#------------------------------------------------------------------------------ #$Date: 2019-07-30 07:29:31 +0300 (Tue, 30 Jul 2019) $ #$Revision: 217305 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021734.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_2021734 loop_ _publ_author_name 'Asano, Akiko' 'Doi, Mitsinobu' _publ_section_title ; A bis-copper(II)--[D-\bVal^3,7^]ascidiacyclamide complex enveloping two square pyramids and sharing an apex atom from a carbonate anion ; _journal_coeditor_code CU3139 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1182 _journal_page_last 1187 _journal_paper_doi 10.1107/S2053229619007952 _journal_volume 75 _journal_year 2019 _chemical_absolute_configuration rm _chemical_compound_source synthesis _chemical_formula_iupac '[Cu2 (C O3) (C38 H54 N8 O6 S2) (H2 O1)], H2 O' _chemical_formula_moiety 'C39 H56 Cu2 N8 O10 S2, H2 O' _chemical_formula_sum 'C39 H58 Cu2 N8 O11 S2' _chemical_formula_weight 1006.13 _chemical_name_systematic ; [[D-\bVal^3,7^]Ascidiacyclamide(2-)]aqua-\m-carbonato-dicopper(II) monohydrate ; _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2016/4 _cell_angle_alpha 90 _cell_angle_beta 113.077(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.6321(17) _cell_length_b 13.9512(19) _cell_length_c 14.792(2) _cell_measurement_reflns_used 6711 _cell_measurement_temperature 240(2) _cell_measurement_theta_max 26.59 _cell_measurement_theta_min 2.28 _cell_volume 2398.2(6) _computing_cell_refinement ; SMART (Bruker, 1998) ; _computing_data_collection ; SMART (Bruker, 1998) ; _computing_data_reduction ; SAINT-Plus (Bruker, 1998) ; _computing_molecular_graphics ; Mercury (Macrae et al., 2008) ; _computing_publication_material ; SHELXL2016 (Sheldrick, 2015) and PLATON (Spek, 2009) ; _computing_structure_refinement ; SHELXL2016 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS97 (Sheldrick, 2008) ; _diffrn_ambient_temperature 240(2) _diffrn_detector_area_resol_mean 8.366 _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.979 _diffrn_measurement_device_type 'Bruker SMART APEX' _diffrn_measurement_method \w-scan _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0749 _diffrn_reflns_av_unetI/netI 0.1291 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 13331 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.682 _diffrn_reflns_theta_min 1.496 _diffrn_source 'M18XCE rotating anode' _exptl_absorpt_coefficient_mu 1.036 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_correction_T_min 0.6254 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Sheldrick, 1996) ; _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.393 _exptl_crystal_description needle _exptl_crystal_F_000 1052 _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _refine_diff_density_max 2.006 _refine_diff_density_min -1.985 _refine_ls_abs_structure_details ; Refined as a 2-component inversion twin. ; _refine_ls_abs_structure_Flack 0.15(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 560 _refine_ls_number_reflns 8140 _refine_ls_number_restraints 37 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.1251 _refine_ls_R_factor_gt 0.1145 _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^)+(0.1787P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2753 _refine_ls_wR_factor_ref 0.2832 _reflns_number_gt 5984 _reflns_number_total 8140 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file cu3139sup1.cif _cod_data_source_block I _cod_original_cell_volume 2398.3(6) _cod_database_code 2021734 _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 0.625 _shelx_estimated_absorpt_t_max 0.860 _shelx_hkl_file ; -1 0 0 2.25 0.61 1 0 0 3.12 0.75 -1 0 0 3.16 0.53 2 0 0 919.89 72.40 3 0 0 652.81 52.42 4 0 0 502.97 41.56 -5 0 0 146.02 13.54 5 0 0 142.52 14.39 6 0 0 46.14 7.27 -6 0 0 51.04 5.43 7 0 0 21.59 5.32 -7 0 0 28.48 4.25 8 0 0 62.49 10.13 -8 0 0 76.80 7.62 9 0 0 14.70 5.59 -9 0 0 13.21 3.54 10 0 0 37.99 9.13 -10 0 0 34.17 5.77 11 0 0 47.26 11.29 12 0 0 113.15 18.41 13 0 0 9.05 7.91 14 0 0 3.49 8.61 15 0 0 2.01 9.25 0 1 0 0.26 0.28 -1 1 0 3114.84 211.61 1 1 0 3113.68 206.31 -1 1 0 3173.42 207.41 2 -1 0 345.45 28.19 -3 -1 0 954.32 65.85 -4 -1 0 153.42 13.34 -4 1 0 140.75 11.37 4 -1 0 177.70 15.39 5 -1 0 175.24 17.05 -5 -1 0 173.52 15.57 -6 1 0 8.61 2.06 6 -1 0 13.42 4.06 6 1 0 8.44 3.23 -6 1 0 8.93 4.07 -6 -1 0 14.20 3.34 7 1 0 75.58 10.58 7 -1 0 91.31 11.58 -8 1 0 14.43 2.94 8 1 0 11.37 4.73 8 -1 0 14.98 5.30 -8 -1 0 22.51 4.60 9 1 0 140.43 18.29 9 -1 0 172.30 19.10 -10 -1 0 4.36 3.53 10 1 0 6.97 5.56 10 -1 0 5.17 5.34 -11 -1 0 10.10 4.73 11 1 0 7.73 6.57 11 -1 0 6.22 5.74 12 -1 0 2.46 5.96 12 1 0 1.34 5.97 13 1 0 76.79 16.68 13 -1 0 78.54 15.85 14 -1 0 3.26 7.68 14 1 0 6.59 9.54 15 -1 0 2.71 9.82 1 2 0 45.50 4.23 -1 2 0 49.82 4.01 -2 -2 0 927.34 62.71 -2 2 0 928.82 64.71 5 2 0 27.49 4.49 -5 2 0 27.82 5.35 -5 2 0 24.28 3.27 6 -2 0 315.69 29.01 -7 2 0 53.07 9.45 7 -2 0 68.44 9.82 8 -2 0 13.04 5.19 -8 -2 0 28.14 6.23 8 2 0 11.39 4.64 9 2 0 43.44 9.03 9 -2 0 48.12 9.18 10 -2 0 108.59 15.52 11 -2 0 29.18 9.19 -11 -2 0 51.41 9.25 11 2 0 23.14 8.49 12 2 0 26.96 10.37 12 -2 0 32.59 10.51 13 2 0 33.95 12.40 13 -2 0 39.16 12.31 14 2 0 1.84 9.30 14 -2 0 2.21 7.44 15 -2 0 1.92 9.58 0 3 0 0.34 0.59 0 3 0 0.68 0.75 -1 -3 0 430.65 29.97 -1 -3 0 441.29 25.23 -1 3 0 441.20 29.84 -2 3 0 148.43 12.89 2 3 0 137.72 11.23 -3 3 0 618.26 45.07 -4 3 0 192.94 18.16 -4 3 0 239.50 16.77 5 3 0 10.89 2.97 -5 3 0 14.94 3.08 -5 3 0 14.27 4.07 5 -3 0 24.02 4.58 -6 3 0 5.46 2.09 6 3 0 5.73 2.65 -6 3 0 7.08 3.71 6 -3 0 7.73 3.49 -7 3 0 238.51 21.85 7 3 0 191.35 20.56 8 -3 0 20.06 5.89 -8 3 0 11.79 2.97 8 3 0 15.73 4.75 9 -3 0 252.50 24.90 9 3 0 202.00 23.51 10 -3 0 18.36 6.62 10 3 0 13.54 5.95 11 3 0 14.10 7.04 11 -3 0 16.97 7.18 -11 -3 0 45.63 10.74 12 3 0 3.09 6.59 -12 -3 0 7.34 8.58 12 -3 0 4.87 5.97 13 -3 0 34.16 11.52 13 3 0 34.18 12.32 14 3 0 -1.97 7.76 14 -3 0 0.41 7.95 15 -3 0 4.97 10.22 1 4 0 180.33 14.17 -1 4 0 189.54 13.96 -1 -4 0 196.39 13.82 -1 -4 0 193.99 11.49 -2 4 0 58.95 5.56 -2 4 0 63.16 7.45 2 -4 0 57.18 5.83 2 4 0 55.69 5.83 -3 -4 0 30.93 2.75 -3 4 0 41.81 4.66 3 4 0 31.80 4.51 -3 4 0 29.85 5.47 -4 4 0 324.89 24.17 -5 4 0 139.75 14.24 -6 4 0 395.84 27.38 -6 4 0 337.29 30.25 7 4 0 9.24 3.57 -7 4 0 11.87 3.32 7 -4 0 20.37 5.36 -7 4 0 13.49 5.32 -8 4 0 29.43 5.26 8 4 0 29.21 6.40 -8 4 0 38.81 8.72 8 -4 0 39.94 7.92 9 4 0 5.25 3.97 9 -4 0 12.10 5.68 10 4 0 78.07 13.07 10 -4 0 107.96 14.57 11 -4 0 18.27 7.16 11 4 0 17.10 7.12 12 4 0 32.74 10.28 12 -4 0 28.28 9.55 13 4 0 2.18 7.18 13 -4 0 1.50 6.97 14 -4 0 9.66 9.45 14 4 0 11.44 10.70 -1 -5 0 237.01 13.75 1 5 0 207.05 16.65 -1 5 0 227.76 16.53 -1 -5 0 221.25 16.43 -2 -5 0 205.68 15.68 2 5 0 221.17 17.02 -2 5 0 240.33 16.81 3 5 0 343.27 25.79 -3 5 0 356.07 28.14 -4 5 0 170.46 16.22 -5 5 0 133.71 14.01 -6 5 0 19.61 4.31 6 5 0 9.67 3.04 6 -5 0 19.40 4.64 -6 5 0 12.89 4.75 -7 5 0 123.57 15.51 -7 5 0 159.17 13.28 8 -5 0 76.19 10.27 -8 5 0 44.62 9.70 8 5 0 40.88 7.72 -9 5 0 217.23 24.65 10 -5 0 3.00 4.36 10 5 0 4.04 3.99 11 -5 0 11.46 6.27 11 5 0 8.46 6.03 12 5 0 2.40 6.24 12 -5 0 4.53 5.75 13 5 0 13.63 9.04 13 -5 0 14.66 8.80 14 5 0 4.38 9.36 14 -5 0 3.50 7.38 0 6 0 894.39 60.79 1 6 0 230.80 17.70 -1 6 0 232.47 17.42 -2 6 0 173.49 15.33 -2 -6 0 145.94 9.70 -2 6 0 163.02 12.73 2 6 0 160.79 13.09 -2 -6 0 140.82 11.56 -3 6 0 241.58 20.69 3 6 0 222.88 18.22 -4 -6 0 191.75 13.80 -4 6 0 197.16 18.27 -5 6 0 73.10 8.31 -6 6 0 59.66 9.39 -6 6 0 78.61 8.66 -7 6 0 17.53 5.97 7 -6 0 31.53 6.13 7 6 0 11.29 3.77 -7 6 0 20.60 5.20 -8 6 0 2.56 4.25 8 6 0 2.21 2.51 8 -6 0 4.61 3.75 9 6 0 11.82 4.97 9 -6 0 18.88 6.26 -9 6 0 19.20 7.55 10 6 0 32.90 8.61 10 -6 0 67.64 11.22 11 -6 0 5.54 5.91 11 6 0 3.90 4.96 12 -6 0 25.04 8.48 12 6 0 18.54 8.43 13 -6 0 7.17 7.58 13 6 0 7.41 8.30 14 -6 0 0.85 7.17 14 6 0 1.39 10.80 1 7 0 414.46 31.61 -1 7 0 485.00 34.44 -1 7 0 419.68 31.32 2 7 0 16.96 3.53 -2 7 0 15.42 4.36 -2 -7 0 13.37 2.34 -2 7 0 20.83 3.49 2 -7 0 16.34 3.07 -2 -7 0 14.18 1.99 -3 7 0 992.67 70.94 3 7 0 954.88 67.18 4 7 0 276.79 22.44 -4 7 0 315.06 22.35 -4 7 0 263.62 24.47 -4 -7 0 285.39 19.98 -5 7 0 33.73 7.00 -5 7 0 45.93 6.39 -6 7 0 3.91 3.52 6 -7 0 3.88 2.69 6 7 0 2.50 1.85 -6 7 0 3.43 3.12 7 -7 0 63.85 8.72 -7 7 0 43.94 8.88 -8 7 0 21.64 7.16 8 7 0 14.51 4.64 8 -7 0 31.16 6.57 -9 7 0 92.50 14.77 10 -7 0 11.62 6.30 -10 7 0 12.12 7.92 10 7 0 6.63 4.38 11 -7 0 9.38 6.47 11 7 0 3.89 5.39 12 -7 0 15.23 8.23 12 7 0 13.85 7.61 13 7 0 14.66 9.43 13 -7 0 24.24 9.83 14 -7 0 8.91 9.10 0 8 0 807.43 59.59 0 8 0 859.85 57.81 -1 8 0 234.05 18.33 -1 8 0 238.82 20.33 1 8 0 229.13 18.57 -2 8 0 107.00 11.87 2 -8 0 107.77 10.23 2 8 0 109.87 10.45 -2 8 0 108.74 10.12 3 -8 0 43.16 5.18 3 8 0 32.85 5.24 -3 8 0 36.88 6.72 -3 -8 0 29.44 3.53 -3 8 0 34.34 5.27 4 8 0 325.34 25.53 -4 8 0 350.91 25.19 -4 8 0 297.22 27.39 -4 -8 0 329.22 22.88 -5 8 0 39.76 6.12 5 -8 0 44.21 6.29 -5 8 0 29.85 6.88 -6 8 0 64.64 8.46 -6 8 0 50.12 9.00 -7 8 0 18.28 6.26 7 -8 0 22.83 5.43 7 8 0 9.27 3.30 8 -8 0 37.24 7.27 -8 8 0 18.32 6.85 8 8 0 14.74 4.57 9 -8 0 54.45 9.56 -9 8 0 38.80 10.18 -10 8 0 33.68 10.26 10 8 0 23.42 7.09 10 -8 0 43.56 9.25 11 -8 0 23.76 8.29 -11 8 0 23.37 11.17 11 8 0 11.74 6.28 12 -8 0 28.68 9.17 12 8 0 17.50 8.72 13 -8 0 8.50 8.20 13 8 0 1.21 8.38 0 9 0 1.13 1.76 0 9 0 1.57 2.05 -1 9 0 135.65 13.93 -1 9 0 151.86 12.99 1 9 0 147.26 13.08 2 9 0 64.59 7.78 -2 9 0 66.06 7.68 -2 9 0 60.41 8.91 -2 -9 0 81.55 7.26 -2 -9 0 79.39 5.92 -3 9 0 224.09 17.24 -3 9 0 195.37 19.13 3 9 0 192.63 17.13 -3 -9 0 198.84 15.25 -4 9 0 2.33 2.89 -4 9 0 2.35 2.61 4 -9 0 4.47 2.42 4 9 0 2.36 2.20 -4 -9 0 2.77 1.25 4 9 0 0.63 1.22 5 9 0 0.88 1.48 -5 9 0 4.82 3.83 5 -9 0 4.33 2.96 -5 9 0 1.66 3.01 6 -9 0 6.73 3.29 -6 9 0 4.76 3.99 6 9 0 2.94 2.04 7 -9 0 65.50 8.94 -7 9 0 49.64 9.69 -8 9 0 34.79 8.64 -9 9 0 43.74 10.51 9 9 0 28.53 6.94 9 -9 0 53.44 9.64 10 9 0 27.84 7.65 -10 9 0 36.57 10.75 10 -9 0 54.60 10.41 11 9 0 4.10 5.32 -11 9 0 0.30 7.67 11 -9 0 5.54 6.37 12 9 0 3.65 6.02 13 9 0 4.21 8.28 1 10 0 7.54 3.17 -1 -10 0 14.56 3.05 -1 10 0 12.07 3.51 1 10 0 5.60 2.56 -1 -10 0 16.41 3.99 -1 10 0 9.68 3.82 2 -10 0 35.26 4.91 2 10 0 24.01 4.94 -2 -10 0 41.66 5.07 -2 10 0 22.47 5.68 -2 10 0 28.51 5.21 -2 -10 0 37.09 4.00 -3 -10 0 97.43 8.17 -3 10 0 97.38 9.97 -3 10 0 76.00 10.77 3 10 0 84.64 9.65 -4 10 0 141.00 16.44 4 10 0 167.12 15.30 -4 10 0 177.19 15.10 -5 10 0 22.18 6.28 -5 10 0 26.50 5.84 5 -10 0 24.52 5.15 -6 10 0 70.93 10.86 7 -10 0 1.34 3.20 7 10 0 0.76 1.89 -7 10 0 0.11 3.12 8 10 0 1.26 2.37 8 -10 0 0.84 3.91 -8 10 0 0.67 4.16 9 -10 0 17.89 6.69 -9 10 0 13.90 7.23 9 10 0 9.96 4.57 10 10 0 15.46 5.95 -10 10 0 28.93 9.99 11 10 0 3.68 5.58 -11 10 0 8.68 8.73 12 10 0 2.62 6.11 -12 10 0 5.31 10.81 0 -11 0 5.81 3.08 0 11 0 2.53 3.41 0 -11 0 6.12 4.10 0 11 0 2.97 2.55 1 11 0 3.92 2.68 -1 11 0 3.77 2.74 1 11 0 2.50 2.43 -1 -11 0 3.30 3.07 -1 -11 0 3.60 2.59 -1 11 0 3.50 3.07 -2 -11 0 41.59 5.58 -2 -11 0 40.98 4.56 -2 11 0 29.58 5.73 2 -11 0 35.60 5.39 -2 11 0 25.83 6.17 2 11 0 30.94 5.78 -3 11 0 130.80 15.31 3 11 0 151.69 14.43 -3 11 0 161.82 14.29 -4 11 0 43.86 8.56 4 11 0 51.74 7.59 -4 11 0 57.16 8.06 4 -11 0 61.17 7.90 5 -11 0 11.39 4.33 -5 11 0 3.49 3.74 5 11 0 1.66 1.85 6 11 0 5.74 2.70 -6 11 0 9.36 5.09 7 11 0 16.76 4.55 -7 11 0 34.40 8.55 8 11 0 5.07 3.30 -8 11 0 6.44 5.81 -9 11 0 21.00 8.10 9 11 0 10.08 4.70 -10 11 0 12.09 7.95 10 11 0 9.60 5.43 -11 11 0 0.78 7.86 11 11 0 1.23 5.16 -12 11 0 1.15 9.16 12 11 0 -0.61 6.98 0 12 0 61.03 9.33 0 -12 0 101.12 12.98 0 -12 0 105.75 10.28 -1 -12 0 108.59 12.14 -1 -12 0 102.10 9.78 -1 12 0 77.73 10.38 -2 12 0 56.45 8.13 2 12 0 54.39 8.03 -2 -12 0 77.03 8.36 -2 12 0 43.32 8.31 -2 -12 0 77.34 6.85 -3 12 0 7.95 3.69 3 12 0 7.74 3.59 3 12 0 3.45 2.33 -3 12 0 4.86 4.04 -4 12 0 89.88 10.54 -4 12 0 71.70 11.12 4 12 0 85.62 10.31 5 12 0 11.46 3.42 -5 12 0 21.06 6.35 -6 12 0 75.52 11.69 7 12 0 3.51 2.92 -7 12 0 7.96 5.79 8 12 0 1.35 2.84 -8 12 0 0.55 4.94 -9 12 0 3.33 6.31 9 12 0 0.83 3.39 10 12 0 9.54 5.69 -10 12 0 11.46 8.67 -11 12 0 0.33 8.38 11 12 0 1.04 5.11 0 -13 0 4.74 5.27 0 13 0 3.18 3.20 0 -13 0 4.97 4.22 -1 -13 0 84.98 12.45 1 -13 0 123.44 17.46 1 -13 0 134.27 14.12 -1 -13 0 88.67 10.18 -2 13 0 5.60 3.86 2 13 0 5.94 3.73 -3 13 0 14.81 5.31 -3 13 0 18.19 5.48 -4 13 0 10.64 5.23 4 13 0 10.07 4.40 4 13 0 4.69 2.87 -5 13 0 13.91 5.80 5 13 0 7.61 3.25 6 13 0 1.80 2.43 -6 13 0 2.62 4.78 -7 13 0 43.73 9.82 7 13 0 22.16 5.50 -8 13 0 7.32 6.81 8 13 0 3.72 3.59 -9 13 0 24.32 9.28 9 13 0 9.36 5.18 -10 13 0 1.89 6.83 10 13 0 0.70 5.04 11 13 0 1.66 7.00 0 -14 0 106.29 17.14 0 -14 0 98.13 13.14 -1 14 0 35.67 7.22 1 14 0 31.55 6.93 2 14 0 44.63 8.13 -2 14 0 52.32 8.68 3 14 0 -0.03 3.22 -3 14 0 2.52 4.10 -4 14 0 4.68 4.88 -5 14 0 11.78 6.31 -6 14 0 34.80 9.20 -7 14 0 9.85 7.02 -8 14 0 5.07 7.25 -9 14 0 3.65 7.08 0 -15 0 4.01 6.75 0 15 0 2.23 4.04 0 -15 0 2.98 8.07 -1 15 0 14.84 5.82 1 15 0 17.57 6.01 2 15 0 24.15 6.67 -2 15 0 26.11 7.39 3 15 0 27.03 7.17 -4 15 0 16.74 6.54 -5 15 0 1.43 5.03 -6 15 0 5.83 5.96 -7 15 0 3.84 6.42 -8 15 0 2.06 7.16 0 16 0 58.67 10.26 -1 16 0 29.87 7.97 1 16 0 37.26 8.56 2 16 0 3.10 4.79 3 16 0 2.25 4.84 -6 16 0 5.21 7.31 -7 16 0 3.74 8.13 0 17 0 3.55 6.01 1 17 0 9.53 6.74 2 17 0 16.48 7.41 0 18 0 12.20 8.55 1 18 0 18.23 8.67 15 0 -1 2.40 8.35 14 0 -1 1.10 7.09 13 0 -1 44.83 12.05 12 0 -1 20.14 8.64 11 0 -1 41.15 9.69 -11 0 1 37.64 6.00 -10 0 1 104.52 10.40 10 0 -1 102.84 14.60 -9 0 1 15.37 3.60 9 0 -1 10.56 4.71 8 0 -1 3.36 3.00 -8 0 1 4.94 2.35 6 0 -1 19.69 4.35 -6 0 1 25.67 3.62 4 0 -1 11.51 2.72 -4 0 1 18.08 2.47 0 0 -1 149.38 9.99 0 0 1 135.64 11.43 -1 0 -1 1481.54 100.58 2 0 1 102.49 9.87 3 0 1 156.64 14.73 -4 0 -1 40.88 6.44 -4 0 -1 55.82 4.89 4 0 1 38.64 6.26 5 0 1 766.89 63.54 6 0 1 71.63 10.34 -6 0 -1 78.43 7.36 -7 0 -1 21.79 3.74 7 0 1 16.55 5.50 8 0 1 9.35 4.67 -8 0 -1 14.94 3.44 -9 0 -1 91.31 9.26 9 0 1 89.33 13.93 10 0 1 53.69 11.45 11 0 1 55.52 12.71 12 0 1 8.37 7.71 13 0 1 15.85 9.73 14 0 1 5.07 8.75 15 -1 -1 1.80 7.80 15 1 -1 2.95 9.26 14 -1 -1 17.93 10.20 14 1 -1 12.11 9.14 13 -1 -1 0.57 5.94 13 1 -1 0.77 7.06 12 1 -1 1.96 5.32 -12 -1 1 -0.08 4.19 12 -1 -1 0.67 5.49 -11 -1 1 58.36 8.35 11 -1 -1 44.04 10.34 11 1 -1 39.19 9.96 10 1 -1 82.03 13.40 10 -1 -1 96.82 14.17 -10 -1 1 123.06 11.91 -9 1 1 26.63 4.36 9 -1 -1 34.32 7.56 9 1 -1 33.66 7.42 -9 -1 1 50.02 6.78 8 -1 -1 246.24 24.32 7 -1 -1 123.01 13.75 6 1 -1 101.42 11.33 -6 1 1 109.47 8.80 6 -1 -1 105.91 11.66 -5 1 1 40.61 4.35 5 -1 -1 48.41 6.28 4 -1 -1 574.62 46.73 3 -1 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23.81 5.84 -9 7 4 36.85 7.31 9 7 -4 18.97 5.00 -8 7 4 5.24 4.30 8 7 -4 1.27 1.99 7 -7 -4 73.91 9.23 -7 7 4 82.42 11.04 -6 7 4 81.61 11.08 5 -7 -4 7.49 2.93 5 -7 -4 8.30 2.54 -5 7 4 8.21 4.38 5 -7 -4 10.00 3.91 -4 7 4 136.58 14.32 -3 7 4 205.89 18.45 2 -7 -4 4.62 2.16 2 -7 -4 6.16 1.44 2 7 -4 6.20 2.14 2 -7 -4 6.09 1.91 2 7 -4 3.25 1.76 -2 7 4 8.04 3.24 -1 7 4 225.78 18.90 0 7 4 74.72 8.23 0 -7 -4 80.35 6.82 0 7 -4 75.55 9.92 0 7 -4 61.96 7.58 1 -7 4 10.46 2.43 -1 -7 -4 12.33 2.04 1 7 4 11.97 3.27 -1 7 -4 9.98 3.27 -2 7 -4 44.66 6.57 -2 -7 -4 51.10 4.45 2 -7 4 46.78 5.58 2 7 4 38.22 5.88 3 7 4 136.81 12.93 -3 -7 -4 141.29 10.48 3 -7 4 142.19 13.08 -3 7 -4 116.48 13.12 4 7 4 20.89 4.24 4 -7 4 35.14 5.33 -4 -7 -4 32.20 3.74 4 7 4 28.33 5.48 -4 7 -4 29.53 6.16 5 7 4 11.24 4.02 -5 -7 -4 13.99 3.27 -5 7 -4 7.77 4.42 5 -7 4 13.23 3.89 5 7 4 10.80 3.41 -6 7 -4 43.42 9.13 6 -7 4 63.82 8.58 6 7 4 50.08 8.03 -7 7 -4 38.00 9.28 7 7 4 32.84 7.42 7 -7 4 49.65 8.09 8 7 4 16.09 6.20 8 -7 4 19.06 5.92 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22.39 7.53 6 -12 4 39.27 7.65 6 12 4 24.24 6.83 7 -12 4 20.95 6.21 -7 12 -4 10.66 6.66 -8 12 -4 2.57 6.69 8 -12 4 6.52 5.62 9 -12 4 2.15 5.89 -9 12 -4 2.50 7.30 10 -12 4 1.05 7.36 11 -13 -4 9.55 6.42 11 13 -4 3.22 4.92 11 -13 -4 9.09 8.17 10 -13 -4 4.55 6.52 10 -13 -4 1.86 5.02 10 13 -4 0.49 3.65 9 -13 -4 16.43 8.15 9 13 -4 5.73 4.04 9 -13 -4 15.50 6.28 8 -13 -4 24.05 6.78 8 -13 -4 22.55 9.00 7 -13 -4 89.63 14.78 7 -13 -4 77.05 11.02 -7 13 4 65.88 12.76 -6 13 4 40.25 10.05 6 -13 -4 59.22 9.93 6 -13 -4 62.47 12.96 5 -13 -4 30.23 9.76 5 -13 -4 28.08 7.70 -5 13 4 17.23 7.61 4 -13 -4 20.49 8.39 4 -13 -4 23.84 6.82 -4 13 4 10.98 6.23 3 -13 -4 3.13 4.16 -3 13 4 7.40 5.37 3 13 -4 4.06 2.76 3 -13 -4 5.10 5.42 2 -13 -4 20.98 6.69 -2 13 4 15.69 6.10 2 13 -4 7.10 3.58 1 13 -4 18.21 4.99 0 13 4 61.50 9.77 -1 -13 -4 12.34 3.63 1 -13 4 10.15 3.63 -1 13 -4 6.29 3.95 1 13 4 9.40 4.98 -2 -13 -4 2.93 2.50 -2 13 -4 0.47 3.27 2 -13 4 1.43 2.39 2 13 4 -0.77 2.96 3 13 4 28.79 7.21 3 -13 4 29.19 5.80 -3 13 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8.36 8 1 9 1.00 7.18 9 -1 9 2.92 8.19 9 1 9 2.78 10.04 10 -1 9 -0.11 8.25 10 1 9 1.33 11.57 -16 -2 9 20.72 10.87 -16 2 9 11.98 8.65 16 2 -9 12.72 9.06 -15 -2 9 1.17 6.99 -15 2 9 2.31 5.86 15 2 -9 0.40 5.83 -14 2 9 46.63 9.97 -14 -2 9 77.09 12.26 14 2 -9 52.75 11.82 -13 2 9 13.46 5.72 13 2 -9 14.97 7.10 -13 -2 9 21.58 6.57 -12 -2 9 11.14 5.08 12 2 -9 11.72 5.70 -12 2 9 11.24 5.01 -11 2 9 3.24 3.53 11 2 -9 3.76 4.05 -10 2 9 3.37 3.23 -10 -2 9 0.60 2.23 10 2 -9 3.39 3.17 10 -2 -9 0.51 3.48 10 -2 -9 2.77 2.65 9 -2 -9 9.59 4.31 -9 -2 9 11.52 3.69 9 -2 -9 16.99 3.36 9 2 -9 5.60 3.09 -9 2 9 6.75 3.61 -8 2 9 71.35 9.32 8 -2 -9 68.06 9.27 -8 -2 9 94.58 9.21 -7 -2 9 6.65 2.78 7 2 -9 8.83 1.78 7 -2 -9 8.31 2.00 7 2 -9 5.41 2.51 -7 2 9 7.69 3.41 7 -2 -9 5.93 2.69 -6 -2 9 8.37 2.78 6 -2 -9 7.28 2.68 6 2 -9 3.79 2.16 6 2 -9 7.18 1.78 6 -2 -9 11.57 2.07 -6 2 9 8.81 3.36 -5 2 9 62.65 7.82 5 -2 -9 65.38 8.39 -5 -2 9 79.55 7.59 5 2 -9 58.06 5.97 -4 2 9 133.13 12.53 4 2 -9 131.67 11.12 -4 -2 9 147.27 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3 9 16.28 6.21 13 3 -9 17.64 7.02 -13 -3 9 30.63 7.87 -12 -3 9 57.45 9.10 -12 3 9 43.25 8.33 12 3 -9 36.84 8.93 11 3 -9 69.30 11.90 -11 -3 9 124.62 12.29 -11 3 9 87.78 11.56 -10 3 9 70.96 10.40 10 -3 -9 97.71 10.01 -10 -3 9 96.38 10.69 -9 -3 9 68.52 7.86 -9 3 9 39.12 7.56 -8 -3 9 75.34 8.52 -8 3 9 70.49 9.40 8 -3 -9 82.79 8.03 -7 3 9 169.38 16.17 -6 3 9 73.00 9.37 6 -3 -9 99.97 7.93 6 3 -9 77.92 7.43 5 3 -9 132.59 11.25 -5 3 9 139.10 13.31 4 3 -9 16.97 3.98 -4 -3 9 25.72 4.09 4 3 -9 25.27 3.81 4 -3 -9 26.76 3.17 -4 3 9 30.74 5.22 -3 -3 9 59.48 6.33 -3 3 9 62.34 7.41 3 -3 -9 68.13 5.79 3 3 -9 61.61 6.75 2 3 -9 77.70 10.96 2 3 -9 61.23 7.31 1 -3 -9 60.59 5.57 1 3 -9 54.99 6.95 0 3 -9 95.51 10.14 -1 3 -9 82.93 9.75 2 3 9 5.85 2.37 -2 3 -9 5.38 3.51 -2 -3 -9 7.87 2.52 2 -3 9 11.14 3.21 2 3 9 20.96 6.80 -3 3 -9 7.57 3.99 3 -3 9 4.45 2.62 3 3 9 14.40 6.90 3 3 9 3.89 2.61 -3 -3 -9 4.14 2.31 4 -3 9 12.66 4.30 -4 -3 -9 8.63 3.54 -4 3 -9 11.20 5.12 4 3 9 21.65 8.02 -5 3 -9 102.32 14.83 5 -3 9 115.00 13.55 6 -3 9 3.35 3.76 -6 -3 -9 8.28 5.08 6 3 9 10.13 8.88 -6 3 -9 6.21 5.97 -7 3 -9 7.01 8.00 7 3 9 10.22 9.38 7 -3 9 7.70 5.07 -7 -3 -9 5.41 6.09 -8 3 -9 1.03 8.65 -8 -3 -9 1.39 7.97 8 3 9 6.12 10.05 8 -3 9 4.97 5.96 9 -3 9 7.81 6.87 9 3 9 19.12 12.51 10 3 9 -2.47 11.98 16 4 -9 12.15 8.79 -16 4 9 13.14 8.95 -16 -4 9 42.21 15.94 -15 4 9 7.78 6.90 -15 -4 9 25.76 11.24 15 4 -9 13.08 8.41 -14 4 9 16.03 6.65 14 4 -9 12.54 7.70 -14 -4 9 48.58 11.35 -13 -4 9 2.29 5.20 13 4 -9 0.51 4.70 -13 4 9 -0.92 3.60 12 4 -9 17.71 6.42 -12 -4 9 37.91 8.29 -12 4 9 25.63 6.85 11 4 -9 24.67 6.85 -11 -4 9 52.92 8.52 -11 4 9 26.89 6.94 11 -4 -9 54.67 7.99 10 4 -9 11.05 4.32 -10 4 9 14.10 5.01 -10 -4 9 20.36 5.57 10 -4 -9 19.11 4.85 -9 -4 9 52.57 7.51 9 -4 -9 49.09 6.74 -9 4 9 24.95 6.41 -8 4 9 95.01 11.53 -7 -4 9 28.01 4.91 -7 4 9 17.87 5.12 7 -4 -9 22.26 3.99 6 4 -9 22.62 4.03 6 -4 -9 32.03 4.25 -6 4 9 22.57 5.42 -6 -4 9 31.90 4.82 5 4 -9 78.62 7.66 -5 4 9 70.30 9.11 -4 4 9 212.98 18.39 4 4 -9 206.26 16.96 -3 4 9 13.75 3.72 3 4 -9 8.39 3.17 3 4 -9 12.71 3.23 3 -4 -9 12.75 2.22 -3 -4 9 10.31 2.53 2 4 -9 105.81 10.69 2 4 -9 94.46 12.58 -2 4 9 106.23 10.54 -2 -4 9 115.59 9.34 2 -4 -9 124.16 9.12 -1 -4 9 24.45 3.72 -1 4 9 22.67 4.14 1 4 -9 25.57 4.86 1 -4 -9 24.06 3.10 -1 -4 9 22.39 3.36 0 -4 9 3.31 1.53 0 4 9 1.38 1.66 0 4 -9 3.88 2.57 0 -4 -9 2.01 1.23 -1 4 -9 32.35 6.13 1 -4 9 29.87 4.59 -1 -4 -9 30.12 3.92 2 -4 9 122.37 12.27 -2 -4 -9 119.95 10.71 -2 4 -9 117.20 13.48 -3 -4 -9 3.22 2.22 3 4 9 10.62 6.02 3 4 9 2.66 2.39 3 -4 9 7.03 2.99 -3 4 -9 3.29 3.77 4 -4 9 99.01 11.03 -4 4 -9 76.43 11.87 5 4 9 9.67 7.51 -5 4 -9 1.12 4.54 5 -4 9 2.51 3.02 -5 -4 -9 2.79 3.28 6 -4 9 5.27 4.07 6 4 9 12.26 8.30 -6 -4 -9 8.24 5.03 -6 4 -9 6.15 6.35 7 -4 9 1.05 4.02 -7 4 -9 1.63 6.12 -7 -4 -9 1.33 5.18 7 4 9 3.06 8.30 -8 4 -9 32.40 12.80 8 -4 9 25.10 8.55 8 4 9 51.95 15.94 -8 -4 -9 30.57 11.97 -9 4 -9 4.38 11.24 9 -4 9 1.13 5.49 9 4 9 2.27 12.60 10 4 9 4.06 14.87 15 5 -9 12.16 8.51 -15 5 9 11.84 7.27 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2.83 -8 -2 10 12.26 3.86 -7 -2 10 45.18 6.32 7 -2 -10 50.58 4.97 7 2 -10 41.60 4.70 -7 2 10 40.79 6.84 6 2 -10 49.63 5.40 -6 -2 10 56.37 6.93 6 -2 -10 60.97 5.49 -6 2 10 52.95 7.37 -5 2 10 170.35 15.74 -5 -2 10 190.08 15.29 5 2 -10 175.87 14.04 4 -2 -10 23.88 2.88 4 2 -10 20.07 3.35 -4 2 10 24.64 3.71 4 2 -10 17.56 4.57 -4 -2 10 19.96 3.82 -4 2 10 19.28 4.21 3 2 -10 287.86 26.48 -3 2 10 241.12 20.41 3 -2 -10 283.28 19.39 -3 -2 10 254.13 19.86 3 2 -10 244.29 20.05 -2 2 10 1.32 1.66 2 -2 -10 1.81 1.15 2 2 -10 1.40 1.66 -2 -2 10 2.94 1.51 -2 2 10 2.50 2.11 -2 -2 10 2.12 1.59 1 -2 -10 16.07 2.68 -1 -2 10 11.26 2.37 1 2 -10 9.56 2.91 -1 -2 10 16.64 3.07 -1 2 10 10.41 2.75 0 -2 -10 11.29 2.60 0 -2 10 15.44 3.21 0 2 -10 14.50 3.68 0 2 10 10.86 2.60 1 -2 10 82.02 9.29 2 -2 10 45.25 6.82 -3 2 -10 20.18 5.57 3 -2 10 15.70 4.80 3 2 10 39.18 9.14 4 2 10 3.18 5.92 -4 2 -10 0.77 3.19 -4 -2 -10 0.19 2.05 4 -2 10 1.28 3.01 5 -2 10 46.94 9.05 -5 -2 -10 31.44 7.30 5 2 10 77.73 14.57 -5 2 -10 33.17 8.68 -6 2 -10 1.36 4.88 -6 -2 -10 1.27 4.15 6 -2 10 2.95 4.88 6 2 10 5.70 7.27 7 -2 10 42.63 10.47 7 2 10 52.67 13.99 -7 2 -10 34.39 11.28 -7 -2 -10 32.91 9.82 -8 -2 -10 -0.12 7.53 8 2 10 11.84 11.52 -8 2 -10 1.35 8.75 8 -2 10 8.15 7.66 9 -2 10 2.43 7.33 9 2 10 3.36 10.66 -9 2 -10 1.20 10.71 -9 -2 -10 3.14 11.47 16 3 -10 6.35 8.39 -16 -3 10 3.84 10.52 -16 3 10 2.15 7.31 -15 3 10 5.09 6.44 15 3 -10 5.27 7.31 -15 -3 10 11.97 8.93 -14 3 10 24.25 7.86 -14 -3 10 44.86 10.47 14 3 -10 23.39 9.25 -13 3 10 10.69 5.74 13 3 -10 9.54 6.17 -13 -3 10 21.40 7.16 12 3 -10 48.55 10.49 -12 3 10 60.48 9.71 -12 -3 10 86.51 11.08 -11 -3 10 53.73 8.12 -11 3 10 42.68 8.25 -10 3 10 15.54 5.24 10 -3 -10 17.81 4.08 10 3 -10 9.47 4.40 -10 -3 10 16.02 4.78 -9 -3 10 78.76 8.93 -9 3 10 55.56 8.96 -8 -3 10 3.92 2.73 8 -3 -10 4.66 2.11 -8 3 10 2.65 2.93 8 3 -10 0.88 2.08 -7 -3 10 24.56 4.66 -7 3 10 18.54 5.15 7 -3 -10 28.59 3.85 -6 3 10 121.22 12.72 6 3 -10 122.39 10.47 -5 3 10 21.44 4.95 5 3 -10 22.76 3.85 -5 -3 10 29.09 4.53 5 -3 -10 31.35 3.53 5 3 -10 15.44 4.10 4 3 -10 2.10 2.28 -4 3 10 4.79 2.72 -4 -3 10 5.59 2.43 4 -3 -10 5.49 1.54 4 3 -10 3.97 1.98 -3 -3 10 10.97 2.75 -3 3 10 11.20 3.27 3 3 -10 9.10 2.73 3 3 -10 10.18 4.05 3 -3 -10 10.42 2.04 -2 -3 10 206.42 16.31 2 3 -10 169.46 15.23 -2 3 10 165.00 14.82 -2 -3 10 175.21 13.93 1 -3 -10 24.40 3.24 -1 -3 10 20.38 3.50 -1 3 10 20.19 3.73 1 3 -10 21.14 4.37 1 -3 10 21.06 3.91 -1 3 -10 20.16 4.92 -2 -3 -10 48.36 6.37 2 -3 10 61.78 7.62 -3 -3 -10 9.41 3.42 3 3 10 29.13 8.60 3 -3 10 13.12 3.90 -3 3 -10 12.26 5.05 4 -3 10 148.37 16.08 5 -3 10 1.67 3.24 5 3 10 0.96 6.46 -5 -3 -10 2.90 3.19 -5 3 -10 4.37 4.87 6 3 10 20.61 10.76 -6 -3 -10 9.56 5.45 -6 3 -10 10.64 6.91 6 -3 10 14.04 5.54 7 -3 10 4.31 5.55 -7 3 -10 2.09 7.10 7 3 10 7.22 10.00 -7 -3 -10 3.08 5.86 8 3 10 21.96 13.49 -8 -3 -10 8.43 8.48 8 -3 10 9.44 6.75 -8 3 -10 10.12 9.35 9 -3 10 6.88 7.41 9 3 10 9.91 14.41 -9 3 -10 6.43 11.12 16 4 -10 2.73 8.32 -16 4 10 4.74 7.60 15 4 -10 32.60 10.51 -15 4 10 33.70 9.88 -15 -4 10 63.99 14.36 -14 4 10 0.63 5.11 14 4 -10 1.46 6.02 -14 -4 10 5.40 6.62 -13 4 10 15.68 6.56 13 4 -10 11.84 6.31 -13 -4 10 30.70 8.22 12 4 -10 6.08 4.58 -12 4 10 7.55 4.88 -12 -4 10 9.76 5.40 -11 4 10 67.27 11.33 11 -4 -10 112.67 11.67 -11 -4 10 115.57 12.80 -10 -4 10 36.04 6.71 10 -4 -10 39.65 6.31 -10 4 10 24.20 6.45 10 4 -10 17.35 5.38 -9 4 10 70.31 10.95 -9 -4 10 122.21 11.60 8 -4 -10 11.78 3.22 8 4 -10 5.83 3.03 -8 4 10 9.20 4.42 -8 -4 10 10.68 3.66 7 4 -10 6.33 2.94 -7 -4 10 13.58 3.61 -7 4 10 11.57 4.54 7 -4 -10 14.42 3.11 -6 -4 10 70.97 7.92 -6 4 10 76.34 9.81 6 4 -10 68.38 7.69 6 -4 -10 82.50 7.52 -5 4 10 71.25 9.22 5 4 -10 62.93 7.52 -5 -4 10 83.28 8.03 5 -4 -10 76.64 7.03 4 -4 -10 5.68 1.70 -4 4 10 5.21 3.05 4 4 -10 9.11 2.78 -4 -4 10 6.02 2.37 4 4 -10 5.20 2.74 3 4 -10 30.60 6.51 -3 -4 10 49.59 5.55 3 -4 -10 56.23 4.97 3 4 -10 43.99 6.12 -3 4 10 39.85 6.09 -2 -4 10 2.82 1.70 -2 -4 10 2.89 1.93 2 -4 -10 4.63 1.49 2 4 -10 5.57 2.69 -2 4 10 4.40 2.41 1 -4 -10 47.53 4.87 -1 -4 10 43.83 5.50 1 4 -10 49.96 6.85 -1 4 10 36.15 5.42 0 4 10 26.86 4.43 0 4 -10 27.17 5.52 0 -4 10 32.29 4.55 0 -4 -10 35.21 4.16 -1 4 -10 52.84 7.97 -1 -4 -10 56.10 5.95 1 4 10 39.88 5.69 1 -4 10 56.78 6.73 2 -4 10 33.52 5.26 -2 -4 -10 28.26 4.36 -2 4 -10 28.87 6.50 2 4 10 22.77 4.31 3 4 10 44.96 9.88 -3 -4 -10 16.11 4.13 3 -4 10 19.52 4.80 4 -4 10 15.55 4.61 -4 4 -10 10.57 5.62 4 4 10 24.36 9.27 -4 -4 -10 10.66 3.87 -5 -4 -10 12.77 4.89 5 4 10 36.83 11.25 -5 4 -10 19.09 7.23 5 -4 10 16.89 5.14 6 4 10 16.20 9.89 6 -4 10 9.12 4.82 -6 -4 -10 7.15 4.90 -6 4 -10 7.20 6.65 7 4 10 36.01 13.69 7 -4 10 22.83 6.96 -7 -4 -10 16.35 7.42 -7 4 -10 19.18 9.60 8 -4 10 2.69 5.30 -8 4 -10 4.12 8.99 -8 -4 -10 2.18 8.23 8 4 10 3.81 12.30 9 4 10 3.36 14.65 -9 4 -10 4.14 11.58 -16 5 10 0.88 8.32 -15 -5 10 10.39 11.12 15 5 -10 3.89 6.17 -15 5 10 3.83 6.58 -14 5 10 21.18 7.89 -14 -5 10 53.01 12.52 14 5 -10 19.11 8.51 13 5 -10 4.98 5.23 -13 5 10 7.64 5.61 -13 -5 10 21.84 8.35 -12 -5 10 55.20 9.95 12 5 -10 23.29 7.50 -12 5 10 26.41 7.61 11 -5 -10 24.64 6.06 -11 -5 10 29.80 7.45 -11 5 10 17.44 6.23 11 5 -10 10.59 5.08 10 -5 -10 20.78 5.22 10 5 -10 7.67 4.21 -10 5 10 12.21 5.34 -10 -5 10 18.98 5.69 9 -5 -10 65.70 8.44 -9 -5 10 71.08 9.36 -9 5 10 51.23 9.19 8 -5 -10 32.85 5.46 -8 5 10 15.92 5.75 -8 -5 10 36.33 6.21 -7 -5 10 1.56 2.50 7 -5 -10 1.63 2.06 7 5 -10 0.67 1.77 -7 5 10 0.27 2.82 -6 5 10 263.21 23.40 -5 -5 10 55.32 6.34 5 -5 -10 45.72 5.29 5 5 -10 42.17 6.19 -5 5 10 39.79 7.31 4 -5 -10 46.65 4.99 4 5 -10 42.17 6.18 -4 -5 10 45.81 5.51 -4 5 10 37.42 6.48 3 5 -10 6.12 3.11 -3 5 10 10.03 3.59 -3 -5 10 10.53 2.80 3 -5 -10 9.78 2.10 3 5 -10 7.61 3.08 -2 5 10 286.90 23.49 2 5 -10 306.66 24.42 1 -5 -10 20.32 3.03 -1 5 10 17.47 3.90 1 5 -10 22.71 5.04 -1 -5 10 17.36 3.48 0 -5 10 47.55 5.79 0 5 -10 45.81 7.44 0 -5 -10 51.10 5.23 0 5 10 40.42 5.77 -1 5 -10 60.96 8.99 -1 -5 -10 66.16 6.44 1 5 10 47.05 6.44 1 -5 10 59.47 7.10 -2 -5 -10 47.84 5.83 2 5 10 39.25 5.81 2 -5 10 50.90 6.60 -2 5 -10 50.30 8.35 -3 -5 -10 0.96 1.87 -3 5 -10 0.75 3.46 3 5 10 1.30 2.27 3 -5 10 1.58 2.11 4 -5 10 105.29 11.76 -4 5 -10 89.85 13.45 -4 -5 -10 95.21 10.47 -5 -5 -10 0.60 3.03 -5 5 -10 1.50 4.73 5 -5 10 2.72 3.12 -6 -5 -10 5.10 4.57 6 -5 10 5.51 3.85 -6 5 -10 1.11 5.15 7 -5 10 8.05 4.82 -7 5 -10 4.75 7.44 -7 -5 -10 5.07 6.15 8 -5 10 11.34 6.33 -8 5 -10 11.87 10.49 -9 5 -10 2.25 12.09 15 6 -10 28.61 9.62 -15 6 10 24.96 9.00 14 6 -10 3.12 5.86 -14 6 10 0.96 5.48 -14 -6 10 11.64 10.47 -13 -6 10 44.44 11.76 -13 6 10 15.23 6.84 13 6 -10 11.60 6.62 -12 -6 10 3.81 5.99 12 6 -10 0.98 4.02 12 -6 -10 2.01 4.69 -12 6 10 0.53 4.18 -11 6 10 27.09 7.87 11 -6 -10 58.71 9.18 -10 -6 10 24.40 7.11 10 -6 -10 22.49 5.93 -10 6 10 15.73 6.25 10 6 -10 9.89 4.56 -9 6 10 77.13 12.47 9 -6 -10 137.72 13.19 -8 -6 10 7.94 4.30 -8 6 10 4.53 4.10 8 6 -10 1.74 2.28 8 -6 -10 7.84 3.55 -7 6 10 20.29 6.28 -7 -6 10 30.64 6.06 7 -6 -10 26.10 5.01 -6 -6 10 29.53 5.57 -6 6 10 21.78 6.18 6 -6 -10 25.11 4.57 -5 6 10 194.95 19.54 5 -6 -10 224.42 17.24 4 6 -10 81.33 9.47 4 -6 -10 94.83 8.40 -4 6 10 79.52 10.34 3 6 -10 143.35 14.01 -3 6 10 148.37 14.46 -2 6 10 9.93 3.62 2 6 -10 9.86 3.76 2 -6 -10 13.31 2.47 1 6 -10 4.07 3.15 -1 6 10 2.93 2.49 1 -6 -10 1.61 1.33 -1 -6 10 2.13 1.54 0 -6 -10 28.30 3.62 0 -6 10 23.03 3.97 0 6 10 22.00 4.48 0 6 -10 25.08 5.69 -1 6 -10 26.53 6.15 -1 -6 -10 23.13 3.66 1 6 10 23.50 4.52 1 -6 10 24.70 4.21 2 6 10 15.63 3.89 2 -6 10 18.57 3.94 -2 -6 -10 19.94 3.62 -2 6 -10 19.38 6.03 -3 6 -10 13.54 5.85 3 -6 10 16.04 4.03 3 6 10 10.85 3.62 -3 -6 -10 15.59 3.62 -4 6 -10 0.80 3.87 -4 -6 -10 1.30 2.39 4 -6 10 1.58 2.35 -5 6 -10 10.29 6.44 5 -6 10 8.78 3.99 -5 -6 -10 11.16 4.31 6 -6 10 4.82 3.94 -6 -6 -10 5.10 4.44 -6 6 -10 5.69 6.43 -7 6 -10 20.75 9.78 -7 -6 -10 26.11 8.59 7 -6 10 25.67 7.07 8 -6 10 10.16 6.36 -8 6 -10 13.88 10.65 -15 7 10 8.71 7.90 14 7 -10 12.58 6.86 -14 7 10 9.54 7.46 13 7 -10 7.04 5.48 -13 -7 10 39.97 13.24 -13 7 10 10.95 6.88 12 -7 -10 32.67 7.87 -12 7 10 15.29 7.04 -12 -7 10 39.12 11.35 12 7 -10 10.67 5.60 11 -7 -10 7.41 5.16 -11 -7 10 14.43 8.20 11 7 -10 1.47 3.55 -11 7 10 2.25 4.40 10 7 -10 0.40 2.58 -10 -7 10 7.28 6.04 -10 7 10 3.73 4.56 10 -7 -10 3.85 4.32 9 -7 -10 75.97 9.87 -9 7 10 45.11 9.86 8 -7 -10 81.61 9.93 -8 7 10 51.18 10.09 -7 7 10 7.70 4.90 7 -7 -10 13.61 4.34 -7 -7 10 22.87 5.96 6 -7 -10 157.35 13.71 -6 7 10 118.21 15.16 5 -7 -10 61.56 6.99 -5 7 10 48.55 8.57 4 7 -10 61.50 8.63 4 -7 -10 88.01 8.00 -4 7 10 60.59 9.37 -3 7 10 71.85 9.41 3 7 -10 66.15 8.71 -2 7 10 163.51 15.62 2 7 -10 163.15 15.86 -1 -7 10 11.91 3.00 1 -7 -10 16.46 2.90 1 7 -10 13.81 4.64 -1 7 10 12.71 4.03 0 7 -10 105.29 12.22 0 -7 10 103.47 10.48 0 7 10 95.15 10.50 1 7 10 0.13 1.94 -1 -7 -10 1.31 1.41 1 -7 10 0.67 1.56 -1 7 -10 0.38 3.15 -2 -7 -10 3.55 2.07 -2 7 -10 5.74 4.22 2 -7 10 2.92 2.13 2 7 10 3.94 2.76 3 7 10 5.09 3.15 -3 -7 -10 7.48 2.88 -3 7 -10 6.51 4.70 3 -7 10 5.44 2.68 4 7 10 25.63 5.71 4 -7 10 28.28 5.44 -4 -7 -10 31.12 5.43 -4 7 -10 30.25 8.80 -5 -7 -10 2.21 3.20 -5 7 -10 -0.72 4.85 5 -7 10 0.92 2.53 -6 -7 -10 1.17 4.06 -6 7 -10 4.33 6.59 6 -7 10 0.57 3.30 7 -7 10 0.18 3.69 -7 7 -10 2.59 6.94 -8 7 -10 1.32 8.20 -14 8 10 1.33 6.70 14 8 -10 4.51 5.88 -13 8 10 0.96 5.60 13 8 -10 1.53 4.80 13 -8 -10 2.59 5.90 12 8 -10 2.62 4.27 12 -8 -10 2.10 5.01 -12 8 10 2.21 5.42 11 -8 -10 56.59 10.41 -10 8 10 19.27 7.64 10 -8 -10 21.73 7.08 -10 -8 10 44.58 11.57 -9 8 10 66.43 12.08 9 -8 -10 82.04 11.47 -8 8 10 26.51 7.90 8 -8 -10 41.14 7.82 -7 -8 10 66.40 10.50 -7 8 10 35.60 8.97 7 -8 -10 44.27 7.70 6 -8 -10 7.88 3.67 6 8 -10 2.04 2.21 -6 -8 10 12.19 5.62 -6 8 10 5.96 4.63 5 -8 -10 125.96 12.40 4 -8 -10 18.91 4.00 -4 8 10 13.12 5.41 -4 -8 10 29.94 6.19 3 8 -10 20.93 5.47 3 -8 -10 30.22 4.38 -3 8 10 23.04 5.90 3 8 -10 11.91 4.20 2 8 -10 0.88 2.87 -2 8 10 -0.13 2.34 2 8 -10 0.72 2.15 2 -8 -10 0.92 1.37 1 8 -10 3.64 3.48 -1 -8 10 2.88 1.84 -1 8 10 3.52 3.00 1 -8 -10 2.81 1.60 0 8 -10 34.85 7.21 0 -8 -10 36.47 4.36 0 -8 10 25.91 4.62 0 8 10 27.76 5.59 -1 -8 -10 31.04 4.07 1 8 10 20.79 4.99 1 -8 10 23.50 4.43 -1 8 -10 30.83 7.15 2 8 10 14.48 4.22 -2 -8 -10 24.07 3.85 -2 8 -10 14.67 5.71 2 -8 10 19.51 4.13 3 8 10 1.77 2.78 -3 8 -10 1.80 4.21 -3 -8 -10 1.35 2.10 3 -8 10 0.72 1.99 -4 -8 -10 2.00 2.58 4 -8 10 1.14 2.60 4 8 10 0.87 2.80 -4 8 -10 1.14 4.97 -5 8 -10 8.52 6.98 5 -8 10 11.10 4.13 -5 -8 -10 9.75 4.39 6 -8 10 1.04 3.35 -6 8 -10 1.83 6.29 -7 8 -10 15.32 9.10 7 -8 10 11.95 5.40 -14 9 10 2.27 7.54 -13 9 10 11.20 7.69 13 -9 -10 13.10 7.64 13 9 -10 7.26 5.68 12 -9 -10 56.65 10.94 -12 9 10 28.41 9.64 -11 9 10 1.03 5.76 11 -9 -10 2.41 4.86 11 9 -10 0.11 3.39 10 -9 -10 9.43 5.91 -10 9 10 6.12 6.10 10 9 -10 1.93 3.40 -9 -9 10 73.25 14.74 9 -9 -10 32.35 8.50 -9 9 10 23.65 8.73 -8 9 10 56.35 11.71 8 -9 -10 76.91 10.86 -7 9 10 14.02 6.93 7 -9 -10 30.55 6.68 -6 9 10 32.92 8.61 6 -9 -10 38.36 7.08 5 9 -10 1.22 2.04 -5 -9 10 5.99 5.01 -5 9 10 1.54 3.70 5 -9 -10 4.07 2.99 -4 9 10 1.73 3.29 4 -9 -10 3.96 2.58 4 9 -10 0.61 2.06 -3 9 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4.34 -6 3 -11 -0.07 5.37 -7 3 -11 11.15 8.01 7 3 11 18.59 12.80 -7 -3 -11 8.93 6.51 7 -3 11 10.96 6.80 -8 3 -11 3.58 8.14 8 -3 11 3.31 6.99 -8 -3 -11 2.96 7.56 8 3 11 9.13 13.22 16 4 -11 7.14 8.43 -16 4 11 5.24 8.30 -15 4 11 -0.53 6.08 -15 -4 11 2.25 8.38 15 4 -11 2.00 6.30 -14 4 11 2.23 5.66 -14 -4 11 -0.85 5.63 14 4 -11 1.00 5.40 13 4 -11 11.03 6.91 -13 -4 11 29.39 7.95 -13 4 11 17.47 6.85 12 4 -11 35.21 9.14 -12 4 11 48.45 9.51 -12 -4 11 63.23 9.73 11 -4 -11 44.61 7.35 -11 4 11 28.38 7.34 11 4 -11 17.57 6.46 -11 -4 11 38.16 7.38 10 -4 -11 95.78 9.49 -10 4 11 50.51 9.58 -10 -4 11 69.50 9.55 -9 -4 11 68.91 8.56 -9 4 11 54.86 9.16 8 4 -11 0.02 2.23 -8 -4 11 1.33 2.51 -8 4 11 0.45 2.82 8 -4 -11 1.74 1.89 7 -4 -11 10.14 2.70 -7 4 11 8.04 4.11 7 4 -11 4.33 2.96 -7 -4 11 7.59 3.24 6 -4 -11 50.64 5.46 -6 -4 11 50.71 6.61 -6 4 11 37.44 7.23 5 -4 -11 32.47 3.93 5 4 -11 24.37 4.45 5 4 -11 17.36 4.68 -5 4 11 28.70 5.86 -5 -4 11 30.27 4.91 -4 4 11 119.86 12.47 4 4 -11 115.74 11.55 -4 -4 11 137.94 11.63 -3 4 11 3.62 2.55 -3 -4 11 4.19 2.44 3 -4 -11 4.54 1.59 3 4 -11 6.00 2.81 3 4 -11 4.06 3.04 -2 4 11 12.53 3.51 2 -4 -11 18.48 2.81 -2 -4 11 16.25 3.28 2 4 -11 16.77 4.15 1 4 -11 1.24 2.39 1 -4 -11 1.42 1.36 -1 4 11 1.60 1.88 -1 -4 11 2.53 1.73 0 -4 -11 238.84 17.59 0 -4 11 232.87 19.98 0 4 -11 192.96 19.28 -1 -4 -11 31.74 4.58 -1 4 -11 28.44 6.18 1 4 11 25.13 4.31 1 -4 11 34.42 5.19 -2 -4 -11 7.70 2.80 2 -4 11 7.18 2.99 -2 4 -11 3.73 3.61 -3 4 -11 6.21 4.34 3 -4 11 4.75 3.13 -3 -4 -11 3.63 2.53 -4 -4 -11 70.34 9.29 4 -4 11 92.96 10.86 -4 4 -11 65.28 11.39 5 -4 11 3.03 3.84 -5 -4 -11 0.26 3.13 -5 4 -11 3.43 4.80 -6 -4 -11 31.67 7.81 -6 4 -11 26.47 9.37 6 -4 11 39.52 8.34 7 -4 11 0.53 4.97 -7 4 -11 -0.07 6.41 -7 -4 -11 -0.80 5.07 -8 -4 -11 -0.14 7.15 -8 4 -11 0.98 7.46 8 -4 11 0.51 5.44 -15 -5 11 18.68 11.28 -15 5 11 12.25 7.76 15 5 -11 10.71 8.17 -14 -5 11 13.74 8.56 14 5 -11 5.42 6.62 -14 5 11 6.57 6.24 -13 5 11 91.26 13.39 12 5 -11 2.58 4.22 -12 -5 11 10.25 5.55 -12 5 11 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-9 2 17 23.51 7.56 -8 2 17 23.37 7.21 -8 -2 17 27.16 7.71 8 -2 -17 37.56 6.03 -7 2 17 2.09 4.54 7 -2 -17 4.64 3.24 6 -2 -17 16.56 4.26 -6 2 17 15.42 5.76 6 2 -17 13.54 5.03 5 2 -17 28.43 6.05 5 -2 -17 34.52 5.89 4 2 -17 6.52 3.84 4 -2 -17 11.70 3.78 3 2 -17 5.74 3.87 3 -2 -17 6.67 3.52 2 -2 -17 1.77 3.06 2 2 -17 3.06 3.41 1 -2 -17 7.35 4.08 1 2 -17 8.57 4.68 0 2 -17 4.67 4.18 0 -2 -17 4.96 3.82 -1 2 -17 9.78 5.32 -12 -3 17 11.61 7.88 -12 3 17 7.64 6.84 -11 3 17 9.10 6.47 -11 -3 17 8.42 6.98 -10 3 17 4.93 5.93 -10 -3 17 4.21 6.08 -9 -3 17 6.72 6.07 -9 3 17 4.54 5.19 9 -3 -17 7.05 3.81 -8 3 17 24.32 7.33 8 -3 -17 34.26 5.86 -7 3 17 8.76 5.25 7 -3 -17 9.28 3.63 -6 3 17 5.01 4.41 5 -3 -17 19.82 4.48 5 3 -17 14.77 5.06 4 3 -17 2.31 3.46 4 -3 -17 2.63 2.94 3 -3 -17 10.51 4.03 3 3 -17 10.95 4.74 2 3 -17 11.08 4.95 2 -3 -17 13.15 4.42 1 -3 -17 3.09 3.59 1 3 -17 2.22 4.04 0 3 -17 0.53 4.36 0 -3 -17 1.83 3.41 -12 -4 17 32.04 10.55 -11 -4 17 31.33 10.14 -11 4 17 15.17 7.50 -10 -4 17 9.57 7.28 -10 4 17 7.54 6.08 9 -4 -17 46.62 7.15 -9 4 17 30.28 8.56 -9 -4 17 35.58 10.20 8 -4 -17 14.29 4.38 -8 4 17 8.70 6.17 -7 4 17 1.95 4.52 7 -4 -17 2.30 2.92 6 -4 -17 14.73 4.01 -6 4 17 10.51 5.59 5 -4 -17 17.66 4.52 -5 4 17 13.36 5.63 4 4 -17 -0.40 3.75 4 -4 -17 0.46 2.41 3 -4 -17 12.53 4.09 -3 -4 17 16.23 4.96 3 4 -17 8.70 4.86 2 -4 -17 17.74 4.91 -2 -4 17 18.71 5.43 2 4 -17 14.75 5.58 1 4 -17 3.60 4.25 -1 -4 17 8.74 4.67 1 -4 -17 6.88 4.08 0 4 -17 0.97 4.69 0 -4 17 1.99 4.20 0 -4 -17 2.55 3.39 1 -4 17 18.60 6.71 -12 -5 17 4.01 8.95 -11 5 17 1.67 5.68 -11 -5 17 7.71 8.02 -10 -5 17 -0.14 6.81 -10 5 17 0.77 4.92 10 -5 -17 1.18 3.94 -9 5 17 9.82 6.69 9 -5 -17 11.39 4.67 -8 5 17 8.48 6.10 8 -5 -17 11.13 4.39 7 -5 -17 4.86 3.36 -7 5 17 2.89 4.75 6 -5 -17 1.77 2.78 -6 -5 17 3.00 4.36 -6 5 17 3.19 4.64 5 -5 -17 20.34 4.87 -5 -5 17 18.47 5.41 -5 5 17 12.79 5.53 4 5 -17 4.90 5.00 4 -5 -17 9.31 3.83 -4 -5 17 10.30 4.35 -3 -5 17 5.01 3.79 3 -5 -17 3.66 3.34 3 5 -17 4.31 4.77 -2 -5 17 13.48 4.95 2 -5 -17 16.06 4.80 2 5 -17 8.86 5.52 1 5 -17 3.32 4.98 -1 -5 17 5.42 4.29 1 -5 -17 4.48 3.60 0 -5 17 -0.33 3.97 0 5 -17 0.66 5.38 -11 -6 17 9.43 8.95 10 -6 -17 18.49 6.04 10 6 -17 3.77 7.97 -10 6 17 14.36 7.49 -9 6 17 41.86 10.09 9 -6 -17 73.90 9.38 9 6 -17 29.22 10.44 -8 6 17 8.27 6.09 8 -6 -17 8.49 4.44 8 6 -17 3.46 6.79 -7 6 17 0.72 4.63 7 -6 -17 0.47 2.92 7 6 -17 2.55 6.09 6 -6 -17 31.20 5.97 -6 -6 17 28.17 7.29 -6 6 17 15.00 6.32 -5 6 17 33.36 7.66 5 -6 -17 42.45 6.88 -5 -6 17 37.29 7.51 -4 -6 17 1.77 3.49 -4 6 17 0.45 4.01 4 -6 -17 1.61 3.07 3 -6 -17 22.79 5.42 -3 -6 17 20.62 5.62 3 6 -17 18.44 7.16 2 6 -17 1.02 5.16 -2 -6 17 1.49 3.64 2 -6 -17 1.34 3.37 -1 -6 17 1.88 3.90 1 6 -17 0.63 4.68 0 -6 17 0.29 4.19 10 -7 -17 0.88 4.90 10 7 -17 -0.55 6.53 -9 7 17 2.80 6.02 9 -7 -17 1.70 3.99 9 7 -17 1.07 5.56 8 7 -17 3.05 6.22 8 -7 -17 6.19 4.64 -8 7 17 6.88 6.09 -7 7 17 0.85 4.82 7 -7 -17 -0.21 3.49 7 7 -17 -0.17 5.14 -6 -7 17 5.60 4.69 -6 7 17 5.79 5.31 6 -7 -17 7.13 4.27 -5 7 17 14.62 6.28 -5 -7 17 21.35 6.28 5 -7 -17 26.43 5.84 -4 7 17 10.86 5.47 4 -7 -17 20.91 5.15 -4 -7 17 18.59 5.65 -3 -7 17 8.90 4.63 3 -7 -17 10.05 4.57 2 7 -17 3.82 6.01 -2 -7 17 9.70 4.76 -1 -7 17 1.67 3.68 1 7 -17 0.16 5.91 9 -8 -17 31.09 7.94 9 8 -17 10.38 7.05 8 -8 -17 28.20 7.23 -8 8 17 17.46 8.33 8 8 -17 7.47 7.20 7 -8 -17 7.39 4.98 7 8 -17 5.93 6.15 -7 8 17 4.78 6.06 6 -8 -17 23.66 6.23 -6 -8 17 18.80 7.03 -6 8 17 16.73 7.13 5 -8 -17 42.27 7.39 -5 8 17 23.05 7.42 -5 -8 17 30.33 7.60 -4 -8 17 5.49 4.59 -4 8 17 4.57 4.89 -3 8 17 -0.48 4.33 -3 -8 17 2.09 4.04 -6 9 17 7.23 6.72 -5 9 17 5.28 5.83 -4 9 17 2.14 5.04 -11 0 18 7.39 6.70 -10 0 18 1.98 5.40 -9 0 18 4.40 5.96 -8 0 18 3.56 5.93 7 0 -18 10.54 4.70 6 0 -18 35.63 6.70 5 0 -18 -0.76 2.98 4 0 -18 24.80 5.88 3 0 -18 3.31 3.75 2 0 -18 3.10 3.96 1 0 -18 0.02 4.05 -12 -1 18 13.10 9.13 -11 1 18 2.32 5.77 -11 -1 18 3.13 6.11 -10 1 18 5.93 6.18 -10 -1 18 4.07 6.01 -9 -1 18 5.90 6.34 -9 1 18 5.74 5.84 -8 1 18 5.28 5.51 7 -1 -18 23.15 5.59 6 -1 -18 4.00 3.74 6 1 -18 4.65 4.13 5 1 -18 1.67 3.50 5 -1 -18 2.35 3.40 4 -1 -18 1.02 3.03 4 1 -18 0.86 3.34 3 1 -18 12.16 4.95 3 -1 -18 17.84 5.20 2 1 -18 0.37 3.68 2 -1 -18 1.65 3.74 1 -1 -18 2.80 4.19 1 1 -18 3.10 4.40 -11 -2 18 2.70 7.02 -11 2 18 4.62 6.17 -10 2 18 1.89 5.44 -10 -2 18 4.87 6.86 -9 -2 18 3.35 6.91 -9 2 18 3.65 5.59 8 -2 -18 2.34 3.58 -8 2 18 4.46 5.38 -7 2 18 6.53 5.49 7 -2 -18 5.88 3.84 6 -2 -18 18.92 5.11 5 2 -18 2.58 3.89 5 -2 -18 5.25 3.71 4 2 -18 10.13 4.80 4 -2 -18 16.72 4.98 3 -2 -18 14.78 5.04 3 2 -18 11.62 5.11 2 2 -18 2.25 4.09 2 -2 -18 2.27 3.52 1 2 -18 4.04 4.82 -11 -3 18 0.83 6.65 -11 3 18 -0.42 6.12 -10 3 18 8.93 6.51 -10 -3 18 15.68 8.19 9 -3 -18 27.85 6.33 -9 3 18 19.08 7.71 8 -3 -18 3.34 3.76 -8 3 18 4.13 5.62 7 -3 -18 15.26 4.86 -7 3 18 13.32 6.17 6 -3 -18 7.15 3.94 5 -3 -18 1.39 3.28 5 3 -18 2.22 4.41 4 3 -18 2.43 4.22 4 -3 -18 3.41 3.63 3 -3 -18 17.51 4.95 3 3 -18 9.38 5.19 2 -3 -18 2.85 3.84 2 3 -18 1.49 4.38 1 3 -18 0.66 4.98 -11 -4 18 1.79 8.10 -10 4 18 3.52 5.80 -9 4 18 -0.10 5.08 9 -4 -18 -0.99 3.69 8 -4 -18 -0.22 3.33 -8 4 18 -0.84 4.69 7 -4 -18 4.94 3.82 -7 4 18 5.08 5.31 -6 4 18 6.78 5.76 6 -4 -18 5.91 3.79 5 -4 -18 2.99 3.27 4 -4 -18 8.07 4.23 4 4 -18 7.32 5.65 3 -4 -18 13.79 4.60 3 4 -18 8.72 5.54 2 4 -18 0.73 4.69 10 -5 -18 16.28 6.71 -9 5 18 27.59 8.87 9 -5 -18 50.43 8.34 -8 5 18 1.45 5.29 8 -5 -18 2.27 3.65 -7 5 18 12.37 6.32 7 -5 -18 17.52 5.26 6 -5 -18 8.82 4.39 -6 5 18 4.78 5.10 5 -5 -18 3.71 3.89 4 -5 -18 6.93 4.30 3 5 -18 17.82 7.21 -2 -5 18 4.86 4.98 2 5 -18 0.83 5.29 9 -6 -18 1.98 4.64 8 -6 -18 6.17 4.36 -8 6 18 4.32 5.92 7 -6 -18 0.43 3.53 -7 -6 18 0.27 6.15 -7 6 18 -0.23 4.98 6 -6 -18 11.29 5.05 -6 6 18 10.58 6.23 -6 -6 18 11.21 5.76 5 -6 -18 10.51 4.88 -5 6 18 7.49 5.58 -5 -6 18 10.12 5.44 -4 -6 18 2.12 4.45 -3 -6 18 4.79 4.76 3 6 -18 2.08 6.67 8 7 -18 7.85 7.72 -7 7 18 31.97 9.31 -7 -7 18 52.39 11.21 -6 -7 18 3.14 5.68 -6 7 18 3.04 5.54 -5 7 18 1.46 4.73 -5 -7 18 1.96 4.95 -4 -7 18 2.23 4.72 -10 0 19 0.61 6.07 6 0 -19 1.70 4.27 5 0 -19 2.61 4.19 4 0 -19 0.47 4.05 -10 1 19 19.15 8.33 -10 -1 19 22.02 9.07 -9 1 19 1.13 5.89 7 -1 -19 8.66 5.04 6 1 -19 15.23 6.07 6 -1 -19 15.55 5.57 5 1 -19 2.88 4.59 5 -1 -19 0.92 3.98 4 1 -19 6.54 5.02 4 -1 -19 14.47 5.62 3 1 -19 -0.63 4.43 -10 2 19 8.19 7.63 -9 2 19 1.48 5.85 -8 2 19 3.33 6.71 8 -2 -19 5.67 5.21 7 -2 -19 16.59 5.76 6 -2 -19 5.19 4.37 5 -2 -19 3.33 4.19 5 2 -19 2.03 5.09 4 2 -19 1.86 4.67 4 -2 -19 5.19 4.74 3 2 -19 1.35 4.89 -9 3 19 1.02 5.91 -8 3 19 3.24 5.91 8 -3 -19 6.78 5.26 7 -3 -19 6.34 4.70 6 -3 -19 -0.04 3.85 5 -3 -19 2.61 4.39 4 3 -19 7.04 5.81 -8 4 19 1.66 5.79 8 -4 -19 2.67 4.63 -7 4 19 9.93 7.01 7 -4 -19 18.53 6.08 6 -4 -19 3.62 4.66 4 4 -19 4.40 6.35 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 66730 _shelx_res_file ; TITL [b-D-Val]2-ASC.2Cu2+.CO3(2-).H2O in P2(1) @20070731 shelx.res created by SHELXL-2016/6 at 08:29:18 on 29-Jul-2019 CELL 0.71073 12.6321 13.9512 14.7923 90.000 113.077 90.000 ZERR 2.00 0.0017 0.0019 0.0020 0.000 0.002 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H N O CU S UNIT 78 116 16 22 4 4 MERG 2 OMIT 1 0 0 OMIT 2 0 1 OMIT 0 -2 1 TWIN SHEL 30.0 0.82 simu 0.003 c34 c33 c32 c31 c14 c12 c13 c11 EQIV $1 -x, y+1/2, -z HTAB C1 O44_$1 EQIV $2 -x, y-1/2, -z HTAB C7 O39_$2 HTAB N11 O41 HTAB C15 O42 EQIV $3 -x+1, y+1/2, -z HTAB C18 O45_$3 EQIV $4 -x+1, y-1/2, -z+1 HTAB C27 O19_$4 HTAB N31 O42 HTAB C31 S38 HTAB C35 O43 HTAB C35 O44 HTAB O44 O39_$2 HTAB O44 O41 HTAB O44 O43 HTAB O45 O10 EQIV $5 -x+1, y-1/2, -z HTAB O45 O19_$5 HTAB C1 O44_$1 HTAB C2 O39 HTAB C7 O39_$2 HTAB N11 O41 HTAB C15 O42 HTAB C18 O45_$3 HTAB C27 O19_$4 HTAB N31 O42 HTAB C31 S38 HTAB C35 O43 HTAB C35 O44 HTAB O44 O39_$2 HTAB O44 O41 HTAB O44 O43 HTAB O45 O10 HTAB O45 O19_$5 FMAP 2 PLAN 10 ACTA BOND $H CONF L.S. 20 TEMP -33.00 WGHT 0.178700 BASF 0.14826 FVAR 0.29043 CU1 5 0.089720 0.162316 0.088838 11.00000 0.03476 0.02743 = 0.04521 -0.00122 0.02461 -0.00081 CU2 5 0.406761 0.146838 0.364393 11.00000 0.03803 0.03572 = 0.03974 -0.00110 0.01854 0.00031 N1 3 0.086883 0.300845 0.073957 11.00000 0.04245 0.01780 = 0.04585 0.00247 0.02409 0.00267 C1 1 0.132213 0.340100 0.004859 11.00000 0.02534 0.02629 = 0.03889 0.00228 0.01345 -0.00048 AFIX 13 H1 2 0.071655 0.380045 -0.043631 11.00000 -1.20000 AFIX 0 C2 1 0.239153 0.403653 0.057020 11.00000 0.03282 0.03381 = 0.04023 -0.00847 0.01636 0.00047 AFIX 13 H2 2 0.220782 0.444768 0.103475 11.00000 -1.20000 AFIX 0 C3 1 0.264162 0.468171 -0.009379 11.00000 0.04300 0.03903 = 0.05263 -0.00328 0.02664 -0.00472 AFIX 23 H3A 2 0.193752 0.502252 -0.050156 11.00000 -1.20000 H3B 2 0.289883 0.430713 -0.053044 11.00000 -1.20000 AFIX 0 C4 1 0.339435 0.339163 0.119814 11.00000 0.02884 0.04905 = 0.05011 0.00407 -0.00412 0.00058 AFIX 33 H4A 2 0.315134 0.298833 0.161566 11.00000 -1.50000 H4B 2 0.362852 0.299215 0.077233 11.00000 -1.50000 H4C 2 0.403713 0.378675 0.160336 11.00000 -1.50000 AFIX 0 C5 1 0.358339 0.541947 0.047615 11.00000 0.07993 0.04993 = 0.06785 0.00383 0.04384 -0.02698 AFIX 33 H5A 2 0.372940 0.583738 0.001367 11.00000 -1.50000 H5B 2 0.332502 0.579892 0.090028 11.00000 -1.50000 H5C 2 0.428553 0.508411 0.087143 11.00000 -1.50000 AFIX 0 C6 1 0.153344 0.254406 -0.047894 11.00000 0.02260 0.03027 = 0.04673 0.00240 0.01548 -0.00112 N7 3 0.154367 0.170377 -0.017745 11.00000 0.03523 0.03082 = 0.03485 0.00008 0.02453 -0.00373 C7 1 0.182799 0.109461 -0.086469 11.00000 0.02231 0.03780 = 0.05051 -0.00216 0.01356 -0.00234 AFIX 13 H7 2 0.120345 0.061811 -0.114591 11.00000 -1.20000 AFIX 0 C8 1 0.178948 0.175794 -0.167506 11.00000 0.04069 0.04260 = 0.03896 0.00169 0.02409 0.00459 AFIX 13 H8 2 0.251621 0.170251 -0.177708 11.00000 -1.20000 AFIX 0 O8 4 0.172170 0.270668 -0.128647 11.00000 0.04949 0.03214 = 0.04599 0.00144 0.03155 -0.00229 C9 1 0.079559 0.162417 -0.263144 11.00000 0.06386 0.04487 = 0.04620 0.00573 0.01350 -0.00096 AFIX 33 H9A 2 0.083818 0.099381 -0.289183 11.00000 -1.50000 H9B 2 0.008291 0.168129 -0.253293 11.00000 -1.50000 H9C 2 0.081865 0.211033 -0.309216 11.00000 -1.50000 AFIX 0 C10 1 0.297808 0.054184 -0.038955 11.00000 0.02833 0.03036 = 0.04479 -0.00782 0.01208 -0.00101 O10 4 0.345727 0.030806 -0.093092 11.00000 0.06028 0.06979 = 0.04676 0.00040 0.03066 0.03161 N11 3 0.333300 0.029548 0.054162 11.00000 0.03698 0.03319 = 0.04087 0.00089 0.02124 0.01453 AFIX 43 H11 2 0.297838 0.050819 0.090046 11.00000 -1.20000 AFIX 0 C11 1 0.433335 -0.034195 0.097078 11.00000 0.03018 0.04138 = 0.05890 -0.00919 0.02399 0.00590 AFIX 13 H11A 2 0.487165 -0.020453 0.064869 11.00000 -1.20000 AFIX 0 C12 1 0.403292 -0.142773 0.084326 11.00000 0.03606 0.04573 = 0.06617 -0.00908 0.02049 0.00719 AFIX 13 H12 2 0.386213 -0.162874 0.141376 11.00000 -1.20000 AFIX 0 C13 1 0.511890 -0.199151 0.089536 11.00000 0.04719 0.04611 = 0.07943 -0.01220 0.01957 0.01224 AFIX 33 H13A 2 0.576856 -0.181600 0.148979 11.00000 -1.50000 H13B 2 0.497644 -0.267419 0.090169 11.00000 -1.50000 H13C 2 0.528836 -0.183561 0.032705 11.00000 -1.50000 AFIX 0 C14 1 0.300552 -0.167546 -0.006405 11.00000 0.05086 0.05617 = 0.08013 -0.01042 0.00518 0.00607 AFIX 33 H14A 2 0.287822 -0.236229 -0.008725 11.00000 -1.50000 H14B 2 0.233360 -0.134696 -0.005367 11.00000 -1.50000 H14C 2 0.313881 -0.147768 -0.063931 11.00000 -1.50000 AFIX 0 C15 1 0.495097 -0.012650 0.206719 11.00000 0.03539 0.05096 = 0.03464 0.00243 0.01131 0.01127 AFIX 23 H15A 2 0.442796 -0.027575 0.239240 11.00000 -1.20000 H15B 2 0.561589 -0.055508 0.234121 11.00000 -1.20000 AFIX 0 C16 1 0.535781 0.088168 0.230986 11.00000 0.02068 0.03909 = 0.03881 -0.00483 -0.00196 0.00392 N17 3 0.509972 0.146122 0.286367 11.00000 0.02849 0.04356 = 0.03601 0.00095 0.01501 0.00196 C17 1 0.564149 0.235592 0.295905 11.00000 0.03470 0.02597 = 0.04516 0.00596 0.01760 -0.00123 C18 1 0.630336 0.244854 0.245126 11.00000 0.03435 0.05620 = 0.05026 -0.00192 0.02108 -0.00320 AFIX 43 H18 2 0.672498 0.299976 0.243800 11.00000 -1.20000 AFIX 0 S18 6 0.626733 0.139755 0.181972 11.00000 0.05608 0.05356 = 0.07883 -0.01659 0.04757 -0.00840 C19 1 0.544405 0.306166 0.361472 11.00000 0.04736 0.03452 = 0.04209 0.00735 0.02040 0.00384 O19 4 0.594304 0.385004 0.378352 11.00000 0.04391 0.03466 = 0.06257 -0.01017 0.02974 -0.01309 N21 3 0.468434 0.274778 0.395664 11.00000 0.04575 0.03605 = 0.04429 0.00056 0.02495 -0.00518 C21 1 0.443500 0.328377 0.469670 11.00000 0.04470 0.03428 = 0.05008 -0.01136 0.02735 0.00413 AFIX 13 H21 2 0.516896 0.353967 0.518149 11.00000 -1.20000 AFIX 0 C22 1 0.361673 0.412265 0.427449 11.00000 0.03565 0.04100 = 0.04831 -0.01002 0.01879 -0.00488 AFIX 13 H22 2 0.393244 0.451795 0.388277 11.00000 -1.20000 AFIX 0 C23 1 0.352314 0.475304 0.506877 11.00000 0.04240 0.05505 = 0.06828 -0.02484 0.01778 0.00656 AFIX 23 H23A 2 0.430084 0.490539 0.554116 11.00000 -1.20000 H23B 2 0.313730 0.439098 0.541965 11.00000 -1.20000 AFIX 0 C24 1 0.239578 0.376724 0.356867 11.00000 0.04367 0.05576 = 0.06000 -0.00893 0.00243 -0.00190 AFIX 33 H24A 2 0.246746 0.336322 0.306197 11.00000 -1.50000 H24B 2 0.204914 0.340314 0.394040 11.00000 -1.50000 H24C 2 0.191447 0.431522 0.326644 11.00000 -1.50000 AFIX 0 C25 1 0.286209 0.570160 0.469562 11.00000 0.09027 0.06497 = 0.10558 -0.03784 0.03700 0.00946 AFIX 33 H25A 2 0.284080 0.606295 0.524847 11.00000 -1.50000 H25B 2 0.324820 0.607603 0.436303 11.00000 -1.50000 H25C 2 0.208268 0.556074 0.424132 11.00000 -1.50000 AFIX 0 C26 1 0.400975 0.253348 0.519227 11.00000 0.04091 0.03388 = 0.04531 -0.00968 0.02184 0.00106 N27 3 0.362200 0.172476 0.475776 11.00000 0.05327 0.03217 = 0.04400 -0.00841 0.03202 0.00078 C27 1 0.314423 0.115336 0.538687 11.00000 0.08990 0.02203 = 0.05670 -0.00337 0.04414 0.00359 AFIX 13 H27 2 0.345064 0.049129 0.548121 11.00000 -1.20000 AFIX 0 C28 1 0.366008 0.172446 0.636611 11.00000 0.05438 0.07102 = 0.03871 -0.00343 0.02009 -0.01359 AFIX 13 H28 2 0.309711 0.179072 0.667607 11.00000 -1.20000 AFIX 0 O28 4 0.394923 0.267087 0.606067 11.00000 0.06235 0.04643 = 0.04691 -0.00453 0.02930 -0.00692 C29 1 0.480687 0.130060 0.708941 11.00000 0.07148 0.07737 = 0.05840 0.00709 0.00181 -0.01513 AFIX 33 H29A 2 0.466735 0.067816 0.731357 11.00000 -1.50000 H29B 2 0.533353 0.123079 0.676125 11.00000 -1.50000 H29C 2 0.514110 0.172623 0.764840 11.00000 -1.50000 AFIX 0 C30 1 0.188842 0.114173 0.493937 11.00000 0.06580 0.03965 = 0.03769 0.00277 0.03275 -0.00313 O30 4 0.131082 0.171638 0.518014 11.00000 0.05828 0.08397 = 0.09070 -0.04767 0.02666 0.00046 N31 3 0.142395 0.046756 0.425762 11.00000 0.06105 0.03541 = 0.05326 -0.00447 0.02834 -0.00115 AFIX 43 H31 2 0.188330 0.011267 0.408942 11.00000 -1.20000 AFIX 0 C31 1 0.016595 0.028940 0.376989 11.00000 0.08968 0.05122 = 0.06869 0.00387 0.04562 -0.02707 AFIX 13 H31A 2 -0.023164 0.072650 0.406154 11.00000 -1.20000 AFIX 0 C32 1 -0.016293 -0.074680 0.390383 11.00000 0.09356 0.05596 = 0.07446 0.00502 0.04254 -0.02826 AFIX 13 H32 2 0.016286 -0.117949 0.354825 11.00000 -1.20000 AFIX 0 C33 1 0.036190 -0.099756 0.497421 11.00000 0.10921 0.06962 = 0.08622 0.00841 0.02830 -0.02869 AFIX 33 H33A 2 0.015809 -0.165051 0.506452 11.00000 -1.50000 H33B 2 0.119235 -0.094131 0.521306 11.00000 -1.50000 H33C 2 0.007494 -0.056315 0.533786 11.00000 -1.50000 AFIX 0 C34 1 -0.149743 -0.083750 0.343232 11.00000 0.09364 0.06313 = 0.08222 0.00496 0.04572 -0.03335 AFIX 33 H34A 2 -0.177558 -0.066502 0.274273 11.00000 -1.50000 H34B 2 -0.171651 -0.149302 0.349374 11.00000 -1.50000 H34C 2 -0.183188 -0.041099 0.376663 11.00000 -1.50000 AFIX 0 C35 1 -0.021210 0.054244 0.268140 11.00000 0.05317 0.04807 = 0.04702 -0.00176 0.02907 -0.01399 AFIX 23 H35A 2 0.030705 0.022428 0.242793 11.00000 -1.20000 H35B 2 -0.098598 0.028412 0.232277 11.00000 -1.20000 AFIX 0 C36 1 -0.022718 0.159296 0.246894 11.00000 0.02570 0.04786 = 0.04588 0.00600 0.01205 -0.00607 N37 3 0.010677 0.198881 0.182226 11.00000 0.01851 0.05514 = 0.03187 -0.00888 0.00612 0.00322 C37 1 -0.008578 0.296684 0.178668 11.00000 0.01374 0.04630 = 0.03548 -0.00579 0.00097 0.00425 C38 1 -0.057026 0.330098 0.240249 11.00000 0.03880 0.05033 = 0.04222 -0.00555 0.01168 0.01073 AFIX 43 H38 2 -0.076508 0.394391 0.244998 11.00000 -1.20000 AFIX 0 S38 6 -0.076550 0.239513 0.306011 11.00000 0.04919 0.05724 = 0.05343 -0.00588 0.03530 -0.00446 C39 1 0.031073 0.352780 0.111742 11.00000 0.03147 0.03220 = 0.03937 -0.00698 0.01193 0.00621 O39 4 0.008978 0.440249 0.100627 11.00000 0.05054 0.03920 = 0.05127 0.00350 0.03101 0.01244 C40 1 0.261399 0.029005 0.252413 11.00000 0.04543 0.01901 = 0.05527 0.00098 0.03126 0.00044 O41 4 0.249375 0.108575 0.209759 11.00000 0.03469 0.03848 = 0.05439 -0.00194 0.01988 0.00003 O42 4 0.342133 0.020784 0.339951 11.00000 0.04541 0.04583 = 0.04854 0.00482 0.02109 -0.01059 O43 4 0.200775 -0.043281 0.211708 11.00000 0.07086 0.02704 = 0.07166 0.00138 0.02085 -0.00458 O44 4 0.036031 0.028315 0.067858 11.00000 0.04373 0.04361 = 0.05107 -0.00912 0.01909 -0.00956 O45 4 0.254440 -0.039139 -0.291423 11.00000 0.06055 0.07429 = 0.07337 -0.01574 0.02999 0.01239 H44A 2 10.019350 10.017270 10.010070 11.00000 -1.20000 H44B 2 10.098730 9.997625 10.100750 11.00000 -1.20000 H45A 2 10.283640 9.983435 9.770947 11.00000 -1.20000 H45B 2 10.296765 9.932545 9.682110 11.00000 -1.20000 HKLF 4 REM [b-D-Val]2-ASC.2Cu2+.CO3(2-).H2O in P2(1) @20070731 REM R1 = 0.1145 for 5984 Fo > 4sig(Fo) and 0.1251 for all 8140 data REM 560 parameters refined using 37 restraints END WGHT 0.1787 0.0000 REM Highest difference peak 2.006, deepest hole -1.985, 1-sigma level 0.205 Q1 1 0.0695 0.2161 0.1133 11.00000 0.05 2.01 Q2 1 0.0736 0.1138 0.1276 11.00000 0.05 1.94 Q3 1 0.4265 0.1973 0.3273 11.00000 0.05 1.94 Q4 1 0.1066 0.1074 0.0587 11.00000 0.05 1.91 Q5 1 0.1087 0.2165 0.0571 11.00000 0.05 1.91 Q6 1 0.4254 0.1013 0.3276 11.00000 0.05 1.88 Q7 1 0.3877 0.2011 0.3951 11.00000 0.05 1.80 Q8 1 0.3865 0.0991 0.3953 11.00000 0.05 1.77 Q9 1 0.1587 0.1610 0.1505 11.00000 0.05 1.33 Q10 1 0.0191 0.1620 0.0264 11.00000 0.05 1.30 ; _shelx_res_checksum 86853 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy Cu Cu1 0.08972(13) 0.16232(10) 0.08884(10) 0.0330(4) Uani d 1 Cu Cu2 0.40676(14) 0.14684(11) 0.36439(10) 0.0368(5) Uani d 1 N N1 0.0869(10) 0.3008(7) 0.0740(8) 0.033(3) Uani d 1 C C1 0.1322(11) 0.3401(9) 0.0049(9) 0.030(3) Uani d 1 H H1 0.071655 0.380045 -0.043631 0.036 Uiso calc 1 C C2 0.2392(12) 0.4037(9) 0.0570(9) 0.035(3) Uani d 1 H H2 0.220782 0.444768 0.103475 0.042 Uiso calc 1 C C3 0.2642(14) 0.4682(11) -0.0094(11) 0.042(3) Uani d 1 H H3A 0.193752 0.502252 -0.050156 0.051 Uiso calc 1 H H3B 0.289883 0.430713 -0.053044 0.051 Uiso calc 1 C C4 0.3394(13) 0.3392(12) 0.1198(11) 0.049(4) Uani d 1 H H4A 0.315134 0.298833 0.161566 0.073 Uiso calc 1 H H4B 0.362852 0.299215 0.077233 0.073 Uiso calc 1 H H4C 0.403713 0.378675 0.160336 0.073 Uiso calc 1 C C5 0.3583(18) 0.5419(13) 0.0476(12) 0.061(5) Uani d 1 H H5A 0.372940 0.583738 0.001367 0.092 Uiso calc 1 H H5B 0.332502 0.579892 0.090028 0.092 Uiso calc 1 H H5C 0.428553 0.508411 0.087143 0.092 Uiso calc 1 C C6 0.1533(11) 0.2544(10) -0.0479(9) 0.033(3) Uani d 1 N N7 0.1544(9) 0.1704(8) -0.0177(7) 0.030(2) Uani d 1 C C7 0.1828(12) 0.1095(10) -0.0865(10) 0.037(3) Uani d 1 H H7 0.120345 0.061811 -0.114591 0.045 Uiso calc 1 C C8 0.1789(12) 0.1758(10) -0.1675(9) 0.038(3) Uani d 1 H H8 0.251621 0.170251 -0.177708 0.046 Uiso calc 1 O O8 0.1722(9) 0.2707(7) -0.1286(6) 0.039(2) Uani d 1 C C9 0.0796(15) 0.1624(12) -0.2631(10) 0.054(4) Uani d 1 H H9A 0.083818 0.099381 -0.289183 0.081 Uiso calc 1 H H9B 0.008291 0.168129 -0.253293 0.081 Uiso calc 1 H H9C 0.081865 0.211033 -0.309216 0.081 Uiso calc 1 C C10 0.2978(12) 0.0542(9) -0.0390(9) 0.035(3) Uani d 1 O O10 0.3457(10) 0.0308(9) -0.0931(7) 0.056(3) Uani d 1 N N11 0.3333(10) 0.0295(8) 0.0542(7) 0.035(2) Uani d 1 H H11 0.297838 0.050819 0.090046 0.042 Uiso calc 1 C C11 0.4333(12) -0.0342(11) 0.0971(10) 0.041(2) Uani d 1 H H11A 0.487165 -0.020453 0.064869 0.050 Uiso calc 1 C C12 0.4033(14) -0.1428(12) 0.0843(12) 0.049(2) Uani d 1 H H12 0.386213 -0.162874 0.141376 0.059 Uiso calc 1 C C13 0.5119(15) -0.1992(12) 0.0895(13) 0.059(4) Uani d 1 H H13A 0.576856 -0.181600 0.148979 0.089 Uiso calc 1 H H13B 0.497644 -0.267419 0.090169 0.089 Uiso calc 1 H H13C 0.528836 -0.183561 0.032705 0.089 Uiso calc 1 C C14 0.3006(18) -0.1675(14) -0.0064(15) 0.069(4) Uani d 1 H H14A 0.287822 -0.236229 -0.008725 0.103 Uiso calc 1 H H14B 0.233360 -0.134696 -0.005367 0.103 Uiso calc 1 H H14C 0.313881 -0.147768 -0.063931 0.103 Uiso calc 1 C C15 0.4951(13) -0.0127(11) 0.2067(9) 0.041(3) Uani d 1 H H15A 0.442796 -0.027575 0.239240 0.049 Uiso calc 1 H H15B 0.561589 -0.055508 0.234121 0.049 Uiso calc 1 C C16 0.5358(12) 0.0882(10) 0.2310(9) 0.037(3) Uani d 1 N N17 0.5100(9) 0.1461(10) 0.2864(7) 0.035(2) Uani d 1 C C17 0.5641(12) 0.2356(10) 0.2959(9) 0.035(3) Uani d 1 C C18 0.6303(13) 0.2449(12) 0.2451(10) 0.046(3) Uani d 1 H H18 0.672498 0.299976 0.243800 0.055 Uiso calc 1 S S18 0.6267(4) 0.1398(3) 0.1820(3) 0.0563(10) Uani d 1 C C19 0.5444(14) 0.3062(10) 0.3615(10) 0.040(3) Uani d 1 O O19 0.5943(9) 0.3850(7) 0.3784(7) 0.044(2) Uani d 1 N N21 0.4684(11) 0.2748(8) 0.3957(8) 0.040(3) Uani d 1 C C21 0.4435(13) 0.3284(10) 0.4697(10) 0.040(3) Uani d 1 H H21 0.516896 0.353967 0.518149 0.048 Uiso calc 1 C C22 0.3617(13) 0.4123(11) 0.4274(10) 0.041(3) Uani d 1 H H22 0.393244 0.451795 0.388277 0.049 Uiso calc 1 C C23 0.3523(15) 0.4753(13) 0.5069(12) 0.056(4) Uani d 1 H H23A 0.430084 0.490539 0.554116 0.068 Uiso calc 1 H H23B 0.313730 0.439098 0.541965 0.068 Uiso calc 1 C C24 0.2396(16) 0.3767(13) 0.3569(12) 0.059(4) Uani d 1 H H24A 0.246746 0.336322 0.306197 0.088 Uiso calc 1 H H24B 0.204914 0.340314 0.394040 0.088 Uiso calc 1 H H24C 0.191447 0.431522 0.326644 0.088 Uiso calc 1 C C25 0.286(2) 0.5702(16) 0.4696(17) 0.087(7) Uani d 1 H H25A 0.284080 0.606295 0.524847 0.131 Uiso calc 1 H H25B 0.324820 0.607603 0.436303 0.131 Uiso calc 1 H H25C 0.208268 0.556074 0.424132 0.131 Uiso calc 1 C C26 0.4010(12) 0.2533(10) 0.5192(9) 0.039(3) Uani d 1 N N27 0.3622(11) 0.1725(8) 0.4758(8) 0.039(3) Uani d 1 C C27 0.3144(17) 0.1153(10) 0.5387(11) 0.051(4) Uani d 1 H H27 0.345064 0.049129 0.548121 0.062 Uiso calc 1 C C28 0.3660(14) 0.1724(13) 0.6366(10) 0.054(4) Uani d 1 H H28 0.309711 0.179072 0.667607 0.065 Uiso calc 1 O O28 0.3949(10) 0.2671(8) 0.6061(7) 0.049(3) Uani d 1 C C29 0.4807(18) 0.1301(16) 0.7089(13) 0.076(6) Uani d 1 H H29A 0.466735 0.067816 0.731357 0.115 Uiso calc 1 H H29B 0.533353 0.123079 0.676125 0.115 Uiso calc 1 H H29C 0.514110 0.172623 0.764840 0.115 Uiso calc 1 C C30 0.1888(15) 0.1142(10) 0.4939(10) 0.044(4) Uani d 1 O O30 0.1311(11) 0.1716(11) 0.5180(10) 0.078(4) Uani d 1 N N31 0.1424(13) 0.0468(9) 0.4258(9) 0.048(3) Uani d 1 H H31 0.188330 0.011267 0.408942 0.058 Uiso calc 1 C C31 0.0166(19) 0.0289(13) 0.3770(13) 0.065(3) Uani d 1 H H31A -0.023164 0.072650 0.406154 0.078 Uiso calc 1 C C32 -0.016(2) -0.0747(15) 0.3904(14) 0.072(3) Uani d 1 H H32 0.016286 -0.117949 0.354825 0.086 Uiso calc 1 C C33 0.036(2) -0.0998(17) 0.4974(16) 0.091(5) Uani d 1 H H33A 0.015809 -0.165051 0.506452 0.137 Uiso calc 1 H H33B 0.119235 -0.094131 0.521306 0.137 Uiso calc 1 H H33C 0.007494 -0.056315 0.533786 0.137 Uiso calc 1 C C34 -0.150(2) -0.0838(15) 0.3432(15) 0.076(4) Uani d 1 H H34A -0.177558 -0.066502 0.274273 0.114 Uiso calc 1 H H34B -0.171651 -0.149302 0.349374 0.114 Uiso calc 1 H H34C -0.183188 -0.041099 0.376663 0.114 Uiso calc 1 C C35 -0.0212(15) 0.0542(12) 0.2681(10) 0.047(4) Uani d 1 H H35A 0.030705 0.022428 0.242793 0.056 Uiso calc 1 H H35B -0.098598 0.028412 0.232277 0.056 Uiso calc 1 C C36 -0.0227(11) 0.1593(13) 0.2469(9) 0.040(3) Uani d 1 N N37 0.0107(10) 0.1989(9) 0.1822(8) 0.036(3) Uani d 1 C C37 -0.0086(11) 0.2967(10) 0.1787(9) 0.035(3) Uani d 1 C C38 -0.0570(14) 0.3301(12) 0.2402(10) 0.045(3) Uani d 1 H H38 -0.076508 0.394391 0.244998 0.054 Uiso calc 1 S S38 -0.0766(3) 0.2395(3) 0.3060(3) 0.0486(9) Uani d 1 C C39 0.0311(12) 0.3528(9) 0.1117(9) 0.035(3) Uani d 1 O O39 0.0090(9) 0.4402(7) 0.1006(7) 0.044(2) Uani d 1 C C40 0.2614(13) 0.0290(9) 0.2524(10) 0.036(3) Uani d 1 O O41 0.2494(8) 0.1086(7) 0.2098(7) 0.042(2) Uani d 1 O O42 0.3421(9) 0.0208(8) 0.3400(7) 0.046(2) Uani d 1 O O43 0.2008(12) -0.0433(7) 0.2117(8) 0.059(3) Uani d 1 O O44 0.0360(10) 0.0283(7) 0.0679(7) 0.046(2) Uani d 1 O O45 0.2544(11) -0.0391(11) -0.2914(9) 0.068(3) Uani d 1 H H44A 0.019350 0.017270 0.010070 0.082 Uiso d 1 H H44B 0.098730 -0.002375 0.100750 0.082 Uiso d 1 H H45A 0.283640 -0.016565 -0.229053 0.082 Uiso d 1 H H45B 0.296765 -0.067455 -0.317890 0.082 Uiso d 1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Cu1 0.0348(9) 0.0274(8) 0.0452(8) -0.0008(7) 0.0246(7) -0.0012(6) Cu2 0.0380(9) 0.0357(10) 0.0397(8) 0.0003(7) 0.0185(7) -0.0011(6) N1 0.042(8) 0.018(5) 0.046(6) 0.003(4) 0.024(6) 0.002(4) C1 0.025(7) 0.026(6) 0.039(6) 0.000(5) 0.013(6) 0.002(5) C2 0.033(8) 0.034(7) 0.040(6) 0.000(6) 0.016(6) -0.008(5) C3 0.043(9) 0.039(8) 0.053(8) -0.005(7) 0.027(7) -0.003(6) C4 0.029(8) 0.049(9) 0.050(8) 0.001(7) -0.004(7) 0.004(6) C5 0.080(14) 0.050(10) 0.068(10) -0.027(9) 0.044(10) 0.004(8) C6 0.023(7) 0.030(7) 0.047(7) -0.001(5) 0.015(6) 0.002(5) N7 0.035(6) 0.031(6) 0.035(5) -0.004(5) 0.025(5) 0.000(4) C7 0.022(7) 0.038(7) 0.051(7) -0.002(6) 0.014(7) -0.002(6) C8 0.041(8) 0.043(8) 0.039(6) 0.005(6) 0.024(6) 0.002(5) O8 0.049(6) 0.032(5) 0.046(5) -0.002(4) 0.032(5) 0.001(4) C9 0.064(10) 0.045(8) 0.046(7) -0.001(9) 0.013(7) 0.006(7) C10 0.028(7) 0.030(7) 0.045(7) -0.001(6) 0.012(6) -0.008(5) O10 0.060(7) 0.070(7) 0.047(5) 0.032(6) 0.031(6) 0.000(5) N11 0.037(7) 0.033(6) 0.041(5) 0.015(5) 0.021(5) 0.001(4) C11 0.030(6) 0.041(5) 0.059(5) 0.006(4) 0.024(5) -0.009(4) C12 0.036(5) 0.046(5) 0.066(5) 0.007(4) 0.020(5) -0.009(4) C13 0.047(7) 0.046(7) 0.079(7) 0.012(6) 0.020(6) -0.012(6) C14 0.051(8) 0.056(7) 0.080(8) 0.006(7) 0.005(7) -0.010(6) C15 0.035(8) 0.051(9) 0.035(6) 0.011(6) 0.011(6) 0.002(6) C16 0.021(7) 0.039(7) 0.039(7) 0.004(6) -0.002(6) -0.005(5) N17 0.028(6) 0.044(7) 0.036(5) 0.002(6) 0.015(5) 0.001(5) C17 0.035(8) 0.026(7) 0.045(7) -0.001(6) 0.018(6) 0.006(5) C18 0.034(8) 0.056(10) 0.050(7) -0.003(7) 0.021(7) -0.002(7) S18 0.056(2) 0.054(2) 0.079(2) -0.0084(19) 0.048(2) -0.017(2) C19 0.047(9) 0.035(8) 0.042(7) 0.004(6) 0.020(7) 0.007(5) O19 0.044(6) 0.035(5) 0.063(6) -0.013(5) 0.030(5) -0.010(4) N21 0.046(8) 0.036(6) 0.044(6) -0.005(5) 0.025(6) 0.001(5) C21 0.045(9) 0.034(7) 0.050(7) 0.004(6) 0.027(7) -0.011(6) C22 0.036(8) 0.041(8) 0.048(7) -0.005(6) 0.019(7) -0.010(6) C23 0.042(10) 0.055(10) 0.068(9) 0.007(8) 0.018(8) -0.025(8) C24 0.044(11) 0.056(10) 0.060(9) -0.002(8) 0.002(8) -0.009(7) C25 0.090(17) 0.065(13) 0.106(15) 0.009(12) 0.037(14) -0.038(11) C26 0.041(8) 0.034(7) 0.045(7) 0.001(6) 0.022(7) -0.010(5) N27 0.053(7) 0.032(6) 0.044(5) 0.001(6) 0.032(6) -0.008(5) C27 0.090(14) 0.022(7) 0.057(8) 0.004(7) 0.044(10) -0.003(6) C28 0.054(10) 0.071(12) 0.039(7) -0.014(9) 0.020(7) -0.003(7) O28 0.062(7) 0.046(6) 0.047(5) -0.007(5) 0.029(6) -0.005(4) C29 0.071(14) 0.077(14) 0.058(10) -0.015(11) 0.002(10) 0.007(9) C30 0.066(11) 0.040(8) 0.038(7) -0.003(7) 0.033(8) 0.003(5) O30 0.058(8) 0.084(10) 0.091(8) 0.000(7) 0.027(7) -0.048(8) N31 0.061(9) 0.035(7) 0.053(6) -0.001(6) 0.028(7) -0.004(5) C31 0.090(9) 0.051(7) 0.069(6) -0.027(6) 0.046(7) 0.004(5) C32 0.094(9) 0.056(6) 0.074(6) -0.028(6) 0.043(7) 0.005(5) C33 0.109(11) 0.070(8) 0.086(8) -0.029(8) 0.028(9) 0.008(7) C34 0.094(10) 0.063(8) 0.082(8) -0.033(8) 0.046(8) 0.005(7) C35 0.053(10) 0.048(9) 0.047(7) -0.014(7) 0.029(8) -0.002(6) C36 0.026(7) 0.048(8) 0.046(6) -0.006(7) 0.012(6) 0.006(7) N37 0.019(6) 0.055(7) 0.032(5) 0.003(5) 0.006(5) -0.009(4) C37 0.014(7) 0.046(8) 0.035(6) 0.004(5) 0.001(6) -0.006(5) C38 0.039(9) 0.050(9) 0.042(7) 0.011(7) 0.012(7) -0.006(6) S38 0.049(2) 0.057(2) 0.053(2) -0.0045(19) 0.035(2) -0.0059(17) C39 0.031(8) 0.032(7) 0.039(6) 0.006(6) 0.012(6) -0.007(5) O39 0.051(7) 0.039(6) 0.051(5) 0.012(5) 0.031(5) 0.003(4) C40 0.045(9) 0.019(6) 0.055(7) 0.000(5) 0.031(7) 0.001(5) O41 0.035(6) 0.038(6) 0.054(5) 0.000(4) 0.020(5) -0.002(4) O42 0.045(7) 0.046(6) 0.049(5) -0.011(5) 0.021(5) 0.005(4) O43 0.071(9) 0.027(6) 0.072(7) -0.005(5) 0.021(6) 0.001(5) O44 0.044(7) 0.044(6) 0.051(5) -0.010(5) 0.019(5) -0.009(4) O45 0.061(9) 0.074(9) 0.073(7) 0.012(7) 0.030(7) -0.016(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 N1 Cu1 O44 159.2(5) N1 Cu1 N7 81.6(5) O44 Cu1 N7 98.5(4) N1 Cu1 N37 80.6(5) O44 Cu1 N37 96.5(5) N7 Cu1 N37 161.6(5) N1 Cu1 O41 113.2(4) O44 Cu1 O41 87.4(4) N7 Cu1 O41 97.3(4) N37 Cu1 O41 93.9(4) O42 Cu2 N21 176.4(4) O42 Cu2 N27 94.8(5) N21 Cu2 N27 81.5(5) O42 Cu2 N17 102.0(5) N21 Cu2 N17 81.6(5) N27 Cu2 N17 157.4(5) O42 Cu2 O41 59.3(4) N21 Cu2 O41 122.2(4) N27 Cu2 O41 115.5(4) N17 Cu2 O41 86.3(4) O42 Cu2 C40 30.1(4) N21 Cu2 C40 151.3(5) N27 Cu2 C40 107.0(5) N17 Cu2 C40 95.0(4) O41 Cu2 C40 29.2(4) C39 N1 C1 121.8(11) C39 N1 Cu1 120.1(9) C1 N1 Cu1 117.2(8) N1 C1 C6 105.2(10) N1 C1 C2 111.8(10) C6 C1 C2 114.6(11) N1 C1 H1 108.3 C6 C1 H1 108.3 C2 C1 H1 108.3 C3 C2 C4 115.2(13) C3 C2 C1 113.3(11) C4 C2 C1 108.6(11) C3 C2 H2 106.4 C4 C2 H2 106.4 C1 C2 H2 106.4 C2 C3 C5 111.5(12) C2 C3 H3A 109.3 C5 C3 H3A 109.3 C2 C3 H3B 109.3 C5 C3 H3B 109.3 H3A C3 H3B 108.0 C2 C4 H4A 109.5 C2 C4 H4B 109.5 H4A C4 H4B 109.5 C2 C4 H4C 109.5 H4A C4 H4C 109.5 H4B C4 H4C 109.5 C3 C5 H5A 109.5 C3 C5 H5B 109.5 H5A C5 H5B 109.5 C3 C5 H5C 109.5 H5A C5 H5C 109.5 H5B C5 H5C 109.5 N7 C6 O8 120.0(12) N7 C6 C1 122.5(11) O8 C6 C1 117.5(11) C6 N7 C7 105.4(10) C6 N7 Cu1 112.0(9) C7 N7 Cu1 141.3(9) N7 C7 C8 104.8(11) N7 C7 C10 114.4(11) C8 C7 C10 113.6(11) N7 C7 H7 107.9 C8 C7 H7 107.9 C10 C7 H7 107.9 O8 C8 C9 109.3(12) O8 C8 C7 103.5(9) C9 C8 C7 115.6(13) O8 C8 H8 109.4 C9 C8 H8 109.4 C7 C8 H8 109.4 C6 O8 C8 105.0(10) C8 C9 H9A 109.5 C8 C9 H9B 109.5 H9A C9 H9B 109.5 C8 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 O10 C10 N11 124.3(13) O10 C10 C7 116.9(12) N11 C10 C7 118.6(12) C10 N11 C11 119.5(11) C10 N11 H11 120.3 C11 N11 H11 120.3 N11 C11 C15 109.5(11) N11 C11 C12 114.2(12) C15 C11 C12 108.6(13) N11 C11 H11A 108.1 C15 C11 H11A 108.1 C12 C11 H11A 108.1 C14 C12 C11 114.7(14) C14 C12 C13 111.4(14) C11 C12 C13 108.5(13) C14 C12 H12 107.3 C11 C12 H12 107.3 C13 C12 H12 107.3 C12 C13 H13A 109.5 C12 C13 H13B 109.5 H13A C13 H13B 109.5 C12 C13 H13C 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C12 C14 H14A 109.5 C12 C14 H14B 109.5 H14A C14 H14B 109.5 C12 C14 H14C 109.5 H14A C14 H14C 109.5 H14B C14 H14C 109.5 C16 C15 C11 115.1(12) C16 C15 H15A 108.5 C11 C15 H15A 108.5 C16 C15 H15B 108.5 C11 C15 H15B 108.5 H15A C15 H15B 107.5 N17 C16 C15 126.8(13) N17 C16 S18 112.4(11) C15 C16 S18 120.8(10) C16 N17 C17 112.9(11) C16 N17 Cu2 137.7(11) C17 N17 Cu2 109.3(8) C18 C17 N17 114.8(13) C18 C17 C19 127.9(14) N17 C17 C19 117.4(11) C17 C18 S18 109.5(12) C17 C18 H18 125.3 S18 C18 H18 125.3 C18 S18 C16 90.4(7) O19 C19 N21 127.1(13) O19 C19 C17 121.4(13) N21 C19 C17 111.5(12) C19 N21 C21 121.3(12) C19 N21 Cu2 120.0(10) C21 N21 Cu2 117.9(9) N21 C21 C26 103.5(11) N21 C21 C22 113.4(12) C26 C21 C22 115.0(12) N21 C21 H21 108.2 C26 C21 H21 108.2 C22 C21 H21 108.2 C23 C22 C21 112.1(12) C23 C22 C24 110.3(13) C21 C22 C24 111.3(13) C23 C22 H22 107.7 C21 C22 H22 107.7 C24 C22 H22 107.7 C22 C23 C25 114.6(15) C22 C23 H23A 108.6 C25 C23 H23A 108.6 C22 C23 H23B 108.6 C25 C23 H23B 108.6 H23A C23 H23B 107.6 C22 C24 H24A 109.5 C22 C24 H24B 109.5 H24A C24 H24B 109.5 C22 C24 H24C 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C23 C25 H25A 109.5 C23 C25 H25B 109.5 H25A C25 H25B 109.5 C23 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 N27 C26 O28 116.8(12) N27 C26 C21 120.4(11) O28 C26 C21 122.7(12) C26 N27 C27 108.5(10) C26 N27 Cu2 113.3(9) C27 N27 Cu2 136.8(9) C30 C27 N27 110.5(13) C30 C27 C28 114.3(13) N27 C27 C28 100.4(12) C30 C27 H27 110.4 N27 C27 H27 110.4 C28 C27 H27 110.4 O28 C28 C29 106.0(13) O28 C28 C27 103.6(10) C29 C28 C27 112.7(16) O28 C28 H28 111.4 C29 C28 H28 111.4 C27 C28 H28 111.4 C26 O28 C28 106.2(11) C28 C29 H29A 109.5 C28 C29 H29B 109.5 H29A C29 H29B 109.5 C28 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 O30 C30 N31 123.0(16) O30 C30 C27 121.7(13) N31 C30 C27 115.3(14) C30 N31 C31 123.7(15) C30 N31 H31 118.2 C31 N31 H31 118.2 N31 C31 C35 107.8(13) N31 C31 C32 112.7(18) C35 C31 C32 111.3(15) N31 C31 H31A 108.3 C35 C31 H31A 108.3 C32 C31 H31A 108.3 C33 C32 C31 109.0(16) C33 C32 C34 114.0(18) C31 C32 C34 108.6(18) C33 C32 H32 108.4 C31 C32 H32 108.4 C34 C32 H32 108.4 C32 C33 H33A 109.5 C32 C33 H33B 109.5 H33A C33 H33B 109.5 C32 C33 H33C 109.5 H33A C33 H33C 109.5 H33B C33 H33C 109.5 C32 C34 H34A 109.5 C32 C34 H34B 109.5 H34A C34 H34B 109.5 C32 C34 H34C 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 C36 C35 C31 114.8(13) C36 C35 H35A 108.6 C31 C35 H35A 108.6 C36 C35 H35B 108.6 C31 C35 H35B 108.6 H35A C35 H35B 107.5 N37 C36 C35 125.8(14) N37 C36 S38 113.7(13) C35 C36 S38 120.4(10) C36 N37 C37 110.0(12) C36 N37 Cu1 139.9(11) C37 N37 Cu1 110.0(9) C38 C37 N37 115.5(13) C38 C37 C39 128.2(13) N37 C37 C39 116.2(11) C37 C38 S38 109.7(12) C37 C38 H38 125.1 S38 C38 H38 125.1 C38 S38 C36 91.0(7) O39 C39 N1 128.9(13) O39 C39 C37 118.9(11) N1 C39 C37 112.2(11) O41 C40 O43 122.2(14) O41 C40 O42 118.1(12) O43 C40 O42 119.6(12) O41 C40 Cu2 70.7(8) O43 C40 Cu2 167.0(11) O42 C40 Cu2 47.4(6) C40 O41 Cu1 126.3(9) C40 O41 Cu2 80.1(8) Cu1 O41 Cu2 145.9(5) C40 O42 Cu2 102.5(8) Cu1 O44 H44A 106.1(9) Cu1 O44 H44B 101.5(8) H44A O44 H44B 107.6(12) H45A O45 H45B 122.6(15) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Cu1 N1 1.944(10) Cu1 O44 1.971(10) Cu1 N7 2.043(9) Cu1 N37 2.061(10) Cu1 O41 2.236(10) Cu2 O42 1.913(10) Cu2 N21 1.930(12) Cu2 N27 1.971(10) Cu2 N17 2.052(10) Cu2 O41 2.430(10) Cu2 C40 2.536(14) N1 C39 1.282(17) N1 C1 1.460(16) C1 C6 1.508(18) C1 C2 1.546(18) C1 H1 0.9900 C2 C3 1.455(19) C2 C4 1.53(2) C2 H2 0.9900 C3 C5 1.55(2) C3 H3A 0.9800 C3 H3B 0.9800 C4 H4A 0.9700 C4 H4B 0.9700 C4 H4C 0.9700 C5 H5A 0.9700 C5 H5B 0.9700 C5 H5C 0.9700 C6 N7 1.253(18) C6 O8 1.326(15) N7 C7 1.473(17) C7 C8 1.500(19) C7 C10 1.549(19) C7 H7 0.9900 C8 O8 1.459(17) C8 C9 1.49(2) C8 H8 0.9900 C9 H9A 0.9700 C9 H9B 0.9700 C9 H9C 0.9700 C10 O10 1.222(16) C10 N11 1.316(17) N11 C11 1.470(18) N11 H11 0.8700 C11 C15 1.529(19) C11 C12 1.56(2) C11 H11A 0.9900 C12 C14 1.50(2) C12 C13 1.56(2) C12 H12 0.9900 C13 H13A 0.9700 C13 H13B 0.9700 C13 H13C 0.9700 C14 H14A 0.9700 C14 H14B 0.9700 C14 H14C 0.9700 C15 C16 1.49(2) C15 H15A 0.9800 C15 H15B 0.9800 C16 N17 1.281(17) C16 S18 1.737(15) N17 C17 1.404(19) C17 C18 1.331(19) C17 C19 1.470(19) C18 S18 1.730(16) C18 H18 0.9400 C19 O19 1.243(18) C19 N21 1.323(19) N21 C21 1.458(17) C21 C26 1.49(2) C21 C22 1.52(2) C21 H21 0.9900 C22 C23 1.509(19) C22 C24 1.57(2) C22 H22 0.9900 C23 C25 1.55(3) C23 H23A 0.9800 C23 H23B 0.9800 C24 H24A 0.9700 C24 H24B 0.9700 C24 H24C 0.9700 C25 H25A 0.9700 C25 H25B 0.9700 C25 H25C 0.9700 C26 N27 1.296(18) C26 O28 1.330(15) N27 C27 1.519(19) C27 C30 1.46(3) C27 C28 1.55(2) C27 H27 0.9900 C28 O28 1.49(2) C28 C29 1.54(3) C28 H28 0.9900 C29 H29A 0.9700 C29 H29B 0.9700 C29 H29C 0.9700 C30 O30 1.227(18) C30 N31 1.335(19) N31 C31 1.49(3) N31 H31 0.8700 C31 C35 1.53(2) C31 C32 1.54(2) C31 H31A 0.9900 C32 C33 1.50(3) C32 C34 1.56(3) C32 H32 0.9900 C33 H33A 0.9700 C33 H33B 0.9700 C33 H33C 0.9700 C34 H34A 0.9700 C34 H34B 0.9700 C34 H34C 0.9700 C35 C36 1.50(2) C35 H35A 0.9800 C35 H35B 0.9800 C36 N37 1.309(17) C36 S38 1.716(16) N37 C37 1.383(18) C37 C38 1.36(2) C37 C39 1.49(2) C38 S38 1.671(17) C38 H38 0.9400 C39 O39 1.248(17) C40 O41 1.256(17) C40 O43 1.267(18) C40 O42 1.302(17) O44 H44A 0.811(9) O44 H44B 0.863(11) O45 H45A 0.905(12) O45 H45B 0.871(12) 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 C1 H1 O44 2 0.99 2.42 3.283(16) 144.8 C7 H7 O39 2_545 0.99 2.42 3.330(17) 152.7 N11 H11 O41 . 0.87 2.24 3.090(14) 166.3 C15 H15A O42 . 0.98 2.40 3.289(17) 150.1 C18 H18 O45 2_655 0.94 2.42 3.30(2) 154.9 C27 H27 O19 2_646 0.99 2.52 3.472(18) 160.7 N31 H31 O42 . 0.87 2.53 3.259(17) 142.2 C31 H31A S38 . 0.99 2.70 3.19(2) 110.6 C35 H35A O43 . 0.98 2.54 3.50(2) 166.9 C35 H35A O44 . 0.98 2.62 3.333(16) 130.1 O44 H44A O39 2_545 0.811(9) 1.872(9) 2.633(13) 155.9(8) O44 H44B O41 . 0.863(11) 2.492(10) 2.913(14) 110.8(7) O44 H44B O43 . 0.863(11) 1.739(12) 2.527(16) 150.7(8) O45 H45A O10 . 0.905(12) 1.965(10) 2.870(16) 179.1(11) O45 H45B O19 2_645 0.871(12) 2.024(10) 2.890(16) 171.9(10) C1 H1 O44 2 0.99 2.42 3.283(16) 144.8 C2 H2 O39 . 0.99 2.66 3.256(17) 118.9 C7 H7 O39 2_545 0.99 2.42 3.330(17) 152.7 N11 H11 O41 . 0.87 2.24 3.090(14) 166.3 C15 H15A O42 . 0.98 2.40 3.289(17) 150.1 C18 H18 O45 2_655 0.94 2.42 3.30(2) 154.9 C27 H27 O19 2_646 0.99 2.52 3.472(18) 160.7 N31 H31 O42 . 0.87 2.53 3.259(17) 142.2 C31 H31A S38 . 0.99 2.70 3.19(2) 110.6 C35 H35A O43 . 0.98 2.54 3.50(2) 166.9 C35 H35A O44 . 0.98 2.62 3.333(16) 130.1 O44 H44A O39 2_545 0.811(9) 1.872(9) 2.633(13) 155.9(8) O44 H44B O41 . 0.863(11) 2.492(10) 2.913(14) 110.8(7) O44 H44B O43 . 0.863(11) 1.739(12) 2.527(16) 150.7(8) O45 H45A O10 . 0.905(12) 1.965(10) 2.870(16) 179.1(11) O45 H45B O19 2_645 0.871(12) 2.024(10) 2.890(16) 171.9(10) 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 C39 N1 C1 C6 -160.9(12) Cu1 N1 C1 C6 8.3(13) C39 N1 C1 C2 74.2(16) Cu1 N1 C1 C2 -116.6(10) N1 C1 C2 C3 -161.0(11) C6 C1 C2 C3 79.4(14) N1 C1 C2 C4 69.7(14) C6 C1 C2 C4 -49.9(14) C4 C2 C3 C5 -63.8(17) C1 C2 C3 C5 170.3(13) N1 C1 C6 N7 -14.1(17) C2 C1 C6 N7 109.1(14) N1 C1 C6 O8 166.4(11) C2 C1 C6 O8 -70.4(15) O8 C6 N7 C7 2.0(16) C1 C6 N7 C7 -177.5(11) O8 C6 N7 Cu1 -167.7(9) C1 C6 N7 Cu1 12.8(16) C6 N7 C7 C8 -8.4(14) Cu1 N7 C7 C8 156.3(11) C6 N7 C7 C10 116.7(13) Cu1 N7 C7 C10 -78.6(16) N7 C7 C8 O8 11.1(13) C10 C7 C8 O8 -114.5(12) N7 C7 C8 C9 -108.3(13) C10 C7 C8 C9 126.1(13) N7 C6 O8 C8 5.5(16) C1 C6 O8 C8 -175.0(11) C9 C8 O8 C6 113.7(12) C7 C8 O8 C6 -10.0(13) N7 C7 C10 O10 -155.0(12) C8 C7 C10 O10 -34.8(18) N7 C7 C10 N11 29.7(17) C8 C7 C10 N11 150.0(12) O10 C10 N11 C11 -3(2) C7 C10 N11 C11 171.6(12) C10 N11 C11 C15 151.0(13) C10 N11 C11 C12 -87.0(16) N11 C11 C12 C14 30.3(19) C15 C11 C12 C14 152.8(14) N11 C11 C12 C13 155.7(13) C15 C11 C12 C13 -81.8(15) N11 C11 C15 C16 -58.1(17) C12 C11 C15 C16 176.7(12) C11 C15 C16 N17 123.1(15) C11 C15 C16 S18 -56.2(16) C15 C16 N17 C17 178.9(12) S18 C16 N17 C17 -1.8(14) C15 C16 N17 Cu2 -3(2) S18 C16 N17 Cu2 176.3(8) C16 N17 C17 C18 1.1(17) Cu2 N17 C17 C18 -177.6(10) C16 N17 C17 C19 -177.4(12) Cu2 N17 C17 C19 4.0(14) N17 C17 C18 S18 0.2(16) C19 C17 C18 S18 178.4(12) C17 C18 S18 C16 -0.9(12) N17 C16 S18 C18 1.6(11) C15 C16 S18 C18 -179.0(12) C18 C17 C19 O19 -2(2) N17 C17 C19 O19 175.9(13) C18 C17 C19 N21 176.6(14) N17 C17 C19 N21 -5.2(18) O19 C19 N21 C21 -7(2) C17 C19 N21 C21 173.9(12) O19 C19 N21 Cu2 -177.2(12) C17 C19 N21 Cu2 4.0(16) C19 N21 C21 C26 -155.0(13) Cu2 N21 C21 C26 15.1(15) C19 N21 C21 C22 79.7(17) Cu2 N21 C21 C22 -110.3(12) N21 C21 C22 C23 -171.0(13) C26 C21 C22 C23 70.1(16) N21 C21 C22 C24 65.0(16) C26 C21 C22 C24 -53.9(16) C21 C22 C23 C25 170.7(16) C24 C22 C23 C25 -65(2) N21 C21 C26 N27 -20.4(19) C22 C21 C26 N27 103.9(15) N21 C21 C26 O28 163.3(13) C22 C21 C26 O28 -72.4(18) O28 C26 N27 C27 2.2(19) C21 C26 N27 C27 -174.4(13) O28 C26 N27 Cu2 -166.8(10) C21 C26 N27 Cu2 16.7(18) C26 N27 C27 C30 106.7(14) Cu2 N27 C27 C30 -88.1(17) C26 N27 C27 C28 -14.3(17) Cu2 N27 C27 C28 150.8(13) C30 C27 C28 O28 -98.3(14) N27 C27 C28 O28 20.0(16) C30 C27 C28 C29 147.6(14) N27 C27 C28 C29 -94.2(15) N27 C26 O28 C28 11.9(18) C21 C26 O28 C28 -171.6(13) C29 C28 O28 C26 99.0(14) C27 C28 O28 C26 -19.9(16) N27 C27 C30 O30 -95.4(16) C28 C27 C30 O30 17(2) N27 C27 C30 N31 84.6(15) C28 C27 C30 N31 -163.1(13) O30 C30 N31 C31 -5(2) C27 C30 N31 C31 175.3(13) C30 N31 C31 C35 114.3(16) C30 N31 C31 C32 -122.4(17) N31 C31 C32 C33 51(2) C35 C31 C32 C33 172.5(19) N31 C31 C32 C34 176.0(15) C35 C31 C32 C34 -63(2) N31 C31 C35 C36 -72.0(19) C32 C31 C35 C36 163.9(17) C31 C35 C36 N37 139.9(15) C31 C35 C36 S38 -42.7(19) C35 C36 N37 C37 176.8(13) S38 C36 N37 C37 -0.8(14) C35 C36 N37 Cu1 -7(2) S38 C36 N37 Cu1 175.4(9) C36 N37 C37 C38 -0.4(17) Cu1 N37 C37 C38 -177.8(10) C36 N37 C37 C39 176.9(11) Cu1 N37 C37 C39 -0.5(14) N37 C37 C38 S38 1.4(16) C39 C37 C38 S38 -175.5(11) C37 C38 S38 C36 -1.4(11) N37 C36 S38 C38 1.3(11) C35 C36 S38 C38 -176.4(12) C1 N1 C39 O39 -2(2) Cu1 N1 C39 O39 -171.1(12) C1 N1 C39 C37 178.9(11) Cu1 N1 C39 C37 10.0(15) C38 C37 C39 O39 -8(2) N37 C37 C39 O39 175.2(12) C38 C37 C39 N1 171.0(14) N37 C37 C39 N1 -5.8(17) O43 C40 O41 Cu1 25.4(19) O42 C40 O41 Cu1 -157.2(9) Cu2 C40 O41 Cu1 -156.1(8) O43 C40 O41 Cu2 -178.5(14) O42 C40 O41 Cu2 -1.1(11) O41 C40 O42 Cu2 1.5(14) O43 C40 O42 Cu2 178.9(12) _cod_database_fobs_code 2021734