8 O4 . . . . 19.3(5) ? C14 C9 C10 C11 . . . . -2.5(6) ? C10 C9 C8 O5 . . . . 20.5(5) ? C10 C9 C8 O4 . . . . -159.1(4) ? C10 C9 C14 C13 . . . . 0.8(6) ? C4 C5 C6 C7 . . . . -1.8(8) ? C26 O13 C25 C24 . . . . -59.8(5) ? C27 O12 C24 C25 . . . . -59.4(5) ? C13 C12 C11 C10 . . . . 0.3(7) ? C11 C12 C13 C14 . . . . -1.9(7) ? O9 C19 C20 C21 . . . . -177.8(8) ? C17 C16 C21 C20 . . . . 1.2(9) ? C17 C18 C19 O9 . . . . 177.5(7) ? C17 C18 C19 C20 . . . . -1.4(12) ? C25 O13 C26 C27 . . . . 58.1(5) ? C24 O12 C27 C26 . . . . 57.4(5) ? C28 O14 C31 C30 . . . . 54.1(8) ? C18 C19 C20 C21 . . . . 1.1(13) ? C21 C16 C17 C18 . . . . -1.4(8) ? C29 O15 C30 C31 . . . . 55.7(8) ? C30 O15 C29 C28 . . . . -54.5(9) ? C31 O14 C28 C29 . . . . -54.0(8) ?