#------------------------------------------------------------------------------ #$Date: 2025-03-27 03:35:29 +0200 (Thu, 27 Mar 2025) $ #$Revision: 298614 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/37/7063716.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7063716 loop_ _publ_author_name 'Basak, Swati' 'DAS, PRANJAL' 'Kuilya, Hemrupa' 'Choudhury, Diganta' 'Kalita, Apurba' _publ_section_title ; Electrocatalytic water oxidation activity of phenolate bridged dinuclear copper (II) complexes in alkaline phosphate buffer ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ00742A _journal_year 2025 _chemical_formula_moiety 'C28 H36 Cu2 N6 O8, 2(Cl O4), 2(C3 H7 N O)' _chemical_formula_sum 'C34 H50 Cl2 Cu2 N8 O18' _chemical_formula_weight 1056.816 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _audit_creation_date 2025-02-17 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2025-02-18 deposited with the CCDC. 2025-03-25 downloaded from the CCDC. ; _cell_angle_alpha 89.007(12) _cell_angle_beta 82.504(13) _cell_angle_gamma 76.151(14) _cell_formula_units_Z 1 _cell_length_a 9.710(5) _cell_length_b 10.172(5) _cell_length_c 11.173(5) _cell_measurement_reflns_used 1037 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 17.88 _cell_measurement_theta_min 2.18 _cell_volume 1062.2(9) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.9995 _diffrn_measured_fraction_theta_max 0.9914 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1594 _diffrn_reflns_av_unetI/netI 0.1442 _diffrn_reflns_Laue_measured_fraction_full 0.9995 _diffrn_reflns_Laue_measured_fraction_max 0.9914 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 26683 _diffrn_reflns_point_group_measured_fraction_full 0.9995 _diffrn_reflns_point_group_measured_fraction_max 0.9914 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 28.49 _diffrn_reflns_theta_min 2.06 _diffrn_source_current 22.0 _diffrn_source_power 0.88 _diffrn_source_voltage 40.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.213 _exptl_absorpt_correction_T_max 17.88 _exptl_absorpt_correction_T_min 2.18 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour 'metallic dark blue' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.652 _exptl_crystal_description block _exptl_crystal_F_000 547.415 _exptl_crystal_preparation Synthesis _exptl_crystal_recrystallization_method 'Slow evaporation in methanol' _exptl_crystal_size_max 0.6 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.2559 _refine_diff_density_min -1.3440 _refine_diff_density_rms 0.2992 _refine_ls_d_res_high 0.7450 _refine_ls_d_res_low 9.8753 _refine_ls_goodness_of_fit_ref 1.0070 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 41 _refine_ls_number_parameters 292 _refine_ls_number_reflns 5319 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0070 _refine_ls_R_factor_all 0.1318 _refine_ls_R_factor_gt 0.0597 _refine_ls_shift/su_max 0.0002 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1186 _refine_ls_wR_factor_ref 0.1526 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 12 _reflns_limit_h_min -12 _reflns_limit_k_max 13 _reflns_limit_k_min -13 _reflns_limit_l_max 14 _reflns_limit_l_min 0 _reflns_number_gt 3056 _reflns_number_total 5319 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL mo_SW_18_0m_a.res in P-1 New:P-1 CELL 0.71073 9.71 10.172 11.173 89.007 82.504 76.151 ZERR 1 0.005 0.005 0.005 0.012 0.013 0.014 LATT 1 SFAC C H Cl Cu N O UNIT 34 50 2 2 8 18 L.S. 5 PLAN 20 TEMP 0 CONF MORE -1 FMAP 2 ACTA BOND $H MERG 2 WGHT 0.057012 0 FVAR 0.573987 REM REM REM Cu 4 0.52452 0.37648 0.41913 11.00000 0.01524 0.01119 0.01252 = -0.00199 -0.00380 -0.00179 O1 6 0.41839 0.56658 0.43080 11.00000 0.01251 0.01262 0.01537 = -0.00322 -0.00245 -0.00168 O2 6 0.73651 0.41184 0.27848 11.00000 0.02131 0.01752 0.01623 = -0.00162 -0.00350 -0.00702 O3 6 0.84403 0.29859 0.10761 11.00000 0.01751 0.02571 0.02215 = -0.00623 0.00834 -0.00538 O4 6 0.30969 0.33816 0.55335 11.00000 0.02186 0.01629 0.03317 = -0.00049 0.00501 -0.00192 AFIX 3 H4c 2 0.24723 0.40827 0.53790 11.00000 -1.50000 H4d 2 0.34878 0.29604 0.48795 11.00000 -1.50000 AFIX 0 N3 5 0.48103 0.35160 0.24996 11.00000 0.01251 0.01253 0.00926 = -0.00218 -0.00020 -0.00192 AFIX 3 H3 2 0.41014 0.29684 0.25415 11.00000 -1.20000 AFIX 0 N1 5 0.61182 0.18311 0.42711 11.00000 0.01587 0.01370 0.01399 = 0.00089 -0.00329 -0.00152 N2 5 0.67781 -0.01884 0.50059 11.00000 0.02063 0.01074 0.01905 = 0.00380 -0.00163 -0.00372 AFIX 3 H2 2 0.69593 -0.08270 0.55185 11.00000 -1.20000 AFIX 0 C14 1 0.28876 0.59615 0.38913 11.00000 0.01425 0.01023 0.01687 = 0.00240 -0.00748 -0.00190 C13 1 0.16262 0.65942 0.45994 11.00000 0.02128 0.01697 0.01400 = -0.00492 -0.00012 -0.00147 AFIX 43 H13 2 0.16498 0.68756 0.53824 11.00000 -1.20000 AFIX 0 C12 1 0.03329 0.68072 0.41423 11.00000 0.01363 0.02742 0.02419 = -0.00411 0.00004 0.00093 AFIX 43 H12 2 -0.05086 0.72250 0.46240 11.00000 -1.20000 AFIX 0 C11 1 0.02809 0.64038 0.29747 11.00000 0.01690 0.02386 0.02920 = -0.00458 -0.01075 -0.00208 AFIX 43 H11 2 -0.05891 0.65538 0.26696 11.00000 -1.20000 AFIX 0 C10 1 0.15318 0.57782 0.22704 11.00000 0.02459 0.02094 0.01545 = 0.00191 -0.00715 -0.00591 AFIX 43 H10 2 0.14981 0.55035 0.14873 11.00000 -1.20000 AFIX 0 C9 1 0.28332 0.55515 0.27046 11.00000 0.01251 0.01036 0.01821 = 0.00014 -0.00216 -0.00070 C8 1 0.42042 0.48408 0.19631 11.00000 0.02149 0.01899 0.00941 = 0.00212 -0.00432 -0.00621 AFIX 23 H8a 2 0.48880 0.54015 0.19247 11.00000 -1.20000 H8b 2 0.40256 0.46984 0.11468 11.00000 -1.20000 AFIX 0 C5 1 0.61274 0.27781 0.17496 11.00000 0.01936 0.01582 0.00842 = -0.00124 -0.00162 -0.00441 AFIX 13 H5 2 0.59789 0.28881 0.08992 11.00000 -1.20000 AFIX 0 C6 1 0.73497 0.33885 0.19500 11.00000 0.01674 0.01100 0.02114 = 0.00642 -0.00123 -0.00212 C7 1 0.96704 0.35308 0.11482 11.00000 0.01889 0.02828 0.04112 = 0.00484 0.00081 -0.00983 AFIX 137 H7a 2 0.93829 0.45020 0.11626 11.00000 -1.50000 H7b 2 1.00759 0.32229 0.18716 11.00000 -1.50000 H7c 2 1.03704 0.32298 0.04585 11.00000 -1.50000 AFIX 0 C4 1 0.64472 0.12704 0.20293 11.00000 0.01606 0.01059 0.01786 = -0.00563 -0.00099 -0.00251 AFIX 23 H4a 2 0.57088 0.08986 0.17563 11.00000 -1.20000 H4b 2 0.73474 0.08328 0.15585 11.00000 -1.20000 AFIX 0 C3 1 0.65384 0.09026 0.33193 11.00000 0.00897 0.01328 0.01394 = -0.00194 0.00064 -0.00357 C2 1 0.69596 -0.03420 0.37752 11.00000 0.01757 0.01456 0.01678 = -0.00122 0.00020 -0.00024 AFIX 43 H2a 2 0.73067 -0.11499 0.33389 11.00000 -1.20000 AFIX 0 C1 1 0.62726 0.11228 0.52675 11.00000 0.01603 0.01606 0.01492 = 0.00056 -0.00358 -0.00520 AFIX 43 H1 2 0.60573 0.14906 0.60450 11.00000 -1.20000 AFIX 0 Cl1 3 0.64639 0.75456 0.10148 11.00000 0.02141 0.01824 0.01558 = -0.00007 -0.00293 -0.00690 O5 6 0.58114 0.74626 0.22367 11.00000 0.04208 0.03466 0.01043 = -0.00301 0.00502 -0.01345 O6 6 0.70034 0.62093 0.05120 11.00000 0.04732 0.02120 0.03391 = -0.01305 0.00265 -0.01027 O7 6 0.54086 0.83050 0.03305 11.00000 0.02850 0.05477 0.04029 = 0.02170 -0.01553 -0.00433 O8 6 0.76113 0.82026 0.09971 11.00000 0.02439 0.03115 0.04047 = -0.01119 0.00369 -0.01719 O9 6 0.28041 0.16960 0.28732 11.00000 0.02948 0.02202 0.02196 = 0.00348 -0.00804 -0.01255 N4 5 0.16456 0.02320 0.21700 11.00000 0.02743 0.02297 0.02076 = 0.00334 -0.00303 -0.00963 C15 1 0.05206 0.04276 0.31788 11.00000 0.02215 0.04147 0.03456 = -0.00150 0.00249 -0.01457 AFIX 137 H15a 2 0.05326 0.12129 0.36379 11.00000 -1.50000 H15b 2 -0.03876 0.05537 0.28853 11.00000 -1.50000 H15c 2 0.06691 -0.03538 0.36838 11.00000 -1.50000 AFIX 0 C16 1 0.16188 -0.07289 0.12320 11.00000 0.05495 0.04151 0.03489 = -0.00975 -0.00647 -0.02963 AFIX 137 H16a 2 0.23777 -0.07205 0.05906 11.00000 -1.50000 H16b 2 0.17446 -0.16206 0.15632 11.00000 -1.50000 H16c 2 0.07164 -0.04809 0.09221 11.00000 -1.50000 AFIX 0 C17 1 0.26654 0.08924 0.20971 11.00000 0.02357 0.02518 0.01647 = 0.00646 -0.00074 -0.00809 AFIX 43 H17 2 0.33367 0.07457 0.14090 11.00000 -1.20000 AFIX 0 HKLF 4 END Q1 1 0.305556 0.333333 0.65 11 0.05 1.26 Q2 1 0.527778 0.638889 0.275 11 0.05 1.08 Q3 1 0.5 0.083333 0.525 11 0.05 1.05 Q4 1 0.361111 0.027778 0.075 11 0.05 1.04 Q5 1 0.277778 0.555556 0.6 11 0.05 1.02 REM The information below was added by Olex2. REM REM R1 = 0.0597 for 3056 Fo > 4sig(Fo) and 0.1318 for all 5319 data REM 292 parameters refined using 0 restraints REM Highest difference peak 1.2559, deepest hole -1.3440 REM Mean Shift 0.0000, Max Shift 0.0002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1318 REM R1_gt = 0.0597 REM wR_ref = 0.1526 REM GOOF = 1.0070 REM Shift_max = 0.0002 REM Shift_mean = 0.0000 REM Reflections_all = 5319 REM Reflections_gt = 3056 REM Parameters = 292 REM Hole = -1.3440 REM Peak = 1.2559 REM Flack = n/a ; _cod_data_source_file d5nj00742a2.cif _cod_data_source_block Complex1 _cod_database_code 7063716 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups, All O(H,H) groups 2.a Riding coordinates: O4(H4c,H4d), N3(H3), N2(H2) 2.b Ternary CH refined with riding coordinates: C5(H5) 2.c Secondary CH2 refined with riding coordinates: C8(H8a,H8b), C4(H4a,H4b) 2.d Aromatic/amide H refined with riding coordinates: C13(H13), C12(H12), C11(H11), C10(H10), C2(H2a), C1(H1), C17(H17) 2.e Idealised Me refined as rotating group: C7(H7a,H7b,H7c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c) ; _iucr_refine_fcf_details ; data_Complex1_CCDC1 _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 9.710(5) _cell_length_b 10.172(5) _cell_length_c 11.173(5) _cell_angle_alpha 89.007(12) _cell_angle_beta 82.504(13) _cell_angle_gamma 76.151(14) _cell_volume 1062.2(9) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -12 -7 1 20.630 -91.621 66.206 64.607 o -12 -6 1 245.460 193.657 71.530 53.582 o -12 -6 2 16.320 -128.422 62.106 73.419 o -12 -5 1 188.970 150.597 106.946 24.546 o -12 -5 2 44.761 -42.617 72.488 53.871 o -12 -5 3 238.585 198.407 85.293 38.069 o -12 -4 1 155.385 140.640 91.864 33.271 o -12 -4 2 90.232 83.484 73.174 52.648 o -12 -4 3 316.183 356.572 94.031 30.802 o -12 -3 1 328.201 306.387 99.447 27.701 o -12 -3 2 208.671 283.186 90.619 33.761 o -12 -3 3 25.055 60.108 80.749 43.407 o -12 -2 1 133.555 125.408 89.057 35.461 o -12 -2 2 175.380 363.153 101.213 27.160 o -12 -2 3 13.162 92.664 81.459 42.650 o -12 -1 1 12.606 29.860 77.103 47.633 o -12 -1 2 0.502 161.848 90.677 34.406 o -12 -1 3 48.424 155.818 84.204 39.816 o -12 0 1 60.467 113.897 81.428 42.587 o -12 0 2 543.677 518.490 120.119 18.439 o -12 1 1 25.391 -37.231 77.232 47.475 o -11 -9 1 59.379 -100.029 73.270 52.706 o -11 -9 2 254.494 94.010 89.570 34.734 o -11 -8 1 40.692 49.228 52.093 104.130 o -11 -8 2 364.985 313.087 102.463 26.004 o -11 -8 3 221.106 276.907 88.648 35.204 o -11 -7 1 192.992 116.085 50.829 105.893 o -11 -7 2 238.103 110.545 64.717 65.673 o -11 -7 3 1075.560 1014.620 99.576 20.925 o -11 -7 4 18.158 -24.293 68.176 60.929 o -11 -6 1 220.709 155.209 57.344 82.890 o -11 -6 2 30.480 25.307 49.755 114.284 o -11 -6 3 9.567 -65.153 54.552 95.166 o -11 -6 4 52.225 3.351 64.618 67.761 o -11 -6 5 320.646 430.892 105.789 24.402 o -11 -5 1 2.223 -68.469 48.242 121.696 o -11 -5 2 14.233 80.972 62.929 71.442 o -11 -5 3 301.225 149.248 75.726 47.692 o -11 -5 4 206.870 177.735 88.907 35.267 o -11 -5 5 149.201 177.017 114.200 21.582 o -11 -4 1 135.817 10.991 52.545 101.518 o -11 -4 2 14.558 47.148 69.157 59.193 o -11 -4 3 702.383 758.477 103.352 22.893 o -11 -4 4 221.914 228.994 79.953 43.201 o -11 -4 5 17.713 -18.617 68.699 60.005 o -11 -4 6 11.815 -55.593 103.472 26.453 o -11 -3 1 88.029 52.352 59.045 80.801 o -11 -3 2 254.108 204.116 84.531 38.646 o -11 -3 3 63.567 -28.097 60.990 76.022 o -11 -3 4 1.874 11.112 70.351 57.224 o -11 -3 5 151.340 130.146 94.190 31.683 o -11 -3 6 23.992 144.106 99.782 28.408 o -11 -2 1 9.559 54.394 69.802 58.105 o -11 -2 2 94.794 147.236 81.947 41.920 o -11 -2 3 232.299 99.604 73.303 51.605 o -11 -2 4 366.110 286.023 83.603 38.461 o -11 -2 5 165.216 31.927 90.441 34.426 o -11 -2 6 31.420 -6.540 88.659 36.025 o -11 -1 1 1.193 -81.171 63.576 70.071 o -11 -1 2 38.508 3.548 74.587 50.889 o -11 -1 3 1.367 62.376 67.369 62.383 o -11 -1 4 884.800 1116.930 132.181 13.829 o -11 -1 5 386.139 348.389 144.463 13.282 o -11 0 1 54.560 -49.724 101.675 27.386 o -11 0 2 101.679 -59.680 69.292 58.804 o -11 0 3 243.192 264.105 79.898 42.996 o -11 0 4 682.770 718.376 106.819 21.822 o -11 0 5 104.576 24.466 77.199 47.366 o -11 1 1 68.646 115.855 72.562 53.556 o -11 1 2 33.742 76.430 77.563 47.020 o -11 1 3 293.753 387.941 98.224 28.346 o -11 1 4 88.031 97.072 74.577 50.678 o -11 2 1 466.645 321.017 147.667 12.659 o -11 2 2 166.590 113.399 93.725 31.980 o -11 2 3 97.828 147.610 84.355 39.566 o -11 2 4 193.096 225.894 122.821 18.608 o -11 3 1 16.292 30.924 88.775 35.931 o -11 3 2 24.119 -50.468 81.630 42.499 o -10 -10 1 12.746 -39.174 77.667 46.951 o -10 -10 2 167.157 191.766 69.977 56.682 o -10 -10 3 77.426 78.613 169.034 9.906 o -10 -9 1 92.604 86.049 55.853 90.022 o -10 -9 2 35.805 -20.041 51.117 108.315 o -10 -9 3 22.568 25.976 82.047 42.062 o -10 -9 4 367.265 448.830 91.219 32.087 o -10 -8 1 60.861 -15.731 42.047 159.714 o -10 -8 2 20.373 -74.430 45.223 138.449 o -10 -8 3 72.580 6.422 44.686 141.248 o -10 -8 4 1.294 -62.866 56.420 88.973 o -10 -8 5 58.474 66.239 79.519 44.705 o -10 -7 1 410.319 347.638 64.511 60.848 o -10 -7 2 37.194 -33.047 43.830 147.278 o -10 -7 3 21.871 -8.035 43.380 150.452 o -10 -7 4 9.960 -69.908 48.039 122.718 o -10 -7 5 73.141 88.306 55.921 89.998 o -10 -7 6 11.819 -67.009 75.638 49.503 o -10 -6 1 483.265 367.456 57.095 72.574 o -10 -6 2 257.036 184.655 46.375 121.715 o -10 -6 3 12.914 -82.447 45.013 139.766 o -10 -6 4 6.762 67.812 57.617 85.254 o -10 -6 5 583.316 558.408 92.258 29.545 o -10 -6 6 240.549 160.711 78.224 45.187 o -10 -6 7 159.507 130.683 130.582 16.539 o -10 -5 1 275.146 245.342 52.401 95.217 o -10 -5 2 491.722 543.139 87.746 33.160 o -10 -5 3 269.885 187.947 58.416 78.591 o -10 -5 4 689.386 549.507 171.193 9.241 o -10 -5 5 519.842 366.360 84.500 36.060 o -10 -5 6 281.185 196.740 93.745 31.482 o -10 -5 7 0.982 -88.287 70.968 56.235 o -10 -4 1 347.690 390.872 63.431 63.652 o -10 -4 2 7.435 -34.858 48.615 119.833 o -10 -4 3 119.452 117.198 64.524 67.287 o -10 -4 4 239.418 225.705 70.454 55.069 o -10 -4 5 25.500 67.739 90.337 34.684 o -10 -4 6 1.253 62.071 83.368 40.741 o -10 -4 7 4.125 -42.930 93.269 32.558 o -10 -3 1 69.697 42.221 53.838 97.314 o -10 -3 2 318.534 326.970 69.758 54.447 o -10 -3 3 2.686 33.975 57.031 87.062 o -10 -3 4 17.461 -109.352 55.008 93.587 o -10 -3 5 16.347 128.860 71.784 54.863 o -10 -3 6 60.810 159.348 118.102 20.264 o -10 -3 7 228.251 177.382 108.289 23.857 o -10 -2 1 55.794 21.129 49.393 115.790 o -10 -2 2 240.984 192.848 76.615 46.935 o -10 -2 3 59.849 24.631 52.213 103.602 o -10 -2 4 168.853 195.006 70.007 56.606 o -10 -2 5 210.498 131.264 84.628 38.947 o -10 -2 6 734.312 992.699 151.439 11.274 o -10 -2 7 20.536 -22.500 89.882 35.055 o -10 -1 1 0.698 6.750 52.252 103.735 o -10 -1 2 125.951 53.494 71.587 54.906 o -10 -1 3 20.135 22.289 52.712 101.878 o -10 -1 4 393.552 327.428 109.286 22.855 o -10 -1 5 251.891 207.553 78.406 44.742 o -10 -1 6 2.392 72.075 63.432 70.352 o -10 -1 7 106.132 7.197 73.404 52.394 o -10 0 1 111.266 126.314 70.972 55.741 o -10 0 2 97.159 122.284 65.350 65.761 o -10 0 3 713.610 657.822 171.237 9.168 o -10 0 4 108.329 126.152 70.146 57.068 o -10 0 5 383.140 283.855 85.241 36.954 o -10 0 6 1.911 13.177 70.700 56.661 o -10 0 7 34.025 52.041 84.330 39.796 o -10 1 1 806.204 795.466 109.284 20.177 o -10 1 2 201.281 81.172 71.330 54.756 o -10 1 3 816.502 1026.400 131.429 14.284 o -10 1 4 43.351 78.200 71.862 54.740 o -10 1 5 8.507 -59.442 59.334 80.446 o -10 1 6 8.839 -6.252 67.667 61.853 o -10 1 7 126.302 140.229 184.817 8.278 o -10 2 1 303.684 351.804 91.703 32.399 o -10 2 2 0.954 -94.537 62.389 72.764 o -10 2 3 219.662 301.437 93.814 31.472 o -10 2 4 98.944 172.478 78.814 45.235 o -10 2 5 512.656 608.661 161.989 10.411 o -10 2 6 30.589 68.239 84.934 39.228 o -10 3 1 70.008 -36.792 78.461 45.953 o -10 3 2 4.291 -27.653 70.166 57.528 o -10 3 3 297.375 156.070 95.697 30.254 o -10 3 4 5.859 22.439 72.443 53.963 o -10 3 5 29.055 185.561 79.632 44.513 o -10 4 1 23.300 32.515 76.961 47.800 o -10 4 2 338.096 363.134 101.868 26.304 o -10 4 3 99.405 132.735 86.471 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86.876 85.047 39.092 o 11 8 6 1.922 43.328 95.399 31.117 o 11 9 0 352.714 267.589 99.584 27.608 o 11 9 1 4.401 3.526 77.650 46.972 o 11 9 2 57.162 32.132 79.573 44.676 o 11 9 3 94.776 120.105 88.367 36.110 o 11 9 4 87.112 -21.115 87.793 36.694 o 11 9 5 103.012 19.371 108.867 23.860 o 12 -2 2 243.634 464.729 128.717 16.764 o 12 -1 0 94.237 -60.269 88.958 35.732 o 12 -1 1 8.356 90.346 94.098 31.971 o 12 -1 2 2.056 77.555 88.281 36.330 o 12 -1 3 35.259 120.205 113.985 21.777 o 12 -1 4 231.594 200.449 96.983 29.611 o 12 -1 5 19.108 -37.181 88.313 36.312 o 12 0 0 13.259 10.422 86.070 38.229 o 12 0 1 14.503 -14.615 66.433 64.171 o 12 0 2 232.264 132.948 84.649 38.828 o 12 0 3 684.264 522.366 105.234 22.904 o 12 0 4 475.615 319.868 94.563 29.733 o 12 0 5 157.126 155.212 90.726 34.079 o 12 0 6 21.353 80.084 80.661 43.495 o 12 1 0 60.885 130.267 85.038 39.041 o 12 1 1 42.703 69.743 85.297 38.881 o 12 1 2 417.265 414.823 91.929 31.418 o 12 1 3 419.032 490.263 104.973 24.297 o 12 1 4 15.738 -49.328 72.609 53.718 o 12 1 5 0.171 -47.207 74.609 50.880 o 12 1 6 14.566 31.268 87.208 37.234 o 12 1 7 55.808 -4.604 90.595 34.489 o 12 2 0 116.686 111.008 91.047 33.991 o 12 2 1 99.050 -134.755 71.761 54.848 o 12 2 2 47.356 14.219 81.198 42.930 o 12 2 3 252.917 248.950 92.594 32.260 o 12 2 4 4.494 -15.715 68.369 60.592 o 12 2 5 185.969 95.005 98.015 29.241 o 12 2 6 33.444 -28.265 88.488 36.163 o 12 2 7 54.902 32.837 128.454 17.157 o 12 3 0 43.318 -38.919 70.513 56.932 o 12 3 1 42.912 -94.981 65.330 66.317 o 12 3 2 9.090 -51.231 77.262 47.445 o 12 3 3 56.225 137.139 85.948 38.224 o 12 3 4 201.526 226.632 184.795 8.259 o 12 3 5 611.689 787.252 141.267 13.225 o 12 3 6 29.276 -2.530 91.394 33.903 o 12 3 7 106.346 62.935 103.392 26.427 o 12 4 0 305.561 408.655 106.747 24.062 o 12 4 1 63.711 -11.733 63.560 70.005 o 12 4 2 3.050 74.530 77.984 46.553 o 12 4 3 328.354 311.298 106.216 24.373 o 12 4 4 2.568 114.195 101.845 27.292 o 12 4 5 173.081 227.705 137.754 14.832 o 12 4 6 169.684 236.138 130.055 16.627 o 12 4 7 58.530 81.212 108.999 23.810 o 12 5 0 77.848 -10.038 66.927 63.108 o 12 5 1 664.043 602.893 97.771 25.970 o 12 5 2 447.920 727.375 137.459 14.271 o 12 5 3 89.499 132.695 91.968 33.347 o 12 5 4 202.222 124.916 104.593 25.652 o 12 5 5 7.694 29.847 95.424 31.101 o 12 5 6 6.050 92.621 89.041 35.705 o 12 6 0 92.682 -98.616 64.130 68.659 o 12 6 1 71.665 -74.905 72.087 54.424 o 12 6 2 107.729 252.184 101.277 27.402 o 12 6 3 62.319 40.520 96.666 30.278 o 12 6 4 19.807 65.390 89.121 35.641 o 12 6 5 120.947 91.498 91.831 33.427 o 12 6 6 447.876 379.425 131.785 15.775 o 12 7 0 452.614 388.779 88.478 33.585 o 12 7 1 27.739 -91.804 101.021 27.750 o 12 7 2 2.263 36.803 76.913 47.873 o 12 7 3 1.104 -42.363 82.344 41.770 o 12 7 4 230.785 274.432 105.497 25.008 o 12 7 5 87.066 109.512 106.129 25.081 o 12 8 1 47.038 -25.681 116.741 20.777 o 12 8 2 175.360 436.605 133.394 15.719 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_refinement_flags_posn Cu Cu 0.52452(6) 0.37648(6) 0.41913(5) 0.01301(17) Uani 1.000000 . O1 O 0.4184(3) 0.5666(3) 0.4308(3) 0.0136(7) Uani 1.000000 . O2 O 0.7365(3) 0.4118(3) 0.2785(3) 0.0178(7) Uani 1.000000 . O3 O 0.8440(4) 0.2986(3) 0.1076(3) 0.0227(8) Uani 1.000000 . O4 O 0.3097(4) 0.3382(3) 0.5533(3) 0.0250(8) Uani 1.000000 . H4c H 0.2472(4) 0.4083(3) 0.5379(3) 0.0375(13) Uiso 1.000000 R H4d H 0.3488(4) 0.2960(3) 0.4879(3) 0.0375(13) Uiso 1.000000 R N3 N 0.4810(4) 0.3516(4) 0.2500(3) 0.0117(8) Uani 1.000000 . H3 H 0.4101(4) 0.2968(4) 0.2542(3) 0.0140(10) Uiso 1.000000 R N1 N 0.6118(4) 0.1831(4) 0.4271(3) 0.0147(9) Uani 1.000000 . N2 N 0.6778(4) -0.0188(4) 0.5006(3) 0.0169(9) Uani 1.000000 . H2 H 0.6959(4) -0.0827(4) 0.5519(3) 0.0203(11) Uiso 1.000000 R C14 C 0.2888(5) 0.5962(4) 0.3891(4) 0.0135(10) Uani 1.000000 . C13 C 0.1626(5) 0.6594(5) 0.4599(4) 0.0181(11) Uani 1.000000 . H13 H 0.1650(5) 0.6876(5) 0.5382(4) 0.0217(13) Uiso 1.000000 R C12 C 0.0333(5) 0.6807(5) 0.4142(5) 0.0229(12) Uani 1.000000 . H12 H -0.0509(5) 0.7225(5) 0.4624(5) 0.0275(14) Uiso 1.000000 R C11 C 0.0281(5) 0.6404(5) 0.2975(5) 0.0230(12) Uani 1.000000 . H11 H -0.0589(5) 0.6554(5) 0.2670(5) 0.0276(14) Uiso 1.000000 R C10 C 0.1532(5) 0.5778(5) 0.2270(4) 0.0199(11) Uani 1.000000 . H10 H 0.1498(5) 0.5503(5) 0.1487(4) 0.0238(13) Uiso 1.000000 R C9 C 0.2833(5) 0.5551(4) 0.2705(4) 0.0140(10) Uani 1.000000 . C8 C 0.4204(5) 0.4841(5) 0.1963(4) 0.0162(10) Uani 1.000000 . H8a H 0.4888(5) 0.5402(5) 0.1925(4) 0.0195(12) Uiso 1.000000 R H8b H 0.4026(5) 0.4698(5) 0.1147(4) 0.0195(12) Uiso 1.000000 R C5 C 0.6127(5) 0.2778(5) 0.1750(4) 0.0145(10) Uani 1.000000 . H5 H 0.5979(5) 0.2888(5) 0.0899(4) 0.0174(12) Uiso 1.000000 R C6 C 0.7350(5) 0.3389(5) 0.1950(4) 0.0167(10) Uani 1.000000 . C7 C 0.9670(5) 0.3531(5) 0.1148(5) 0.0292(13) Uani 1.000000 . H7a H 0.9383(8) 0.4502(5) 0.116(3) 0.044(2) Uiso 1.000000 GR H7b H 1.008(2) 0.322(3) 0.1872(16) 0.044(2) Uiso 1.000000 GR H7c H 1.0370(16) 0.323(3) 0.0458(16) 0.044(2) Uiso 1.000000 GR C4 C 0.6447(5) 0.1270(4) 0.2029(4) 0.0150(10) Uani 1.000000 . H4a H 0.5709(5) 0.0899(4) 0.1756(4) 0.0180(12) Uiso 1.000000 R H4b H 0.7347(5) 0.0833(4) 0.1559(4) 0.0180(12) Uiso 1.000000 R C3 C 0.6538(5) 0.0903(4) 0.3319(4) 0.0121(10) Uani 1.000000 . C2 C 0.6960(5) -0.0342(5) 0.3775(4) 0.0171(10) Uani 1.000000 . H2a H 0.7307(5) -0.1150(5) 0.3339(4) 0.0205(13) Uiso 1.000000 R C1 C 0.6273(5) 0.1123(5) 0.5267(4) 0.0153(10) Uani 1.000000 . H1 H 0.6057(5) 0.1491(5) 0.6045(4) 0.0184(12) Uiso 1.000000 R Cl1 Cl 0.64639(13) 0.75456(12) 0.10148(10) 0.0180(3) Uani 1.000000 . O5 O 0.5811(4) 0.7463(4) 0.2237(3) 0.0291(9) Uani 1.000000 . O6 O 0.7003(4) 0.6209(4) 0.0512(3) 0.0344(10) Uani 1.000000 . O7 O 0.5409(4) 0.8305(4) 0.0331(4) 0.0414(11) Uani 1.000000 . O8 O 0.7611(4) 0.8203(4) 0.0997(3) 0.0308(9) Uani 1.000000 . O9 O 0.2804(4) 0.1696(3) 0.2873(3) 0.0230(8) Uani 1.000000 . N4 N 0.1646(4) 0.0232(4) 0.2170(4) 0.0232(10) Uani 1.000000 . C15 C 0.0521(6) 0.0428(6) 0.3179(5) 0.0321(14) Uani 1.000000 . H15a H 0.053(2) 0.121(2) 0.3638(18) 0.048(2) Uiso 1.000000 GR H15b H -0.0388(6) 0.055(4) 0.2885(5) 0.048(2) Uiso 1.000000 GR H15c H 0.067(2) -0.0354(16) 0.3684(17) 0.048(2) Uiso 1.000000 GR C16 C 0.1619(7) -0.0729(6) 0.1232(5) 0.0405(16) Uani 1.000000 . H16a H 0.238(3) -0.072(3) 0.0591(17) 0.061(2) Uiso 1.000000 GR H16b H 0.174(4) -0.1621(8) 0.1563(10) 0.061(2) Uiso 1.000000 GR H16c H 0.0716(17) -0.048(2) 0.092(2) 0.061(2) Uiso 1.000000 GR C17 C 0.2665(5) 0.0892(5) 0.2097(4) 0.0216(11) Uani 1.000000 . H17 H 0.3337(5) 0.0746(5) 0.1409(4) 0.0259(14) Uiso 1.000000 R 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 Cu 0.0152(3) 0.0112(3) 0.0125(3) -0.0018(2) -0.0038(2) -0.0020(2) O1 0.0125(17) 0.0126(16) 0.0154(17) -0.0017(13) -0.0025(13) -0.0032(13) O2 0.0213(19) 0.0175(18) 0.0162(18) -0.0070(15) -0.0035(15) -0.0016(14) O3 0.0175(18) 0.026(2) 0.0221(19) -0.0054(15) 0.0083(15) -0.0062(15) O4 0.022(2) 0.0163(19) 0.033(2) -0.0019(15) 0.0050(17) -0.0005(16) N3 0.013(2) 0.013(2) 0.0093(19) -0.0019(16) -0.0002(16) -0.0022(15) N1 0.016(2) 0.014(2) 0.014(2) -0.0015(16) -0.0033(17) 0.0009(16) N2 0.021(2) 0.011(2) 0.019(2) -0.0037(17) -0.0016(18) 0.0038(17) C14 0.014(2) 0.010(2) 0.017(2) -0.0019(19) -0.007(2) 0.0024(19) C13 0.021(3) 0.017(3) 0.014(2) -0.001(2) -0.000(2) -0.005(2) C12 0.014(3) 0.027(3) 0.024(3) 0.001(2) 0.000(2) -0.004(2) C11 0.017(3) 0.024(3) 0.029(3) -0.002(2) -0.011(2) -0.005(2) C10 0.025(3) 0.021(3) 0.015(3) -0.006(2) -0.007(2) 0.002(2) C9 0.013(2) 0.010(2) 0.018(2) -0.0007(18) -0.002(2) 0.0001(19) C8 0.021(3) 0.019(3) 0.009(2) -0.006(2) -0.004(2) 0.0021(19) C5 0.019(3) 0.016(2) 0.008(2) -0.004(2) -0.0016(19) -0.0012(19) C6 0.017(3) 0.011(2) 0.021(3) -0.002(2) -0.001(2) 0.006(2) C7 0.019(3) 0.028(3) 0.041(4) -0.010(2) 0.001(3) 0.005(3) C4 0.016(2) 0.011(2) 0.018(2) -0.0025(19) -0.001(2) -0.0056(19) C3 0.009(2) 0.013(2) 0.014(2) -0.0036(18) 0.0006(19) -0.0019(19) C2 0.018(3) 0.015(2) 0.017(3) -0.000(2) 0.000(2) -0.001(2) C1 0.016(3) 0.016(2) 0.015(2) -0.005(2) -0.004(2) 0.001(2) Cl1 0.0214(7) 0.0182(6) 0.0156(6) -0.0069(5) -0.0029(5) -0.0001(5) O5 0.042(2) 0.035(2) 0.0104(18) -0.0134(19) 0.0050(17) -0.0030(16) O6 0.047(3) 0.021(2) 0.034(2) -0.0103(18) 0.0026(19) -0.0130(17) O7 0.029(2) 0.055(3) 0.040(2) -0.004(2) -0.0155(19) 0.022(2) O8 0.024(2) 0.031(2) 0.040(2) -0.0172(17) 0.0037(18) -0.0112(18) O9 0.029(2) 0.0220(19) 0.0220(19) -0.0125(16) -0.0080(16) 0.0035(16) N4 0.027(3) 0.023(2) 0.021(2) -0.010(2) -0.0030(19) 0.0033(19) C15 0.022(3) 0.041(4) 0.035(3) -0.015(3) 0.002(3) -0.002(3) C16 0.055(4) 0.042(4) 0.035(4) -0.030(3) -0.006(3) -0.010(3) C17 0.024(3) 0.025(3) 0.016(3) -0.008(2) -0.001(2) 0.006(2) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940 47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' Cu 0.32831 1.27084 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660 64.81260 1.19100 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -2 0 0 49.9 13 -2 0 0 83.99 17.9 -2 0 0 57.69 16.1 -2 0 0 0.8 8.2 2 0 0 52.59 18.4 2 0 0 72.59 17 2 0 0 51.69 14.2 2 0 0 47.3 13.1 2 0 0 48.2 16.8 2 0 0 93.39 21.5 -3 0 0 445.96 46.4 -3 0 0 437.56 45.9 -3 0 0 400.36 47.7 -3 0 0 421.26 41 3 0 0 401.26 28.9 3 0 0 381.66 41.9 3 0 0 417.56 47.1 3 0 0 423.56 35.4 3 0 0 384.86 38.4 3 0 0 418.76 50.19 3 0 0 410.56 48.9 3 0 0 424.86 41.4 -4 0 0 292.27 37 -4 0 0 250.37 40.3 -4 0 0 293.67 41.8 4 0 0 251.27 36.2 4 0 0 294.97 47.3 4 0 0 285.67 34.8 4 0 0 314.87 35.2 4 0 0 257.67 22.5 4 0 0 301.47 48.4 -5 0 0 286.17 45.9 -5 0 0 408.86 54.39 5 0 0 295.37 37.9 5 0 0 255.37 36.9 5 0 0 274.47 43.2 5 0 0 286.67 26 5 0 0 269.97 51.69 5 0 0 257.57 51.89 -6 0 0 381.26 58.49 -6 0 0 390.16 59.49 6 0 0 373.86 61.59 6 0 0 474.85 57.69 6 0 0 365.56 61.09 6 0 0 415.66 30.4 -7 0 0 -8.6 29.5 -7 0 0 8.5 28.5 7 0 0 38.9 8.6 7 0 0 23.2 21.5 7 0 0 3.1 25.3 7 0 0 9.4 26.3 7 0 0 35 8.9 -8 0 0 25.9 33.2 -8 0 0 71.79 46.7 8 0 0 27.6 25.3 8 0 0 70.59 46 8 0 0 -17.8 24.1 -9 0 0 141.69 53.49 -9 0 0 206.38 60.59 9 0 0 406.96 81.69 9 0 0 187.48 62.19 9 0 0 301.67 56.19 -10 0 0 96.69 55.19 -10 0 0 61.69 45.1 10 0 0 63.29 37.6 10 0 0 54.89 56.59 10 0 0 57.89 54.19 -11 0 0 0.7 37.7 -11 0 0 9.9 48.9 11 0 0 -57.39 30 11 0 0 -3.8 56.49 -12 0 0 24 54.79 -12 0 0 -24.8 56.09 12 0 0 47.1 65.59 12 0 0 -24.9 52.69 12 -1 0 -33.2 54.09 12 -1 0 -24.3 65.09 -12 1 0 -34.4 54.89 -12 1 0 16.5 62.69 11 -1 0 66.79 52.29 11 -1 0 109.69 67.29 -11 1 0 5.4 43.1 -11 1 0 93.59 57.69 10 -1 0 70.59 41.6 10 -1 0 -12.2 48.3 10 -1 0 80.09 48.7 -10 1 0 -34.9 41.7 -10 1 0 -2.3 39.7 9 -1 0 12.6 32.5 9 -1 0 -16.6 41.2 9 -1 0 55.49 32.2 -9 1 0 33 46.9 -9 1 0 3.3 39.1 8 -1 0 87.89 35.5 8 -1 0 57.79 36.7 8 -1 0 77.89 49.8 -8 1 0 113.89 44.1 -8 1 0 8.6 32.6 7 -1 0 236.78 44.7 7 -1 0 202.98 51.69 7 -1 0 141.99 53.49 -7 1 0 181.28 49.6 -7 1 0 247.98 57.99 6 -1 0 -11.1 16 6 -1 0 -38.6 23.2 6 -1 0 -10.8 21 6 -1 0 -10 20.5 -6 1 0 -7 19.8 -6 1 0 10.2 26 5 -1 0 89.39 21.4 5 -1 0 48.9 32.4 5 -1 0 68.59 34 5 -1 0 63.19 23.4 -5 1 0 59.69 29.7 -5 1 0 57.99 32.6 4 -1 0 56.29 25 4 -1 0 70.19 30.2 4 -1 0 68.99 21.6 4 -1 0 38.7 16.3 -4 1 0 43 20.5 -4 1 0 60.39 25.5 -4 1 0 1.3 16.9 -4 1 0 54.49 19 3 -1 0 -2.6 13.4 3 -1 0 -9 13.9 3 -1 0 19.5 13.9 3 -1 0 -8.4 15.1 -3 1 0 12.7 13.8 -3 1 0 12.2 20.3 -3 1 0 14.1 14.3 2 -1 0 2952.8 168.78 2 -1 0 2674.63 167.58 2 -1 0 2954.4 171.48 2 -1 0 2773.32 164.48 2 -1 0 2741.23 169.28 2 -1 0 3048.99 166.48 -2 1 0 2683.23 168.58 -2 1 0 2849.91 165.88 -2 1 0 2650.83 164.18 -2 1 0 2597.94 167.68 1 -1 0 447.56 32.7 1 -1 0 357.76 30.6 1 -1 0 468.85 32.4 1 -1 0 371.76 36.7 -1 1 0 384.66 31.4 -1 1 0 406.06 31.3 -1 1 0 466.65 32.3 -1 1 0 461.05 33.6 -1 1 0 453.05 32.8 0 -1 0 279.67 17.4 -1 -1 0 473.05 32.6 -1 -1 0 466.05 34.7 -1 -1 0 494.65 33.5 -1 -1 0 486.65 34.6 1 1 0 511.35 32.8 1 1 0 469.35 32.7 1 1 0 456.15 33 -2 -1 0 40.3 16.1 -2 -1 0 17.5 16.3 -2 -1 0 84.59 19 -2 -1 0 68.79 17 2 1 0 33.9 15.1 2 1 0 59.39 16.2 2 1 0 61.59 16.6 2 1 0 65.49 16 2 1 0 38.6 14.4 -3 -1 0 2232.18 136.19 -3 -1 0 2167.58 140.19 -3 -1 0 2054.49 136.79 3 1 0 2105.09 133.79 3 1 0 2106.79 138.39 3 1 0 2252.87 137.29 3 1 0 2135.69 133.99 3 1 0 2147.09 133.89 3 1 0 2266.17 140.29 -4 -1 0 2340.17 153.28 -4 -1 0 2407.56 155.48 4 1 0 2332.97 143.99 4 1 0 2295.47 158.18 4 1 0 2410.16 151.18 4 1 0 2564.94 150.98 -5 -1 0 143.19 33.3 -5 -1 0 125.99 33.6 5 1 0 171.78 24.8 5 1 0 137.89 39.2 5 1 0 92.59 26.8 -6 -1 0 5.8 27.2 -6 -1 0 -19.1 19.3 6 1 0 -22.8 15.8 6 1 0 13 29.9 6 1 0 27.9 14.4 6 1 0 37.7 30.7 -7 -1 0 -2.2 26.5 -7 -1 0 -44.4 28 7 1 0 -19.2 20.2 7 1 0 -16.7 19.2 7 1 0 36.7 15.8 7 1 0 61.99 38.3 -8 -1 0 -34.6 30.8 -8 -1 0 13.9 30.7 8 1 0 14.3 30.7 8 1 0 24 39.9 8 1 0 -24.4 20 8 1 0 35.1 16.7 -9 -1 0 432.36 74.29 -9 -1 0 255.57 63.09 9 1 0 269.97 56.89 9 1 0 376.86 78.29 9 1 0 275.37 70.39 -10 -1 0 88.79 46.8 -10 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17.7 -4 2 0 46.4 27.5 -4 2 0 45.3 26.2 3 -2 0 111.69 23.4 3 -2 0 81.49 27 3 -2 0 114.99 29.3 3 -2 0 113.79 24.9 -3 2 0 78.39 21.1 -3 2 0 83.69 10.3 -3 2 0 75.79 25.5 -3 2 0 81.19 27.8 -3 2 0 117.79 24.3 2 -2 0 50.79 17.8 2 -2 0 34 17.2 2 -2 0 24.3 16.8 2 -2 0 26.7 16.7 2 -2 0 7.7 15.2 -2 2 0 51.39 18.6 -2 2 0 31.1 18 -2 2 0 27.6 19 -2 2 0 75.39 22.1 -2 2 0 58.69 22.4 -2 2 0 30.7 16.4 -2 2 0 66.29 12 1 -2 0 1975.2 131.09 1 -2 0 2117.49 127.99 1 -2 0 2092.69 128.99 1 -2 0 2075.09 125.69 1 -2 0 1800.82 123.09 -1 2 0 2264.27 126.39 -1 2 0 2209.38 129.49 -1 2 0 2185.98 128.99 -1 2 0 2108.79 131.19 -1 2 0 2123.59 127.99 0 -2 0 119.29 19.9 0 -2 0 149.09 13.6 0 -2 0 154.78 17 0 -2 0 146.79 18.8 0 -2 0 172.48 25.6 0 -2 0 139.89 20.3 0 2 0 176.38 22.4 0 2 0 120.69 18.3 0 2 0 138.09 16.1 0 2 0 131.69 17.8 0 2 0 158.28 24 -1 -2 0 386.26 37.4 -1 -2 0 363.56 35.6 -1 -2 0 414.16 29.2 1 2 0 411.76 34.1 1 2 0 373.66 29 1 2 0 366.16 25.7 1 2 0 385.86 36.6 1 2 0 378.86 28.4 -2 -2 0 838.12 59.09 -2 -2 0 856.51 61.89 -2 -2 0 787.32 62.19 -2 -2 0 853.71 61.09 2 2 0 843.52 58.99 2 2 0 770.72 59.79 2 2 0 875.91 60.39 2 2 0 861.71 63.29 2 2 0 828.92 57.99 2 2 0 905.21 56.89 -3 -2 0 -19.7 14.3 -3 -2 0 -15.7 16.8 -3 -2 0 31.4 19.2 -3 -2 0 10.3 15.5 3 2 0 -11.8 13.2 3 2 0 -8.7 15 3 2 0 22.4 15 3 2 0 -7.5 10.4 -4 -2 0 561.84 60.59 -4 -2 0 639.74 64.79 -4 -2 0 684.63 69.99 -4 -2 0 602.04 60.89 4 2 0 569.64 60.39 4 2 0 516.15 62.49 4 2 0 677.33 51.89 -5 -2 0 3076.59 196.38 -5 -2 0 3021.7 190.48 -5 -2 0 2944.51 191.08 5 2 0 2730.23 180.78 5 2 0 3163.08 197.48 5 2 0 2880.91 187.48 -6 -2 0 420.16 60.89 -6 -2 0 477.05 66.29 6 2 0 506.95 74.09 6 2 0 514.35 52.89 6 2 0 444.66 60.29 -7 -2 0 53.69 31.2 -7 -2 0 11.5 23.8 7 2 0 -12.6 20 7 2 0 29.8 20.2 7 2 0 40.7 29.8 7 2 0 34.2 34 -8 -2 0 262.97 63.29 -8 -2 0 191.58 51.79 8 2 0 125.89 39.5 8 2 0 269.27 63.59 8 2 0 265.07 38.6 8 2 0 243.48 62.99 -9 -2 0 367.96 72.69 -9 -2 0 533.75 83.49 9 2 0 405.46 51.09 9 2 0 489.55 87.59 9 2 0 472.35 82.09 -10 -2 0 281.67 67.39 -10 -2 0 179.48 63.39 10 2 0 169.98 65.89 10 2 0 305.27 78.39 10 2 0 266.17 61.09 -11 -2 0 16 45.1 -11 -2 0 6.2 49 11 2 0 39.6 44.7 11 2 0 175.68 54.19 11 2 0 130.69 55.49 -12 -2 0 44.6 55.69 -12 -2 0 53.79 61.49 12 2 0 -15.4 58.59 12 2 0 66.89 65.49 11 -3 0 136.79 69.09 11 -3 0 20.3 47.9 -11 3 0 -34.2 44.1 -11 3 0 98.09 65.79 10 -3 0 18.5 52.59 10 -3 0 182.98 74.89 -10 3 0 8.1 40.6 -10 3 0 58.09 54.29 9 -3 0 172.78 68.19 9 -3 0 440.76 71.49 9 -3 0 601.04 103.09 -9 3 0 360.36 83.69 -9 3 0 300.37 67.19 8 -3 0 87.09 52.09 8 -3 0 67.39 33.8 8 -3 0 189.28 63.89 -8 3 0 50.89 39.3 -8 3 0 -0.6 38.9 7 -3 0 61.79 40.7 7 -3 0 59.19 44.2 7 -3 0 44.4 33.9 -7 3 0 47.3 42.7 -7 3 0 25.3 36.4 -7 3 0 55.69 34 6 -3 0 621.04 79.39 6 -3 0 829.72 106.49 6 -3 0 819.02 99.39 -6 3 0 1019.3 106.69 -6 3 0 907.31 97.99 -6 3 0 781.62 83.79 5 -3 0 474.55 61.69 5 -3 0 593.84 80.39 5 -3 0 454.55 69.09 -5 3 0 494.95 70.89 4 -3 0 687.63 80.89 4 -3 0 573.64 67.59 4 -3 0 795.82 79.39 -4 3 0 688.23 77.49 -4 3 0 740.23 71.49 -4 3 0 548.85 69.29 -4 3 0 737.43 44.2 3 -3 0 642.54 66.99 3 -3 0 668.93 69.79 3 -3 0 624.34 73.49 3 -3 0 684.53 50.09 -3 3 0 590.74 65.89 -3 3 0 716.33 71.59 -3 3 0 694.83 67.39 -3 3 0 722.93 48 2 -3 0 1777.82 116.99 2 -3 0 1630.24 119.59 2 -3 0 1590.04 107.49 2 -3 0 1783.72 114.39 -2 3 0 1875.21 116.79 -2 3 0 1852.91 117.29 -2 3 0 1593.34 112.59 -2 3 0 1750.52 107.59 -2 3 0 1928.01 117.09 -2 3 0 1620.14 115.79 1 -3 0 282.07 34.8 1 -3 0 239.58 36.7 1 -3 0 317.87 37.4 1 -3 0 285.57 32.4 1 -3 0 345.97 35.1 -1 3 0 261.67 33.9 -1 3 0 300.97 38.6 -1 3 0 333.97 34.9 -1 3 0 289.47 45.4 -1 3 0 259.77 36.5 -1 3 0 280.27 32.2 -1 3 0 239.98 31.4 0 -3 0 1947.21 114.39 0 -3 0 2052.79 122.29 0 -3 0 1975.1 128.49 0 -3 0 2011.5 124.89 0 -3 0 1962.5 124.29 0 -3 0 1908.71 118.09 0 3 0 2036.4 123.29 0 3 0 1941.41 127.49 0 3 0 1949.7 125.19 0 3 0 2078.69 124.59 0 3 0 1926.41 118.09 -1 -3 0 2362.76 134.99 -1 -3 0 2323.87 139.49 -1 -3 0 2127.29 139.59 1 3 0 2279.47 139.69 1 3 0 2120.89 131.09 1 3 0 2168.28 126.69 1 3 0 2303.87 140.89 1 3 0 2341.07 140.59 1 3 0 2160.38 134.29 -2 -3 0 78.99 20.6 -2 -3 0 65.49 22.6 -2 -3 0 94.69 17.8 -2 -3 0 65.49 24.8 2 3 0 97.39 23.6 2 3 0 105.79 23.4 2 3 0 92.49 17.8 2 3 0 65.99 19 2 3 0 108.39 21.3 2 3 0 66.19 20.3 -3 -3 0 128.69 29.4 -3 -3 0 98.69 29.7 -3 -3 0 87.39 22 -3 -3 0 121.29 26.3 3 3 0 194.48 28.9 3 3 0 86.79 19.3 3 3 0 92.59 23.7 3 3 0 85.29 23.8 -4 -3 0 58.19 27.3 -4 -3 0 78.49 26.7 -4 -3 0 62.09 24.5 -4 -3 0 93.99 24.3 4 3 0 56.59 23.5 -5 -3 0 218.78 41 -5 -3 0 222.98 44.2 -5 -3 0 251.27 43.9 -5 -3 0 265.57 42.9 5 3 0 331.87 44.7 5 3 0 348.17 48.2 -6 -3 0 791.42 85.59 -6 -3 0 872.91 95.29 -6 -3 0 720.13 82.49 6 3 0 640.84 86.69 6 3 0 918.71 72.29 6 3 0 785.42 83.99 -7 -3 0 98.99 37.2 -7 -3 0 -5.8 29 -7 -3 0 101.89 40.6 7 3 0 31 29.6 7 3 0 147.19 48.5 7 3 0 77.19 27.3 -8 -3 0 413.26 68.49 -8 -3 0 331.87 66.69 8 3 0 298.97 61.39 8 3 0 368.36 52.39 8 3 0 407.26 64.79 8 3 0 281.57 60.99 -9 -3 0 96.49 41.7 -9 -3 0 43.8 40.4 9 3 0 31.8 34.2 9 3 0 131.19 52.79 9 3 0 77.69 52.09 9 3 0 196.68 38.8 -10 -3 0 17.6 49 -10 -3 0 71.99 49.9 10 3 0 105.19 45.8 10 3 0 156.98 62.59 10 3 0 63.69 54.39 -11 -3 0 8.8 50.59 -11 -3 0 -22.6 40 11 3 0 -29.9 50.99 11 3 0 47.4 45.3 11 3 0 7.2 36.2 -12 -3 0 1.9 55.09 -12 -3 0 -25.1 34.3 12 3 0 38.3 58.69 12 3 0 -52.69 51.09 11 -4 0 43.5 65.79 11 -4 0 63.59 69.59 -11 4 0 26.7 58.99 -11 4 0 2.6 53.09 10 -4 0 4.8 60.39 10 -4 0 8.5 59.99 -10 4 0 -1.9 50.99 -10 4 0 13.4 48 9 -4 0 33.4 37.9 9 -4 0 -46.3 48.2 -9 4 0 -37.4 26.9 -9 4 0 -50.69 37.6 8 -4 0 -19.3 32.4 8 -4 0 26.5 36.9 8 -4 0 -33.4 36.2 -8 4 0 7 30.5 -8 4 0 35.1 46.9 -8 4 0 7.2 30.5 7 -4 0 14.8 29.9 7 -4 0 -29.1 29.2 7 -4 0 -16.9 26.9 -7 4 0 -1.5 25.4 -7 4 0 -3.1 38.5 -7 4 0 -3 37.7 6 -4 0 260.57 30.6 6 -4 0 212.58 49.9 6 -4 0 174.78 58.29 6 -4 0 283.57 54.99 -6 4 0 210.28 46.9 -6 4 0 159.78 51.09 5 -4 0 566.74 76.59 5 -4 0 523.15 70.59 5 -4 0 438.26 74.79 5 -4 0 605.84 47 -5 4 0 501.15 74.09 -5 4 0 586.34 70.59 4 -4 0 886.21 100.29 4 -4 0 912.31 90.19 4 -4 0 888.51 63.39 4 -4 0 837.02 89.39 -4 4 0 901.41 91.79 -4 4 0 877.11 89.19 -4 4 0 849.81 58.79 -4 4 0 740.53 82.09 3 -4 0 288.07 43.7 3 -4 0 365.56 59.89 3 -4 0 271.57 43.4 3 -4 0 221.68 32 -3 4 0 256.87 44.3 -3 4 0 291.07 45.4 -3 4 0 266.47 32.4 -3 4 0 235.28 42.6 2 -4 0 791.12 59.89 2 -4 0 774.92 82.09 2 -4 0 838.72 64.09 -2 4 0 741.13 73.59 -2 4 0 745.33 59.49 -2 4 0 733.43 75.19 1 -4 0 450.45 44.9 1 -4 0 460.85 48.7 1 -4 0 471.25 37.9 1 -4 0 415.26 56.29 -1 4 0 491.95 48.8 -1 4 0 424.76 50.09 -1 4 0 447.06 52.39 -1 4 0 447.16 48.4 -1 4 0 423.86 44.2 0 -4 0 1678.73 115.79 0 -4 0 1505.05 110.09 0 -4 0 1731.43 98.59 0 -4 0 1714.13 103.99 0 4 0 1577.34 109.39 0 4 0 1676.03 111.29 0 4 0 1657.83 112.79 0 4 0 1641.14 103.29 -1 -4 0 191.48 33.5 -1 -4 0 253.37 37.5 -1 -4 0 219.88 29.1 -1 -4 0 231.68 26.4 -1 -4 0 205.58 17.1 1 4 0 230.58 16.9 1 4 0 269.67 38.3 1 4 0 278.67 27.6 1 4 0 231.08 30.8 -2 -4 0 26.2 19.1 -2 -4 0 9 18.7 -2 -4 0 -11.9 8.5 2 4 0 59.99 22.6 2 4 0 -3.2 11.3 2 4 0 19.2 11.7 2 4 0 4.3 11.2 2 4 0 19.7 9.6 -3 -4 0 299.17 48.4 -3 -4 0 366.96 48.6 3 4 0 324.77 36.1 3 4 0 319.57 42 3 4 0 281.67 32.1 3 4 0 304.67 38.3 -4 -4 0 3086.69 204.78 -4 -4 0 3275.87 198.18 -4 -4 0 3277.37 205.18 4 4 0 3018.2 191.98 4 4 0 3096.39 197.38 4 4 0 3174.78 202.08 -5 -4 0 770.32 80.69 -5 -4 0 917.11 85.59 -5 -4 0 777.12 86.29 -5 -4 0 805.72 89.39 5 4 0 779.92 80.79 5 4 0 761.42 76.09 -6 -4 0 -16.8 23.6 -6 -4 0 -19.7 25.6 -6 -4 0 11.3 21.2 -6 -4 0 9.4 25.1 6 4 0 -20.6 19.3 6 4 0 -37.4 16.1 6 4 0 -0.2 22 -7 -4 0 -4.7 19.6 -7 -4 0 24.4 27.8 -7 -4 0 -16.2 22.3 7 4 0 -13.9 30.4 7 4 0 -23.6 22.9 7 4 0 21.5 24.1 -8 -4 0 114.19 48.2 -8 -4 0 102.99 48.5 -8 -4 0 224.58 53.89 8 4 0 98.19 35.3 8 4 0 86.69 38.2 8 4 0 178.98 57.59 -9 -4 0 251.17 68.79 -9 -4 0 310.17 65.89 9 4 0 495.15 67.09 9 4 0 525.85 90.59 9 4 0 296.37 64.09 9 4 0 377.46 76.19 -10 -4 0 -8.4 32.1 -10 -4 0 -6.3 36.7 10 4 0 -23 38.2 10 4 0 -26.3 39.8 10 4 0 30 37.9 10 4 0 4.2 28 -11 -4 0 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-2 13 -28.7 52.59 -5 2 -13 15.6 41.9 5 -2 13 42.3 63.49 -6 2 -13 83.89 65.89 6 -2 13 -19 57.39 4 1 -13 163.58 64.29 4 1 -13 42.2 55.89 4 1 -13 93.29 56.69 -4 -1 13 269.07 79.29 3 1 -13 98.19 57.89 3 1 -13 27.1 48.5 3 1 -13 74.89 52.29 -3 -1 13 112.49 60.89 -3 -1 13 22.7 47.9 2 1 -13 163.88 67.99 2 1 -13 198.88 63.29 2 1 -13 204.18 66.39 -2 -1 13 256.27 76.79 -2 -1 13 163.98 61.79 1 1 -13 279.57 68.69 1 1 -13 95.89 49.3 1 1 -13 158.58 65.69 -1 -1 13 90.49 59.09 -1 -1 13 86.49 46.7 0 1 -13 57.89 40.5 0 1 -13 153.08 56.79 0 1 -13 21.3 44.4 -1 1 -13 74.59 53.29 -1 1 -13 40.7 40.3 1 -1 13 26.2 42.3 1 -1 13 -5.3 43 -2 1 -13 139.19 54.49 -2 1 -13 220.68 70.99 2 -1 13 114.59 61.39 2 -1 13 333.07 89.29 -3 1 -13 215.98 63.89 -3 1 -13 218.88 60.39 3 -1 13 46.6 53.79 3 -1 13 241.48 71.69 -4 1 -13 150.28 67.09 4 -1 13 87.49 62.89 4 -1 13 121.59 68.39 -5 1 -13 -31.8 46.4 5 -1 13 -15.8 56.59 5 -1 13 12.7 54.79 -6 1 -13 9.8 50.49 6 -1 13 33.8 49.5 6 -1 13 14.4 41.1 -7 1 -13 26.6 46.2 7 -1 13 12.6 58.99 7 -1 13 -53.19 54.19 4 0 -13 -28.9 49.8 4 0 -13 121.69 64.29 4 0 -13 -19.8 46.7 -4 0 13 13.2 59.39 3 0 -13 40.1 44.1 3 0 -13 41 47.6 3 0 -13 8.3 48.6 -3 0 13 51.09 61.49 2 0 -13 76.89 46.1 2 0 -13 26 41.7 2 0 -13 66.99 53.99 -2 0 13 47.8 46.6 -2 0 13 84.89 59.09 1 0 -13 110.29 56.09 1 0 -13 63.49 45.6 1 0 -13 38.6 39.2 -1 0 13 84.69 53.19 0 0 -13 254.67 73.79 0 0 -13 246.58 70.59 0 0 -13 374.06 67.99 0 0 13 321.37 89.79 -1 0 -13 297.97 66.39 -1 0 -13 464.15 85.99 -1 0 -13 387.36 81.69 1 0 13 336.47 76.99 1 0 13 520.15 98.49 -2 0 -13 112.99 59.29 -2 0 -13 117.09 59.09 2 0 13 50.49 51.69 2 0 13 58.69 48 -3 0 -13 -44.9 41.4 3 0 13 12.8 59.99 3 0 13 30.6 47.7 -4 0 -13 124.79 61.69 4 0 13 39.7 62.39 4 0 13 112.99 64.89 -5 0 -13 -28.8 32.5 5 0 13 4.7 48.2 5 0 13 -35.7 48.3 -6 0 -13 38.1 46.5 6 0 13 -78.59 47.9 6 0 13 -74.29 44.4 -7 0 -13 3.4 56.79 7 0 13 -54.99 53.49 7 0 13 76.29 74.39 4 -1 -13 3.8 52.69 4 -1 -13 -2.2 50.39 4 -1 -13 -37.1 49.6 -4 1 13 4.7 57.59 3 -1 -13 94.49 51.49 3 -1 -13 122.39 55.99 3 -1 -13 123.39 68.19 -3 1 13 136.29 68.09 2 -1 -13 -39.8 41.6 2 -1 -13 35.1 41.4 2 -1 -13 -4.5 35.7 -2 1 13 13.3 45.7 -2 1 13 7.5 53.89 -2 1 13 79.09 52.69 1 -1 -13 60.59 55.19 1 -1 -13 81.39 44.8 1 -1 -13 113.69 60.49 -1 1 13 37.2 43.7 0 -1 -13 82.29 54.49 0 -1 -13 116.09 51.49 0 -1 -13 109.49 43.9 0 1 13 40.9 59.69 -1 -1 -13 -63.99 38.1 -1 -1 -13 30.4 51.89 1 1 13 -0.9 51.79 1 1 13 -37.1 40 -2 -1 -13 45 50.19 2 1 13 46.5 51.39 2 1 13 18.8 41.8 -3 -1 -13 10 49 3 1 13 70.29 63.19 3 1 13 106.59 57.39 -4 -1 -13 179.88 60.29 4 1 13 139.59 57.19 4 1 13 128.49 64.09 -5 -1 -13 51.89 45.2 5 1 13 72.89 59.69 5 1 13 75.89 54.09 -6 -1 -13 -16.7 48.7 6 1 13 -66.89 46.1 6 1 13 -36.7 35.6 -7 -1 -13 82.19 64.49 7 1 13 11.2 61.19 7 1 13 75.79 68.29 4 -2 -13 67.89 51.59 -4 2 13 47.3 65.19 3 -2 -13 5.8 44.8 3 -2 -13 11.9 57.29 3 -2 -13 27.3 48.8 -3 2 13 -38.6 52.99 -3 2 13 -12 52.69 2 -2 -13 -27.1 37.6 2 -2 -13 -33 42.8 2 -2 -13 -27.2 48.8 -2 2 13 -26 48.9 -2 2 13 64.79 62.89 1 -2 -13 38.7 43 1 -2 -13 -1.4 52.39 1 -2 -13 57.89 53.69 -1 2 13 12.3 52.69 0 -2 -13 123.69 61.19 0 -2 -13 137.49 63.79 0 2 13 134.09 57.89 -1 -2 -13 181.68 69.29 -1 -2 -13 73.79 53.09 1 2 13 -8.7 51.19 -2 -2 -13 4.8 51.49 -2 -2 -13 10.6 42.3 2 2 13 2.7 38.9 2 2 13 19 41.1 -3 -2 -13 15 32.3 3 2 13 33.2 48.4 3 2 13 58.59 58.99 -4 -2 -13 136.59 50.79 4 2 13 5.2 52.49 4 2 13 12.2 40.7 -5 -2 -13 183.38 66.19 5 2 13 158.88 74.89 5 2 13 193.38 74.69 -6 -2 -13 -1.2 48.5 6 2 13 11.7 59.89 6 2 13 -27.2 52.59 -7 -2 -13 48 60.69 7 2 13 30.1 62.79 7 2 13 98.09 67.29 7 2 13 -23.5 53.69 3 -3 -13 -45.5 37.6 3 -3 -13 84.89 65.09 3 -3 -13 55.49 54.29 -3 3 13 -77.39 52.59 -3 3 13 3.1 55.69 2 -3 -13 60.39 52.59 2 -3 -13 185.88 74.39 -2 3 13 163.58 109.49 -2 3 13 213.28 78.49 1 -3 -13 52.59 51.69 1 -3 -13 161.98 70.59 1 -3 -13 171.28 72.69 -1 3 13 199.78 77.59 0 -3 -13 44.3 57.59 0 -3 -13 21.5 47 0 -3 -13 45.8 55.39 0 3 13 69.69 47.8 -1 -3 -13 -6 54.19 -1 -3 -13 -38.2 38.4 -1 -3 -13 -33.6 48.2 1 3 13 -18.3 34.3 -2 -3 -13 36.6 47.5 -2 -3 -13 24.4 59.19 -2 -3 -13 -12.2 38.9 2 3 13 -28.8 38.8 2 3 13 -41.2 32.2 -3 -3 -13 2.8 41.4 -3 -3 -13 23 54.39 3 3 13 53.99 59.39 3 3 13 -35.9 48.6 -4 -3 -13 111.09 59.19 -4 -3 -13 179.48 64.39 4 3 13 101.49 59.29 4 3 13 34.1 45.5 -5 -3 -13 -38.5 26 -5 -3 -13 8.8 50.29 5 3 13 48.1 56.39 5 3 13 14.1 60.69 -6 -3 -13 64.29 87.29 -6 -3 -13 -30.7 31.2 6 3 13 38.5 59.69 6 3 13 -22.5 54.79 6 3 13 -54.49 54.49 -7 -3 -13 39 58.09 7 3 13 -35.1 55.19 7 3 13 65.49 65.19 7 3 13 34.7 64.39 2 -4 -13 374.76 84.99 2 -4 -13 191.98 79.39 -2 4 13 147.19 71.69 1 -4 -13 105.09 57.29 1 -4 -13 66.39 63.89 1 -4 -13 132.19 76.19 -1 4 13 69.49 47.9 0 -4 -13 0.9 51.49 0 -4 -13 5.9 41.2 0 -4 -13 -42.5 45.7 0 4 13 -35.3 53.69 -1 -4 -13 -58.79 33.7 -1 -4 -13 1.4 61.79 -1 -4 -13 -30.9 41 1 4 13 56.89 61.29 -2 -4 -13 6.6 60.39 -2 -4 -13 -10.9 41.4 -2 -4 -13 -2 47.6 2 4 13 -0.7 56.39 -3 -4 -13 69.39 51.69 -3 -4 -13 85.39 59.49 3 4 13 94.69 57.69 3 4 13 102.99 68.59 -4 -4 -13 77.99 58.49 -4 -4 -13 206.78 75.39 4 4 13 96.69 62.49 4 4 13 168.68 65.19 -5 -4 -13 27.6 60.59 -5 -4 -13 184.58 64.19 5 4 13 96.29 67.59 5 4 13 27.8 57.89 -6 -4 -13 8.4 47 -6 -4 -13 94.09 64.19 6 4 13 -67.49 53.59 6 4 13 40.9 65.19 6 4 13 17.8 53.49 -7 -4 -13 50.89 64.19 -7 -4 -13 39.3 54.99 7 4 13 35 62.39 7 4 13 3.6 62.79 7 4 13 50.29 63.49 1 -5 -13 100.29 69.89 1 -5 -13 25.6 61.39 1 -5 -13 -38.9 39.5 -1 5 13 113.89 66.99 0 -5 -13 39.1 63.29 0 -5 -13 -34.7 43.7 0 -5 -13 5.6 55.59 0 5 13 -35.5 50.09 -1 -5 -13 45.4 56.49 -1 -5 -13 61.59 63.29 -1 -5 -13 64.79 48.1 1 5 13 -64.29 37.6 -2 -5 -13 89.49 59.29 -2 -5 -13 113.29 58.29 -2 -5 -13 170.38 57.99 2 5 13 -22.8 41.3 -3 -5 -13 77.49 51.49 -3 -5 -13 148.99 66.79 3 5 13 170.28 64.59 3 5 13 41.5 62.29 -4 -5 -13 67.99 56.99 -4 -5 -13 70.89 50.79 4 5 13 10.7 55.39 4 5 13 39 61.79 -5 -5 -13 58.79 61.19 -5 -5 -13 49.7 48.2 5 5 13 -40 52.19 5 5 13 -13.9 55.09 -6 -5 -13 -12.3 49.5 -6 -5 -13 65.09 53.09 6 5 13 -26.7 47.3 6 5 13 -17.1 40.9 0 -6 -13 -23.4 61.59 0 -6 -13 -48.1 55.29 0 6 13 -3.6 47 -1 -6 -13 13.4 62.29 -1 -6 -13 -24.6 41.7 1 6 13 -11 59.39 -2 -6 -13 -42.1 56.09 -2 -6 -13 14 44.2 2 6 13 -26.4 58.89 -3 -6 -13 92.09 70.29 3 6 13 -15.8 39.5 -4 -6 -13 20.3 58.39 4 6 13 -59.99 44.7 4 6 13 28.4 61.29 -5 -6 -13 -33.5 60.69 5 6 13 -3.2 63.49 5 6 13 -93.29 46.5 1 4 -14 8.4 48.7 1 4 -14 35.9 62.09 -1 -4 14 6.9 61.79 0 4 -14 7.8 56.69 0 4 -14 10.9 49.6 0 -4 14 4.6 68.89 -1 4 -14 324.37 86.19 -1 4 -14 384.26 84.99 1 -4 14 223.18 90.99 1 -4 14 269.77 92.49 -2 4 -14 103.49 53.89 -2 4 -14 13 50.69 2 -4 14 164.88 78.29 2 -4 14 116.39 76.29 2 3 -14 10.3 50.19 2 3 -14 -92.09 47.9 -2 -3 14 100.09 63.89 1 3 -14 -110.19 38.3 1 3 -14 5.9 56.39 -1 -3 14 -24.8 55.89 0 3 -14 -14 44.9 0 3 -14 -47.8 52.49 0 -3 14 86.39 69.89 -1 3 -14 -9.3 43.9 -1 3 -14 68.69 67.39 1 -3 14 -18.5 49.9 1 -3 14 -18.9 56.39 -2 3 -14 -0.6 47 -2 3 -14 59.49 62.69 2 -3 14 -10.3 54.49 -3 3 -14 -24.5 42.8 -3 3 -14 88.99 69.19 3 -3 14 29.3 63.89 -4 3 -14 146.69 78.49 4 -3 14 37.7 68.39 2 2 -14 24 49.4 2 2 -14 -22 46.9 2 2 -14 -19.5 51.49 -2 -2 14 -46 52.79 1 2 -14 92.39 65.19 1 2 -14 24.6 53.49 1 2 -14 100.09 46.8 -1 -2 14 -28.2 53.09 0 2 -14 444.66 84.79 0 2 -14 483.35 98.39 0 -2 14 201.68 77.59 -1 2 -14 64.59 47.3 -1 2 -14 26.6 44.4 1 -2 14 36.5 52.49 -2 2 -14 -49.5 36.6 -2 2 -14 27.7 54.29 2 -2 14 -2.2 51.39 -3 2 -14 59.09 45.3 3 -2 14 15.1 58.09 -4 2 -14 -59.09 49.3 4 -2 14 35 66.29 2 1 -14 247.48 83.29 2 1 -14 327.57 77.59 2 1 -14 170.58 62.09 -2 -1 14 93.29 67.99 1 1 -14 123.59 63.09 1 1 -14 15.1 52.89 1 1 -14 70.29 52.99 -1 -1 14 79.19 62.49 0 1 -14 224.48 66.49 0 1 -14 52.89 53.59 0 1 -14 127.09 52.29 -1 1 -14 160.98 68.49 -1 1 -14 185.28 59.89 -2 1 -14 70.59 60.49 2 -1 14 -1.3 50.39 -3 1 -14 36.1 59.19 3 -1 14 -56.99 42.2 3 -1 14 -9.7 51.69 -4 1 -14 -14.2 40.6 4 -1 14 42.3 62.69 4 -1 14 20.7 61.99 -5 1 -14 -15.5 53.89 5 -1 14 26.3 63.99 5 -1 14 31.8 66.69 2 0 -14 29.9 49.99 2 0 -14 45.3 51.99 2 0 -14 61.89 62.79 -2 0 14 15.6 58.19 1 0 -14 -4.4 47.8 1 0 -14 147.99 66.99 1 0 -14 102.49 62.59 0 0 -14 -0.9 54.29 0 0 -14 13.8 42.3 0 0 -14 -17.4 33.4 0 0 14 -45.3 53.69 -1 0 -14 -57.69 43.1 -1 0 -14 -51.59 44.6 1 0 14 4.7 43.6 -2 0 -14 -58.79 44.3 2 0 14 -19.7 52.09 2 0 14 17.4 56.49 -3 0 -14 80.09 50.59 3 0 14 113.69 66.29 3 0 14 -9.3 61.09 -4 0 -14 234.08 80.79 4 0 14 87.99 73.29 4 0 14 134.19 70.99 -5 0 -14 44 60.09 5 0 14 -45.9 52.89 5 0 14 209.58 81.19 2 -1 -14 44.7 58.19 2 -1 -14 12.5 39.6 2 -1 -14 55.39 54.19 1 -1 -14 -67.69 44.4 1 -1 -14 39.8 43.6 -1 1 14 -15.2 43.8 0 -1 -14 41.5 46.4 0 -1 -14 47.1 61.69 0 1 14 66.89 51.69 -1 -1 -14 -78.59 43.9 -1 -1 -14 -86.89 41 1 1 14 66.69 52.09 -2 -1 -14 102.09 51.69 2 1 14 134.99 75.09 2 1 14 59.79 67.79 -3 -1 -14 -45.5 48.1 3 1 14 18.1 69.49 3 1 14 -0.4 48.6 -4 -1 -14 31.5 57.79 4 1 14 47.6 71.29 4 1 14 83.69 59.39 -5 -1 -14 -4.6 40.7 5 1 14 -27.7 61.99 5 1 14 36.6 62.19 -6 -1 -14 47.9 60.79 6 1 14 -1.4 48.9 6 1 14 -1.3 64.19 2 -2 -14 83.29 63.29 1 -2 -14 34.8 56.49 1 -2 -14 -26.1 47.6 -1 2 14 38.4 66.39 0 -2 -14 -41.8 28.7 0 -2 -14 55.99 54.09 0 2 14 -7.2 59.39 -1 -2 -14 -20.5 50.19 -1 -2 -14 -26.1 43.9 1 2 14 38.3 62.99 -2 -2 -14 61.69 45.9 2 2 14 -6.6 55.19 -3 -2 -14 -4.3 48.1 3 2 14 -41.4 43.9 3 2 14 -22.8 60.29 -4 -2 -14 64.29 58.19 4 2 14 56.39 54.89 4 2 14 129.09 68.89 -5 -2 -14 -34.6 32 5 2 14 -45.8 44.9 5 2 14 -19.4 45 -6 -2 -14 -29.9 55.69 6 2 14 12.5 58.09 1 -3 -14 -3.5 49.3 1 -3 -14 -53.89 36.3 -1 3 14 27 51.19 0 -3 -14 4.6 35.8 0 -3 -14 33.9 49 0 3 14 -11 59.79 -1 -3 -14 172.48 66.09 -1 -3 -14 13.4 58.59 1 3 14 -30.5 57.69 -2 -3 -14 98.69 47.2 -2 -3 -14 24 61.99 2 3 14 134.89 76.59 -3 -3 -14 8.5 47.2 3 3 14 110.69 64.79 3 3 14 13.6 43.7 -4 -3 -14 3.8 47.7 4 3 14 -12.1 49.3 4 3 14 56.29 68.59 -5 -3 -14 -0.5 50.09 5 3 14 -35.3 49.99 5 3 14 17.1 61.39 0 -4 -14 114.19 71.69 0 -4 -14 60.89 59.99 0 4 14 80.79 66.39 -1 -4 -14 -11.8 43.5 -1 -4 -14 2.7 50.99 1 4 14 -4 47.7 -2 -4 -14 21.8 49.9 -2 -4 -14 172.68 79.19 2 4 14 95.59 58.39 -3 -4 -14 33.1 50.89 3 4 14 17.7 62.39 -4 -4 -14 61.09 55.19 4 4 14 23.8 55.69 4 4 14 22.9 65.59 -5 -4 -14 32.3 58.79 5 4 14 -18.3 58.69 5 4 14 47.8 73.19 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Cu O1 93.63(13) . . ? N3 Cu O1 167.89(14) . 2_666 ? N1 Cu O1 97.88(14) . 2_666 ? N1 Cu O1 171.98(14) . . ? N1 Cu N3 90.45(15) . . ? C14 O1 Cu 130.5(3) . 2_666 ? C14 O1 Cu 116.4(3) . . ? C7 O3 C6 115.6(4) . . ? H4d O4 H4c 109.5 . . ? H3 N3 Cu 108.4 . . ? C8 N3 Cu 111.0(3) . . ? C8 N3 H3 108.4(2) . . ? C5 N3 Cu 109.4(3) . . ? C5 N3 H3 108.4(2) . . ? C5 N3 C8 111.1(3) . . ? C3 N1 Cu 127.4(3) . . ? C1 N1 Cu 125.9(3) . . ? C1 N1 C3 106.2(4) . . ? C2 N2 H2 126.1 . . ? C1 N2 H2 126.0(3) . . ? C1 N2 C2 107.9(4) . . ? C13 C14 O1 122.9(4) . . ? C9 C14 O1 117.9(4) . . ? C9 C14 C13 119.2(4) . . ? H13 C13 C14 119.9(3) . . ? C12 C13 C14 120.1(4) . . ? C12 C13 H13 119.9(3) . . ? H12 C12 C13 119.7(3) . . ? C11 C12 C13 120.6(4) . . ? C11 C12 H12 119.7(3) . . ? H11 C11 C12 120.4(3) . . ? C10 C11 C12 119.3(5) . . ? C10 C11 H11 120.4(3) . . ? H10 C10 C11 119.4(3) . . ? C9 C10 C11 121.2(4) . . ? C9 C10 H10 119.4(3) . . ? C10 C9 C14 119.5(4) . . ? C8 C9 C14 118.4(4) . . ? C8 C9 C10 122.1(4) . . ? C9 C8 N3 110.5(4) . . ? H8a C8 N3 109.5(2) . . ? H8a C8 C9 109.5(3) . . ? H8b C8 N3 109.5(2) . . ? H8b C8 C9 109.5(2) . . ? H8b C8 H8a 108.1 . . ? H5 C5 N3 108.4(2) . . ? C6 C5 N3 109.3(4) . . ? C6 C5 H5 108.4(2) . . ? C4 C5 N3 110.7(4) . . ? C4 C5 H5 108.4(2) . . ? C4 C5 C6 111.7(4) . . ? O3 C6 O2 124.2(4) . . ? C5 C6 O2 125.6(4) . . ? C5 C6 O3 110.2(4) . . ? H7a C7 O3 109.5 . . ? H7b C7 O3 109.5 . . ? H7b C7 H7a 109.5 . . ? H7c C7 O3 109.5 . . ? H7c C7 H7a 109.5 . . ? H7c C7 H7b 109.5 . . ? H4a C4 C5 108.2(2) . . ? H4b C4 C5 108.2(2) . . ? H4b C4 H4a 107.3 . . ? C3 C4 C5 116.4(4) . . ? C3 C4 H4a 108.2(2) . . ? C3 C4 H4b 108.2(2) . . ? C4 C3 N1 123.8(4) . . ? C2 C3 N1 108.4(4) . . ? C2 C3 C4 127.7(4) . . ? C3 C2 N2 106.8(4) . . ? H2a C2 N2 126.6(2) . . ? H2a C2 C3 126.6(3) . . ? N2 C1 N1 110.7(4) . . ? H1 C1 N1 124.7(3) . . ? H1 C1 N2 124.7(3) . . ? O6 Cl1 O5 109.3(2) . . ? O7 Cl1 O5 108.6(2) . . ? O7 Cl1 O6 109.9(3) . . ? O8 Cl1 O5 109.9(2) . . ? O8 Cl1 O6 109.5(2) . . ? O8 Cl1 O7 109.7(2) . . ? C16 N4 C15 117.6(4) . . ? C17 N4 C15 121.7(4) . . ? C17 N4 C16 120.8(4) . . ? H15a C15 N4 109.5 . . ? H15b C15 N4 109.5 . . ? H15b C15 H15a 109.5 . . ? H15c C15 N4 109.5 . . ? H15c C15 H15a 109.5 . . ? H15c C15 H15b 109.5 . . ? H16a C16 N4 109.5 . . ? H16b C16 N4 109.5 . . ? H16b C16 H16a 109.5 . . ? H16c C16 N4 109.5 . . ? H16c C16 H16a 109.5 . . ? H16c C16 H16b 109.5 . . ? N4 C17 O9 125.3(5) . . ? H17 C17 O9 117.3(3) . . ? H17 C17 N4 117.3(3) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu Cu 3.0276(16) 2_666 ? Cu O1 1.959(3) . ? Cu O1 1.971(3) 2_666 ? Cu N3 2.023(4) . ? Cu N1 1.952(4) . ? O1 C14 1.363(5) . ? O2 C6 1.206(5) . ? O3 C6 1.334(5) . ? O3 C7 1.444(6) . ? O4 H4c 0.8498 . ? O4 H4d 0.8498 . ? N3 H3 0.9801 . ? N3 C8 1.485(5) . ? N3 C5 1.478(5) . ? N1 C3 1.388(5) . ? N1 C1 1.321(6) . ? N2 H2 0.8600 . ? N2 C2 1.370(6) . ? N2 C1 1.330(6) . ? C14 C13 1.388(6) . ? C14 C9 1.408(6) . ? C13 H13 0.9300 . ? C13 C12 1.385(7) . ? C12 H12 0.9300 . ? C12 C11 1.385(6) . ? C11 H11 0.9300 . ? C11 C10 1.378(7) . ? C10 H10 0.9300 . ? C10 C9 1.379(6) . ? C9 C8 1.501(6) . ? C8 H8a 0.9700 . ? C8 H8b 0.9700 . ? C5 H5 0.9800 . ? C5 C6 1.507(7) . ? C5 C4 1.525(6) . ? C7 H7a 0.9600 . ? C7 H7b 0.9600 . ? C7 H7c 0.9600 . ? C4 H4a 0.9700 . ? C4 H4b 0.9700 . ? C4 C3 1.491(6) . ? C3 C2 1.347(6) . ? C2 H2a 0.9300 . ? C1 H1 0.9300 . ? Cl1 O5 1.438(3) . ? Cl1 O6 1.431(4) . ? Cl1 O7 1.427(4) . ? Cl1 O8 1.428(4) . ? O9 C17 1.243(6) . ? N4 C15 1.444(6) . ? N4 C16 1.452(6) . ? N4 C17 1.317(6) . ? C15 H15a 0.9600 . ? C15 H15b 0.9600 . ? C15 H15c 0.9600 . ? C16 H16a 0.9600 . ? C16 H16b 0.9600 . ? C16 H16c 0.9600 . ? C17 H17 0.9300 . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu O1 C14 C13 123.5(3) . . . . ? Cu O1 C14 C13 -10.8(4) 2_666 . . . ? Cu O1 C14 C9 -53.9(3) . . . . ? Cu O1 C14 C9 171.9(4) 2_666 . . . ? Cu N3 C8 C9 -60.5(3) . . . . ? Cu N3 C5 C6 -46.2(3) . . . . ? Cu N3 C5 C4 77.2(3) . . . . ? Cu N1 C3 C4 3.2(4) . . . . ? Cu N1 C3 C2 -174.0(4) . . . . ? Cu N1 C1 N2 173.8(4) . . . . ? O1 C14 C13 C12 -176.8(5) . . . . ? O1 C14 C9 C10 177.1(4) . . . . ? O1 C14 C9 C8 -1.2(5) . . . . ? O2 C6 O3 C7 -2.6(6) . . . . ? O2 C6 C5 N3 17.0(5) . . . . ? O2 C6 C5 C4 -105.9(5) . . . . ? O3 C6 C5 N3 -164.1(4) . . . . ? O3 C6 C5 C4 73.0(4) . . . . ? N3 C8 C9 C14 64.8(4) . . . . ? N3 C8 C9 C10 -113.4(4) . . . . ? N3 C5 C4 C3 -54.4(4) . . . . ? N1 C3 C4 C5 11.3(5) . . . . ? N1 C3 C2 N2 1.0(4) . . . . ? N1 C1 N2 C2 -0.1(4) . . . . ? N2 C2 C3 C4 -176.1(3) . . . . ? C14 C13 C12 C11 -0.5(6) . . . . ? C14 C9 C10 C11 0.2(5) . . . . ? C13 C12 C11 C10 0.4(6) . . . . ? C12 C11 C10 C9 -0.3(6) . . . . ? C11 C10 C9 C8 178.5(4) . . . . ? C5 C4 C3 C2 -172.0(4) . . . . ? O9 C17 N4 C15 2.4(7) . . . . ? O9 C17 N4 C16 -177.4(5) . . . . ?