#------------------------------------------------------------------------------ #$Date: 2025-06-03 21:27:45 +0200 (Tue, 03 Jun 2025) $ #$Revision: 299940 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023481.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_2023481 loop_ _publ_author_name 'Kumagai, Hitoshi' 'Kawata, Satoshi' 'Ogihara, Nobuhiro' _publ_section_title ; Crystal structure of poly[[aqua-(μ2-pyrazine-κ2 N:N')(μ2-2,3,5,6-tetra-chloro-benzene-1,4-di-car-boxyl-ato-κ2 O 1:O 4)copper(II)] hemihydrate]. ; _journal_coeditor_code JP2018 _journal_issue 'Pt 5' _journal_name_full 'Acta crystallographica. Section E, Crystallographic communications' _journal_page_first 429 _journal_page_last 432 _journal_paper_doi 10.1107/S2056989025003457 _journal_volume 81 _journal_year 2025 _chemical_formula_iupac '[Cu2 (C8 Cl4 O4)2 (C4 H4 N2)2 (H2 O1)2], H2 O1' _chemical_formula_moiety 'C24 H12 Cl8 Cu2 N4 O10, H2 O1' _chemical_formula_sum 'C24 H14 Cl8 Cu2 N4 O11' _chemical_formula_weight 945.07 _chemical_name_systematic ;Poly[[aqua(\m~2~-pyrazine-\k^2^N:N')(\m~2~-2,3,5,6-tetrachlorobenzene-1,4-dicarboxylato-\k^2^O^1^:O^4^)copper(II)] hemihydrate] ; _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 90.222(14) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.975(3) _cell_length_b 6.7837(15) _cell_length_c 21.803(4) _cell_measurement_reflns_used 4544 _cell_measurement_temperature 293 _cell_measurement_theta_max 30.12 _cell_measurement_theta_min 1.86 _cell_volume 1623.2(6) _computing_cell_refinement ; CrystalClear (Rigaku, 2008) ; _computing_data_collection ; CrystalClear (Rigaku, 2008) ; _computing_data_reduction ; CrystalClear (Rigaku, 2008) ; _computing_molecular_graphics ; Yadokari-XG 2009 (Wakita, 2009) ; _computing_publication_material ; Yadokari-XG 2009 (Wakita, 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015) ; _computing_structure_solution ; SIR92 (Altomare et al., 1994) ; _diffrn_ambient_temperature 293 _diffrn_detector_area_resol_mean 7.314 _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_device_type 'Rigaku Mercury70' _diffrn_measurement_method \w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0304 _diffrn_reflns_av_unetI/netI 0.0204 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 15268 _diffrn_reflns_theta_full 25.241 _diffrn_reflns_theta_max 27.494 _diffrn_reflns_theta_min 1.868 _exptl_absorpt_coefficient_mu 2.033 _exptl_absorpt_correction_T_max 0.666 _exptl_absorpt_correction_T_min 0.429 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (REQAB; Rigaku, 2008) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.934 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 936 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 0.487 _refine_diff_density_min -0.665 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.176 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 242 _refine_ls_number_reflns 3684 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.176 _refine_ls_R_factor_all 0.0383 _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^)+(0.0575P)^2^+1.5531P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0962 _refine_ls_wR_factor_ref 0.1090 _reflns_number_gt 3391 _reflns_number_total 3684 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp2018.cif _cod_data_source_block I _cod_depositor_comments 'Adding full bibliography for 2023481.cif.' _cod_original_cell_volume 1623.3(6) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2023481 _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 0.687 _shelx_estimated_absorpt_t_max 0.687 _shelx_hkl_file ; -1 0 0 -0.08 0.20 1 0 0 0.83 0.44 -1 0 0 -0.48 0.19 1 0 0 -0.45 0.16 -1 0 0 1.42 0.50 1 0 0 0.08 0.25 0 0 -2 1.39 0.46 -1 0 1 10.13 0.66 1 0 -1 8.19 0.61 -1 0 1 10.69 0.49 1 0 -1 10.77 0.49 1 0 1 -0.34 0.24 -1 0 2 3.82 0.69 -1 0 2 5.59 0.44 -1 0 2 2.36 0.45 1 0 -2 1.72 0.48 1 0 2 2.51 0.72 -1 0 -2 1.22 0.56 -1 0 -2 1.25 0.64 1 0 2 -0.14 0.42 -1 0 -2 1.15 0.42 0 0 -3 1.03 0.38 0 0 3 1.13 0.37 0 0 3 1.07 0.41 0 0 -3 0.05 0.50 0 0 3 0.35 0.57 0 1 0 1.93 0.40 0 -1 0 0.87 0.63 0 1 0 1.57 0.62 0 -1 0 1.23 0.80 0 -1 0 0.48 0.36 0 1 0 1.81 0.33 0 1 1 999.40 11.03 0 -1 -1 1047.83 11.72 0 1 -1 1003.41 11.01 0 1 1 1053.93 11.59 0 1 1 1074.42 11.95 0 1 -1 1022.74 11.30 0 -1 1 1013.44 11.45 1 0 -3 1845.27 20.04 1 0 -3 1720.94 18.71 -1 0 3 1722.74 19.06 -1 0 3 1689.78 18.39 -1 0 -3 2677.13 28.86 -1 0 -3 2861.53 30.51 1 0 3 2738.43 29.52 -1 -1 0 47.98 1.26 1 -1 0 46.18 1.26 1 -1 0 45.19 1.61 -1 -1 0 46.13 1.66 -1 1 0 44.08 1.17 -1 1 0 42.67 1.35 -1 -1 0 44.90 1.50 1 1 0 49.57 1.30 0 1 -2 3342.63 35.23 0 1 2 3254.26 34.59 0 -1 2 3051.74 32.79 0 -1 -2 3070.48 32.93 0 1 -2 3236.31 34.40 0 -1 -2 3226.23 34.58 0 -1 2 3091.10 32.57 -1 -1 1 8.89 0.97 -1 -1 1 9.31 0.69 1 -1 -1 6.76 0.78 -1 1 1 10.41 1.38 -1 1 -1 370.09 8.52 -1 1 -1 372.14 8.24 -1 1 -1 394.72 8.79 1 1 1 381.38 8.70 1 -1 1 394.57 8.80 -1 -1 -1 377.58 8.60 -1 -1 -1 415.96 9.25 1 1 1 410.74 9.11 -2 0 0 3529.74 37.72 2 0 0 3729.58 39.66 -2 0 0 3437.23 36.92 -2 0 1 -0.24 0.63 2 0 -1 1.62 0.70 -2 0 1 1.48 0.74 2 0 1 0.41 0.43 -2 0 -1 -0.19 0.53 -2 0 -1 0.11 0.60 -1 -1 2 4.20 0.72 -1 -1 2 5.74 0.93 -1 1 2 3.69 0.32 1 -1 -2 4.43 0.61 1 1 -2 5.30 0.58 1 -1 -2 7.14 1.07 -1 1 2 3.49 0.76 1 1 -2 4.83 0.28 -1 -1 2 5.04 0.31 -1 1 -2 2007.77 21.23 1 -1 2 2162.65 23.44 1 -1 2 2137.89 22.68 -1 -1 -2 2257.13 24.42 -1 1 -2 2042.27 22.44 -1 -1 -2 2134.47 23.39 1 1 2 2061.10 22.54 0 -1 -3 3021.47 32.65 0 -1 3 2952.33 31.17 0 -1 -3 2924.77 31.62 0 1 -3 3074.08 32.84 0 -1 3 2890.63 31.32 2 0 -2 1034.50 11.84 -2 0 2 1050.98 12.05 -2 0 2 959.22 11.58 -2 0 -2 3.01 1.00 2 0 2 4.47 0.88 -2 0 -2 2.10 0.80 -1 0 4 1.64 1.00 -1 0 4 0.45 0.59 1 0 -4 2.50 1.28 -1 0 -4 2.58 0.76 1 0 4 1.68 1.06 -1 0 -4 -0.07 0.86 1 -1 -3 527.99 12.08 1 1 -3 557.34 12.19 -1 1 3 590.48 12.95 -1 -1 3 529.86 12.13 -1 -1 3 531.19 11.91 -1 1 -3 745.62 9.07 1 1 3 757.92 9.17 -1 -1 -3 781.80 9.49 -1 -1 -3 808.52 9.83 1 -1 3 776.51 9.34 -2 0 3 2.24 1.04 -2 0 3 2.64 0.97 2 0 -3 1.26 0.67 -2 0 -3 1.09 0.83 2 0 3 3.87 1.23 -2 0 -3 5.54 1.49 0 0 5 3.02 1.54 0 0 -5 4.16 1.54 0 0 5 0.80 0.45 -2 -1 0 36.04 1.80 -2 1 0 38.06 1.14 2 -1 0 38.07 1.17 -2 1 0 35.40 1.51 2 1 0 37.66 1.22 -2 -1 0 40.91 1.39 2 -1 0 34.85 1.61 0 1 -4 2328.69 24.87 0 1 -4 2314.09 25.14 0 -1 -4 2323.54 25.63 0 1 4 2406.43 26.15 0 -1 4 2215.87 24.55 0 -1 -4 2310.38 25.43 2 -1 -1 5.54 0.33 -2 -1 1 5.28 0.40 2 1 -1 8.81 1.15 -2 -1 1 7.23 1.11 -2 -1 1 6.83 1.10 -2 1 1 4.58 0.97 -2 1 -1 2.59 1.01 -2 -1 -1 5.57 1.50 2 1 1 3.99 0.65 2 -1 1 4.57 0.66 -2 -1 -1 7.44 0.91 2 1 1 2.41 0.65 -2 1 -1 2.78 0.51 -1 0 5 443.15 10.30 -1 0 5 451.35 10.37 1 0 -5 452.58 10.41 -1 0 -5 3392.44 36.89 -1 0 -5 3417.18 36.60 1 0 5 3437.51 37.35 -2 1 2 4.66 1.08 -2 -1 2 3.20 0.28 -2 -1 2 3.14 0.38 -2 -1 2 9.22 1.94 -2 -1 2 6.77 1.54 2 -1 -2 2.69 1.22 -2 -1 -2 221.18 5.37 -2 1 -2 198.02 4.80 -2 1 -2 203.14 5.27 -2 -1 -2 200.18 5.08 2 1 2 202.78 5.25 2 -1 2 214.20 5.22 -1 -1 4 5940.68 63.47 1 1 -4 6426.99 67.66 -1 1 4 5952.57 63.66 1 -1 -4 5986.93 63.91 1 1 4 559.84 12.78 -1 -1 -4 561.41 12.90 -1 1 -4 548.12 12.58 1 -1 4 557.00 12.75 -1 -1 -4 559.75 12.79 -2 0 4 5759.12 61.91 -2 0 4 5683.18 60.39 2 0 -4 5691.33 60.49 2 0 4 1921.71 21.60 -2 0 -4 1880.38 21.22 -2 0 -4 1829.69 20.15 -2 -1 3 106.77 2.56 -2 -1 3 93.48 2.81 2 1 -3 94.76 2.30 -2 -1 3 86.74 2.91 2 -1 -3 108.95 2.59 -2 1 3 96.71 2.31 2 -1 -3 92.13 2.97 -2 1 -3 7.65 1.19 2 1 3 6.06 1.01 2 -1 3 3.96 0.51 -2 -1 -3 5.46 0.99 -2 1 -3 6.37 0.63 -2 -1 -3 7.73 1.02 2 -1 3 6.36 0.74 0 -1 5 353.83 8.04 0 1 -5 400.05 8.96 0 1 5 419.46 9.71 0 1 5 386.92 9.22 0 -1 5 396.86 9.44 0 -1 -5 402.83 9.55 0 1 -5 400.74 9.29 -3 0 0 1.00 0.58 -3 0 0 3.97 1.48 3 0 0 1.13 0.71 0 0 -6 615.13 21.07 0 0 6 607.42 13.88 0 0 6 595.66 13.50 -3 0 1 731.99 9.08 3 0 -1 723.04 8.78 -3 0 1 690.16 23.66 -3 0 -110842.71 362.10 3 0 111696.70 390.51 -3 0 -111010.78 367.68 1 -1 -5 3059.52 33.59 -1 -1 5 3010.75 33.13 -1 1 5 2982.81 33.10 1 1 5 258.97 6.45 -1 -1 -5 250.40 6.27 -1 -1 -5 261.14 6.48 1 -1 5 248.24 5.97 1 -1 5 246.51 6.19 1 -1 5 262.43 5.82 -1 1 -5 253.54 6.34 -3 0 2 2.97 0.99 3 0 -2 3.15 0.98 -3 0 2 4.44 1.56 -3 0 -2 0.97 0.82 -3 0 -2 -0.25 0.86 3 0 2 0.48 0.65 -1 0 6 -0.66 0.73 -1 0 6 -0.14 0.82 1 0 -6 0.32 0.92 -1 0 -6 2.13 1.12 -1 0 -6 0.14 0.61 1 0 6 -0.85 0.94 -2 0 5 0.15 0.70 2 0 -5 0.23 0.72 -2 0 5 4.52 1.47 -2 0 -5 0.36 1.22 2 0 5 0.73 0.94 -2 0 -5 1.27 0.92 0 -2 0 16.50 1.16 0 -2 0 14.74 0.99 0 -2 0 13.95 1.15 2 -1 -4 1170.07 14.10 2 1 -4 1182.21 12.95 -2 1 4 1202.21 13.17 -2 -1 4 1161.93 14.05 -2 1 4 1160.80 14.07 -2 -1 4 1099.12 13.13 -2 1 -4 69.29 1.83 -2 1 -4 71.93 2.58 -2 -1 -4 73.77 2.46 -2 -1 -4 71.20 2.46 2 1 4 73.02 2.61 2 -1 4 72.52 2.35 2 -1 4 71.58 1.94 0 -2 -1 568.02 12.85 0 -2 1 600.04 13.43 0 -2 -1 593.73 13.48 0 -2 -1 499.97 11.55 0 -2 1 585.97 13.21 -3 0 3 9972.28 333.05 -3 0 3 9410.30 314.57 3 0 -3 9602.77 320.73 3 0 3 1276.96 14.96 -3 0 -3 1191.94 14.15 -3 0 -3 1224.17 14.28 -1 -2 0 7009.50 74.94 1 -2 0 6921.58 73.94 0 -2 -2 3482.28 37.87 0 -2 2 3457.55 36.94 0 -2 2 3222.54 35.40 0 -2 -2 3324.36 36.35 0 2 -2 3282.11 35.49 0 2 2 3243.19 35.03 -3 -1 0 42.24 1.91 -3 1 0 33.65 1.61 3 -1 0 45.00 1.43 3 1 0 44.55 3.31 -3 -1 0 43.14 1.44 -3 1 0 44.16 1.35 -3 1 0 42.36 3.92 1 2 -1 1.59 0.57 -1 2 1 1.86 0.59 1 -2 -1 1.75 0.44 1 -2 -1 2.61 1.22 -1 2 1 1.86 0.48 -1 -2 1 3.42 0.57 -1 -2 1 3.32 1.80 -1 -2 1 2.86 0.84 -1 -2 -1 83.22 2.67 1 -2 1 75.97 2.33 1 -2 1 77.44 2.51 1 2 1 83.65 2.77 -1 -2 -1 81.00 2.36 0 1 6 7968.84 266.25 0 1 6 7420.23 79.26 0 -1 6 7702.29 257.50 0 -1 -6 7891.06 263.79 0 1 -6 7700.93 81.65 0 -1 6 7484.16 78.99 3 -1 -1 395.05 8.78 -3 -1 1 332.58 8.17 -3 -1 1 361.28 8.76 3 -1 -1 327.92 8.05 -3 1 1 325.72 8.11 -3 -1 1 368.54 8.31 -3 -1 -1 447.78 10.13 -3 1 -1 444.90 10.66 -3 1 -1 380.46 9.03 3 -1 1 461.60 10.39 3 1 1 459.09 10.99 -3 -1 -1 451.62 10.67 0 0 7 0.79 0.99 0 0 7 2.09 0.57 0 0 -7 -0.21 1.10 -1 2 2 192.06 5.15 1 2 -2 162.76 3.93 1 -2 -2 161.00 4.56 -1 -2 2 182.19 4.54 -1 -2 2 164.47 4.68 -1 2 2 154.48 3.84 -1 2 2 176.68 4.21 1 2 -2 181.46 4.29 1 -2 2 324.77 7.73 -1 -2 -2 331.64 7.81 -1 2 -2 372.44 8.41 -1 2 -2 326.23 8.15 -1 -2 -2 332.59 8.04 1 2 2 315.21 7.82 -1 2 -2 319.89 7.28 3 -1 -2 364.83 8.20 -3 -1 2 342.24 8.40 -3 -1 2 317.44 8.00 -3 1 2 342.13 8.48 3 -1 -2 308.79 7.72 -3 -1 2 367.10 8.30 -3 -1 2 357.26 8.03 3 -1 -2 401.51 8.91 -3 -1 -2 269.27 6.78 3 1 2 275.02 6.93 -3 -1 -2 268.45 6.40 3 -1 2 283.96 6.72 -3 1 -2 278.30 7.12 -3 1 -2 267.16 6.50 -1 1 6 4.36 1.42 1 -1 -6 6.13 1.13 -1 -1 6 5.34 1.08 -1 -1 6 3.78 0.76 1 1 -6 3.22 0.99 -1 1 6 4.61 0.81 0 -2 -3 1349.14 15.84 0 -2 3 1313.24 14.47 0 -2 -3 1329.30 15.62 0 2 3 1298.38 14.78 0 2 -3 1321.59 15.03 0 -2 3 1302.43 15.46 1 -1 6 2182.08 23.29 -1 1 -6 2065.45 23.30 -1 -1 -6 2149.70 24.24 -1 -1 -6 2179.81 24.68 1 -1 6 2175.23 23.37 1 -1 6 2104.16 23.88 1 1 6 2148.34 24.21 -2 1 5 10.33 0.71 -2 -1 5 9.00 1.14 2 1 -5 9.63 0.75 2 -1 -5 10.45 1.33 -2 1 5 9.66 1.38 -2 -1 5 10.47 1.18 2 -1 5 561.75 12.37 2 -1 5 565.94 13.05 -2 -1 -5 575.01 13.26 -2 1 -5 572.70 12.59 2 1 5 559.83 13.04 -2 1 -5 551.00 12.88 -2 -1 -5 565.71 13.10 -3 0 4 2.38 1.72 3 0 -4 1.68 0.77 -3 0 4 0.14 0.74 -2 0 6 814.28 10.01 2 0 -6 812.00 10.01 -2 0 6 848.01 11.11 -3 0 -4 0.62 1.04 -3 0 -4 2.16 1.12 3 0 4 0.11 0.92 -2 0 -6 1741.32 20.10 2 0 6 1770.92 20.48 -2 0 -6 1849.72 20.66 1 0 -7 4417.15 47.80 -1 0 7 4458.37 48.29 -1 0 7 4316.72 46.93 -1 0 -7 544.66 12.72 1 0 7 562.48 13.10 -1 0 -7 552.34 12.54 -1 2 3 220.23 5.76 -1 -2 3 217.83 5.31 -1 -2 3 197.16 5.39 1 2 -3 196.16 4.59 -1 2 3 225.81 5.41 1 -2 -3 215.80 5.76 1 2 -3 223.37 5.22 1 -2 3 921.27 11.22 1 2 3 894.05 10.92 -1 -2 -3 934.55 11.63 -1 2 -3 912.24 11.41 -1 2 -3 921.33 10.21 -1 -2 -3 914.64 11.02 3 -1 -3 3768.95 41.52 -3 -1 3 3960.18 42.06 -3 1 3 4040.28 44.42 -3 -1 3 3878.87 42.72 -3 -1 3 3870.94 42.44 -3 -1 -3 223.02 5.80 3 -1 3 232.03 5.70 -3 1 -3 230.32 5.59 -3 1 -3 222.60 5.91 3 1 3 232.78 6.21 -3 -1 -3 228.98 5.67 -2 2 0 180.88 4.61 -2 -2 0 182.06 4.89 2 2 0 197.64 4.59 -2 -2 0 194.54 4.58 2 -2 0 183.45 5.04 -2 2 0 192.93 4.50 2 -2 0 179.76 4.31 -2 -2 0 187.06 5.20 0 2 4 594.07 13.43 0 2 -4 592.20 13.39 0 -2 -4 595.94 13.81 0 -2 4 566.94 12.52 0 2 -4 617.81 20.88 0 -2 4 578.75 13.48 0 -2 -4 576.54 13.36 2 -2 -1 3.90 1.57 -2 2 1 2.18 0.27 2 -2 -1 3.74 0.43 -2 -2 1 3.18 1.54 -2 -2 1 3.47 1.13 2 2 -1 2.76 0.29 -2 -2 1 1.71 0.27 -2 2 1 3.15 1.13 2 -2 1 826.70 9.69 2 2 1 832.52 11.03 -2 2 -1 767.25 9.21 -2 -2 -1 781.90 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-2 -3 2 804.66 11.53 -2 -3 2 901.97 11.53 -2 3 2 889.46 11.94 -2 3 2 872.31 10.24 2 -3 -2 808.05 11.49 2 3 -2 859.00 9.87 -2 3 -2 330.14 11.20 -2 -3 -2 347.39 11.07 2 -3 2 324.94 10.47 -2 3 -2 333.01 10.53 2 3 2 340.66 11.41 -2 -3 -2 330.29 10.82 -1 3 4 3.32 0.83 1 3 -4 1.55 0.74 1 -3 -4 3.10 1.55 -1 -3 4 3.39 0.65 -1 3 4 3.06 0.95 -1 -3 4 3.63 1.45 -1 -3 -4 8.67 1.51 1 -3 4 7.64 1.12 1 3 4 8.42 2.07 -1 3 -4 6.36 1.91 -1 -3 -4 8.64 1.17 -3 -2 -6 1050.79 13.72 -3 -2 -6 1108.77 13.95 -3 2 -6 1048.47 11.51 -3 2 -6 1043.83 13.81 3 -2 6 1089.60 13.74 3 -2 6 1070.71 11.88 3 2 6 1060.69 13.85 -5 1 -2 623.64 9.42 5 1 2 647.22 9.60 -5 -1 -2 620.40 9.21 -5 1 -2 611.47 8.77 5 -1 2 658.57 8.73 -5 -1 -2 615.92 8.37 -4 -2 3 502.28 16.30 -4 2 3 511.13 12.93 -4 -2 3 514.02 12.93 4 -2 -3 487.72 15.81 4 -2 3 227.93 7.41 4 2 3 234.10 8.17 -4 -2 -3 238.26 7.82 -4 -2 -3 232.68 8.06 -4 2 -3 224.97 7.45 -4 2 -3 237.92 11.35 1 -1 -10 145.38 5.58 1 1 -10 139.59 5.21 -1 -1 10 149.14 5.46 -1 1 10 140.64 5.59 -1 1 10 151.31 5.44 -1 -1 10 143.45 5.43 -5 0 4 1.57 1.06 -5 0 4 4.25 1.22 5 0 -4 3.27 1.13 1 1 10 664.75 9.55 -1 1 -10 651.12 9.42 -1 -1 -10 693.71 10.13 1 -1 10 697.72 10.23 1 1 10 639.51 9.28 1 -1 10 672.16 9.92 5 0 4 0.58 1.04 -5 0 -4 1.29 0.97 -5 0 -4 1.19 1.03 -2 0 10 2092.53 24.49 2 0 -10 2076.64 24.22 -2 0 10 2100.67 25.09 -2 0 -10 5.20 1.00 2 0 10 3.02 1.55 -2 0 -10 5.67 1.45 3 0 -9 529.56 13.05 -3 0 9 524.79 12.94 -3 0 9 550.87 8.82 -3 0 -9 94.76 4.10 -3 0 -9 100.55 3.80 3 0 9 95.95 4.08 2 3 -3 407.01 12.44 2 -3 -3 357.04 11.95 2 3 -3 396.74 12.12 -2 -3 3 355.44 11.94 -2 3 3 373.84 12.16 -2 3 3 380.11 11.67 -2 -3 3 383.69 12.25 -5 -1 3 150.03 5.63 -5 1 3 161.37 6.28 5 -1 -3 155.26 5.76 -5 -1 3 160.23 5.54 -5 -1 3 153.92 5.89 5 -1 -3 179.23 5.95 2 3 3 20.93 2.67 -2 -3 -3 22.00 1.44 -2 3 -3 21.33 4.73 -2 -3 -3 20.01 1.64 -2 3 -3 19.18 1.18 2 -3 3 18.26 1.32 0 -3 -5 467.43 14.99 0 3 5 457.75 14.37 0 3 -5 474.70 14.90 0 -3 -5 481.46 15.46 0 -3 5 457.53 14.07 0 -3 5 460.12 14.87 -5 1 -3 2012.94 23.41 5 1 3 2056.67 24.68 5 -1 3 2055.91 23.60 -5 -1 -3 1991.93 23.76 -5 1 -3 2009.35 24.18 -5 -1 -3 2018.64 23.31 -4 -2 4 93.21 3.83 4 -2 -4 99.79 4.32 -4 2 4 95.61 4.05 -4 -2 4 97.02 4.23 -4 2 -4 1051.60 14.43 -4 -2 -4 1079.58 13.27 4 2 4 1052.21 13.94 4 -2 4 1060.39 12.96 -4 -2 -4 1054.75 13.89 -4 2 -4 1081.95 12.89 -2 -2 8 102.42 4.33 2 -2 -8 103.55 4.30 2 2 -8 105.65 3.80 -2 -2 8 100.57 3.94 -2 2 8 88.43 4.19 -2 2 8 111.74 3.95 2 -2 8 50.35 2.70 -2 -2 -8 44.39 2.72 -2 2 -8 56.53 2.63 -2 -2 -8 62.11 3.03 2 2 8 59.80 3.05 -1 3 5 2109.46 25.21 -1 -3 5 2025.66 24.54 1 -3 -5 2112.27 25.37 1 3 -5 2195.31 24.38 -1 3 5 2138.98 23.86 -1 -3 5 2137.30 23.96 -1 -3 -5 748.50 10.24 -1 3 -5 811.67 9.28 -1 -3 -5 757.19 10.61 -1 3 -5 741.90 10.06 1 -3 5 760.68 10.55 1 3 5 728.22 9.81 -4 1 7 1114.31 15.19 -4 -1 7 1030.59 13.67 4 1 -7 1092.72 13.09 -4 -1 7 1050.42 14.25 -4 1 7 1129.33 13.44 4 -1 -7 1033.56 13.72 0 -2 9 1010.41 13.65 0 -2 9 929.92 10.96 0 2 9 1004.68 14.55 0 2 -9 1031.91 13.01 0 -2 -9 1056.90 14.14 0 2 9 1050.25 13.26 -4 1 -7 187.51 6.19 4 1 7 197.49 7.13 4 -1 7 182.65 6.55 -4 -1 -7 184.60 6.51 -4 1 -7 193.50 7.08 -4 -1 -7 195.63 6.95 -5 0 5 4.49 1.73 -5 0 5 5.55 1.61 5 0 -5 3.54 0.90 5 0 5 2900.80 33.21 -5 0 -5 2758.86 31.40 -5 0 -5 2768.81 31.89 -2 -3 4 150.96 5.92 -2 3 4 173.61 5.54 2 -3 -4 149.58 5.76 2 3 -4 169.27 5.38 -2 -3 4 172.10 5.95 -2 3 4 145.56 5.40 2 3 -4 178.79 5.63 -5 -1 4 16.79 3.04 -5 1 4 11.64 1.51 -5 -1 4 16.28 2.02 -1 0 11 1895.34 22.76 -1 0 11 1919.77 23.08 1 0 -11 1877.88 22.45 2 3 4 42.08 2.45 2 -3 4 47.12 2.48 -2 -3 -4 42.14 2.17 -2 3 -4 41.12 1.73 -2 -3 -4 43.96 2.56 1 0 11 762.42 10.59 -1 0 -11 760.09 10.83 1 0 11 776.41 11.09 -5 -1 -4 1178.94 14.66 -5 1 -4 1149.15 15.14 -5 1 -4 1192.19 14.69 5 -1 4 1211.28 14.91 5 1 4 1219.80 15.86 -5 -1 -4 1175.66 15.18 -3 -2 7 699.34 10.45 -3 2 7 788.21 9.27 -3 2 7 693.61 10.27 3 2 -7 776.14 9.07 -3 -2 7 700.58 9.73 3 -2 -7 730.73 10.82 -2 1 10 1005.82 12.64 -2 -1 10 964.73 12.93 2 -1 -10 1001.77 13.32 -2 1 10 945.92 12.98 2 1 -10 960.11 12.01 -2 -1 10 997.15 13.31 -1 2 9 11.64 1.25 -1 2 9 11.37 2.00 -1 -2 9 9.15 1.05 1 -2 -9 9.21 1.47 1 2 -9 10.98 1.23 -1 -2 9 8.03 1.65 -3 2 -7 8.41 0.49 -3 -2 -7 7.82 1.40 -3 2 -7 11.13 1.59 3 -2 7 8.17 0.56 3 -2 7 4.58 1.40 3 2 7 10.42 1.50 -3 -2 -7 5.75 1.18 1 -2 9 25.36 1.10 1 -2 9 26.41 2.15 1 -2 9 26.13 1.09 -1 -2 -9 26.33 2.07 -1 -2 -9 25.52 1.99 -1 2 -9 26.39 1.90 1 2 9 28.38 2.11 -2 -1 -10 1993.66 23.56 -2 1 -10 1948.85 23.45 2 -1 10 1989.67 22.50 2 -1 10 1937.89 23.48 -2 -1 -10 1995.08 24.15 2 1 10 1955.59 23.54 -3 1 9 113.34 4.15 -3 -1 9 113.58 4.57 3 -1 -9 110.09 4.47 -3 1 9 106.92 4.56 -3 -1 9 107.63 4.51 3 1 -9 114.48 4.21 -4 0 8 4646.09 52.55 4 0 -8 4951.54 54.38 -4 0 8 4970.41 112.76 -3 1 -9 374.31 12.50 -3 1 -9 381.84 11.91 -3 -1 -9 354.10 11.63 3 1 9 366.52 12.22 -3 -1 -9 350.28 11.67 3 -1 9 351.52 11.68 -4 0 -8 2023.49 24.34 4 0 8 2036.68 24.40 -4 0 -8 2000.56 23.15 -3 3 0 1006.32 12.67 -3 -3 0 1062.09 13.77 3 -3 0 1015.39 11.91 3 -3 0 1054.93 14.22 -3 -3 0 979.50 11.41 3 3 0 1051.77 14.20 0 -3 6 251.94 7.92 0 3 6 248.87 8.16 0 -3 6 246.27 8.54 0 -3 -6 262.21 9.00 0 3 -6 261.27 8.61 0 -3 -6 252.94 8.68 -4 -2 5 13.65 1.59 -4 -2 5 9.44 0.49 -4 -2 5 10.12 1.27 4 -2 -5 10.51 1.59 -4 -2 5 10.98 1.56 -4 2 5 10.58 1.64 -3 3 1 5430.07 122.25 -3 -3 1 5350.30 120.49 3 3 -1 5353.28 120.47 -3 -3 1 5104.43 115.88 -3 -3 1 4839.87 54.37 -3 3 1 4886.18 53.61 3 -3 -1 5327.96 120.03 3 -3 -1 4768.14 53.45 -3 3 -1 49.87 2.43 -3 -3 -1 51.23 2.78 -3 -3 -1 54.60 2.06 -3 3 -1 55.85 3.56 3 -3 1 50.23 2.32 3 3 1 57.30 3.15 -4 2 -5 223.47 8.03 4 2 5 223.14 7.91 -4 -2 -5 232.51 7.80 4 -2 5 227.10 7.58 -4 -2 -5 223.18 7.85 -4 2 -5 237.36 7.61 0 1 11 490.32 15.71 0 -1 11 467.69 15.20 0 1 11 464.58 15.07 0 -1 11 456.47 14.42 0 -1 -11 468.60 15.21 0 1 -11 467.41 14.98 -3 -3 2 1752.94 20.99 3 3 -2 1785.23 19.00 -3 3 2 1774.20 19.06 -3 3 2 1660.25 20.02 -3 3 2 1603.30 17.26 -3 3 -2 1226.79 14.54 3 -3 2 1282.91 15.16 -3 -3 -2 1312.39 15.32 -3 -3 -2 1270.68 16.11 -3 3 -2 1290.71 16.96 3 3 2 1314.86 17.24 -1 -3 6 3161.04 34.68 -1 3 6 3102.76 36.01 1 3 -6 3280.09 35.88 1 -3 -6 3115.78 36.02 -1 3 6 3205.42 35.18 -1 -3 6 3059.66 35.58 1 -3 6 189.29 6.77 -1 3 -6 212.89 6.60 -1 -3 -6 195.40 7.05 -1 -3 -6 193.53 6.80 -1 3 -6 196.52 6.83 1 3 6 185.62 6.47 -2 -3 5 667.40 8.94 2 -3 -5 610.38 9.59 -2 3 5 645.28 10.01 -2 3 5 702.29 8.35 2 3 -5 706.54 8.22 -5 -1 5 694.04 10.13 -5 1 5 643.64 8.17 -5 -1 5 580.29 9.28 -5 1 5 622.65 10.00 5 -1 -5 680.18 9.94 5 1 -5 653.84 8.40 -2 -3 -5 854.69 11.24 -2 3 -5 830.69 9.35 -2 -3 -5 841.87 11.66 2 -3 5 857.48 11.44 2 3 5 831.23 11.93 -2 3 -5 881.66 9.78 -2 3 -5 827.60 11.41 5 0 -6 -0.24 0.69 -5 0 6 2.41 1.96 -5 0 6 4.40 1.35 5 -1 5 3.87 1.13 -5 1 -5 2.61 1.06 -5 -1 -5 1.46 1.01 -5 -1 -5 4.87 1.56 5 1 5 3.20 1.35 -5 1 -5 1.18 1.15 -3 0 10 1.70 1.08 -3 0 10 1.04 1.51 3 0 -10 1.12 0.88 -1 1 11 6.09 1.30 1 -1 -11 6.73 1.44 -1 -1 11 5.88 1.12 -1 1 11 4.85 0.88 -1 -1 11 6.37 1.37 1 1 -11 5.67 1.35 -5 0 -6 1.80 1.06 -5 0 -6 1.65 1.32 5 0 6 2.96 1.46 -1 -1 -11 2.15 1.99 1 1 11 3.58 1.85 1 -1 11 0.21 1.23 1 1 11 6.67 1.26 1 -1 11 3.71 1.19 -1 1 -11 2.99 1.75 3 0 10 2.58 1.64 -3 0 -10 1.01 0.73 -3 0 -10 -0.20 1.28 2 0 -11 -0.66 1.02 -2 0 11 0.24 1.02 -2 0 11 -1.64 0.95 4 1 -8 90.42 3.43 -4 -1 8 84.54 3.79 -4 -1 8 88.50 4.07 4 -1 -8 78.20 3.53 -4 1 8 86.28 4.26 -4 1 8 85.85 3.25 2 0 11 -0.25 1.14 -2 0 -11 1.62 1.29 -3 -3 3 27.75 1.91 -3 3 3 28.68 2.04 3 -3 -3 27.28 2.15 -3 -3 3 26.27 2.19 -3 3 3 29.72 1.11 -3 3 -3 1495.54 19.16 -3 3 -3 1451.07 16.72 3 3 3 1486.15 18.78 -3 -3 -3 1460.99 18.20 -3 -3 -3 1500.69 17.52 3 -3 3 1502.62 17.69 2 2 -9 250.53 8.14 2 -2 -9 251.76 8.84 -2 2 9 272.29 8.83 -2 2 9 249.13 8.90 -2 -2 9 238.92 8.47 -2 -2 9 232.52 7.84 -4 -1 -8 2.15 1.21 -4 -1 -8 3.23 1.48 4 -1 8 2.91 1.47 -4 1 -8 1.06 0.70 -4 1 -8 2.12 1.51 4 1 8 2.02 1.30 -2 2 -9 751.64 10.89 2 2 9 750.44 10.73 -2 -2 -9 761.10 10.91 2 -2 9 751.32 10.77 -2 -2 -9 781.07 11.14 -5 -2 0 1010.56 11.80 -5 2 0 969.88 14.03 -5 2 0 963.06 13.07 5 2 0 990.28 13.73 -5 -2 0 1011.00 13.72 5 -2 0 1042.75 12.01 -4 2 6 698.30 10.56 -4 -2 6 679.52 9.88 -4 2 6 715.61 8.13 4 2 -6 713.29 8.17 -3 2 8 1241.18 14.29 3 2 -8 1241.52 14.21 -3 -2 8 1124.94 15.14 -3 2 8 1101.71 14.85 3 -2 -8 1150.42 15.48 -3 -2 8 1106.01 14.20 -4 2 -6 10.42 0.79 -4 2 -6 11.88 1.80 -4 -2 -6 12.65 1.65 4 2 6 11.48 1.99 -4 -2 -6 11.88 1.64 4 -2 6 9.45 1.08 -5 2 1 358.36 12.04 -5 -2 1 427.76 14.05 5 2 -1 401.99 13.48 -5 -2 1 433.11 13.32 5 -2 -1 439.70 13.46 -5 2 1 373.39 12.85 -5 2 -1 1.60 0.80 5 -2 1 0.04 0.54 -5 -2 -1 0.41 0.58 -5 -2 -1 2.88 1.44 5 2 1 1.66 0.94 -5 2 -1 1.18 1.02 -3 2 -8 494.71 14.91 -3 2 -8 477.89 15.55 -3 -2 -8 499.30 16.14 3 -2 8 397.57 12.05 3 -2 8 480.85 15.44 3 2 8 488.45 15.80 -3 -2 -8 506.70 12.87 0 2 10 607.89 8.77 0 2 10 597.43 10.51 0 -2 10 582.12 9.26 0 -2 -10 599.44 9.37 0 2 -10 611.39 8.77 0 3 -7 27.96 1.88 0 3 7 28.23 1.78 0 -3 7 25.87 1.98 0 -3 7 26.29 1.34 0 -3 -7 26.09 1.93 -6 0 0 1172.50 15.43 -6 0 0 1154.60 15.37 6 0 0 1234.71 15.61 -6 0 1 0.06 0.77 6 0 -1 0.72 0.62 -6 0 1 3.98 1.62 -6 0 -1 0.92 1.28 6 0 1 1.60 1.01 -6 0 -1 5.69 1.73 4 0 -9 2.64 1.26 -4 0 9 2.55 1.37 -4 0 9 1.63 1.02 5 -2 -2 521.03 11.99 5 -2 -2 518.29 12.00 -5 2 2 454.23 14.88 5 -2 -2 443.47 14.60 -5 -2 2 515.96 12.00 -5 -2 2 500.25 16.21 0 0 -12 588.48 9.05 0 0 12 612.55 9.47 0 0 12 600.82 9.13 -5 -2 -2 1709.24 19.53 -5 2 -2 1744.88 22.84 5 -2 2 1772.16 20.15 5 2 2 1765.54 22.14 -5 -2 -2 1732.70 21.46 -3 -3 4 394.33 13.26 3 -3 -4 402.29 13.48 -3 -3 4 431.52 13.85 -3 3 4 398.12 13.10 -5 1 6 446.24 14.87 -5 -1 6 423.92 14.10 -5 1 6 503.49 15.66 -5 -1 6 465.59 15.12 5 -1 -6 475.30 15.41 5 1 -6 483.33 15.10 -2 -3 6 273.57 9.61 -2 3 6 318.55 9.95 2 -3 -6 279.14 9.77 -2 3 6 294.56 10.09 -2 -3 6 301.13 9.77 2 3 -6 319.37 9.90 -3 -3 -4 1.02 1.21 -3 -3 -4 2.96 0.62 3 3 4 2.52 0.69 -3 3 -4 3.03 1.31 -3 3 -4 2.44 0.50 3 -3 4 4.43 0.83 -4 0 -9 0.35 1.33 -4 0 -9 0.31 0.76 4 0 9 0.75 1.15 -2 -3 -6 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1.30 -5 -2 -9 1.48 1.43 -5 2 -9 4.52 2.95 -2 1 14 37.35 2.78 -2 -1 14 37.14 2.55 -2 1 14 35.75 2.15 2 -1 -14 39.58 2.54 -2 -1 14 39.98 2.61 2 1 -14 22.55 1.68 6 0 -9 1.17 1.06 -6 0 9 3.60 1.49 -6 0 9 1.28 1.74 -2 1 -14 286.52 6.93 2 -1 14 289.60 7.12 -2 -1 -14 295.53 7.24 2 1 14 291.36 6.78 2 1 14 279.04 6.40 2 -1 14 300.48 6.60 -6 0 -9 5.58 2.30 -6 0 -9 0.69 0.90 6 0 9 0.40 1.56 -4 2 11 31.41 1.61 -4 -2 11 32.83 2.40 -4 2 11 32.43 3.32 -4 -2 11 30.55 2.35 4 2 -11 34.47 1.72 4 -2 -11 37.80 2.61 0 0 -15 0.81 1.40 0 0 15 0.98 0.96 0 0 15 0.05 1.11 -3 4 5 135.10 5.13 -3 4 5 119.13 5.59 3 -4 -5 121.80 5.92 -3 -4 5 116.21 5.78 3 4 -5 135.20 4.93 -3 -4 5 122.57 5.37 -2 2 13 18.93 1.64 2 -2 -13 19.18 2.09 -2 -2 13 18.08 1.72 -2 2 13 16.58 2.20 -2 -2 13 15.37 1.98 2 2 -13 16.99 1.70 -3 -4 -5 1461.73 22.38 3 -4 5 1477.84 22.84 -3 -4 -5 1460.08 23.20 -3 4 -5 1457.59 23.93 3 4 5 1435.15 23.82 -3 4 -5 1458.27 21.19 -4 -2 -11 120.54 6.04 4 2 11 127.97 6.05 -4 -2 -11 126.71 5.90 4 -2 11 116.64 5.59 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-11 37.58 2.50 -5 1 11 34.50 1.99 -1 0 -15 45.01 3.15 1 0 15 47.17 5.13 1 0 15 44.03 2.50 -7 -1 -5 35.29 2.64 7 -1 5 32.98 2.16 -7 -1 -5 38.97 2.53 -7 1 -5 34.09 2.84 7 1 5 37.80 3.00 -7 1 -5 33.91 2.20 0 -4 -8 3372.95 49.95 0 4 8 3436.32 51.11 0 -4 8 3356.21 47.28 0 4 -8 3512.26 50.56 0 4 8 3335.28 48.10 0 -4 8 3419.08 50.88 -4 4 1 14.81 1.71 4 4 -1 16.27 1.86 4 -4 -1 13.39 2.12 -4 -4 1 17.53 0.85 -4 -4 1 18.42 2.09 -2 -3 11 5.23 1.19 -2 -3 11 5.18 1.80 -2 3 11 5.91 0.99 2 3 -11 4.99 1.00 -2 3 11 3.12 2.01 2 -3 -11 2.28 1.77 -4 4 -1 9.85 2.24 -4 4 -1 7.14 1.05 -4 -4 -1 7.18 0.79 -4 -4 -1 9.40 1.81 4 -4 1 7.65 0.92 4 4 1 7.71 2.23 2 4 -7 261.11 9.80 2 -4 -7 232.73 9.98 -2 -4 7 208.21 9.09 -2 4 7 245.50 9.29 -2 4 7 229.82 10.88 -2 -4 7 242.96 9.52 7 0 6 2.07 1.81 -7 0 -6 5.56 2.37 -7 0 -6 3.22 1.55 -2 3 -11 7.01 1.85 -2 -3 -11 2.39 1.47 2 -3 11 2.90 1.78 -2 -3 -11 4.57 2.01 2 3 11 4.64 0.94 -2 -4 -7 244.70 9.88 -2 -4 -7 233.26 9.65 -2 4 -7 236.12 9.61 2 -4 7 257.92 10.48 2 4 7 235.78 9.98 -5 -1 -11 2015.86 30.58 5 -1 11 1989.81 30.74 -5 1 -11 2068.31 32.30 -5 -1 -11 2002.29 30.91 5 1 11 2066.55 32.04 -5 1 -11 2046.50 29.96 -3 0 14 -1.14 1.36 3 0 -14 0.32 0.97 -3 0 14 1.16 1.00 4 0 -13 -0.57 0.90 -4 0 13 0.10 0.86 -4 0 13 -0.53 1.75 -6 -2 7 1089.64 18.58 6 -2 -7 1176.94 19.52 -6 -2 7 1197.55 19.88 -6 2 7 1143.88 19.53 -6 -2 7 1157.31 17.27 3 0 14 1.03 1.43 -3 0 -14 -0.21 1.85 -4 4 2 274.94 6.22 -4 -4 2 282.93 6.41 4 -4 -2 253.66 10.65 -4 -4 2 254.04 10.67 4 4 2 1040.31 18.56 -4 -4 -2 952.03 14.67 4 -4 2 980.15 15.16 -4 4 -2 1002.35 15.72 -4 -4 -2 1042.98 17.46 -4 4 -2 1067.96 18.75 -6 -1 9 290.04 6.71 -6 1 9 287.09 7.87 -6 -1 9 328.38 8.12 6 1 -9 312.14 6.13 6 -1 -9 294.45 6.75 -6 1 9 318.96 6.19 4 0 13 0.91 1.24 -4 0 -13 4.20 1.45 -4 0 -13 3.74 2.47 6 -2 7 242.09 9.70 -6 -2 -7 252.29 10.36 -6 2 -7 233.65 9.93 -6 2 -7 249.56 9.63 -6 -2 -7 233.71 9.40 6 2 7 251.81 10.47 1 4 -8 5.98 1.02 -1 -4 8 8.71 1.10 -1 4 8 6.20 1.98 -1 4 8 7.31 1.09 1 -4 -8 6.08 1.75 -1 -4 8 2.87 1.95 -1 4 -8 411.35 8.02 -1 -4 -8 411.67 8.48 -1 -4 -8 416.28 8.73 1 -4 8 418.50 8.79 1 4 8 395.46 7.64 -6 1 -9 21.53 2.47 6 -1 9 14.73 1.90 -6 -1 -9 19.61 2.43 -6 1 -9 18.11 1.44 -6 -1 -9 18.18 1.78 6 1 9 18.46 2.23 -7 2 0 85.67 4.66 -7 -2 0 79.51 4.42 7 2 0 78.96 6.55 7 -2 0 88.80 3.81 -7 2 0 82.99 9.86 -7 -2 0 97.57 4.24 -6 -3 0 2729.01 38.65 -6 3 0 2293.11 34.65 6 -3 0 2538.32 35.86 -6 3 0 2330.89 37.19 6 3 0 2382.36 36.61 -6 -3 0 2548.92 38.63 0 1 15 29.49 4.73 0 -1 15 22.72 2.24 0 1 15 22.66 2.02 0 -1 -15 23.61 2.42 0 1 -15 27.37 2.20 0 -1 15 20.60 1.71 -7 -2 1 7.31 1.05 -7 2 1 2.52 1.88 -7 -2 1 5.77 1.87 -7 2 1 3.65 2.13 7 2 -1 4.07 1.54 7 -2 -1 4.49 0.80 -7 -2 -1 429.75 9.27 -7 -2 -1 428.21 7.59 7 -2 1 459.47 7.90 -7 2 -1 406.62 8.56 -7 2 -1 430.48 10.95 7 2 1 433.75 10.35 6 3 -1 2736.93 42.59 -6 -3 1 3048.03 45.44 -6 3 1 2582.42 38.80 -6 3 1 2621.40 40.44 6 -3 1 15.97 1.13 6 3 1 18.42 2.93 -6 -3 -1 15.13 1.09 -6 3 -1 17.56 1.90 -6 3 -1 20.92 3.53 -6 -3 -1 17.38 2.39 -3 -4 6 202.66 8.19 -3 4 6 189.73 8.50 3 -4 -6 185.73 8.32 -3 4 6 219.10 8.14 -3 -4 6 181.96 8.09 4 3 -9 552.54 8.27 -4 -3 9 512.49 9.54 4 -3 -9 478.98 10.16 -4 3 9 470.94 9.62 -4 -3 9 452.47 9.79 -4 3 9 565.62 8.59 0 3 12 31.31 2.32 0 -3 12 27.47 2.67 0 -3 12 25.41 1.23 0 3 -12 24.50 2.09 0 -3 -12 24.97 2.70 0 3 12 25.44 4.38 -3 -4 -6 9.64 1.74 3 -4 6 12.23 1.59 3 4 6 12.20 2.60 -3 4 -6 9.76 1.87 -3 -4 -6 9.18 1.30 -3 4 -6 6.97 0.67 4 -4 -3 11.03 1.94 -4 -4 3 9.50 1.41 -4 4 3 8.97 1.42 -4 -4 3 5.90 1.83 0 -2 14 1.26 0.88 0 2 -14 3.68 1.42 0 -2 -14 1.74 1.52 0 2 14 2.88 1.42 0 2 14 3.76 1.51 0 -2 14 0.13 1.35 -4 -4 -3 338.71 6.27 4 4 3 366.92 9.32 4 -4 3 327.31 6.31 -4 4 -3 343.29 6.40 -4 -4 -3 352.74 7.88 -4 4 -3 384.08 9.34 4 3 9 9.36 1.67 -4 -3 -9 12.31 1.94 -4 3 -9 10.16 1.97 -4 -3 -9 4.67 1.68 4 -3 9 7.10 1.68 -7 2 2 1021.81 17.63 -7 -2 2 1073.17 16.18 -7 2 2 927.10 17.55 -7 -2 2 984.57 17.04 6 3 -2 62.84 4.05 -6 -3 2 65.01 3.91 -6 3 2 63.33 3.91 -6 3 2 59.46 6.27 7 2 2 449.60 9.73 -7 2 -2 389.48 8.15 -7 -2 -2 433.74 7.86 -7 -2 -2 426.41 9.08 -7 2 -2 425.93 11.20 7 -2 2 433.98 7.71 -7 -1 6 4.73 1.16 7 -1 -6 -0.19 0.52 7 -1 -6 8.94 1.58 -7 1 6 5.19 2.04 -7 -1 6 6.08 1.79 -7 -1 6 4.98 2.09 -1 1 15 117.94 5.92 1 -1 -15 119.01 5.56 1 1 -15 131.10 5.95 -1 1 15 131.59 6.08 -1 -1 15 121.23 5.69 -1 -1 15 118.17 5.32 -5 2 10 530.79 8.71 5 2 -10 502.31 8.34 -5 -2 10 441.43 9.23 -5 2 10 460.45 9.85 -5 -2 10 459.02 9.61 5 -2 -10 452.96 9.43 6 -3 2 333.73 5.99 6 3 2 311.78 7.88 -6 3 -2 306.54 6.74 -6 -3 -2 311.29 5.64 -6 3 -2 337.02 17.10 -6 -3 -2 306.40 7.20 1 -1 15 5.98 1.26 -1 1 -15 3.31 2.09 1 1 15 4.43 1.88 1 1 15 2.61 0.99 -1 -1 -15 7.38 2.64 1 -1 15 4.19 1.96 -5 -3 7 396.92 8.16 5 -3 -7 378.22 8.59 -5 3 7 374.39 8.35 -5 -3 7 382.46 8.60 2 0 -15 -0.39 1.04 -2 0 15 -1.73 1.10 -2 0 15 0.24 1.15 -7 1 -6 85.74 4.92 7 1 6 87.30 4.75 -7 -1 -6 88.44 4.44 -7 -1 -6 85.20 4.40 7 -1 6 93.99 4.60 -7 1 -6 92.43 4.42 1 3 -12 522.42 9.25 1 -3 -12 503.08 10.27 -1 -3 12 493.20 10.21 -1 -3 12 487.83 8.14 -1 3 12 495.74 10.52 -1 3 12 517.87 9.24 5 2 10 118.96 5.77 -5 -2 -10 119.98 5.69 -5 -2 -10 123.27 5.70 5 -2 10 126.10 5.82 -5 2 -10 128.12 6.25 -5 2 -10 132.55 5.22 1 2 -14 5.22 1.29 -1 2 14 6.13 1.69 -1 -2 14 6.48 1.15 1 -2 -14 6.33 2.12 -1 2 14 6.12 1.29 -1 -2 14 3.18 1.94 -1 3 -12 317.52 6.99 -1 -3 -12 299.31 7.15 1 3 12 311.13 7.59 1 -3 12 295.20 7.15 1 3 12 297.20 6.65 -6 0 10 2419.09 36.10 -6 0 10 2557.05 39.73 6 0 -10 2314.76 34.63 -5 3 -7 513.68 10.40 -5 -3 -7 518.09 9.38 5 -3 7 541.51 9.78 -5 3 -7 557.22 8.66 -5 -3 -7 552.84 10.88 5 3 7 533.08 10.51 -3 1 14 207.52 9.07 3 1 -14 212.27 8.57 -3 -1 14 194.43 8.39 -3 -1 14 216.15 9.16 -3 1 14 207.57 8.42 3 -1 -14 215.56 9.18 -2 0 -15 1.16 1.97 2 0 15 2.26 1.94 2 0 15 -0.05 0.38 -1 2 -14 78.77 4.28 1 2 14 80.36 7.64 1 -2 14 78.91 3.48 1 2 14 76.19 4.01 1 -2 14 78.33 4.45 -1 -2 -14 84.88 4.74 -7 0 7 7119.86 22.32 -4 -1 13 112.79 5.44 4 -1 -13 107.30 5.24 -4 1 13 108.90 4.98 4 1 -13 105.48 4.75 -4 1 13 104.53 5.38 -4 -1 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1.75 2.55 11 -1 20 13.31 3.28 -11 -3 18 0.91 1.33 11 -3 -18 1.03 1.59 -11 -3 18 -1.05 1.67 -2 3 28 6.48 3.03 3 -8 -14 3.86 2.09 -3 8 14 -0.36 1.69 -15 0 -2 -0.71 1.64 -3 -6 -22 20.87 4.51 3 -6 22 15.67 3.26 4 -8 -13 1.04 1.80 -4 8 13 1.18 1.53 14 3 5 22.84 4.86 9 -3 -22 0.49 1.53 -9 -3 22 0.76 1.30 2 3 28 17.41 4.07 2 3 28 24.66 4.30 -2 3 -28 34.10 4.38 -7 7 14 6.92 2.50 13 4 -8 -0.91 1.50 -13 4 8 -0.21 1.58 7 -5 21 0.03 1.05 -7 5 -21 4.40 2.37 -7 -5 -21 0.68 1.51 -13 0 -15 18.93 4.30 13 0 15 16.50 3.55 5 7 17 145.06 5.84 -11 -4 16 2.81 2.46 -14 0 -11 1.85 2.57 -7 7 -14 36.29 3.98 7 7 14 34.46 3.53 -2 2 29 20.93 4.17 -11 -3 -18 5.84 3.11 -15 0 -3 207.99 7.92 -14 -2 -9 0.04 1.69 14 2 9 0.53 1.45 -15 1 0 72.38 4.85 4 5 24 6.23 2.40 -15 1 1 107.42 6.06 2 2 29 12.61 3.15 -2 2 -29 7.32 3.11 -15 1 -1 12.72 3.72 9 -3 22 64.06 4.32 -9 -3 -22 57.16 4.23 -14 3 6 47.26 4.17 14 3 -6 38.84 6.06 -14 3 6 47.14 6.48 -8 7 12 113.67 6.09 2 -8 -15 3.53 2.70 -13 3 12 34.99 7.76 13 3 -12 2.96 1.93 2 9 7 0.75 1.01 -12 -2 -17 88.51 5.45 -15 1 2 6.56 2.65 -4 0 29 2.49 1.82 4 0 -29 -0.68 1.45 -11 -5 13 30.76 3.45 -9 -1 24 31.04 4.36 -15 1 -2 6.31 3.00 -5 8 12 1.20 1.58 1 0 -30 1.20 1.60 3 -7 19 17.79 3.68 -3 -7 -19 22.36 4.53 4 9 -2 11.74 3.09 6 8 10 53.92 4.29 -7 8 -7 2.87 2.30 -8 -4 -22 21.26 4.40 8 -4 22 21.79 3.89 1 9 8 5.95 2.50 -15 0 -4 4.59 3.21 13 1 15 -0.50 1.44 -13 -1 -15 7.08 3.51 -6 7 -16 1.20 1.57 6 7 16 3.73 2.43 -12 5 9 2.59 2.51 -12 -1 -18 -0.77 1.84 12 -1 18 3.16 2.06 -4 4 -26 11.58 3.63 4 4 26 16.86 3.53 -13 -2 -14 -0.25 1.50 -14 1 -11 36.39 4.63 14 1 11 32.54 3.58 -14 -1 -11 31.23 3.88 7 -2 -26 2.61 1.72 -7 -2 26 3.04 1.78 -15 1 -3 10.70 3.57 -10 -6 12 2.35 1.78 -10 6 12 4.91 2.81 4 9 -3 4.98 2.25 6 -2 -27 -0.34 1.40 -6 -2 27 1.09 1.29 0 1 -30 4.24 2.67 -1 -7 -20 6.72 3.11 -4 -1 29 0.42 1.15 -4 1 29 4.82 3.33 4 -1 -29 1.59 1.47 5 -6 21 1.23 1.16 -5 -6 -21 2.76 2.68 5 6 21 0.15 1.13 6 3 26 0.22 1.04 -8 -8 0 0.75 1.52 -3 3 -28 72.70 5.75 3 3 28 44.28 7.12 -1 1 30 -0.14 1.19 1 1 -30 1.17 1.70 -14 3 7 24.24 5.00 14 3 -7 14.56 3.50 7 3 25 10.82 2.74 -15 0 -5 3.03 2.48 12 -3 -16 2.26 1.67 -8 -8 1 8.75 2.56 -8 -8 -1 0.83 1.52 -2 0 30 1.31 1.24 4 9 -4 2.83 1.33 -6 6 -20 2.30 2.51 -8 -2 25 25.01 4.31 8 -2 -25 25.64 4.75 -3 2 29 1.17 1.77 -10 -2 22 5.50 2.79 2 9 8 13.27 3.19 0 -8 -16 5.75 2.82 0 -8 16 11.56 2.84 -8 -8 2 13.91 3.43 0 9 9 40.81 8.49 -7 8 -8 7.39 2.90 -7 0 27 2.78 2.84 -14 0 -12 154.84 6.93 -12 -3 -16 2.94 1.84 1 -8 -16 1.14 1.83 1 -8 16 5.00 2.01 3 9 7 51.47 4.13 1 9 9 4.87 2.03 11 -2 20 4.28 2.11 -2 -7 -20 30.90 4.00 5 3 27 20.64 4.70 -6 0 28 15.66 4.07 4 9 -5 1.90 0.76 -12 5 10 20.40 4.27 -4 -9 -5 25.17 4.66 6 8 11 -1.02 1.25 2 1 -30 12.14 3.09 -2 1 30 19.56 3.69 -15 0 -6 0.06 1.63 -10 -3 21 8.70 2.77 -10 -3 21 5.86 2.45 -13 3 13 6.01 2.76 13 3 -13 1.72 1.07 -5 8 13 16.23 3.61 -11 -3 19 42.51 3.68 -14 3 8 12.85 2.83 14 3 -8 15.21 3.39 -9 -4 -21 131.14 5.93 -15 2 0 28.76 5.40 -15 2 1 2.69 2.66 -15 2 1 1.92 2.78 -15 2 -1 21.84 5.03 3 4 27 46.49 3.69 -10 -3 -21 22.92 4.15 10 -3 21 20.15 3.83 -15 2 2 5.64 3.40 -15 2 2 11.14 3.75 -9 -2 24 58.98 4.91 9 -2 -24 57.96 4.76 6 -1 -28 0.62 1.41 -6 -1 28 0.81 1.10 3 0 -30 0.45 1.66 -3 0 30 1.54 1.66 -5 5 -24 7.56 3.54 5 9 0 1.37 0.71 4 9 -6 0.06 0.96 -4 9 6 3.13 1.56 -15 1 -6 13.34 4.15 -8 -1 26 28.59 5.57 3 9 -8 1.52 1.28 -4 -9 -6 27.32 5.09 -13 -2 -15 5.09 2.51 5 9 -1 14.26 3.40 5 9 1 28.25 6.83 -12 -2 -18 9.83 2.96 -7 -5 -22 22.69 4.14 7 -5 22 29.42 3.10 6 7 17 3.32 2.34 0 2 30 0.22 1.11 4 3 28 29.55 4.80 -3 -7 -20 6.45 2.90 3 -7 20 5.50 2.30 -6 8 12 19.47 4.01 15 2 4 9.48 2.72 5 -1 -29 5.81 3.18 15 2 5 5.46 2.59 ; _shelx_hkl_checksum 48534 _shelx_res_file ; TITL CuClKumagaiXX CIF.res created by SHELXL-2018/3 at 10:25:41 on 13-Mar-2025 REM Yadorkari-X generated CELL 0.71070 10.9755 6.7837 21.8026 90.0000 90.2224 90.0000 ZERR 2.0 0.0025 0.0015 0.0043 0.0000 0.0140 0.0000 LATT 1 SYMM 1/2-X, 1/2+Y, 1/2-Z REM SPGR P21/n monoclinic SFAC C H Cl Cu N O UNIT 48 28 16 4 8 22 SIZE 0.20 0.20 0.20 TEMP 20.1 L.S. 10 FMAP 2 PLAN -150 ACTA CONF HTAB LIST 4 WPDB -1 BOND $H OMIT 1 0 1 EQIV $1 1/2-X, 1/2+Y, 3/2-Z EQIV $2 1+X, +Y, +Z EQIV $3 -X, 1-Y, 1-Z SHEL 99999.000000 0.769575 DFIX 0.8200 0.0200 O5 H1 DFIX 0.8200 0.0200 O5 H2 DFIX 0.8200 0.0200 O6 H3 DFIX 0.8200 0.0200 O6 H4 DANG 1.3298 0.0400 H4 H3 HTAB C10 O2_$1 HTAB C12 O5 HTAB O5 O6 HTAB O5 O3_$2 HTAB O5 O3_$3 HTAB O6 O1 HTAB O6 O1_$3 WGHT 0.057500 1.553100 FVAR 0.44197 CU1 4 0.277643 0.624270 0.617117 11.00000 0.01352 0.01482 = 0.02901 0.00023 -0.00327 -0.00014 CL1 3 -0.091801 0.985666 0.583424 11.00000 0.02724 0.03950 = 0.05924 0.01486 -0.00325 -0.00925 CL2 3 -0.371498 0.921470 0.564850 11.00000 0.02458 0.04446 = 0.06354 0.02373 -0.00607 0.00300 CL3 3 -0.348669 0.259312 0.697313 11.00000 0.03077 0.05301 = 0.06407 0.03109 -0.00740 -0.01116 CL4 3 -0.070348 0.318678 0.717172 11.00000 0.02974 0.04930 = 0.05387 0.01750 -0.01524 0.00324 O1 6 0.100942 0.624257 0.603668 11.00000 0.01214 0.02724 = 0.03024 -0.00351 -0.00135 0.00030 O2 6 0.090847 0.706984 0.701635 11.00000 0.02927 0.11544 = 0.02700 -0.01035 -0.00584 -0.01825 O3 6 -0.491565 0.441373 0.568685 11.00000 0.02318 0.05957 = 0.03831 -0.01486 -0.00070 -0.00228 O4 6 -0.554329 0.629775 0.646100 11.00000 0.01524 0.02433 = 0.03708 -0.00235 -0.00325 0.00038 O5 6 0.294843 0.626545 0.511952 11.00000 0.03342 0.05009 = 0.03019 0.00062 0.00291 0.00593 O6 6 0.050618 0.584777 0.479989 10.50000 0.05190 0.11917 = 0.03633 -0.02112 -0.01165 -0.01930 N1 5 0.277843 0.921603 0.620977 11.00000 0.02112 0.01588 = 0.02818 0.00021 -0.00511 -0.00021 N2 5 0.271166 1.327948 0.622543 11.00000 0.02026 0.01652 = 0.02988 0.00140 -0.00422 -0.00117 C1 1 -0.093766 0.645389 0.647770 11.00000 0.01528 0.03800 = 0.02090 -0.00308 -0.00107 -0.00109 C2 1 -0.162164 0.782217 0.614831 11.00000 0.01712 0.03128 = 0.02931 0.00109 0.00220 -0.00336 C3 1 -0.286165 0.755313 0.606680 11.00000 0.01946 0.02885 = 0.03117 0.00210 -0.00339 0.00220 C4 1 -0.342962 0.591053 0.630651 11.00000 0.01170 0.03121 = 0.02639 -0.00092 0.00085 0.00041 C5 1 -0.276501 0.457620 0.665475 11.00000 0.01696 0.03325 = 0.02741 0.00368 0.00099 -0.00185 C6 1 -0.151884 0.485111 0.673780 11.00000 0.01477 0.03582 = 0.02492 0.00179 -0.00149 0.00181 C7 1 0.043300 0.663170 0.653304 11.00000 0.01426 0.03700 = 0.02608 0.00073 -0.00175 -0.00304 C8 1 -0.474603 0.548110 0.613355 11.00000 0.01544 0.02723 = 0.02902 0.00316 -0.00319 -0.00046 C9 1 0.330358 1.024555 0.666160 11.00000 0.03594 0.02196 = 0.03077 0.00364 -0.01313 -0.00099 AFIX 43 H9 2 0.370398 0.957881 0.697589 11.00000 -1.20000 AFIX 0 C10 1 0.326356 1.227031 0.667093 11.00000 0.03338 0.02158 = 0.02842 0.00045 -0.00987 -0.00323 AFIX 43 H10 2 0.362814 1.294764 0.699390 11.00000 -1.20000 AFIX 0 C11 1 0.217733 1.225578 0.577905 11.00000 0.03503 0.02063 = 0.03350 0.00230 -0.01726 -0.00035 AFIX 43 H11 2 0.177402 1.292424 0.546606 11.00000 -1.20000 AFIX 0 C12 1 0.220877 1.023272 0.577071 11.00000 0.03172 0.02007 = 0.03482 0.00101 -0.01430 -0.00055 AFIX 43 H12 2 0.182535 0.955829 0.545269 11.00000 -1.20000 AFIX 0 H1 2 0.238885 0.641073 0.489428 11.00000 0.04428 H2 2 0.360767 0.604685 0.495330 11.00000 0.08236 H3 2 0.034990 0.591965 0.516790 10.50000 0.05522 H4 2 -0.003299 0.514957 0.465196 10.50000 0.09450 HKLF 4 REM CuClKumagaiXX REM wR2 = 0.1090, GooF = S = 1.176, Restrained GooF = 1.176 for all data REM R1 = 0.0341 for 3391 Fo > 4sig(Fo) and 0.0383 for all 3684 data REM 242 parameters refined using 5 restraints END WGHT 0.0575 1.5515 REM Instructions for potential hydrogen bonds HTAB C10 O2_$1 HTAB C12 O5 HTAB O5 O6 HTAB O5 O3_$2 HTAB O5 O3_$3 HTAB O6 O1 HTAB O6 O1_$3 REM Highest difference peak 0.487, deepest hole -0.665, 1-sigma level 0.099 Q1 1 0.2601 0.6097 0.6535 11.00000 0.05 0.49 Q2 1 0.0770 0.8231 0.6919 11.00000 0.05 0.48 Q3 1 0.2737 0.8205 0.6206 11.00000 0.05 0.48 Q4 1 0.2756 0.4200 0.6195 11.00000 0.05 0.46 Q5 1 0.2108 0.6166 0.6990 11.00000 0.05 0.41 Q6 1 -0.3443 0.2627 0.6766 11.00000 0.05 0.41 Q7 1 -0.1120 0.2381 0.7074 11.00000 0.05 0.40 Q8 1 -0.1325 1.0552 0.5787 11.00000 0.05 0.40 Q9 1 -0.0250 0.6542 0.6534 11.00000 0.05 0.39 Q10 1 0.3178 0.6356 0.5767 11.00000 0.05 0.39 Q11 1 0.3395 0.7091 0.5985 11.00000 0.05 0.39 Q12 1 -0.2128 0.4567 0.6663 11.00000 0.05 0.39 Q13 1 -0.4242 0.2991 0.7065 11.00000 0.05 0.39 Q14 1 0.0683 0.6368 0.6189 11.00000 0.05 0.36 Q15 1 -0.3958 0.5740 0.6285 11.00000 0.05 0.36 Q16 1 0.1606 0.6157 0.6166 11.00000 0.05 0.36 Q17 1 0.3453 0.5628 0.6065 11.00000 0.05 0.35 Q18 1 -0.3115 0.5258 0.6387 11.00000 0.05 0.35 Q19 1 -0.0955 0.9806 0.6172 11.00000 0.05 0.34 Q20 1 -0.3639 0.3386 0.7150 11.00000 0.05 0.34 Q21 1 -0.3230 0.6772 0.6234 11.00000 0.05 0.33 Q22 1 -0.0415 0.3095 0.6860 11.00000 0.05 0.33 Q23 1 -0.1280 0.7010 0.6333 11.00000 0.05 0.32 Q24 1 -0.1207 0.5373 0.6536 11.00000 0.05 0.32 Q25 1 0.1190 0.7534 0.6103 11.00000 0.05 0.30 Q26 1 0.2536 0.9382 0.6102 11.00000 0.05 0.30 Q27 1 0.2049 1.1200 0.7018 11.00000 0.05 0.30 Q28 1 -0.3734 1.1001 0.5660 11.00000 0.05 0.30 Q29 1 -0.3394 0.3603 0.7109 11.00000 0.05 0.30 Q30 1 -0.2214 0.7806 0.6172 11.00000 0.05 0.29 Q31 1 0.0809 0.7576 0.5635 11.00000 0.05 0.29 Q32 1 -0.4978 0.5509 0.5744 11.00000 0.05 0.28 Q33 1 0.2420 0.6110 0.7269 11.00000 0.05 0.28 Q34 1 -0.0742 0.9134 0.5625 11.00000 0.05 0.28 Q35 1 0.2223 1.1311 0.7270 11.00000 0.05 0.28 Q36 1 -0.3847 0.8163 0.5668 11.00000 0.05 0.27 Q37 1 -0.0593 0.8423 0.5226 11.00000 0.05 0.27 Q38 1 0.2737 1.1198 0.6742 11.00000 0.05 0.27 Q39 1 -0.1262 0.5930 0.6748 11.00000 0.05 0.27 Q40 1 0.1993 0.5390 0.6395 11.00000 0.05 0.27 Q41 1 -0.0388 0.2953 0.7913 11.00000 0.05 0.26 Q42 1 0.3833 0.6069 0.6595 11.00000 0.05 0.26 Q43 1 0.0145 0.3560 0.7189 11.00000 0.05 0.26 Q44 1 -0.3274 0.8772 0.5466 11.00000 0.05 0.26 Q45 1 0.0582 0.6693 0.7190 11.00000 0.05 0.26 Q46 1 -0.3837 0.9277 0.5954 11.00000 0.05 0.26 Q47 1 -0.0941 0.3967 0.7144 11.00000 0.05 0.26 Q48 1 -0.3009 0.3796 0.6837 11.00000 0.05 0.26 Q49 1 -0.4003 0.9409 0.5647 11.00000 0.05 0.25 Q50 1 0.1607 0.7580 0.5634 11.00000 0.05 0.25 Q51 1 0.3035 0.6937 0.4776 11.00000 0.05 0.24 Q52 1 0.0589 0.7963 0.5477 11.00000 0.05 0.24 Q53 1 0.4008 0.6265 0.6906 11.00000 0.05 0.24 Q54 1 -0.0408 0.5318 0.5028 11.00000 0.05 0.24 Q55 1 0.2831 0.9566 0.6410 11.00000 0.05 0.24 Q56 1 -0.5377 0.8951 0.5360 11.00000 0.05 0.24 Q57 1 -0.4000 0.2439 0.7528 11.00000 0.05 0.24 Q58 1 0.3011 1.0150 0.6713 11.00000 0.05 0.23 Q59 1 -0.0274 1.0205 0.5891 11.00000 0.05 0.23 Q60 1 0.0214 0.6233 0.4848 11.00000 0.05 0.23 Q61 1 -0.2622 0.2058 0.6811 11.00000 0.05 0.23 Q62 1 -0.1487 0.8382 0.6098 11.00000 0.05 0.23 Q63 1 0.2199 0.2758 0.6123 11.00000 0.05 0.22 Q64 1 0.0806 1.0881 0.7030 11.00000 0.05 0.22 Q65 1 -0.5188 0.7755 0.5580 11.00000 0.05 0.22 Q66 1 -0.3764 0.3651 0.5608 11.00000 0.05 0.21 Q67 1 -0.4969 0.8077 0.6703 11.00000 0.05 0.21 Q68 1 -0.1236 0.3249 0.8042 11.00000 0.05 0.21 Q69 1 -0.2439 0.0147 0.7060 11.00000 0.05 0.21 Q70 1 0.0167 0.2870 0.6417 11.00000 0.05 0.21 Q71 1 0.2533 0.8182 0.5253 11.00000 0.05 0.21 Q72 1 -0.0823 1.2417 0.5325 11.00000 0.05 0.21 Q73 1 0.0525 0.1906 0.6774 11.00000 0.05 0.21 Q74 1 0.1846 1.2876 0.6944 11.00000 0.05 0.21 Q75 1 0.0840 0.4186 0.6960 11.00000 0.05 0.21 Q76 1 -0.2768 0.2764 0.6747 11.00000 0.05 0.21 Q77 1 -0.4962 0.7267 0.5731 11.00000 0.05 0.21 Q78 1 -0.0175 0.2908 0.6025 11.00000 0.05 0.21 Q79 1 -0.4760 0.6581 0.6933 11.00000 0.05 0.21 Q80 1 -0.4392 0.4051 0.7309 11.00000 0.05 0.20 Q81 1 0.3071 0.2803 0.6380 11.00000 0.05 0.20 Q82 1 -0.1569 1.0147 0.6738 11.00000 0.05 0.20 Q83 1 0.4047 0.9576 0.6809 11.00000 0.05 0.20 Q84 1 -0.4185 0.4768 0.5240 11.00000 0.05 0.20 Q85 1 0.4831 0.6909 0.6588 11.00000 0.05 0.20 Q86 1 0.2440 0.9483 0.5186 11.00000 0.05 0.20 Q87 1 0.2984 0.4747 0.5211 11.00000 0.05 0.20 Q88 1 -0.2418 0.8123 0.5113 11.00000 0.05 0.20 Q89 1 0.4385 0.7410 0.6089 11.00000 0.05 0.20 Q90 1 0.3412 1.1283 0.6594 11.00000 0.05 0.20 Q91 1 -0.2195 0.2340 0.7083 11.00000 0.05 0.20 Q92 1 -0.5523 0.4081 0.4997 11.00000 0.05 0.19 Q93 1 -0.0759 1.0079 0.5283 11.00000 0.05 0.19 Q94 1 -0.3183 0.3130 0.6163 11.00000 0.05 0.19 Q95 1 -0.1437 -0.0113 0.6883 11.00000 0.05 0.19 Q96 1 -0.1971 0.2557 0.7242 11.00000 0.05 0.19 Q97 1 0.2414 0.9860 0.7279 11.00000 0.05 0.19 Q98 1 0.0776 0.2863 0.7089 11.00000 0.05 0.19 Q99 1 0.0989 0.1441 0.7157 11.00000 0.05 0.19 Q100 1 -0.4339 0.7312 0.4991 11.00000 0.05 0.19 Q101 1 -0.1396 0.1583 0.6776 11.00000 0.05 0.19 Q102 1 0.2385 0.7639 0.7279 11.00000 0.05 0.19 Q103 1 0.2377 1.3597 0.7482 11.00000 0.05 0.19 Q104 1 0.0001 1.2480 0.6195 11.00000 0.05 0.19 Q105 1 -0.0660 0.1689 0.7630 11.00000 0.05 0.19 Q106 1 0.2363 0.5602 0.4992 11.00000 0.05 0.19 Q107 1 0.1012 1.2124 0.5201 11.00000 0.05 0.19 Q108 1 0.1176 0.9041 0.5968 11.00000 0.05 0.19 Q109 1 -0.3813 0.4952 0.5612 11.00000 0.05 0.19 Q110 1 0.1612 0.7344 0.6597 11.00000 0.05 0.19 Q111 1 0.2627 0.5477 0.5389 11.00000 0.05 0.19 Q112 1 -0.0790 0.7568 0.4976 11.00000 0.05 0.19 Q113 1 0.2068 0.7737 0.6827 11.00000 0.05 0.18 Q114 1 0.0738 0.6175 0.4792 11.00000 0.05 0.18 Q115 1 -0.1761 0.9939 0.6187 11.00000 0.05 0.18 Q116 1 0.1064 0.3122 0.7377 11.00000 0.05 0.18 Q117 1 -0.5420 0.3850 0.5850 11.00000 0.05 0.18 Q118 1 0.0436 0.3334 0.6600 11.00000 0.05 0.18 Q119 1 0.1371 1.2821 0.5637 11.00000 0.05 0.18 Q120 1 0.2367 0.8513 0.7209 11.00000 0.05 0.18 Q121 1 -0.2766 -0.0200 0.6682 11.00000 0.05 0.18 Q122 1 -0.4169 0.4192 0.7791 11.00000 0.05 0.18 Q123 1 -0.3420 -0.0246 0.7030 11.00000 0.05 0.18 Q124 1 -0.3179 1.0875 0.6178 11.00000 0.05 0.18 Q125 1 -0.0429 0.7692 0.5454 11.00000 0.05 0.18 Q126 1 -0.4551 1.0167 0.5944 11.00000 0.05 0.18 Q127 1 -0.4992 0.8840 0.5662 11.00000 0.05 0.18 Q128 1 -0.3226 0.8722 0.6489 11.00000 0.05 0.18 Q129 1 -0.0686 0.4320 0.7749 11.00000 0.05 0.18 Q130 1 -0.4278 1.1820 0.5019 11.00000 0.05 0.17 Q131 1 -0.4209 0.8813 0.6533 11.00000 0.05 0.17 Q132 1 -0.3821 0.1127 0.7719 11.00000 0.05 0.17 Q133 1 -0.4882 0.3945 0.6682 11.00000 0.05 0.17 Q134 1 -0.3229 0.8018 0.5996 11.00000 0.05 0.17 Q135 1 0.0392 1.0409 0.6597 11.00000 0.05 0.17 Q136 1 -0.0531 0.4439 0.8010 11.00000 0.05 0.17 Q137 1 -0.5054 1.0470 0.6214 11.00000 0.05 0.17 Q138 1 0.3369 0.5938 0.5168 11.00000 0.05 0.17 Q139 1 -0.1156 1.1747 0.4994 11.00000 0.05 0.17 Q140 1 -0.5452 0.6410 0.5270 11.00000 0.05 0.17 Q141 1 -0.5946 0.4302 0.5313 11.00000 0.05 0.17 Q142 1 0.3575 0.3967 0.6194 11.00000 0.05 0.17 Q143 1 0.3570 0.8413 0.7275 11.00000 0.05 0.17 Q144 1 -0.4054 0.7522 0.5255 11.00000 0.05 0.17 Q145 1 -0.4413 0.6903 0.6414 11.00000 0.05 0.16 Q146 1 -0.4082 0.5165 0.7517 11.00000 0.05 0.16 Q147 1 0.0248 1.0032 0.6492 11.00000 0.05 0.16 Q148 1 -0.5639 0.5176 0.7254 11.00000 0.05 0.16 Q149 1 0.3167 0.4610 0.5526 11.00000 0.05 0.16 Q150 1 0.0737 0.4935 0.4554 11.00000 0.05 0.16 ; _shelx_res_checksum 15875 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0.27764(2) 0.62427(4) 0.61712(2) 0.01913(11) Uani d 1 . . Cl Cl1 -0.09180(7) 0.98567(12) 0.58342(4) 0.0420(2) Uani d 1 . . Cl Cl2 -0.37150(7) 0.92147(13) 0.56485(4) 0.0442(2) Uani d 1 . . Cl Cl3 -0.34867(7) 0.25931(14) 0.69731(4) 0.0493(2) Uani d 1 . . Cl Cl4 -0.07035(7) 0.31868(14) 0.71717(4) 0.0443(2) Uani d 1 . . O O1 0.10094(16) 0.6243(3) 0.60367(9) 0.0232(4) Uani d 1 . . O O2 0.0908(2) 0.7070(5) 0.70164(10) 0.0573(8) Uani d 1 . . O O3 -0.49156(19) 0.4414(4) 0.56869(10) 0.0404(5) Uani d 1 . . O O4 -0.55433(17) 0.6298(3) 0.64610(9) 0.0256(4) Uani d 1 . . O O5 0.2948(2) 0.6265(4) 0.51195(10) 0.0379(5) Uani d 1 . . O O6 0.0506(6) 0.5848(12) 0.4800(3) 0.0692(19) Uani d 0.5 . . N N1 0.27784(19) 0.9216(3) 0.62098(10) 0.0217(4) Uani d 1 . . N N2 0.27117(19) 1.3279(3) 0.62254(10) 0.0222(4) Uani d 1 . . C C1 -0.0938(2) 0.6454(4) 0.64777(11) 0.0247(5) Uani d 1 . . C C2 -0.1622(2) 0.7822(4) 0.61483(12) 0.0259(5) Uani d 1 . . C C3 -0.2862(2) 0.7553(4) 0.60668(12) 0.0265(5) Uani d 1 . . C C4 -0.3430(2) 0.5911(4) 0.63065(12) 0.0231(5) Uani d 1 . . C C5 -0.2765(2) 0.4576(4) 0.66547(12) 0.0259(5) Uani d 1 . . C C6 -0.1519(2) 0.4851(4) 0.67378(11) 0.0252(5) Uani d 1 . . C C7 0.0433(2) 0.6632(4) 0.65330(12) 0.0258(5) Uani d 1 . . C C8 -0.4746(2) 0.5481(4) 0.61336(12) 0.0239(5) Uani d 1 . . C C9 0.3304(3) 1.0246(4) 0.66616(13) 0.0296(6) Uani d 1 . . H H9 0.370398 0.957881 0.697589 0.036 Uiso calc 1 . . C C10 0.3264(3) 1.2270(4) 0.66709(12) 0.0278(6) Uani d 1 . . H H10 0.362814 1.294764 0.699390 0.033 Uiso calc 1 . . C C11 0.2177(3) 1.2256(4) 0.57790(13) 0.0298(6) Uani d 1 . . H H11 0.177402 1.292424 0.546606 0.036 Uiso calc 1 . . C C12 0.2209(3) 1.0233(4) 0.57707(13) 0.0289(6) Uani d 1 . . H H12 0.182535 0.955829 0.545269 0.035 Uiso calc 1 . . H H1 0.239(3) 0.641(6) 0.4894(16) 0.044(11) Uiso d 1 . . H H2 0.361(3) 0.605(8) 0.495(2) 0.082(18) Uiso d 1 . . H H3 0.035(8) 0.592(14) 0.5168(12) 0.06(3) Uiso d 0.5 . . H H4 -0.003(7) 0.515(16) 0.465(4) 0.09(4) Uiso d 0.5 . . 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 0.01352(17) 0.01482(18) 0.02901(18) -0.00014(10) -0.00327(11) 0.00023(10) Cl1 0.0272(4) 0.0395(4) 0.0592(5) -0.0092(3) -0.0032(3) 0.0149(3) Cl2 0.0246(4) 0.0445(5) 0.0635(5) 0.0030(3) -0.0061(3) 0.0237(4) Cl3 0.0308(4) 0.0530(5) 0.0641(5) -0.0112(3) -0.0074(4) 0.0311(4) Cl4 0.0297(4) 0.0493(5) 0.0539(5) 0.0032(3) -0.0152(3) 0.0175(4) O1 0.0121(8) 0.0272(10) 0.0302(9) 0.0003(6) -0.0014(7) -0.0035(7) O2 0.0293(12) 0.115(2) 0.0270(10) -0.0183(14) -0.0058(9) -0.0104(13) O3 0.0232(10) 0.0596(15) 0.0383(11) -0.0023(10) -0.0007(8) -0.0149(11) O4 0.0152(8) 0.0243(10) 0.0371(10) 0.0004(7) -0.0032(7) -0.0024(7) O5 0.0334(12) 0.0501(14) 0.0302(11) 0.0059(10) 0.0029(9) 0.0006(9) O6 0.052(3) 0.119(6) 0.036(3) -0.019(4) -0.012(2) -0.021(3) N1 0.0211(11) 0.0159(10) 0.0282(11) -0.0002(8) -0.0051(8) 0.0002(8) N2 0.0203(10) 0.0165(10) 0.0299(11) -0.0012(8) -0.0042(8) 0.0014(8) C1 0.0153(11) 0.0380(15) 0.0209(11) -0.0011(10) -0.0011(9) -0.0031(10) C2 0.0171(12) 0.0313(14) 0.0293(12) -0.0034(10) 0.0022(9) 0.0011(10) C3 0.0195(12) 0.0288(14) 0.0312(13) 0.0022(10) -0.0034(10) 0.0021(10) C4 0.0117(11) 0.0312(14) 0.0264(12) 0.0004(9) 0.0008(9) -0.0009(10) C5 0.0170(12) 0.0333(14) 0.0274(12) -0.0018(10) 0.0010(9) 0.0037(11) C6 0.0148(11) 0.0358(15) 0.0249(12) 0.0018(10) -0.0015(9) 0.0018(10) C7 0.0143(11) 0.0370(15) 0.0261(12) -0.0030(10) -0.0017(9) 0.0007(11) C8 0.0154(11) 0.0272(13) 0.0290(12) -0.0005(10) -0.0032(9) 0.0032(10) C9 0.0359(15) 0.0220(13) 0.0308(13) -0.0010(11) -0.0131(11) 0.0036(10) C10 0.0334(14) 0.0216(13) 0.0284(12) -0.0032(11) -0.0099(11) 0.0005(10) C11 0.0350(15) 0.0206(13) 0.0335(13) -0.0004(11) -0.0173(11) 0.0023(10) C12 0.0317(14) 0.0201(13) 0.0348(14) -0.0006(11) -0.0143(11) 0.0010(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O4 Cu1 O1 1_655 . 169.61(8) ? O4 Cu1 N2 1_655 1_545 91.93(8) ? O1 Cu1 N2 . 1_545 88.49(8) ? O4 Cu1 N1 1_655 . 88.08(8) ? O1 Cu1 N1 . . 90.41(8) ? N2 Cu1 N1 1_545 . 173.91(9) ? O4 Cu1 O5 1_655 . 104.00(9) ? O1 Cu1 O5 . . 86.33(8) ? N2 Cu1 O5 1_545 . 93.91(9) ? N1 Cu1 O5 . . 91.99(9) ? C7 O1 Cu1 . . 111.38(16) ? C8 O4 Cu1 . 1_455 117.82(17) ? Cu1 O5 H1 . . 124(3) ? Cu1 O5 H2 . . 121(4) ? H1 O5 H2 . . 115(5) ? H3 O6 H4 . . 105(5) ? C12 N1 C9 . . 117.3(2) ? C12 N1 Cu1 . . 119.10(18) ? C9 N1 Cu1 . . 123.59(18) ? C11 N2 C10 . . 117.6(2) ? C11 N2 Cu1 . 1_565 119.57(18) ? C10 N2 Cu1 . 1_565 122.65(18) ? C6 C1 C2 . . 119.2(2) ? C6 C1 C7 . . 119.3(2) ? C2 C1 C7 . . 121.5(2) ? C3 C2 C1 . . 120.4(2) ? C3 C2 Cl1 . . 119.8(2) ? C1 C2 Cl1 . . 119.8(2) ? C4 C3 C2 . . 120.2(2) ? C4 C3 Cl2 . . 118.9(2) ? C2 C3 Cl2 . . 120.9(2) ? C3 C4 C5 . . 119.8(2) ? C3 C4 C8 . . 119.4(2) ? C5 C4 C8 . . 120.5(2) ? C4 C5 C6 . . 119.9(2) ? C4 C5 Cl3 . . 119.49(19) ? C6 C5 Cl3 . . 120.6(2) ? C1 C6 C5 . . 120.4(2) ? C1 C6 Cl4 . . 120.08(19) ? C5 C6 Cl4 . . 119.5(2) ? O2 C7 O1 . . 124.9(2) ? O2 C7 C1 . . 120.9(2) ? O1 C7 C1 . . 114.2(2) ? O3 C8 O4 . . 127.3(2) ? O3 C8 C4 . . 116.8(2) ? O4 C8 C4 . . 115.9(2) ? N1 C9 C10 . . 121.3(2) ? N1 C9 H9 . . 119.4 ? C10 C9 H9 . . 119.4 ? N2 C10 C9 . . 121.2(2) ? N2 C10 H10 . . 119.4 ? C9 C10 H10 . . 119.4 ? N2 C11 C12 . . 121.4(2) ? N2 C11 H11 . . 119.3 ? C12 C11 H11 . . 119.3 ? N1 C12 C11 . . 121.3(2) ? N1 C12 H12 . . 119.4 ? C11 C12 H12 . . 119.4 ? 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 O4 1_655 1.9475(19) ? Cu1 O1 . 1.9603(18) ? Cu1 N2 1_545 2.015(2) ? Cu1 N1 . 2.019(2) ? Cu1 O5 . 2.301(2) ? Cl1 C2 . 1.725(3) ? Cl2 C3 . 1.724(3) ? Cl3 C5 . 1.710(3) ? Cl4 C6 . 1.722(3) ? O1 C7 . 1.283(3) ? O2 C7 . 1.211(3) ? O3 C8 . 1.227(3) ? O4 C8 . 1.260(3) ? O5 H1 . 0.791(19) ? O5 H2 . 0.82(2) ? O6 H3 . 0.82(2) ? O6 H4 . 0.82(2) ? N1 C12 . 1.334(3) ? N1 C9 . 1.336(3) ? N2 C11 . 1.330(3) ? N2 C10 . 1.332(3) ? C1 C6 . 1.383(4) ? C1 C2 . 1.392(4) ? C1 C7 . 1.514(3) ? C2 C3 . 1.384(4) ? C3 C4 . 1.381(4) ? C4 C5 . 1.387(4) ? C4 C8 . 1.520(3) ? C5 C6 . 1.392(3) ? C9 C10 . 1.374(4) ? C9 H9 . 0.9300 ? C10 H10 . 0.9300 ? C11 C12 . 1.373(4) ? C11 H11 . 0.9300 ? C12 H12 . 0.9300 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag O5 H1 O6 . 0.791(19) 2.11(3) 2.781(7) 143(4) yes O5 H2 O3 3_566 0.82(2) 2.03(3) 2.827(3) 163(5) yes O6 H3 O1 . 0.82(2) 2.04(5) 2.763(6) 147(8) yes O6 H4 O1 3_566 0.82(2) 2.07(4) 2.843(6) 156(10) yes 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 C6 C1 C2 C3 . . . . -1.9(4) ? C7 C1 C2 C3 . . . . 175.3(2) ? C6 C1 C2 Cl1 . . . . 178.7(2) ? C7 C1 C2 Cl1 . . . . -4.1(4) ? C1 C2 C3 C4 . . . . -0.7(4) ? Cl1 C2 C3 C4 . . . . 178.8(2) ? C1 C2 C3 Cl2 . . . . -178.9(2) ? Cl1 C2 C3 Cl2 . . . . 0.6(3) ? C2 C3 C4 C5 . . . . 3.1(4) ? Cl2 C3 C4 C5 . . . . -178.7(2) ? C2 C3 C4 C8 . . . . -170.9(2) ? Cl2 C3 C4 C8 . . . . 7.3(4) ? C3 C4 C5 C6 . . . . -2.9(4) ? C8 C4 C5 C6 . . . . 171.0(2) ? C3 C4 C5 Cl3 . . . . 177.6(2) ? C8 C4 C5 Cl3 . . . . -8.4(4) ? C2 C1 C6 C5 . . . . 2.0(4) ? C7 C1 C6 C5 . . . . -175.2(2) ? C2 C1 C6 Cl4 . . . . -177.6(2) ? C7 C1 C6 Cl4 . . . . 5.2(3) ? C4 C5 C6 C1 . . . . 0.3(4) ? Cl3 C5 C6 C1 . . . . 179.8(2) ? C4 C5 C6 Cl4 . . . . 179.9(2) ? Cl3 C5 C6 Cl4 . . . . -0.6(3) ? Cu1 O1 C7 O2 . . . . 4.4(4) ? Cu1 O1 C7 C1 . . . . -174.14(18) ? C6 C1 C7 O2 . . . . -73.1(4) ? C2 C1 C7 O2 . . . . 109.7(4) ? C6 C1 C7 O1 . . . . 105.5(3) ? C2 C1 C7 O1 . . . . -71.6(4) ? Cu1 O4 C8 O3 1_455 . . . -10.5(4) ? Cu1 O4 C8 C4 1_455 . . . 168.05(17) ? C3 C4 C8 O3 . . . . 91.6(3) ? C5 C4 C8 O3 . . . . -82.4(3) ? C3 C4 C8 O4 . . . . -87.1(3) ? C5 C4 C8 O4 . . . . 98.9(3) ? C12 N1 C9 C10 . . . . -0.4(4) ? Cu1 N1 C9 C10 . . . . -179.0(2) ? C11 N2 C10 C9 . . . . 1.5(4) ? Cu1 N2 C10 C9 1_565 . . . -173.5(2) ? N1 C9 C10 N2 . . . . -0.8(5) ? C10 N2 C11 C12 . . . . -1.1(4) ? Cu1 N2 C11 C12 1_565 . . . 174.1(2) ? C9 N1 C12 C11 . . . . 0.8(4) ? Cu1 N1 C12 C11 . . . . 179.5(2) ? N2 C11 C12 N1 . . . . -0.1(5) ?