#------------------------------------------------------------------------------ #$Date: 2024-05-23 04:50:14 +0300 (Thu, 23 May 2024) $ #$Revision: 292001 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/25/2312516.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_2312516 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)4 (C10 H8 N2 O2)], H2 O' _chemical_formula_moiety 'C38 H28 Cu2 N2 O14, H2 O' _chemical_formula_sum 'C38 H30 Cu2 N2 O15' _chemical_formula_weight 881.72 _chemical_name_systematic 'catena-Poly[[tetrakis(\m-4-hydroxybenzoato)dicopper(II)]-\m-(4,4-bipyridine N,N'-dioxide)]' _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _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 92.637(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.9851(8) _cell_length_b 17.7472(11) _cell_length_c 17.1294(10) _cell_measurement_reflns_used 3614 _cell_measurement_temperature 130.00(10) _cell_measurement_theta_max 75.7260 _cell_measurement_theta_min 4.4790 _cell_volume 3639.6(4) _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 130.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.2273 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.962 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Rigaku OD SuperNova Dual source diffractometer with an Atlas 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 0.0243 _diffrn_reflns_av_unetI/netI 0.0303 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 6868 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 75.925 _diffrn_reflns_theta_min 4.455 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 2.119 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.89797 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlis PRO; Rigaku OD, 2018) ; _exptl_crystal_colour 'dark green' _exptl_crystal_density_diffrn 1.609 _exptl_crystal_description block _exptl_crystal_F_000 1800 _exptl_crystal_size_max 0.316 _exptl_crystal_size_mid 0.059 _exptl_crystal_size_min 0.054 _refine_diff_density_max 0.360 _refine_diff_density_min -0.566 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 263 _refine_ls_number_reflns 3663 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0365 _refine_ls_R_factor_gt 0.0341 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+1.6515P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0960 _refine_ls_wR_factor_ref 0.0983 _reflns_number_gt 3386 _reflns_number_total 3663 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jx3083.cif _cod_data_source_block compound_8 _cod_database_code 2312516 _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_hkl_file ; 0 0 2 3274.22 46.41 0 0 3 0.17 1.61 0 0 3 0.46 0.26 0 0 4 5261.92 80.78 0 0 -4 5315.40 76.36 0 0 -5 -1.30 1.26 0 0 5 1.88 2.73 0 0 6 324.01 15.13 0 0 -6 316.74 12.36 0 0 -7 0.74 1.21 0 0 7 -0.32 3.73 0 0 -8 188.75 10.91 0 0 -9 1.63 1.59 0 0 -10 4181.04 75.96 0 0 -11 -1.16 2.47 0 0 -12 320.82 18.09 0 0 13 0.70 0.65 0 0 14 84.27 5.68 0 0 15 -0.60 1.40 0 0 16 381.29 12.85 0 0 17 -0.05 1.57 0 0 18 490.29 14.16 0 0 19 1.25 2.13 0 0 20 314.18 8.91 0 -2 0 2011.72 28.10 0 -2 1 429.23 7.65 0 2 1 397.41 7.36 0 -2 2 835.74 17.49 0 2 2 874.07 15.93 0 -2 3 60.62 5.08 0 2 3 70.37 4.61 0 -2 4 76.27 6.55 0 2 4 87.38 6.25 0 -2 -4 91.55 5.82 0 2 5 154.60 9.48 0 -2 -5 158.96 8.56 0 -2 5 157.55 9.95 0 2 6 1364.90 33.72 0 -2 -6 1422.48 31.63 0 -2 6 1427.75 35.59 0 -2 -7 89.45 7.36 0 2 7 88.16 3.93 0 2 7 90.28 8.76 0 2 -8 294.10 13.22 0 -2 -8 293.09 14.49 0 2 -9 7.69 2.52 0 -2 -9 6.42 2.75 0 2 -10 1716.91 40.48 0 -2 -10 1657.14 43.17 0 -2 -11 1122.52 35.98 0 -2 -12 702.76 28.95 0 -2 -13 289.84 18.72 0 2 13 280.68 10.65 0 -2 13 258.96 9.76 0 2 14 1.27 0.97 0 -2 14 2.15 1.09 0 2 15 94.49 6.36 0 -2 15 94.11 5.93 0 2 16 2.01 1.53 0 -2 16 1.35 1.39 0 2 17 1.92 1.79 0 -2 17 -0.52 1.49 0 -2 18 177.24 7.71 0 2 18 192.76 8.64 0 -2 19 55.05 3.93 0 2 19 69.60 5.12 0 2 20 46.05 3.77 0 2 21 157.17 5.11 0 -4 0 2633.38 39.36 0 -4 1 4197.76 56.85 0 -4 -1 4208.24 60.51 0 4 2 1077.15 17.83 0 -4 2 1114.90 18.62 0 4 3 75.78 4.51 0 4 4 8.86 2.09 0 -4 -4 8.94 2.46 0 4 5 101.22 7.29 0 -4 -5 109.71 7.86 0 -4 -6 77.83 7.26 0 4 6 81.46 7.01 0 -4 -7 967.01 28.53 0 -4 -8 512.08 21.07 0 4 -9 8.66 2.32 0 -4 -9 14.41 3.66 0 -4 -10 93.10 9.60 0 -4 -11 604.51 26.82 0 -4 -12 71.94 9.35 0 4 12 69.84 5.00 0 -4 -13 298.54 20.23 0 4 13 320.21 11.68 0 4 14 8.75 2.16 0 -4 -14 12.75 3.58 0 4 15 78.89 5.77 0 4 16 372.59 13.06 0 4 17 4.91 2.11 0 4 18 50.63 4.69 0 4 19 98.60 5.74 0 4 19 93.11 3.73 0 4 20 2.33 1.89 0 4 21 52.15 2.88 0 -6 0 6760.31 92.94 0 -6 1 54.33 4.06 0 -6 -1 48.84 4.62 0 -6 2 4.89 1.27 0 -6 -2 4.96 2.44 0 -6 -3 494.55 17.10 0 -6 -4 491.27 18.28 0 -6 -5 5838.76 93.24 0 -6 -6 345.38 16.69 0 -6 -7 538.05 21.97 0 -6 -8 1.00 1.88 0 -6 -9 18.67 4.22 0 -6 -10 1.14 2.19 0 -6 -11 232.95 17.19 0 6 11 211.57 8.75 0 6 12 190.60 8.62 0 -6 -12 208.83 17.01 0 6 12 182.87 7.00 0 -6 -13 487.55 27.12 0 6 13 465.99 12.12 0 6 13 494.36 14.92 0 6 14 15.35 2.67 0 6 14 15.87 2.02 0 6 15 128.21 7.33 0 6 16 4.19 1.92 0 6 17 371.68 12.29 0 6 18 28.57 3.45 0 6 19 18.01 2.92 0 6 19 12.25 1.33 0 6 20 6.20 1.86 0 -8 0 93.54 6.76 0 -8 -1 190.44 10.36 0 -8 1 183.26 8.97 0 -8 2 99.88 6.33 0 -8 -2 112.16 8.52 0 -8 3 56.13 4.62 0 -8 -3 66.07 7.05 0 -8 -4 182.17 11.90 0 -8 -5 1155.23 33.82 0 -8 -6 1358.16 38.74 0 -8 -7 246.50 15.99 0 -8 -8 29.19 6.02 0 -8 -9 243.85 17.36 0 -8 -10 105.53 12.00 0 8 10 104.34 5.27 0 8 11 19.40 2.65 0 -8 -11 19.04 5.58 0 8 11 15.96 2.08 0 8 12 1.67 1.25 0 -8 -12 -0.50 3.16 0 8 12 1.11 0.66 0 8 13 1.85 1.08 0 8 13 2.37 0.93 0 8 14 -1.35 1.41 0 8 14 0.68 0.53 0 8 15 166.61 7.98 0 8 15 153.93 6.47 0 8 16 306.52 10.97 0 8 17 5.09 2.14 0 8 18 83.10 4.95 0 8 19 -2.79 1.70 0 8 19 0.45 0.46 0 -10 0 892.77 25.44 0 -10 1 800.41 22.91 0 -10 -1 858.75 25.92 0 -10 2 398.19 14.87 0 -10 -2 423.27 18.20 0 -10 -3 451.88 19.87 0 -10 -4 -3.21 3.98 0 -10 -5 18.26 5.36 0 -10 -6 377.48 20.19 0 -10 -7 69.50 9.54 0 -10 8 410.89 11.59 0 -10 -8 454.80 24.38 0 10 8 449.09 11.81 0 -10 9 19.75 2.39 0 10 9 22.22 2.45 0 10 10 11.04 1.88 0 -10 -10 5.77 4.05 0 -10 10 9.98 1.75 0 -10 11 26.12 2.73 0 -10 -11 29.24 6.53 0 10 11 23.16 2.64 0 10 11 19.22 2.62 0 10 12 233.97 9.33 0 10 12 252.83 9.01 0 10 13 145.45 7.23 0 10 13 150.78 6.77 0 10 14 87.33 4.93 0 10 14 89.30 5.54 0 10 15 0.62 0.55 0 10 15 0.27 1.32 0 10 16 70.20 4.69 0 10 17 10.27 2.05 0 10 18 112.47 4.77 0 10 18 128.58 4.38 0 10 19 -0.04 0.23 0 -12 0 586.85 21.58 0 -12 1 6.59 2.03 0 -12 -1 10.03 2.94 0 -12 -2 570.05 23.43 0 -12 2 560.16 19.74 0 -12 -3 7.85 3.81 0 -12 -4 10.52 4.01 0 -12 5 431.56 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18.75 0 14 11 26.78 2.81 0 -14 11 24.50 2.66 0 -14 12 96.23 4.95 0 14 12 111.07 5.48 0 14 13 49.92 3.50 0 14 14 2.88 0.92 0 14 14 2.94 0.83 0 14 15 48.69 2.59 0 14 16 44.60 2.13 0 -16 0 253.74 9.49 0 -16 -1 86.36 5.30 0 -16 1 95.05 5.71 0 -16 -2 18.62 2.43 0 -16 2 17.60 2.53 0 -16 3 624.01 16.26 0 -16 -3 589.81 14.66 0 16 4 56.85 3.72 0 -16 4 60.03 4.62 0 -16 5 167.77 7.95 0 16 5 161.45 6.66 0 16 6 2.01 0.92 0 -16 6 1.93 1.04 0 16 7 290.37 9.42 0 -16 7 305.68 10.62 0 -16 8 223.57 8.81 0 16 8 217.70 7.95 0 -16 9 1.73 1.05 0 16 9 2.05 1.04 0 -16 10 56.85 3.97 0 16 10 58.97 3.84 0 16 11 70.65 4.05 0 -16 11 69.68 4.09 0 16 12 33.70 2.06 0 16 12 42.09 2.96 0 -16 12 38.99 2.73 0 16 13 220.48 5.34 0 -18 0 5.92 1.48 0 -18 1 65.15 4.46 0 -18 -1 59.62 4.14 0 -18 -2 7.32 1.44 0 -18 2 9.65 1.91 0 -18 3 440.55 12.70 0 -18 4 22.41 2.71 0 -18 5 36.54 3.41 0 18 5 28.16 2.38 0 -18 6 46.06 3.70 0 18 6 38.93 2.82 0 -18 7 274.08 9.24 0 18 7 264.87 7.89 0 -18 8 51.01 3.63 0 18 8 45.90 3.05 0 -18 9 11.16 1.42 0 -18 9 15.40 1.91 0 18 9 14.33 1.67 0 -18 10 32.59 2.52 0 -18 11 104.85 4.09 0 -20 0 7.97 1.28 0 -20 1 6.58 1.17 0 -20 2 28.62 2.58 0 -20 3 17.51 1.99 0 -20 4 0.61 0.66 0 -20 5 151.71 5.81 0 -20 6 2.17 0.88 0 -20 6 2.78 0.85 0 -20 7 101.40 4.14 0 -20 7 137.68 5.15 0 -20 8 74.10 3.46 0 -20 9 3.06 0.64 0 -22 0 132.67 4.14 0 -22 1 4.50 0.74 0 -22 2 13.55 1.29 0 -22 3 17.18 1.40 -1 1 21 10.90 1.46 -1 -1 20 60.95 3.73 -1 1 20 65.47 4.43 -1 1 19 47.26 4.39 -1 -1 19 43.36 3.96 -1 1 18 89.57 6.04 -1 -1 18 82.16 5.81 -1 1 17 55.35 5.03 -1 -1 17 50.53 4.74 -1 -1 16 65.70 5.21 -1 1 16 67.69 5.46 -1 -1 15 93.93 6.13 -1 1 15 93.11 6.27 -1 1 14 140.37 7.55 -1 -1 14 140.19 7.36 -1 -1 13 12.64 2.16 -1 1 13 11.80 2.10 1 -1 -11 134.31 10.65 -1 1 10 1873.61 53.37 1 -1 -10 1880.26 43.54 1 1 -10 1902.66 41.07 -1 -1 10 1877.99 54.39 -1 1 9 -3.32 4.10 1 1 -9 -0.21 0.71 -1 -1 9 1.40 3.46 1 -1 -9 1.21 1.15 -1 -1 8 97.77 10.46 1 -1 -8 95.86 7.60 -1 1 8 98.88 10.35 1 1 -8 95.01 6.77 -1 1 7 87.61 9.01 1 1 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1.31 1 1 14 38.30 3.94 1 -1 14 40.26 3.89 1 -1 15 55.23 4.64 1 1 15 52.82 4.66 1 -1 16 381.06 12.72 1 1 16 384.62 13.09 1 -1 17 -1.00 1.45 1 1 17 -0.21 1.22 1 1 18 360.40 11.71 1 -1 18 351.77 11.27 1 -1 19 20.37 2.65 1 1 19 19.37 2.81 1 1 20 206.21 7.02 -1 3 21 17.75 1.92 -1 3 20 27.68 3.33 -1 3 19 3.76 2.70 -1 3 18 131.30 5.02 -1 -3 18 125.15 6.24 -1 -3 17 167.63 7.89 -1 3 17 193.58 9.24 -1 -3 16 117.30 6.73 -1 3 16 127.67 7.45 -1 3 15 45.60 4.47 -1 -3 15 44.88 4.14 -1 3 14 85.50 5.86 -1 -3 14 74.27 5.30 -1 -3 13 713.51 17.58 1 -3 -13 782.99 31.33 -1 3 13 780.89 19.11 -1 3 12 368.40 12.14 1 -3 -12 385.31 20.87 1 -3 -11 219.88 14.91 -1 3 10 215.04 16.23 1 -3 -10 197.33 13.37 -1 -3 9 388.06 22.02 -1 3 9 378.75 20.33 1 -3 -9 361.41 17.62 1 -3 -8 14.40 3.33 -1 3 8 13.84 4.49 -1 -3 8 15.31 4.80 1 3 -8 11.80 2.01 -1 -3 7 1357.28 37.63 1 3 -7 1272.14 25.76 -1 3 7 1331.31 35.77 1 -3 -7 1282.15 31.62 1 -3 -6 283.92 12.20 1 3 -6 268.34 8.75 -1 3 6 283.45 13.71 -1 -3 6 304.22 15.44 -1 3 5 3891.03 65.04 1 -3 -5 3852.69 61.91 -1 -3 5 3898.23 67.57 -1 3 4 2046.21 38.01 1 -3 -4 2041.91 36.77 -1 -3 4 2035.55 39.71 -1 3 3 9999.00 130.28 -1 -3 3 9915.29 133.73 -1 -3 2 4990.02 61.20 -1 -3 2 4901.82 69.18 -1 -3 1 1227.77 18.35 -1 -3 1 1204.23 20.18 -1 -3 0 3709.42 51.11 1 -3 0 3760.21 51.72 1 -3 1 747.18 14.16 -1 -3 -1 691.91 15.72 -1 -3 -2 1256.02 25.31 -1 -3 -5 376.45 15.05 -1 -3 -6 305.87 14.43 1 3 7 1603.16 29.09 -1 -3 -7 1476.99 37.49 1 3 8 1890.01 32.99 -1 -3 -8 1834.81 44.55 -1 -3 -9 844.43 29.40 -1 -3 -10 216.87 15.20 -1 3 -10 230.11 14.55 -1 -3 -11 804.62 32.05 -1 3 -11 881.23 30.88 -1 -3 -12 226.62 16.94 1 3 12 203.64 8.75 -1 -3 -13 972.49 37.67 1 -3 13 872.69 19.96 1 3 13 947.42 21.89 1 3 14 64.65 5.21 -1 -3 -14 55.71 8.99 1 -3 14 60.70 4.61 1 3 15 703.39 18.87 1 -3 15 688.73 17.33 1 -3 16 342.54 11.29 1 3 16 354.35 12.63 1 3 17 36.04 3.93 1 -3 17 28.43 3.17 1 3 18 311.21 10.93 1 3 19 36.98 3.62 1 3 20 48.44 3.65 1 3 21 58.49 2.96 -1 5 21 75.86 3.24 -1 5 20 3.34 2.09 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536.86 14.25 8 6 0 6.77 3.20 8 6 0 5.15 1.37 8 -6 0 7.24 1.51 8 6 1 496.30 25.02 8 -6 1 545.46 14.27 8 6 1 529.84 14.28 8 -6 2 40.77 3.56 8 6 2 28.62 5.85 8 6 2 37.50 3.52 8 6 3 -0.51 1.94 8 6 3 1.91 1.03 8 -6 3 1.90 0.74 8 6 4 112.28 11.86 8 -6 4 116.71 6.15 8 6 4 108.86 6.17 8 -6 5 1.05 0.95 8 6 5 1.26 1.31 8 -6 6 17.50 2.43 8 -6 6 16.03 2.23 8 6 6 21.19 5.47 -8 -6 -6 19.05 5.34 8 6 7 138.00 13.34 8 -6 7 133.02 6.56 -8 -6 -7 146.18 15.32 8 -6 7 136.25 6.44 8 -6 8 78.80 4.91 8 -6 9 10.69 1.71 8 6 9 12.95 2.43 8 6 10 174.93 8.92 8 6 11 75.66 5.64 8 6 12 9.34 2.06 8 6 13 15.27 2.52 8 6 14 0.22 0.91 8 6 15 146.78 5.91 8 6 16 17.55 1.70 -8 8 16 6.79 1.07 -8 -8 15 16.20 1.57 -8 8 15 17.10 1.87 -8 -8 14 0.78 0.62 -8 8 14 2.27 1.06 -8 -8 13 256.77 8.37 -8 8 13 261.44 8.98 -8 -8 12 35.66 3.21 -8 8 12 36.80 3.47 -8 -8 11 259.03 9.07 -8 8 11 202.60 9.10 -8 -8 10 67.35 4.67 -8 8 10 64.26 4.96 -8 -8 9 131.60 6.65 -8 -8 8 141.87 6.94 -8 -8 7 8.97 1.77 -8 -8 6 164.52 7.31 -8 -8 5 5.65 1.39 -8 -8 4 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376.38 11.36 -10 2 6 379.18 11.34 10 2 -5 705.81 16.59 10 -2 -5 719.55 17.08 -10 -2 5 685.66 16.03 -10 2 5 681.06 15.88 10 2 -4 215.94 8.47 10 -2 -4 206.67 8.51 -10 -2 4 200.65 7.63 -10 2 4 194.05 7.40 10 2 -3 0.92 0.79 10 -2 -3 2.10 1.11 10 2 -3 2.24 2.11 -10 -2 3 0.55 0.56 10 2 -2 6.78 3.11 10 2 -2 5.34 1.36 10 -2 -2 5.55 1.41 10 2 -1 429.60 12.92 10 -2 -1 417.51 12.97 10 2 -1 416.10 23.06 10 2 0 686.47 17.28 10 -2 0 696.01 17.48 10 -2 0 733.67 31.18 10 2 0 670.78 30.13 10 2 1 450.32 13.50 10 -2 1 457.14 13.67 10 -2 1 477.26 24.88 10 2 1 455.23 24.55 10 2 2 296.47 10.64 10 -2 2 293.32 10.75 10 -2 2 297.80 19.64 10 2 2 293.65 19.77 10 2 3 4.25 1.28 10 -2 3 4.98 1.51 10 2 4 295.48 10.63 10 -2 4 282.35 10.41 10 2 5 84.64 5.45 10 -2 5 81.50 5.30 10 2 6 23.86 2.86 10 -2 6 24.98 2.82 10 2 7 44.16 3.79 10 -2 7 44.48 3.65 10 2 8 42.37 3.55 10 -2 8 43.99 3.51 10 -2 9 10.60 2.24 10 2 9 9.25 2.06 10 -2 10 353.00 11.39 10 2 10 360.37 12.37 10 -2 11 144.62 6.47 10 2 11 137.07 7.03 10 2 12 82.39 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108.19 6.21 10 4 3 107.02 6.31 10 -4 3 106.64 6.21 10 4 4 63.52 4.80 10 -4 4 63.96 4.74 10 4 5 399.51 12.72 10 -4 5 406.66 12.50 10 4 6 26.36 3.06 10 -4 6 27.57 3.00 10 -4 7 125.36 6.17 10 -4 8 164.03 6.70 10 4 9 197.02 9.12 10 4 10 107.95 6.49 10 4 11 2.39 1.13 10 4 12 198.26 7.86 10 4 13 54.21 3.60 10 4 14 46.46 2.86 -10 -6 15 0.11 0.26 -10 6 15 0.63 0.48 -10 -6 14 9.85 1.30 -10 6 14 10.69 1.41 -10 -6 13 202.12 6.67 -10 6 13 190.46 6.55 -10 -6 12 26.41 2.53 -10 6 12 26.38 2.57 -10 -6 11 388.01 10.90 -10 6 11 365.02 10.55 -10 -6 10 27.31 2.84 -10 6 10 24.38 2.65 -10 -6 9 0.85 0.94 -10 6 9 -0.48 0.96 -10 -6 8 2.95 1.15 -10 6 8 2.54 1.08 -10 -6 7 0.55 0.83 10 -6 -7 0.10 0.56 -10 6 7 0.25 0.59 -10 -6 6 67.36 4.50 10 -6 -6 71.77 4.86 -10 6 6 65.60 4.26 -10 -6 5 104.76 5.72 10 -6 -5 120.11 6.53 -10 6 5 112.04 5.50 -10 -6 4 181.93 7.47 -10 -6 3 293.43 9.54 10 -6 -3 305.37 10.29 10 -6 -2 894.78 19.82 10 6 -2 917.35 20.38 10 -6 -1 864.10 19.65 10 6 -1 860.37 20.17 10 6 0 2.76 0.97 10 -6 0 1.74 0.96 10 -6 0 1.40 0.79 10 6 1 10.75 2.14 10 -6 1 11.66 2.18 10 -6 1 10.59 2.10 10 6 2 13.11 2.32 10 -6 2 14.38 2.36 10 -6 2 10.84 2.06 10 -6 3 7.98 1.79 10 -6 3 6.43 1.69 10 -6 4 63.02 4.65 10 -6 4 60.38 4.63 10 -6 5 89.66 5.49 10 -6 5 87.98 5.36 10 -6 6 191.35 7.97 10 -6 6 186.27 7.82 10 -6 7 185.95 7.39 10 6 8 31.38 3.67 10 6 9 26.93 3.29 10 6 10 0.12 1.05 10 6 11 38.12 3.43 10 6 12 6.21 1.39 10 6 13 15.36 1.80 10 6 14 0.06 0.49 -10 -8 14 45.40 2.36 -10 8 14 45.48 2.46 -10 -8 13 460.59 10.10 -10 8 13 456.11 10.08 -10 -8 12 99.87 4.52 -10 8 12 89.92 4.34 -10 -8 11 455.71 11.42 -10 8 11 431.07 10.90 -10 -8 10 15.70 2.14 -10 8 10 13.97 1.84 -10 -8 9 19.90 2.44 -10 8 9 14.91 2.00 -10 -8 8 45.32 3.62 -10 8 8 45.23 3.43 -10 -8 7 24.19 2.67 10 -8 -7 21.93 2.48 -10 8 7 24.28 2.50 -10 -8 6 93.13 5.32 -10 8 6 92.85 4.92 -10 -8 5 30.82 3.12 -10 -8 4 68.55 4.49 10 -8 -4 77.80 4.66 -10 -8 3 517.98 13.33 10 -8 -3 519.75 13.83 -10 -8 2 95.05 5.08 10 -8 -2 96.97 5.64 -10 -8 1 115.63 5.45 10 -8 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85.36 4.91 -11 1 7 91.54 5.08 11 -1 -6 61.59 4.19 -11 -1 6 62.88 4.14 -11 1 6 64.06 4.17 11 1 -5 26.52 2.79 11 -1 -5 21.83 2.62 -11 -1 5 24.29 2.59 -11 1 5 25.10 2.53 11 1 -4 27.97 3.00 11 -1 -4 26.61 2.98 -11 -1 4 24.50 2.50 11 1 -3 12.39 2.03 11 -1 -3 11.60 2.08 11 1 -2 24.84 2.95 11 -1 -2 24.94 2.96 11 1 -1 88.97 5.67 11 -1 -1 87.70 5.61 11 1 0 177.23 8.15 11 -1 0 171.82 8.09 11 1 1 143.25 7.27 11 -1 1 146.56 7.41 11 1 2 78.53 5.33 11 -1 2 83.52 5.52 11 1 3 479.31 14.00 11 -1 3 480.75 14.11 11 1 4 73.33 5.04 11 -1 4 72.00 5.01 11 1 5 48.07 4.04 11 -1 5 47.30 3.95 11 1 6 1.52 0.92 11 -1 6 0.27 0.66 11 1 7 51.88 3.93 11 -1 7 50.16 3.79 11 -1 8 116.09 5.52 11 -1 8 112.12 6.37 11 1 8 113.75 6.55 11 -1 9 0.40 0.83 11 1 9 0.13 0.93 11 -1 10 245.83 8.63 11 1 10 244.10 9.05 11 -1 11 60.62 3.67 11 1 11 58.70 3.88 11 1 12 72.23 3.86 11 1 13 7.84 1.04 -11 -3 15 1.65 0.44 -11 3 15 1.69 0.46 -11 -3 14 -0.64 0.53 -11 3 14 0.37 0.43 -11 -3 13 3.11 0.86 -11 3 13 2.69 0.82 -11 3 12 4.77 1.08 -11 -3 11 64.10 3.92 -11 3 11 64.12 3.93 -11 -3 10 0.65 0.87 -11 3 10 1.11 0.78 -11 -3 9 15.35 2.15 -11 3 9 16.54 2.12 -11 -3 8 102.59 5.35 -11 3 8 101.75 5.31 -11 -3 7 147.75 6.66 -11 3 7 163.70 6.75 11 -3 -6 286.91 9.60 -11 -3 6 269.52 9.17 -11 3 6 280.64 9.02 11 3 -5 10.35 1.78 11 -3 -5 11.59 1.97 -11 3 5 10.30 1.62 11 3 -4 5.67 1.41 11 -3 -4 6.23 1.67 11 3 -3 316.18 10.71 11 -3 -3 309.93 10.99 11 3 -2 131.06 6.79 11 -3 -2 127.11 6.80 11 3 -1 75.66 5.20 11 -3 -1 78.91 5.32 11 3 0 29.11 3.29 11 -3 0 33.04 3.45 11 3 1 0.56 0.95 11 -3 1 1.31 1.00 11 3 2 12.94 2.27 11 -3 2 11.64 2.06 11 3 3 318.57 11.18 11 -3 3 316.78 11.08 11 3 4 82.66 5.48 11 -3 4 86.70 5.45 11 3 5 94.28 5.74 11 -3 5 90.70 5.51 11 3 6 7.84 1.68 11 -3 6 9.06 1.73 11 -3 7 30.88 2.88 11 -3 8 90.64 4.65 11 -3 8 79.40 4.92 11 3 8 96.44 6.10 11 3 9 10.40 2.18 11 3 10 242.37 9.04 11 3 11 0.16 0.72 11 3 12 1.84 0.80 11 3 13 8.19 1.14 -11 -5 14 1.15 0.43 -11 5 14 1.21 0.47 -11 -5 13 167.55 5.49 -11 5 13 161.78 5.27 -11 -5 12 17.29 1.88 -11 5 12 14.66 1.66 -11 -5 11 247.43 7.81 -11 5 11 236.98 7.50 -11 -5 10 18.79 2.17 -11 5 10 21.26 2.24 -11 -5 9 15.70 2.11 -11 5 9 15.29 1.97 -11 -5 8 70.48 4.37 -11 5 8 71.37 4.23 -11 -5 7 39.91 3.34 11 -5 -7 34.64 2.95 -11 5 7 45.01 3.29 -11 -5 6 2.31 0.85 11 -5 -6 2.07 0.94 -11 5 6 3.06 1.10 -11 -5 5 361.60 10.64 11 -5 -5 368.61 11.51 -11 -5 4 5.02 1.19 11 -5 -4 5.39 1.51 -11 -5 3 151.20 6.30 11 5 -3 165.84 7.43 11 -5 -3 163.59 7.71 11 5 -2 1020.81 21.99 11 -5 -2 1029.71 22.37 11 5 -1 401.17 12.61 11 -5 -1 389.60 12.66 11 5 0 62.17 4.77 11 -5 0 57.36 4.60 11 5 1 -0.94 1.14 11 -5 1 0.56 0.80 11 5 2 35.17 3.67 11 -5 2 35.89 3.65 11 5 3 339.86 11.62 11 -5 3 332.50 11.34 11 -5 4 76.68 5.03 11 -5 5 203.36 8.17 11 -5 6 13.12 1.94 11 -5 7 235.38 8.02 11 -5 8 26.54 2.30 11 5 8 33.34 3.42 11 5 9 23.60 2.80 11 5 10 7.46 1.71 11 5 11 11.86 1.76 11 5 12 43.14 2.88 11 5 13 57.59 2.76 -11 -7 13 221.97 5.78 -11 7 13 215.63 5.56 -11 -7 12 2.55 0.80 -11 7 12 2.29 0.66 -11 -7 11 130.94 5.15 -11 7 11 122.65 4.74 -11 -7 10 123.42 5.31 -11 7 10 124.27 5.01 -11 -7 9 13.77 1.94 -11 7 9 12.97 1.67 -11 -7 8 5.63 1.37 -11 7 8 6.60 1.28 -11 -7 7 34.92 3.06 11 -7 -7 32.12 2.74 -11 7 7 36.24 2.78 -11 -7 6 3.49 1.16 11 -7 -6 3.97 1.13 -11 -7 5 651.42 15.14 11 -7 -5 691.22 16.35 -11 -7 4 0.62 0.79 11 -7 -4 1.07 0.97 -11 -7 3 334.85 9.76 11 -7 -3 371.14 11.90 11 -7 -2 108.96 6.29 11 -7 -1 95.45 5.96 11 -7 0 3.01 1.39 11 -7 1 117.68 6.21 11 -7 1 121.70 6.67 11 -7 2 47.68 3.95 11 -7 2 46.88 4.04 11 -7 3 2.17 1.03 11 -7 4 27.90 2.99 11 -7 5 529.29 13.60 11 -7 6 5.43 1.25 11 -7 7 188.45 6.63 11 7 7 207.88 8.63 11 7 8 46.41 3.86 11 7 9 2.03 1.09 11 7 10 16.33 2.06 11 7 11 9.97 1.41 11 7 12 1.95 0.64 -11 -9 12 110.84 3.72 -11 9 12 93.62 3.15 -11 -9 11 159.08 5.20 -11 9 11 151.75 4.62 -11 -9 10 55.68 3.17 -11 9 10 51.59 2.75 -11 -9 9 14.98 1.77 -11 9 9 14.08 1.49 -11 -9 8 121.59 5.20 -11 9 8 115.51 4.49 -11 -9 7 4.46 1.13 11 -9 -7 3.24 0.82 -11 -9 6 201.95 7.20 11 -9 -6 195.81 7.26 -11 -9 5 92.58 4.73 11 -9 -5 97.29 5.28 -11 -9 4 3.47 0.93 11 -9 -4 3.37 1.30 -11 -9 3 136.85 5.62 11 -9 -3 143.13 6.88 -11 -9 2 207.87 6.91 11 -9 -2 244.05 9.22 11 -9 -1 72.32 4.63 11 -9 -1 77.24 5.15 11 -9 0 80.76 4.92 11 -9 0 85.28 5.43 11 -9 1 24.15 2.71 11 -9 1 24.99 2.92 11 -9 2 212.67 8.13 11 -9 2 221.38 8.54 11 -9 3 1.42 1.00 11 -9 3 0.08 0.68 11 -9 4 34.35 3.14 11 -9 4 31.12 2.94 11 -9 5 386.70 10.56 11 9 5 423.26 12.13 11 -9 6 2.33 0.78 11 9 6 3.77 1.22 11 9 7 88.61 4.95 11 9 8 202.90 7.20 11 9 9 11.89 1.56 11 9 10 108.33 4.27 -11 -11 10 61.43 2.77 -11 -11 10 57.32 2.71 -11 -11 9 2.79 0.72 -11 -11 8 119.02 4.53 -11 -11 7 76.67 3.71 11 -11 -7 65.36 3.29 -11 -11 6 305.68 8.17 11 -11 -6 288.90 8.20 -11 -11 5 5.56 1.12 11 -11 -5 6.64 1.35 -11 -11 4 6.43 1.13 11 -11 -4 6.09 1.31 11 -11 -3 1.53 0.81 11 -11 -2 314.76 9.93 11 -11 -1 17.50 2.08 11 -11 -1 19.74 2.43 11 -11 0 322.80 9.59 11 -11 0 357.11 10.66 11 -11 1 2.91 1.04 11 -11 1 3.33 1.20 11 -11 2 274.13 8.56 11 -11 2 270.65 8.70 11 -11 3 77.53 4.34 11 -11 3 72.32 4.15 11 -11 4 300.39 8.73 11 -11 4 280.32 8.18 11 -11 5 53.26 3.10 11 11 5 48.80 3.17 11 11 6 8.53 1.21 11 11 7 23.79 1.92 11 11 9 36.44 1.81 -11 -13 7 54.94 2.45 -11 -13 6 18.31 1.44 11 -13 -6 16.67 1.43 -11 -13 5 32.06 1.90 11 -13 -5 42.99 2.60 11 -13 -4 2.83 0.85 11 -13 -3 16.58 1.85 11 -13 -2 2.15 0.78 11 -13 -1 1.36 0.77 11 -13 0 249.72 7.65 11 -13 1 0.31 0.56 11 -13 1 0.02 0.45 11 -13 2 59.90 3.27 11 -13 2 59.37 3.33 11 -13 3 0.59 0.41 11 -13 4 4.43 0.77 11 -15 -3 33.90 1.88 11 -15 -2 14.63 1.30 11 -15 -1 2.65 0.65 11 -15 0 60.28 2.65 -12 0 13 -0.35 0.38 -12 0 12 55.82 2.95 -12 0 11 0.74 0.63 -12 0 10 39.13 2.81 -12 0 9 1.05 0.73 -12 0 8 443.23 11.03 -12 0 7 -0.85 0.75 12 0 -6 19.83 2.17 -12 0 6 22.00 2.19 12 0 -5 -1.46 0.85 -12 0 5 -0.37 0.41 12 0 -4 13.01 1.97 12 0 -3 0.38 0.77 12 0 -2 25.47 2.97 12 0 -1 0.97 1.01 12 0 0 248.85 9.52 12 0 1 0.42 0.85 12 0 2 24.48 2.93 12 0 3 0.03 0.83 12 0 4 65.72 4.54 12 0 5 1.44 1.01 12 0 6 75.07 4.55 12 0 7 0.30 0.62 12 0 7 0.65 0.78 12 0 8 326.30 10.29 12 0 9 0.35 0.63 12 0 10 269.59 7.75 -12 -2 13 46.13 2.40 -12 2 13 45.61 2.29 -12 -2 12 0.74 0.41 -12 2 12 1.37 0.62 -12 2 11 11.13 1.41 -12 2 10 53.66 3.15 -12 2 9 4.26 0.99 -12 2 8 9.84 1.45 -12 2 7 55.54 3.43 12 -2 -6 1.08 0.81 -12 2 6 -0.94 0.79 12 2 -5 5.63 1.25 12 -2 -5 7.60 1.52 12 2 -4 0.11 0.65 12 -2 -4 0.51 0.60 12 2 -3 680.04 16.31 12 -2 -3 682.31 16.58 12 2 -2 575.77 15.02 12 -2 -2 575.38 15.28 12 2 -1 1.08 0.91 12 -2 -1 1.52 0.94 12 2 0 151.81 7.32 12 -2 0 154.74 7.41 12 2 1 8.83 1.86 12 -2 1 10.16 1.91 12 2 2 32.84 3.33 12 -2 2 36.22 3.53 12 2 3 94.65 5.63 12 -2 3 89.99 5.44 12 2 4 12.87 2.11 12 -2 4 10.40 1.87 12 2 5 31.87 3.11 12 -2 5 32.86 3.09 12 -2 6 6.26 1.39 12 -2 7 98.31 4.76 12 -2 7 86.59 5.00 12 -2 8 51.78 3.13 12 -2 8 47.52 3.41 12 2 8 53.56 4.05 12 2 9 2.17 0.93 12 2 10 44.83 3.17 12 2 11 1.77 0.61 -12 -4 13 60.08 2.54 -12 4 13 51.27 2.22 -12 -4 12 50.12 2.67 -12 4 12 47.76 2.44 -12 -4 11 37.48 2.52 -12 4 11 33.37 2.25 -12 -4 10 64.17 3.54 -12 4 10 62.03 3.22 -12 -4 9 6.46 1.26 -12 4 9 5.74 1.04 -12 -4 8 178.38 6.52 -12 4 8 185.34 6.16 -12 -4 7 93.83 4.70 -12 4 7 94.43 4.31 -12 -4 6 374.05 10.09 12 -4 -6 382.02 10.50 -12 -4 5 48.79 3.29 12 -4 -5 48.61 3.68 -12 -4 4 113.79 5.07 12 -4 -4 130.56 6.28 12 4 -3 1.11 0.90 12 -4 -3 0.94 0.92 12 4 -2 20.94 2.58 12 -4 -2 18.05 2.44 12 4 -1 40.00 3.68 12 -4 -1 41.88 3.78 12 4 0 11.26 2.11 12 -4 0 10.93 2.08 12 4 1 208.12 8.57 12 -4 1 213.04 8.67 12 4 2 25.00 2.98 12 -4 2 25.70 2.90 12 -4 3 316.48 10.48 12 -4 4 3.95 1.19 12 -4 5 322.02 9.89 12 -4 6 15.13 1.85 12 -4 7 15.38 1.77 12 4 7 15.53 2.30 12 4 8 7.74 1.71 12 4 9 2.04 0.88 12 4 10 69.79 3.90 12 4 11 21.24 1.81 -12 -6 12 0.51 0.35 -12 -6 11 62.41 3.03 -12 6 11 58.65 2.63 -12 -6 10 4.69 0.99 -12 6 10 4.64 0.80 -12 -6 9 1.66 0.71 -12 6 9 1.60 0.57 -12 -6 8 -0.75 0.70 -12 6 8 0.76 0.60 -12 -6 7 203.92 6.78 12 -6 -7 170.20 5.95 -12 -6 6 23.03 2.18 12 -6 -6 22.11 2.22 -12 -6 5 164.45 6.06 12 -6 -5 167.24 6.75 -12 -6 4 1.52 0.74 12 -6 -4 2.20 0.78 12 -6 -3 270.38 9.40 12 -6 -2 10.31 1.91 12 -6 -1 1.99 1.10 12 -6 0 15.86 2.32 12 -6 1 7.54 1.73 12 -6 2 26.93 2.88 12 -6 3 221.35 8.28 12 -6 4 44.24 3.39 12 -6 5 516.65 12.60 12 -6 6 0.46 0.52 12 6 6 0.07 1.10 12 -6 7 66.47 3.36 12 6 7 66.02 4.41 12 6 8 62.09 4.04 12 6 9 8.48 1.50 12 6 10 18.67 1.80 -12 -8 11 18.21 1.35 -12 -8 10 167.66 4.99 -12 -8 9 0.47 0.47 -12 -8 8 189.17 5.95 -12 -8 7 96.09 4.15 12 -8 -7 76.29 3.50 -12 -8 6 0.60 0.48 12 -8 -6 1.14 0.45 -12 -8 5 287.08 7.83 12 -8 -5 289.84 8.64 -12 -8 4 -0.84 0.59 12 -8 -4 0.75 0.69 12 -8 -3 5.90 1.40 12 -8 -2 67.87 4.36 12 -8 -1 23.06 2.51 12 -8 0 90.33 5.09 12 -8 1 -0.02 0.87 12 -8 2 146.55 6.38 12 -8 3 257.40 8.42 12 -8 4 34.04 2.78 12 -8 5 188.59 6.43 12 8 5 194.89 7.44 12 -8 6 4.50 0.88 12 8 6 5.69 1.35 12 8 7 192.79 6.83 12 8 8 114.53 4.73 12 8 9 2.65 0.68 -12 -10 8 162.33 4.66 -12 -10 7 24.38 1.80 -12 -10 6 67.44 3.08 12 -10 -6 56.57 2.93 12 -10 -5 93.96 4.17 12 -10 -4 9.41 1.40 12 -10 -3 30.65 2.61 12 -10 -2 108.64 5.06 12 -10 -1 36.67 2.94 12 -10 0 72.41 4.14 12 -10 1 1.66 0.73 12 -10 2 105.19 4.78 12 10 2 81.50 4.13 12 -10 3 0.33 0.59 12 10 3 -0.13 0.44 12 -10 4 21.11 1.90 12 10 4 17.57 1.83 12 -10 5 116.48 4.10 12 10 5 105.57 4.39 12 10 6 48.02 2.66 12 -12 -5 3.71 0.65 12 -12 -4 32.07 2.09 12 -12 -3 3.14 0.76 12 -12 -2 32.16 2.27 12 -12 -1 -0.20 0.50 12 -12 0 298.45 7.72 12 -12 1 6.55 1.01 12 -12 2 68.18 3.16 12 -12 3 3.13 0.65 -13 -1 11 -0.23 0.33 -13 1 11 0.41 0.35 -13 -1 10 49.17 2.55 -13 -1 9 18.92 1.68 -13 -1 8 165.35 5.33 -13 -1 7 15.06 1.57 -13 -1 6 -1.12 0.71 13 1 -5 -0.29 0.53 13 -1 -5 -0.05 0.51 13 1 -4 10.09 1.53 13 -1 -4 11.05 1.71 13 1 -3 0.83 0.75 13 -1 -3 0.63 0.67 13 1 -2 350.41 10.46 13 -1 -2 356.55 10.50 13 1 -1 22.98 2.55 13 -1 -1 23.90 2.64 13 1 0 98.97 5.32 13 -1 0 99.44 5.35 13 1 1 52.29 3.87 13 -1 1 56.18 4.02 13 1 2 32.99 3.09 13 -1 2 33.71 3.05 13 1 3 47.66 3.59 13 -1 3 47.55 3.54 13 1 4 0.71 0.77 13 -1 4 0.50 0.68 13 -1 5 2.43 0.88 13 -1 6 12.06 1.56 13 -1 6 9.23 1.55 13 1 6 11.45 1.86 13 -1 7 1.70 0.71 13 1 7 1.28 0.67 13 1 8 55.62 3.29 13 1 9 3.63 0.73 -13 -3 11 3.16 0.59 -13 -3 10 147.80 4.50 -13 -3 9 93.23 3.71 -13 -3 8 16.65 1.61 -13 -3 7 272.51 7.18 -13 -3 6 69.23 3.34 13 -3 -6 61.74 3.28 13 -3 -5 154.95 5.84 13 -3 -4 17.37 2.01 13 -3 -3 121.84 5.64 13 3 -2 33.60 2.95 13 -3 -2 33.13 2.98 13 3 -1 54.69 3.85 13 -3 -1 55.17 3.92 13 3 0 395.96 11.30 13 -3 0 408.56 11.48 13 3 1 149.01 6.61 13 -3 1 162.77 6.76 13 -3 2 21.11 2.40 13 -3 3 216.39 7.67 13 -3 4 6.88 1.31 13 -3 5 283.48 8.28 13 -3 6 10.27 1.37 13 3 6 9.42 1.69 13 3 7 49.10 3.42 13 3 8 52.44 3.28 13 3 9 0.41 0.44 -13 -5 10 2.27 0.48 -13 -5 9 1.15 0.46 -13 -5 8 0.35 0.32 -13 -5 7 104.60 3.95 -13 -5 6 29.43 2.01 13 -5 -6 25.51 1.98 13 -5 -5 141.15 5.34 13 -5 -4 9.82 1.52 13 -5 -3 31.15 2.78 13 -5 -2 3.80 1.08 13 -5 -1 9.35 1.63 13 -5 0 16.26 2.09 13 -5 1 57.80 3.83 13 -5 2 50.20 3.48 13 -5 3 226.93 7.55 13 -5 4 33.56 2.65 13 -5 5 386.71 9.35 13 -5 6 7.95 1.09 13 5 6 9.63 1.59 13 5 7 6.04 1.24 13 5 8 6.94 1.18 -13 -7 8 4.83 0.69 -13 -7 7 3.28 0.59 -13 -7 6 58.38 2.55 13 -7 -6 48.36 2.48 13 -7 -5 17.96 1.70 13 -7 -4 58.34 3.34 13 -7 -3 1.02 0.61 13 -7 -2 66.18 3.86 13 -7 -1 18.90 2.10 13 -7 0 16.28 1.95 13 -7 1 18.73 2.00 13 -7 2 2.44 0.86 13 -7 3 258.27 7.53 13 -7 4 16.08 1.67 13 7 4 14.41 1.91 13 -7 5 143.55 4.72 13 7 5 150.39 5.74 13 7 6 7.99 1.28 13 7 7 92.25 3.82 13 -9 -5 93.06 3.38 13 -9 -4 9.63 1.20 13 -9 -3 1.66 0.65 13 -9 -2 26.54 2.13 13 -9 -1 3.36 0.86 13 -9 0 96.86 4.25 13 -9 1 0.74 0.56 13 -9 2 53.66 2.93 13 9 2 32.72 2.31 13 -9 3 18.54 1.61 13 9 3 11.91 1.37 13 -9 4 10.22 1.08 13 9 4 5.47 0.91 13 -11 -2 57.71 2.55 13 -11 -1 3.03 0.60 13 -11 0 230.75 5.72 13 -11 1 11.45 1.09 14 0 -3 0.84 0.59 14 0 -2 1145.74 19.98 14 0 -1 0.28 0.55 14 0 0 52.54 3.32 14 0 1 -0.37 0.65 14 0 2 61.23 3.54 14 0 5 -0.14 0.38 14 -2 -5 18.33 1.46 14 -2 -4 107.49 4.19 14 -2 -3 0.95 0.47 14 -2 -2 158.98 5.69 14 -2 -1 40.43 2.83 14 -2 0 347.94 9.15 14 -2 1 18.95 1.96 14 -2 2 55.56 3.30 14 -2 3 68.39 3.53 14 -2 4 1.14 0.53 14 2 5 18.37 1.89 14 2 6 2.30 0.64 14 -4 -4 0.73 0.42 14 -4 -3 26.04 2.01 14 -4 -2 -0.05 0.42 14 -4 -1 29.47 2.31 14 -4 0 99.76 4.35 14 -4 1 42.89 2.79 14 -4 2 15.74 1.64 14 -4 3 167.93 5.43 14 -4 4 13.42 1.36 14 4 4 12.04 1.62 14 4 5 125.39 4.72 14 4 6 2.71 0.67 14 -6 -4 5.01 0.77 14 -6 -3 3.87 0.76 14 -6 -2 11.87 1.35 14 -6 -1 23.23 1.89 14 -6 0 2.25 0.68 14 -6 1 56.74 2.93 14 -6 2 17.52 1.57 14 -6 3 186.46 5.12 14 6 3 164.27 5.44 14 6 4 3.14 0.75 14 -8 -1 29.60 1.80 14 -8 0 29.86 1.82 14 -8 1 5.28 0.76 0 0 0 0.00 0.00 TITL CC_190B_with smart peak hunting in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 11.985107 17.747238 17.129404 90.0000 92.6373 90.0000 ZERR 11.00 0.000750 0.001148 0.001038 0.0000 0.0054 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Cu UNIT 132.00 132.00 22.00 33.00 11.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 20250 _shelx_res_file ; TITL cc_190b_withsmartpeakhunting_a.res in C2/c compound_8.res created by SHELXL-2018/3 at 12:08:17 on 10-Mar-2024 REM Old TITL CC_190B_with smart peak hunting in C2/c REM SHELXT solution in C2/c REM R1 0.066, Rweak 0.009, Alpha 0.029, Orientation as input REM Formula found by SHELXT: C38 N2 O15 Cu2 CELL 1.54184 11.9851 17.7472 17.1294 90 92.637 90 ZERR 4 0.0008 0.0011 0.001 0 0.005 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cu N O UNIT 152 120 8 8 60 EQIV $1 1-X,1-Y,1-Z DFIX 0.85 O8 H8 DFIX 0.85 O7 H7 L.S. 10 PLAN 5 TEMP -173.15(10) CONF FREE Cu1 Cu1_$1 BOND $H HTAB LIST 4 MORE -1 fmap 2 53 acta REM REM REM WGHT 0.062700 1.651500 FVAR 0.24902 CU1 3 0.541389 0.543273 0.554449 11.00000 0.01606 0.01854 = 0.01641 0.00009 -0.00081 0.00039 O1 5 0.408919 0.390731 0.530164 11.00000 0.02617 0.02114 = 0.02033 0.00034 0.00322 -0.00306 O2 5 0.472491 0.470166 0.623792 11.00000 0.02451 0.02634 = 0.02006 0.00277 -0.00147 -0.00660 O3 5 0.326407 0.520333 0.459933 11.00000 0.01963 0.02629 = 0.02662 -0.00411 -0.00157 0.00573 O4 5 0.398502 0.597178 0.553351 11.00000 0.01896 0.02700 = 0.02597 -0.00342 -0.00154 0.00400 AFIX 6 O5 5 0.500000 0.680524 0.750000 10.50000 0.02342 0.02684 = 0.02813 0.00000 0.00767 0.00000 H5 2 0.467094 0.653598 0.782900 11.00000 -1.50000 AFIX 0 O6 5 0.616005 0.602110 0.652255 11.00000 0.01596 0.03264 = 0.02660 -0.00980 -0.00463 0.00229 O7 5 -0.082984 0.738902 0.490962 11.00000 0.02047 0.02579 = 0.03716 -0.00668 -0.00247 0.00408 AFIX 147 H7 2 -0.073715 0.782010 0.510444 11.00000 -1.50000 AFIX 0 O8 5 0.142060 0.279077 0.818888 11.00000 0.03306 0.03917 = 0.02259 0.00081 0.00462 -0.01068 AFIX 147 H8 2 0.098782 0.247191 0.797536 11.00000 -1.50000 AFIX 0 N1 4 0.721754 0.594673 0.678558 11.00000 0.01824 0.02300 = 0.02352 -0.00392 -0.00307 -0.00110 C1 1 0.414537 0.414552 0.600651 11.00000 0.01702 0.02193 = 0.01994 0.00163 -0.00081 0.00270 C2 1 0.346454 0.376141 0.658233 11.00000 0.01843 0.02383 = 0.02035 0.00030 0.00031 0.00089 C12 1 0.013816 0.699453 0.498910 11.00000 0.01816 0.02399 = 0.02480 0.00251 0.00232 0.00147 C8 1 0.319727 0.574490 0.507333 11.00000 0.01892 0.02245 = 0.02127 0.00513 0.00182 0.00155 C9 1 0.211090 0.615414 0.508257 11.00000 0.01871 0.02226 = 0.02080 0.00274 0.00136 0.00123 C7 1 0.268000 0.321719 0.633777 11.00000 0.02276 0.02496 = 0.01989 -0.00160 0.00113 -0.00058 AFIX 43 H7A 2 0.262365 0.307233 0.580351 11.00000 -1.20000 AFIX 0 C6 1 0.198691 0.288765 0.686054 11.00000 0.02435 0.02616 = 0.02407 -0.00026 0.00011 -0.00314 AFIX 43 H6 2 0.145326 0.252219 0.668495 11.00000 -1.20000 AFIX 0 C11 1 0.104299 0.724024 0.546506 11.00000 0.02249 0.02165 = 0.02633 -0.00251 0.00215 0.00035 AFIX 43 H11 2 0.098850 0.769221 0.575802 11.00000 -1.20000 AFIX 0 C17 1 0.941176 0.585937 0.734823 11.00000 0.02019 0.02667 = 0.02388 -0.00108 -0.00095 -0.00117 C3 1 0.353214 0.397008 0.737073 11.00000 0.02302 0.02676 = 0.02427 -0.00144 -0.00171 -0.00436 AFIX 43 H3 2 0.405288 0.434477 0.754374 11.00000 -1.20000 AFIX 0 C13 1 0.019989 0.631242 0.459210 11.00000 0.01894 0.02899 = 0.02800 -0.00271 -0.00231 0.00039 AFIX 43 H13 2 -0.043056 0.612977 0.429322 11.00000 -1.20000 AFIX 0 C10 1 0.202307 0.682157 0.550873 11.00000 0.01883 0.02664 = 0.02253 0.00023 -0.00066 -0.00001 AFIX 43 H10 2 0.263924 0.699033 0.583112 11.00000 -1.20000 AFIX 0 C5 1 0.207083 0.309211 0.764862 11.00000 0.02382 0.02801 = 0.02218 0.00207 0.00249 -0.00089 C18 1 0.852916 0.571401 0.782926 11.00000 0.02345 0.03639 = 0.02079 0.00328 -0.00045 0.00188 AFIX 43 H18 2 0.867997 0.558339 0.836152 11.00000 -1.20000 AFIX 0 C16 1 0.914253 0.603488 0.656888 11.00000 0.02158 0.03684 = 0.02213 0.00185 -0.00016 -0.00469 AFIX 43 H16 2 0.972354 0.612354 0.622120 11.00000 -1.20000 AFIX 0 C14 1 0.118202 0.590086 0.463381 11.00000 0.02237 0.02455 = 0.02639 -0.00290 0.00065 0.00156 AFIX 43 H14 2 0.122520 0.544045 0.435389 11.00000 -1.20000 AFIX 0 C15 1 0.804696 0.608142 0.629655 11.00000 0.02308 0.03531 = 0.02203 0.00167 -0.00069 -0.00221 AFIX 43 H15 2 0.787426 0.620798 0.576581 11.00000 -1.20000 AFIX 0 C19 1 0.743814 0.575848 0.753792 11.00000 0.02276 0.03118 = 0.02504 -0.00002 0.00301 -0.00030 AFIX 43 H19 2 0.684199 0.565602 0.786902 11.00000 -1.20000 AFIX 0 C4 1 0.285036 0.363747 0.790023 11.00000 0.03052 0.03358 = 0.01820 -0.00251 0.00001 -0.00412 AFIX 43 H4 2 0.291054 0.377890 0.843540 11.00000 -1.20000 AFIX 0 HKLF 4 REM cc_190b_withsmartpeakhunting_a.res in C2/c REM wR2 = 0.0983, GooF = S = 1.054, Restrained GooF = 1.054 for all data REM R1 = 0.0341 for 3386 Fo > 4sig(Fo) and 0.0365 for all 3663 data REM 263 parameters refined using 2 restraints END WGHT 0.0626 1.6901 REM Instructions for potential hydrogen bonds EQIV $4 x-1/2, y+1/2, z HTAB O7 O1_$4 EQIV $5 x-1/2, y-1/2, z HTAB O8 O5_$5 HTAB C6 O5_$5 REM Highest difference peak 0.360, deepest hole -0.566, 1-sigma level 0.071 Q1 1 0.3749 0.5017 0.4590 11.00000 0.05 0.36 Q2 1 0.6185 0.5801 0.5370 11.00000 0.05 0.33 Q3 1 0.4478 0.5810 0.5597 11.00000 0.05 0.31 Q4 1 0.3797 0.4643 0.8409 11.00000 0.05 0.29 Q5 1 0.3025 0.3613 0.6442 11.00000 0.05 0.28 ; _shelx_res_checksum 8108 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_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 Cu1 0.54139(2) 0.54327(2) 0.55445(2) 0.01706(11) Uani d 1 . . O O1 0.40892(10) 0.39073(7) 0.53016(7) 0.0225(3) Uani d 1 . . O O2 0.47249(11) 0.47017(7) 0.62379(8) 0.0237(3) Uani d 1 . . O O3 0.32641(10) 0.52033(8) 0.45993(8) 0.0243(3) Uani d 1 . . O O4 0.39850(10) 0.59718(7) 0.55335(8) 0.0241(3) Uani d 1 . . O O5 0.500000 0.68052(11) 0.750000 0.0259(4) Uani d 1 . . H H5 0.467094 0.653598 0.782900 0.039 Uiso d 1 . . O O6 0.61601(10) 0.60211(8) 0.65226(8) 0.0252(3) Uani d 1 . . O O7 -0.08298(11) 0.73890(8) 0.49096(9) 0.0279(3) Uani d 1 . . H H7 -0.073715 0.782010 0.510444 0.042 Uiso calc 1 . . O O8 0.14206(12) 0.27908(9) 0.81889(8) 0.0315(3) Uani d 1 . . H H8 0.098782 0.247191 0.797536 0.047 Uiso calc 1 . . N N1 0.72175(12) 0.59467(8) 0.67856(9) 0.0217(3) Uani d 1 . . C C1 0.41454(14) 0.41455(10) 0.60065(10) 0.0197(3) Uani d 1 . . C C2 0.34645(14) 0.37614(10) 0.65823(10) 0.0209(3) Uani d 1 . . C C12 0.01382(14) 0.69945(10) 0.49891(11) 0.0223(3) Uani d 1 . . C C8 0.31973(14) 0.57449(10) 0.50733(10) 0.0209(3) Uani d 1 . . C C9 0.21109(14) 0.61541(10) 0.50826(10) 0.0206(3) Uani d 1 . . C C7 0.26800(15) 0.32172(10) 0.63378(10) 0.0225(3) Uani d 1 . . H H7A 0.262365 0.307233 0.580351 0.027 Uiso calc 1 . . C C6 0.19869(15) 0.28877(10) 0.68605(11) 0.0249(4) Uani d 1 . . H H6 0.145326 0.252219 0.668495 0.030 Uiso calc 1 . . C C11 0.10430(15) 0.72402(10) 0.54651(11) 0.0235(3) Uani d 1 . . H H11 0.098850 0.769221 0.575802 0.028 Uiso calc 1 . . C C17 0.94118(15) 0.58594(10) 0.73482(11) 0.0236(4) Uani d 1 . . C C3 0.35321(15) 0.39701(11) 0.73707(11) 0.0248(4) Uani d 1 . . H H3 0.405288 0.434477 0.754374 0.030 Uiso calc 1 . . C C13 0.01999(15) 0.63124(11) 0.45921(11) 0.0254(4) Uani d 1 . . H H13 -0.043056 0.612977 0.429322 0.030 Uiso calc 1 . . C C10 0.20231(14) 0.68216(10) 0.55087(10) 0.0227(3) Uani d 1 . . H H10 0.263924 0.699033 0.583112 0.027 Uiso calc 1 . . C C5 0.20708(15) 0.30921(11) 0.76486(11) 0.0246(4) Uani d 1 . . C C18 0.85292(15) 0.57140(11) 0.78293(11) 0.0269(4) Uani d 1 . . H H18 0.867997 0.558339 0.836152 0.032 Uiso calc 1 . . C C16 0.91425(15) 0.60349(11) 0.65689(11) 0.0269(4) Uani d 1 . . H H16 0.972354 0.612354 0.622120 0.032 Uiso calc 1 . . C C14 0.11820(15) 0.59009(10) 0.46338(11) 0.0245(4) Uani d 1 . . H H14 0.122520 0.544045 0.435389 0.029 Uiso calc 1 . . C C15 0.80470(16) 0.60814(11) 0.62966(11) 0.0269(4) Uani d 1 . . H H15 0.787426 0.620798 0.576581 0.032 Uiso calc 1 . . C C19 0.74381(15) 0.57585(11) 0.75379(11) 0.0263(4) Uani d 1 . . H H19 0.684199 0.565602 0.786902 0.032 Uiso calc 1 . . C C4 0.28504(16) 0.36375(11) 0.79002(11) 0.0275(4) Uani d 1 . . H H4 0.291054 0.377890 0.843540 0.033 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 Cu1 0.01606(16) 0.01854(16) 0.01641(16) 0.00039(8) -0.00081(10) 0.00009(8) O1 0.0262(6) 0.0211(6) 0.0203(6) -0.0031(5) 0.0032(5) 0.0003(5) O2 0.0245(6) 0.0263(6) 0.0201(6) -0.0066(5) -0.0015(5) 0.0028(5) O3 0.0196(6) 0.0263(6) 0.0266(7) 0.0057(5) -0.0016(5) -0.0041(5) O4 0.0190(6) 0.0270(6) 0.0260(6) 0.0040(5) -0.0015(5) -0.0034(5) O5 0.0234(9) 0.0268(9) 0.0281(10) 0.000 0.0077(7) 0.000 O6 0.0160(6) 0.0326(7) 0.0266(7) 0.0023(5) -0.0046(5) -0.0098(5) O7 0.0205(6) 0.0258(6) 0.0372(8) 0.0041(5) -0.0025(5) -0.0067(5) O8 0.0331(7) 0.0392(8) 0.0226(7) -0.0107(6) 0.0046(5) 0.0008(6) N1 0.0182(7) 0.0230(7) 0.0235(7) -0.0011(5) -0.0031(5) -0.0039(6) C1 0.0170(7) 0.0219(8) 0.0199(8) 0.0027(6) -0.0008(6) 0.0016(6) C2 0.0184(8) 0.0238(8) 0.0203(8) 0.0009(6) 0.0003(6) 0.0003(6) C12 0.0182(8) 0.0240(8) 0.0248(9) 0.0015(6) 0.0023(6) 0.0025(6) C8 0.0189(8) 0.0225(8) 0.0213(8) 0.0016(6) 0.0018(6) 0.0051(6) C9 0.0187(8) 0.0223(8) 0.0208(8) 0.0012(6) 0.0014(6) 0.0027(6) C7 0.0228(8) 0.0250(8) 0.0199(8) -0.0006(7) 0.0011(6) -0.0016(6) C6 0.0243(8) 0.0262(8) 0.0241(9) -0.0031(7) 0.0001(7) -0.0003(7) C11 0.0225(8) 0.0217(8) 0.0263(9) 0.0004(6) 0.0021(7) -0.0025(7) C17 0.0202(9) 0.0267(8) 0.0239(9) -0.0012(6) -0.0009(7) -0.0011(7) C3 0.0230(8) 0.0268(8) 0.0243(9) -0.0044(7) -0.0017(7) -0.0014(7) C13 0.0189(8) 0.0290(9) 0.0280(9) 0.0004(7) -0.0023(6) -0.0027(7) C10 0.0188(8) 0.0266(8) 0.0225(8) 0.0000(6) -0.0007(6) 0.0002(7) C5 0.0238(8) 0.0280(9) 0.0222(9) -0.0009(7) 0.0025(7) 0.0021(7) C18 0.0235(9) 0.0364(10) 0.0208(9) 0.0019(7) -0.0005(7) 0.0033(7) C16 0.0216(8) 0.0368(10) 0.0221(9) -0.0047(7) -0.0002(7) 0.0018(7) C14 0.0224(8) 0.0245(8) 0.0264(9) 0.0016(6) 0.0007(7) -0.0029(7) C15 0.0231(8) 0.0353(10) 0.0220(9) -0.0022(7) -0.0007(7) 0.0017(7) C19 0.0228(8) 0.0312(9) 0.0250(9) -0.0003(7) 0.0030(7) 0.0000(7) C4 0.0305(9) 0.0336(10) 0.0182(8) -0.0041(8) 0.0000(7) -0.0025(7) 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' N N 0.0311 0.0180 '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 O1 Cu1 O6 5_666 . 98.98(5) ? O2 Cu1 O1 . 5_666 169.44(5) ? O2 Cu1 O3 . 5_666 93.44(6) ? O2 Cu1 O6 . . 91.21(5) ? O3 Cu1 O1 5_666 5_666 88.66(6) ? O3 Cu1 O6 5_666 . 93.91(5) ? O4 Cu1 O1 . 5_666 89.79(5) ? O4 Cu1 O2 . . 86.38(6) ? O4 Cu1 O3 . 5_666 170.18(5) ? O4 Cu1 O6 . . 95.91(5) ? C1 O1 Cu1 . 5_666 119.48(11) ? C1 O2 Cu1 . . 124.57(12) ? C8 O3 Cu1 . 5_666 126.26(12) ? C8 O4 Cu1 . . 118.44(11) ? H5 O5 H5 . 2_656 111.6 ? N1 O6 Cu1 . . 125.07(10) ? C12 O7 H7 . . 109.5 ? C5 O8 H8 . . 109.5 ? O6 N1 C15 . . 119.26(16) ? O6 N1 C19 . . 119.37(15) ? C19 N1 C15 . . 121.34(16) ? O1 C1 C2 . . 118.16(15) ? O2 C1 O1 . . 124.09(16) ? O2 C1 C2 . . 117.73(16) ? C7 C2 C1 . . 120.24(16) ? C7 C2 C3 . . 118.70(16) ? C3 C2 C1 . . 120.91(16) ? O7 C12 C11 . . 122.35(16) ? O7 C12 C13 . . 117.66(16) ? C13 C12 C11 . . 119.97(16) ? O3 C8 O4 . . 125.04(16) ? O3 C8 C9 . . 117.29(16) ? O4 C8 C9 . . 117.67(16) ? C10 C9 C8 . . 120.32(16) ? C14 C9 C8 . . 120.74(16) ? C14 C9 C10 . . 118.85(16) ? C2 C7 H7A . . 119.5 ? C6 C7 C2 . . 121.00(17) ? C6 C7 H7A . . 119.5 ? C7 C6 H6 . . 120.1 ? C7 C6 C5 . . 119.90(17) ? C5 C6 H6 . . 120.1 ? C12 C11 H11 . . 120.1 ? C10 C11 C12 . . 119.77(17) ? C10 C11 H11 . . 120.1 ? C18 C17 C17 . 2_756 121.9(2) ? C16 C17 C17 . 2_756 120.7(2) ? C16 C17 C18 . . 117.30(17) ? C2 C3 H3 . . 119.6 ? C4 C3 C2 . . 120.74(17) ? C4 C3 H3 . . 119.6 ? C12 C13 H13 . . 120.1 ? C14 C13 C12 . . 119.85(17) ? C14 C13 H13 . . 120.1 ? C9 C10 H10 . . 119.7 ? C11 C10 C9 . . 120.59(17) ? C11 C10 H10 . . 119.7 ? O8 C5 C6 . . 122.84(17) ? O8 C5 C4 . . 117.51(17) ? C6 C5 C4 . . 119.64(17) ? C17 C18 H18 . . 119.7 ? C19 C18 C17 . . 120.50(18) ? C19 C18 H18 . . 119.7 ? C17 C16 H16 . . 119.6 ? C15 C16 C17 . . 120.89(17) ? C15 C16 H16 . . 119.6 ? C9 C14 H14 . . 119.6 ? C13 C14 C9 . . 120.83(17) ? C13 C14 H14 . . 119.6 ? N1 C15 C16 . . 119.83(18) ? N1 C15 H15 . . 120.1 ? C16 C15 H15 . . 120.1 ? N1 C19 C18 . . 120.10(17) ? N1 C19 H19 . . 119.9 ? C18 C19 H19 . . 119.9 ? C3 C4 C5 . . 120.01(17) ? C3 C4 H4 . . 120.0 ? C5 C4 H4 . . 120.0 ? 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 Cu1 O1 5_666 1.9765(12) ? Cu1 O2 . 1.9663(13) ? Cu1 O3 5_666 1.9701(12) ? Cu1 O4 . 1.9610(12) ? Cu1 O6 . 2.1352(13) ? O1 C1 . 1.278(2) ? O2 C1 . 1.260(2) ? O3 C8 . 1.263(2) ? O4 C8 . 1.267(2) ? O5 H5 2_656 0.85(3) ? O5 H5 . 0.8497 ? O6 N1 . 1.3320(19) ? O7 H7 . 0.8400 ? O7 C12 . 1.357(2) ? O8 H8 . 0.8400 ? O8 C5 . 1.348(2) ? N1 C15 . 1.350(2) ? N1 C19 . 1.346(3) ? C1 C2 . 1.476(2) ? C2 C7 . 1.399(2) ? C2 C3 . 1.399(3) ? C12 C11 . 1.396(3) ? C12 C13 . 1.392(3) ? C8 C9 . 1.492(2) ? C9 C10 . 1.398(2) ? C9 C14 . 1.398(3) ? C7 H7A . 0.9500 ? C7 C6 . 1.379(2) ? C6 H6 . 0.9500 ? C6 C5 . 1.397(3) ? C11 H11 . 0.9500 ? C11 C10 . 1.389(3) ? C17 C17 2_756 1.480(4) ? C17 C18 . 1.395(3) ? C17 C16 . 1.394(3) ? C3 H3 . 0.9500 ? C3 C4 . 1.381(3) ? C13 H13 . 0.9500 ? C13 C14 . 1.384(3) ? C10 H10 . 0.9500 ? C5 C4 . 1.399(3) ? C18 H18 . 0.9500 ? C18 C19 . 1.380(3) ? C16 H16 . 0.9500 ? C16 C15 . 1.376(3) ? C14 H14 . 0.9500 ? C15 H15 . 0.9500 ? C19 H19 . 0.9500 ? C4 H4 . 0.9500 ? 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 Cu1 O1 C1 O2 5_666 . . . -17.0(2) ? Cu1 O1 C1 C2 5_666 . . . 161.12(12) ? Cu1 O2 C1 O1 . . . . 12.8(2) ? Cu1 O2 C1 C2 . . . . -165.33(11) ? Cu1 O3 C8 O4 5_666 . . . 0.6(3) ? Cu1 O3 C8 C9 5_666 . . . 179.74(11) ? Cu1 O4 C8 O3 . . . . -1.9(2) ? Cu1 O4 C8 C9 . . . . 179.02(11) ? Cu1 O6 N1 C15 . . . . 57.1(2) ? Cu1 O6 N1 C19 . . . . -124.59(15) ? O1 C1 C2 C7 . . . . -7.9(2) ? O1 C1 C2 C3 . . . . 176.70(16) ? O2 C1 C2 C7 . . . . 170.33(16) ? O2 C1 C2 C3 . . . . -5.1(2) ? O3 C8 C9 C10 . . . . -170.92(16) ? O3 C8 C9 C14 . . . . 5.6(2) ? O4 C8 C9 C10 . . . . 8.3(2) ? O4 C8 C9 C14 . . . . -175.21(16) ? O6 N1 C15 C16 . . . . 177.51(17) ? O6 N1 C19 C18 . . . . -176.93(17) ? O7 C12 C11 C10 . . . . -178.44(16) ? O7 C12 C13 C14 . . . . 177.89(17) ? O8 C5 C4 C3 . . . . -179.45(18) ? C1 C2 C7 C6 . . . . -175.80(16) ? C1 C2 C3 C4 . . . . 176.48(17) ? C2 C7 C6 C5 . . . . -0.6(3) ? C2 C3 C4 C5 . . . . -0.8(3) ? C12 C11 C10 C9 . . . . -0.3(3) ? C12 C13 C14 C9 . . . . 1.2(3) ? C8 C9 C10 C11 . . . . 174.30(16) ? C8 C9 C14 C13 . . . . -174.76(17) ? C7 C2 C3 C4 . . . . 1.0(3) ? C7 C6 C5 O8 . . . . -179.88(17) ? C7 C6 C5 C4 . . . . 0.8(3) ? C6 C5 C4 C3 . . . . 0.0(3) ? C11 C12 C13 C14 . . . . -3.8(3) ? C17 C17 C18 C19 2_756 . . . 176.46(14) ? C17 C17 C16 C15 2_756 . . . -175.92(15) ? C17 C18 C19 N1 . . . . -0.3(3) ? C17 C16 C15 N1 . . . . -0.8(3) ? C3 C2 C7 C6 . . . . -0.3(3) ? C13 C12 C11 C10 . . . . 3.3(3) ? C10 C9 C14 C13 . . . . 1.8(3) ? C18 C17 C16 C15 . . . . 1.7(3) ? C16 C17 C18 C19 . . . . -1.1(3) ? C14 C9 C10 C11 . . . . -2.3(3) ? C15 N1 C19 C18 . . . . 1.3(3) ? C19 N1 C15 C16 . . . . -0.7(3) ?