#------------------------------------------------------------------------------ #$Date: 2024-08-02 03:53:16 +0200 (Fri, 02 Aug 2024) $ #$Revision: 293633 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/32/2023227.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_2023227 loop_ _publ_author_name 'Loukopoulos, Edward' 'Papatriantafyllopoulou, Constantina' 'Moushi, Eleni' 'Kitos, Alexandros A.' 'Tasiopoulos, Anastasios J.' 'Perlepes, Spyros P.' 'Nastopoulos, Vassilios' _publ_section_title ; Solvatomorphism in a series of copper(II) complexes with the 5-phenylimidazole/perchlorate system as ligands ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 347 _journal_page_last 359 _journal_paper_doi 10.1107/S2052520624005948 _journal_volume 80 _journal_year 2024 _chemical_formula_moiety 'C36 H32 Cl2 Cu N8 O8, 2(C4 H10 O)' _chemical_formula_sum 'C44 H52 Cl2 Cu N8 O10' _chemical_formula_weight 987.37 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2014/7 _cell_angle_alpha 106.181(5) _cell_angle_beta 96.455(4) _cell_angle_gamma 106.527(5) _cell_formula_units_Z 1 _cell_length_a 9.4157(5) _cell_length_b 9.9855(6) _cell_length_c 13.6726(7) _cell_measurement_reflns_used 3159 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 74.0670 _cell_measurement_theta_min 4.8640 _cell_volume 1157.64(12) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'PLATON v.270519 (Spek, 2009); MERCURY v.2020.3.0 (Macrae et al., 2020)' _computing_publication_material 'WINGX v.2018.3 (Farrugia, 2012); OLEX2 v.1.3.0 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015); SIR92 (Altomare et al., 1994)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.4223 _diffrn_measured_fraction_theta_full 0.986 _diffrn_measured_fraction_theta_max 0.982 _diffrn_measurement_device_type 'Oxford Diffraction SuperNova with Atlas CCD detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0346 _diffrn_reflns_av_unetI/netI 0.0489 _diffrn_reflns_Laue_measured_fraction_full 0.986 _diffrn_reflns_Laue_measured_fraction_max 0.982 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 7216 _diffrn_reflns_point_group_measured_fraction_full 0.986 _diffrn_reflns_point_group_measured_fraction_max 0.982 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.998 _diffrn_reflns_theta_min 3.441 _diffrn_source 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.277 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.815 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour purple _exptl_crystal_density_diffrn 1.416 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 515 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.09 _refine_diff_density_max 1.545 _refine_diff_density_min -0.507 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 306 _refine_ls_number_reflns 4229 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.063 _refine_ls_R_factor_all 0.0680 _refine_ls_R_factor_gt 0.0587 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+2.4911P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1498 _refine_ls_wR_factor_ref 0.1564 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3607 _reflns_number_total 4229 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5090sup1.cif _cod_data_source_block 6 _cod_database_code 2023227 _shelx_shelxl_version_number 2014/7 _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 0.712 _shelx_estimated_absorpt_t_max 0.821 _shelx_res_file ; 6.res created by SHELXL-2014/7 TITL EL108B in P-1 CELL 1.54184 9.4157 9.9855 13.6726 106.181 96.455 106.527 ZERR 1 0.0005 0.0006 0.0007 0.005 0.004 0.005 LATT 1 SFAC C H N O CL CU UNIT 44 52 8 10 2 1 MERG 2 FMAP 2 OMIT -2 138 OMIT 1 0 0 SIZE 0.16 0.09 0.09 TEMP -173 ACTA MORE -3 LIST 4 PLAN 10 BOND $H HTAB L.S. 8 WGHT 0.068100 2.491100 FVAR 4.81059 CU 6 0.000000 0.000000 0.000000 10.50000 0.01615 0.01521 = 0.01766 0.00681 0.00336 0.00465 DFIX 0.86 0.01 N1A H1A N1B H1B N1B 3 -0.350120 -0.133050 -0.257682 11.00000 0.02136 0.02626 = 0.02033 0.00401 0.00237 0.01168 H1B 2 -0.437430 -0.137825 -0.287629 11.00000 -1.50000 C2B 1 -0.287117 -0.062735 -0.156133 11.00000 0.02158 0.02096 = 0.02083 0.00537 0.00489 0.01002 AFIX 43 H2B 2 -0.334638 -0.013883 -0.106755 11.00000 -1.20000 AFIX 0 N3B 3 -0.151128 -0.070757 -0.134512 11.00000 0.02136 0.01730 = 0.01769 0.00658 0.00279 0.00526 C4B 1 -0.125185 -0.151384 -0.226461 11.00000 0.01815 0.02339 = 0.02039 0.00840 0.00502 0.00908 AFIX 43 H4B 2 -0.035280 -0.174846 -0.234376 11.00000 -1.20000 AFIX 0 C5B 1 -0.249108 -0.192236 -0.304409 11.00000 0.02110 0.02108 = 0.02264 0.00793 0.00696 0.00866 C6B 1 -0.279440 -0.281352 -0.413875 11.00000 0.02399 0.02855 = 0.02297 0.00736 0.00402 0.01077 C7B 1 -0.404215 -0.293023 -0.485160 11.00000 0.03777 0.05250 = 0.02249 0.00406 0.00204 0.02490 AFIX 43 H7B 2 -0.470885 -0.240544 -0.462905 11.00000 -1.20000 AFIX 0 C8B 1 -0.431668 -0.380765 -0.588382 11.00000 0.04502 0.06244 = 0.02414 0.00095 -0.00401 0.02713 AFIX 43 H8B 2 -0.517758 -0.389037 -0.636099 11.00000 -1.20000 AFIX 0 C9B 1 -0.335080 -0.455750 -0.621985 11.00000 0.04878 0.05352 = 0.01964 -0.00103 0.00528 0.02085 AFIX 43 H9B 2 -0.353400 -0.514323 -0.692976 11.00000 -1.20000 AFIX 0 C10B 1 -0.211431 -0.445741 -0.552350 11.00000 0.04082 0.04952 = 0.03063 -0.00008 0.00863 0.02539 AFIX 43 H10B 2 -0.144905 -0.498010 -0.575353 11.00000 -1.20000 AFIX 0 C11B 1 -0.184131 -0.359728 -0.449083 11.00000 0.02818 0.04195 = 0.02556 0.00343 0.00350 0.01592 AFIX 43 H11B 2 -0.099163 -0.354101 -0.401567 11.00000 -1.20000 AFIX 0 N1A 3 -0.219046 -0.337092 0.102521 11.00000 0.02483 0.01865 = 0.02836 0.01310 0.00380 0.00572 H1A 2 -0.219026 -0.414266 0.118607 11.00000 -1.50000 C2A 1 -0.103684 -0.256796 0.072151 11.00000 0.01916 0.02022 = 0.02995 0.01163 0.00384 0.00493 AFIX 43 H2A 2 -0.011743 -0.276870 0.065959 11.00000 -1.20000 AFIX 0 N3A 3 -0.135764 -0.145669 0.052002 11.00000 0.01700 0.01751 = 0.02177 0.00856 0.00307 0.00369 C4A 1 -0.279028 -0.156399 0.069997 11.00000 0.01715 0.01880 = 0.02240 0.00739 0.00243 0.00551 AFIX 43 H4A 2 -0.332061 -0.091169 0.061316 11.00000 -1.20000 AFIX 0 C5A 1 -0.332749 -0.275252 0.102202 11.00000 0.01872 0.01918 = 0.01847 0.00573 -0.00005 0.00557 C6A 1 -0.478000 -0.336515 0.129687 11.00000 0.02082 0.02146 = 0.01914 0.00850 0.00168 0.00301 C7A 1 -0.528631 -0.480859 0.131009 11.00000 0.02787 0.02154 = 0.01727 0.00423 0.00378 0.00213 AFIX 43 H7A 2 -0.467898 -0.542052 0.114434 11.00000 -1.20000 AFIX 0 C8A 1 -0.666416 -0.536098 0.156198 11.00000 0.03505 0.02577 = 0.02139 0.00667 0.00555 -0.00667 AFIX 43 H8A 2 -0.699079 -0.634563 0.157714 11.00000 -1.20000 AFIX 0 C9A 1 -0.757269 -0.449441 0.179231 11.00000 0.02033 0.04156 = 0.03116 0.01356 0.00544 -0.00029 AFIX 43 H9A 2 -0.852755 -0.488343 0.195447 11.00000 -1.20000 AFIX 0 C10A 1 -0.707634 -0.305234 0.178424 11.00000 0.02491 0.04408 = 0.05452 0.02384 0.01219 0.01328 AFIX 43 H10A 2 -0.769167 -0.244702 0.194285 11.00000 -1.20000 AFIX 0 C11A 1 -0.568090 -0.249016 0.154472 11.00000 0.02371 0.03173 = 0.05173 0.02423 0.01016 0.00989 AFIX 43 H11A 2 -0.534070 -0.149571 0.155088 11.00000 -1.20000 AFIX 0 CL 5 -0.217267 0.263108 0.132885 11.00000 0.02391 0.02366 = 0.03238 0.01111 0.01049 0.01359 O1 4 -0.143408 0.181939 0.064741 11.00000 0.04018 0.03187 = 0.02834 0.00840 0.01271 0.02174 O2 4 -0.165604 0.269103 0.238158 11.00000 0.03796 0.06876 = 0.02835 0.01081 0.01093 0.02876 O3 4 -0.376038 0.194679 0.103062 11.00000 0.02157 0.08250 = 0.05670 0.03368 0.00851 0.01415 O4 4 -0.174691 0.410554 0.130446 11.00000 0.06584 0.03167 = 0.10753 0.03130 0.02276 0.03014 C12 1 0.139298 0.832636 0.398065 11.00000 0.11301 0.12471 = 0.06210 0.02247 0.01784 0.06989 AFIX 137 H12A 2 0.096440 0.744452 0.336151 11.00000 -1.50000 H12B 2 0.215327 0.908732 0.381757 11.00000 -1.50000 H12C 2 0.058445 0.870272 0.419787 11.00000 -1.50000 AFIX 0 C13 1 0.210553 0.794456 0.482499 11.00000 0.07070 0.11640 = 0.05788 0.03127 0.02483 0.06696 AFIX 23 H13A 2 0.279596 0.741160 0.455916 11.00000 -1.20000 H13B 2 0.130910 0.726402 0.503906 11.00000 -1.20000 AFIX 0 C14 1 0.305525 0.936126 0.583839 11.00000 0.03699 0.08502 = 0.05175 0.03985 0.01446 0.02846 AFIX 13 H14 2 0.388399 1.004387 0.563675 11.00000 -1.20000 AFIX 0 C15 1 0.202429 1.016159 0.627785 11.00000 0.06613 0.06427 = 0.04744 0.00223 -0.00790 0.03997 AFIX 137 H15A 2 0.165755 1.058733 0.577753 11.00000 -1.50000 H15B 2 0.258014 1.095325 0.692981 11.00000 -1.50000 H15C 2 0.116116 0.946744 0.641351 11.00000 -1.50000 AFIX 0 DFIX 0.83 0.01 O5 H5 O5 4 0.370076 0.878750 0.656590 11.00000 0.02835 0.06077 = 0.03729 0.02016 0.00592 0.02229 H5 2 0.305612 0.828583 0.680099 11.00000 -1.50000 HKLF 4 REM EL108B in P-1 REM R1 = 0.0587 for 3607 Fo > 4sig(Fo) and 0.0680 for all 4229 data REM 306 parameters refined using 3 restraints END WGHT 0.0674 2.5279 REM Instructions for potential hydrogen bonds EQIV $1 x-1, y-1, z-1 HTAB N1B O5_$1 HTAB C2B O1 EQIV $2 -x, -y, -z HTAB C4B O2_$2 EQIV $3 x, y-1, z HTAB N1A O4_$3 HTAB C2A O1_$2 EQIV $4 -x, -y+1, -z+1 HTAB O5 O2_$4 REM Highest difference peak 1.545, deepest hole -0.507, 1-sigma level 0.087 Q1 1 0.2864 0.8957 0.4832 11.00000 0.05 1.54 Q2 1 0.1276 1.1115 0.6264 11.00000 0.05 0.83 Q3 1 -0.0613 -0.0823 0.0339 11.00000 0.05 0.52 Q4 1 -0.0819 -0.0652 -0.0728 11.00000 0.05 0.43 Q5 1 -0.2623 0.3624 0.0914 11.00000 0.05 0.42 Q6 1 -0.3874 -0.0676 0.0038 11.00000 0.05 0.36 Q7 1 -0.2192 0.1709 -0.0158 11.00000 0.05 0.34 Q8 1 -0.1029 0.0200 -0.0538 11.00000 0.05 0.33 Q9 1 -0.4897 -0.3982 0.1388 11.00000 0.05 0.33 Q10 1 -0.0531 0.1489 0.1183 11.00000 0.05 0.31 ; _shelx_res_checksum 16849 _shelx_hkl_file ; 0 0 -1 170877. 1369.18 1 0 0 -2 53966.0 1119.93 1 0 0 -2 47535.1 939.547 3 0 0 -3 143495. 1968.01 3 0 0 -4 207021. 2735.12 3 0 0 -5 6951.89 609.308 3 0 0 -6 447.226 242.647 3 0 0 -7 31662.3 1540.38 3 0 0 -8 35442.9 1806.06 3 0 0 -9 3172.51 599.914 3 0 0 10 681.430 155.041 16 0 0 -10 1273.26 421.344 3 0 0 11 2881.93 312.959 16 0 0 -11 2711.99 645.027 3 0 0 12 1301.50 235.582 16 0 0 -12 1068.09 195.374 14 0 0 -13 4227.94 349.739 18 0 0 -13 3997.32 330.526 14 0 0 13 4450.92 377.167 16 0 0 14 5323.11 375.038 16 0 0 -14 5024.13 332.830 18 0 0 -15 2675.58 200.412 18 0 1 -15 3714.85 267.148 14 0 1 -14 2190.07 248.129 14 0 -1 14 2151.27 249.695 16 0 1 -14 2187.99 222.672 18 0 1 -13 231.930 128.160 14 0 1 -13 149.065 122.032 18 0 -1 13 281.801 137.304 16 0 1 -12 484.867 141.201 8 0 -1 12 453.386 144.788 16 0 -1 11 129.063 118.993 16 0 1 -11 56.0586 95.0480 8 0 1 -10 17926.0 637.961 8 0 -1 10 19477.8 718.158 16 0 1 -9 19782.5 1383.11 3 0 1 -8 3145.86 516.672 3 0 1 -7 14959.0 1005.32 3 0 1 -6 12476.1 807.176 3 0 1 -5 7351.46 584.024 3 0 1 -4 44397.8 1177.65 3 0 1 -3 53320.0 1038.21 3 0 1 -3 56890.6 1443.41 1 0 1 -2 2228.34 176.527 3 0 1 -2 2543.04 320.288 1 0 1 -1 111466. 1017.71 2 0 1 -1 116381. 1240.13 1 0 1 0 24855.1 558.635 2 0 1 1 10936.6 515.283 2 0 -1 -2 15427.1 644.621 3 0 -1 -3 273408. 3037.25 3 0 -1 -4 49577.8 1550.79 3 0 -1 -5 5838.34 626.123 3 0 -1 -6 33598.0 1531.42 3 0 -1 -7 1825.97 472.950 3 0 -1 -8 4474.52 762.456 3 0 -1 -9 6679.66 948.052 3 0 1 9 6126.11 436.028 16 0 -1 -10 4833.84 833.105 3 0 1 10 5026.43 411.542 16 0 1 11 1502.18 254.923 16 0 1 12 12359.9 634.244 16 0 1 13 6093.44 426.441 16 0 -1 -13 5795.78 402.780 18 0 -1 -14 4034.55 297.070 18 0 1 14 4224.22 264.514 9 0 -1 -15 349.164 87.8462 18 0 2 -16 98.0196 85.2979 14 0 2 -15 332.188 137.101 14 0 2 -14 771.026 157.621 8 0 2 -14 986.560 207.408 14 0 -2 14 876.404 163.370 16 0 -2 13 4238.06 345.569 16 0 2 -13 3972.87 327.496 8 0 2 -12 6293.38 418.223 8 0 -2 12 6405.30 424.777 16 0 2 -11 12309.1 567.013 8 0 -2 11 11650.4 567.018 16 0 2 -10 5074.72 348.734 8 0 2 -9 13.3005 186.661 3 0 2 -8 203.063 203.350 3 0 2 -7 4984.53 548.913 3 0 2 -6 33030.3 1228.18 3 0 2 -5 55302.0 1394.63 3 0 2 -4 4329.39 365.868 3 0 2 -3 37208.7 927.989 2 0 2 -2 9436.54 431.495 2 0 2 -1 41782.3 900.607 2 0 2 0 57675.1 1201.64 2 0 2 1 128886. 2017.63 2 0 -2 -2 370.522 214.230 3 0 -2 -3 50974.9 1492.91 3 0 -2 -4 1303.13 425.511 3 0 -2 -5 120454. 2866.59 3 0 -2 -6 45981.7 1980.55 3 0 -2 -7 36018.3 1897.29 3 0 -2 -8 4331.36 743.652 3 0 2 8 4547.31 367.096 17 0 2 8 4072.12 345.151 16 0 2 9 1261.50 230.258 16 0 -2 -9 874.892 389.892 3 0 2 10 26.5645 144.165 16 0 -2 -10 92.9627 281.871 3 0 2 11 12752.7 659.569 16 0 2 12 15.9952 153.973 16 0 2 13 750.794 140.892 9 0 -2 -13 782.736 187.218 18 0 -2 -14 416.054 117.940 18 0 3 -16 472.326 122.603 14 0 3 -15 3126.21 255.614 8 0 3 -15 3424.01 298.170 14 0 3 -14 3642.31 314.461 8 0 3 -14 3792.62 359.867 14 0 3 -13 1872.25 257.344 8 0 3 -12 5550.27 419.357 8 0 3 -11 86.1436 262.641 5 0 3 -11 6.86206 107.173 8 0 3 -10 4031.25 315.780 8 0 3 -10 4046.66 743.841 5 0 3 -10 3454.20 656.207 2 0 3 -9 16787.1 1253.22 2 0 3 -9 17590.2 1414.70 5 0 3 -8 27424.3 1616.12 5 0 3 -8 25128.3 1388.45 2 0 3 -7 72876.5 2134.80 2 0 3 -7 74585.7 2420.22 5 0 3 -6 6496.91 692.929 5 0 3 -6 7186.17 618.947 2 0 3 -5 2216.15 324.441 2 0 3 -5 1809.55 376.986 5 0 3 -4 415.346 288.382 5 0 3 -4 171.949 148.167 2 0 3 -3 9104.25 666.135 5 0 3 -3 10151.8 570.522 2 0 3 -3 8698.31 634.684 4 0 3 -2 79214.9 1547.08 2 0 3 -2 74744.9 1706.04 4 0 3 -1 254.830 198.985 4 0 3 -1 417.110 196.834 2 0 3 0 2188.29 345.757 2 0 3 1-48.3324 206.920 2 0 -3 -2 3147.64 431.724 3 0 -3 -3-62.4652 197.884 3 0 -3 -4 400.011 286.512 3 0 -3 -5 27066.5 1503.97 3 0 -3 -6 10403.8 1036.50 3 0 3 7 9372.71 524.922 17 0 3 7 9377.37 520.230 16 0 -3 -7 10044.1 1089.16 3 0 -3 -8 14757.6 1442.75 3 0 3 8 14040.3 687.936 17 0 3 8 14512.8 674.680 16 0 3 9 13442.4 669.167 16 0 -3 -9 13177.4 1413.39 3 0 3 10 13402.8 676.504 16 0 3 11 9844.21 565.717 16 0 3 11 9022.57 500.966 9 0 3 12 86.3321 101.288 9 0 -3 -12 95.9632 157.149 18 0 3 13 775.035 117.879 9 0 -3 -13 770.473 164.040 18 0 -3 -14 63.5790 65.4750 18 0 4 -16 5584.89 321.160 14 0 4 -16 5334.38 286.500 8 0 4 -15 2365.79 265.706 14 0 4 -15 2381.38 240.484 8 0 4 -14 393.046 154.157 8 0 4 -14 564.632 185.777 14 0 4 -13 3087.52 320.534 8 0 4 -12 490.265 178.987 8 0 4 -11 101.241 116.352 8 0 4 -11 88.7378 248.571 5 0 4 -10 6478.58 415.314 8 0 4 -10 7435.70 1034.39 5 0 4 -9 17442.6 1443.88 5 0 4 -8 56041.3 2049.17 2 0 4 -8 57729.1 2409.56 5 0 4 -7 46533.3 2027.37 5 0 4 -7 44974.6 1688.69 2 0 4 -7 41113.3 1683.48 4 0 4 -6 32218.3 1438.36 4 0 4 -6 33644.5 1368.57 2 0 4 -6 35940.9 1669.35 5 0 4 -5 6635.50 691.477 5 0 4 -5 5901.17 544.070 2 0 4 -5 5449.30 609.966 4 0 4 -4 51859.3 1694.50 4 0 4 -4 52214.2 1799.65 5 0 4 -4 49161.8 1477.34 2 0 4 -3 1975.77 374.083 4 0 4 -3 2066.59 329.966 2 0 4 -2 5648.12 583.491 4 0 4 -2 5754.37 539.272 2 0 4 -1 20605.7 1007.05 2 0 4 -1 18497.2 1019.79 4 0 4 0 23978.6 1156.24 2 0 4 1 22654.1 1267.07 2 0 -4 -2 33857.3 1484.20 3 0 -4 -3 10913.0 918.533 3 0 -4 -4 14777.8 1152.32 3 0 -4 -5 1623.67 446.812 3 0 4 6 13192.8 639.101 16 0 4 6 12525.6 623.000 17 0 -4 -6 12826.3 1234.18 3 0 4 7 7130.80 492.734 17 0 4 7 7310.70 502.267 16 0 -4 -7 7063.99 988.895 3 0 4 8 4507.24 414.400 16 0 4 8 4348.04 372.748 9 0 4 9 105.520 149.411 16 0 4 9-61.2881 136.418 9 0 4 10 1748.96 240.222 9 0 4 11 626.034 150.530 9 0 -4 -11 604.704 186.052 18 0 4 12 781.765 125.196 9 0 -4 -12 1116.42 181.856 18 0 -4 -13 2234.18 168.345 18 0 5 -16 781.820 127.919 8 0 5 -16 875.814 151.638 14 0 5 -15 1391.53 202.073 8 0 5 -15 1540.31 223.187 14 0 5 -14 1538.37 239.210 8 0 5 -14 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32.0581 57.1939 18 2 5 -16 1627.26 164.632 8 2 5 -16 1382.84 162.725 14 2 5 -15 2976.24 254.101 8 2 5 -14 1756.69 245.318 8 2 5 -13 7196.71 453.851 8 2 5 -12 11759.2 592.609 8 2 5 -12 10835.7 548.838 15 2 5 -11 5339.92 410.213 15 2 5 -11 5064.52 392.377 8 2 5 -10 495.858 159.135 15 2 5 -10-11.7552 261.021 5 2 5 -10 128.058 164.975 2 2 5 -9 5102.34 401.043 15 2 5 -9 4913.30 849.332 5 2 5 -9 4648.52 768.164 2 2 5 -8 4816.64 373.471 15 2 5 -8 4453.82 738.328 2 2 5 -8 4545.15 333.509 12 2 5 -8 5291.60 829.981 5 2 5 -7 9517.17 1029.24 5 2 5 -7 9938.99 1052.68 2 2 5 -6 13303.3 1164.79 2 2 5 -6 13313.2 1166.35 5 2 5 -5 66120.2 2499.71 2 2 5 -4 2023.30 488.834 2 2 5 -3 5573.67 739.454 2 2 5 -2 10117.8 1003.79 2 2 5 -1 2397.94 635.697 2 2 5 0 21836.8 1542.46 2 2 5 1 15416.0 1351.94 2 -2 -5 -2 21954.4 1553.62 3 2 5 2 21748.2 710.626 9 2 5 2 23427.0 1744.78 2 2 5 3 4481.92 341.894 9 -2 -5 -3 4548.19 764.924 3 2 5 4 4918.04 368.601 9 -2 -5 -4 4700.08 808.341 3 -2 -5 -5 484.321 160.066 18 2 5 5 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414.006 13 -8 5 7 10467.4 518.061 13 -8 5 6 14356.6 624.889 13 -8 5 5 257.854 146.239 13 -8 5 4 352.569 136.279 11 -8 5 4 257.135 144.496 13 -8 5 3 19824.1 772.771 13 -8 5 3 17818.7 745.941 11 -8 5 2 2065.72 275.940 13 -8 5 2 2110.16 294.301 11 -8 5 1 14797.9 692.601 13 -8 5 1 16627.1 748.772 11 -8 5 0 10218.1 556.455 13 -8 5 -1 20283.4 779.278 18 -8 5 -1 18385.2 723.902 13 -8 5 -2 4767.29 395.565 18 -8 5 -3 5676.91 438.015 18 -8 5 -4 16.1781 127.034 18 -8 5 -5 1359.73 225.915 18 -8 5 -5 1245.24 204.715 10 -8 5 -6 11.8257 118.796 18 -8 5 -6-179.918 127.849 10 -8 5 -7 18416.6 661.494 18 -8 5 -7 21243.3 726.088 10 -8 5 -8 7937.70 402.419 18 -8 5 -8 10044.4 485.234 10 -8 5 -9 4287.63 300.961 10 -8 5 -10 1952.86 191.481 10 -8 4 11 189.994 65.3536 17 -8 4 11 198.019 69.0498 16 -8 4 10 1436.41 181.748 17 -8 4 10 1345.37 160.316 16 -8 4 9 655.820 153.681 17 -8 4 9 531.461 125.549 16 -8 4 9 698.546 156.343 13 -8 4 8 1267.97 217.624 17 -8 4 8 1450.20 201.271 16 -8 4 8 1266.12 212.052 13 -8 4 7 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280.169 7 -8 -1 1 9831.90 536.454 18 -8 -1 1 9982.17 531.696 7 -8 -1 0 6174.33 434.325 18 -8 -1 0 6392.21 431.792 7 8 1 0 5952.85 384.621 6 8 1 1 430.898 141.067 6 -8 -1 -1 468.825 168.225 18 -8 -1 -1 410.911 162.971 7 8 1 2-30.9472 104.883 6 -8 -1 -2 130.672 148.714 18 -8 -1 -2-62.8650 123.447 7 -8 -1 -3 10148.8 539.516 18 -8 -1 -3 9744.86 455.850 7 8 1 3 8999.31 429.223 6 -8 -1 -4 6437.87 420.434 18 -8 -1 -5 8697.62 456.545 18 -8 -1 -6-83.2384 112.337 18 -8 -1 -7 41.1092 82.5519 18 -8 -2 13 122.789 59.8764 16 8 2 -13 55.7700 51.2027 8 -8 -2 12 2484.43 218.062 16 -8 -2 11 539.861 142.790 16 8 2 -11 690.363 141.696 15 -8 -2 10-26.2692 138.011 16 -8 -2 9 995.229 203.465 16 -8 -2 8 92.0002 158.149 16 -8 -2 7 7030.80 484.082 16 -8 -2 6 10799.8 595.580 16 -8 -2 5 16979.2 730.547 16 -8 -2 5 16578.0 647.560 7 -8 -2 4 15676.2 641.126 7 -8 -2 3 1537.12 255.186 7 -8 -2 2 1718.28 259.134 7 8 2 -1 29.3219 127.605 6 -8 -2 1 102.935 128.120 18 -8 -2 1 76.3460 161.651 7 8 2 0 185.396 134.566 6 -8 -2 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294.851 7 -8 -5 2 204.569 110.208 7 -8 -5 1 519.807 112.959 7 -8 -5 0 43.3517 75.3361 7 -8 -5 -1 2627.56 163.384 7 -8 -6 4-25.6978 68.6853 7 -8 -6 3-240.397 82.4751 7 -8 -6 2 8.84440 52.1932 7 -9 10 -1 220.182 78.6731 11 -9 10 -2 609.777 106.901 11 -9 10 -3 1166.52 132.036 11 -9 9 3 114.697 50.8720 17 -9 9 2 44.6371 53.0910 17 -9 9 2 224.782 90.1365 11 -9 9 1 150.531 69.0819 17 -9 9 1 54.2469 93.4250 11 -9 9 0 2171.07 218.978 11 -9 9 -1 7407.59 390.155 11 -9 9 -2 10118.0 444.063 11 -9 9 -3 2751.68 245.172 11 -9 9 -4 2565.14 225.766 11 -9 9 -5 5.33021 59.8707 11 -9 8 6 2712.07 191.413 17 -9 8 5 1296.75 157.725 17 -9 8 4 273.032 101.563 17 -9 8 4 244.888 89.8166 11 -9 8 3 1043.99 173.197 17 -9 8 3 664.163 136.642 11 -9 8 2 409.486 135.479 11 -9 8 1 12703.3 533.881 11 -9 8 0 14667.1 602.584 11 -9 8 -1 24057.4 788.137 11 -9 8 -2 1202.64 222.109 11 -9 8 -3 994.990 204.280 11 -9 8 -4 129.729 135.686 11 -9 8 -5 114.390 113.409 11 -9 8 -6 32.0683 71.9890 11 -9 7 8 707.215 95.8481 17 -9 7 7 1227.00 151.024 17 -9 7 6 619.256 133.794 17 -9 7 5 501.606 141.414 17 -9 7 4 396.317 108.477 11 -9 7 3 2405.81 250.488 13 -9 7 3 2044.71 240.210 11 -9 7 2 1199.40 213.349 11 -9 7 2 1439.63 210.520 13 -9 7 1 4642.18 333.323 13 -9 7 1 4969.69 416.386 11 -9 7 0 2194.24 226.029 13 -9 7 0 2724.67 321.592 11 -9 7 -1 801.680 231.525 11 -9 7 -2 724.835 215.762 11 -9 7 -3 1261.14 241.771 11 -9 7 -4 2631.98 300.228 11 -9 7 -5 2590.85 279.950 11 -9 7 -6 7626.80 423.067 11 -9 7 -7 2504.40 216.692 11 -9 6 9 3682.28 207.592 17 -9 6 8 2452.86 208.449 17 -9 6 7 80.2644 98.6616 17 -9 6 6 2059.33 240.592 17 -9 6 6 2504.28 248.200 13 -9 6 5 482.699 153.320 13 -9 6 4 4608.70 358.103 13 -9 6 4 3212.88 313.356 11 -9 6 3 441.808 178.407 11 -9 6 3 1092.50 208.680 13 -9 6 2 648.099 203.846 11 -9 6 2 1002.96 195.858 13 -9 6 1 394.844 194.230 11 -9 6 1 256.399 125.733 13 -9 6 0-74.9912 155.333 11 -9 6 0 125.116 100.072 13 -9 6 -1 3574.57 368.790 11 -9 6 -2-116.840 155.213 11 -9 6 -3 13295.7 636.819 11 -9 6 -4 10455.6 563.411 11 -9 6 -5 8368.41 478.799 11 -9 6 -6 6879.84 419.797 11 -9 6 -7 498.316 125.803 11 -9 6 -8 275.966 72.8782 10 -9 5 9 111.961 78.3096 17 -9 5 8 96.0859 86.3939 17 -9 5 8 155.998 107.346 13 -9 5 7 4085.24 324.086 17 -9 5 7 4316.58 317.125 13 -9 5 6 16560.1 623.881 13 -9 5 5 11318.7 543.639 13 -9 5 4 97.0709 130.667 11 -9 5 4 789.250 214.963 13 -9 5 3 391.258 171.539 11 -9 5 3 301.383 189.972 13 -9 5 2 97.2327 130.301 11 -9 5 2 44.9586 143.300 13 -9 5 1 68.3120 134.931 11 -9 5 1 103.772 126.106 13 -9 5 0 1344.01 250.589 11 -9 5 0 1008.89 183.689 13 -9 5 -2 16467.3 663.661 18 -9 5 -3 7106.06 452.258 18 -9 5 -4 2076.87 263.592 18 -9 5 -5 2568.11 272.123 18 -9 5 -6 104.943 113.670 18 -9 5 -7 191.030 104.980 11 -9 5 -7 302.600 109.844 18 -9 5 -8 638.983 98.6678 10 -9 4 10 55.2269 44.2157 17 -9 4 9 1195.57 162.169 17 -9 4 9 1187.82 152.533 13 -9 4 8 1735.65 220.431 17 -9 4 8 1625.49 207.473 13 -9 4 7 9843.94 487.799 13 -9 4 6 5145.69 389.022 13 -9 4 5 67.5348 145.158 13 -9 4 4 5152.56 417.694 13 -9 4 4 4408.18 344.399 11 -9 4 3-29.2454 103.058 11 -9 4 3-37.2717 142.056 13 -9 4 2 8556.61 532.283 13 -9 4 2 8752.92 540.250 11 -9 4 1 24767.0 868.140 13 -9 4 0 20432.9 756.509 18 -9 4 0 18355.4 734.959 13 -9 4 -1 13536.9 622.099 18 -9 4 -1 11862.2 563.786 13 -9 4 -2 4573.52 404.535 18 -9 4 -3 5205.21 414.960 18 -9 4 -4 17682.9 687.790 18 -9 4 -5 219.836 152.417 18 -9 4 -6 3293.27 289.032 18 -9 4 -7 3607.98 274.167 18 -9 4 -8 2127.71 167.762 10 -9 4 -8 2655.49 201.125 18 -9 3 10 5591.89 294.954 16 -9 3 10 5801.38 283.961 13 -9 3 9 5576.32 326.948 17 -9 3 9 5769.59 330.791 16 -9 3 9 6392.19 351.331 13 -9 3 8 5164.38 339.832 16 -9 3 8 5929.10 373.891 13 -9 3 7 87.2938 92.7102 16 -9 3 7 51.6179 138.349 13 -9 3 6 2252.85 243.567 16 -9 3 6 2377.61 290.095 13 -9 3 5 8108.51 464.766 16 -9 3 5 8783.18 515.616 13 -9 3 4 1629.42 261.332 13 -9 3 3 31444.6 972.349 13 -9 3 1 10481.3 567.532 18 -9 3 0 810.829 220.648 18 -9 3 -1 10970.5 567.543 18 -9 3 -2 4770.98 412.621 18 -9 3 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269.899 16 -9 -2 5 16586.1 673.034 16 -9 -2 4 737.443 206.582 16 -9 -2 3 13262.2 550.140 7 -9 -2 2 1748.13 239.692 7 -9 -2 1 127.929 136.846 7 -9 -2 0 379.038 125.606 7 -9 -2 -1 511.030 126.535 7 -9 -2 -2 492.472 99.5097 18 -9 -3 10 90.6135 71.5186 16 9 3 -10 46.0017 71.7875 15 -9 -3 9-13.6313 78.6118 16 -9 -3 8 4.49538 99.5101 16 -9 -3 7 677.570 158.615 16 -9 -3 6 14348.0 566.309 16 -9 -3 5 4498.77 335.572 16 -9 -3 4 1595.20 222.919 16 -9 -3 4 1624.39 208.527 7 -9 -3 3 2687.64 274.071 16 -9 -3 3 2479.34 241.691 7 -9 -3 2 187.616 119.225 7 -9 -3 1 101.292 107.524 7 -9 -3 0 1368.38 161.703 7 -9 -3 -1 8015.25 316.590 7 9 4 -9 1221.25 133.539 15 -9 -4 8 1145.38 135.593 16 9 4 -8 1233.63 149.771 15 -9 -4 7 3157.00 231.447 16 9 4 -7 3621.60 245.124 15 -9 -4 6 2030.28 204.785 16 9 4 -6 2262.82 201.035 15 -9 -4 5 1099.62 168.611 16 9 4 -5 1152.18 146.276 15 -9 -4 4 316.154 111.526 16 9 4 -4 240.708 72.8178 15 -9 -4 3 2749.63 232.533 16 -9 -4 3 4085.76 248.212 7 -9 -4 2 1822.86 183.682 16 -9 -4 2 2291.09 186.728 7 -9 -4 1 1540.72 156.892 16 -9 -4 1 1826.38 156.809 7 -9 -4 0 1895.18 156.914 16 -10 9 0 93.3078 61.3415 11 -10 9 -1-73.4222 62.4882 11 -10 9 -2 1091.53 124.758 11 -10 9 -3 2948.59 186.828 11 -10 8 4 1460.98 138.923 17 -10 8 3 33.9176 52.3790 17 -10 8 3 129.532 59.0937 11 -10 8 2 325.860 92.1703 17 -10 8 2 549.195 109.737 11 -10 8 1 866.160 140.011 11 -10 8 0 744.107 131.661 11 -10 8 -1 3860.37 269.657 11 -10 8 -2 5196.63 307.098 11 -10 8 -3 7790.45 367.336 11 -10 8 -4 944.689 134.247 11 -10 8 -5-23.4418 47.5362 11 -10 7 6 2695.47 183.186 17 -10 7 5-1.22870 65.5668 17 -10 7 4 1127.87 160.071 17 -10 7 3 498.564 107.321 11 -10 7 2 1248.49 167.638 11 -10 7 1 7652.77 404.570 11 -10 7 0 4251.80 317.346 11 -10 7 -1 1626.29 218.602 11 -10 7 -2 558.786 170.810 11 -10 7 -3 81.0515 110.668 11 -10 7 -4 329.024 122.014 11 -10 7 -5 104.840 81.4180 11 -10 6 7 671.856 107.509 17 -10 6 6-91.4224 83.5001 17 -10 6 5 67.9034 88.4168 13 -10 6 4 683.577 143.864 13 -10 6 3 5245.46 330.956 13 -10 6 3 4701.82 315.297 11 -10 6 2 3996.56 291.422 13 -10 6 2 2881.73 281.331 11 -10 6 1 3838.99 281.625 13 -10 6 1 4142.14 350.832 11 -10 6 0 629.055 178.046 11 -10 6 -1 18.8580 132.822 11 -10 6 -2 165.955 133.442 11 -10 6 -3 1029.00 193.350 11 -10 6 -4 5.76386 99.5558 11 -10 6 -5 5391.81 328.577 11 -10 6 -6 1847.71 174.990 11 -10 5 8 461.967 87.4754 17 -10 5 7 184.917 90.3312 17 -10 5 7 170.583 85.4749 13 -10 5 6 499.565 126.208 13 -10 5 5 2074.89 218.719 13 -10 5 4 6029.28 374.299 13 -10 5 3 13307.3 547.969 13 -10 5 3 9936.10 486.447 11 -10 5 2 5640.54 368.057 13 -10 5 2 6320.01 402.032 11 -10 5 1 125.535 124.583 11 -10 5 1-131.109 103.365 13 -10 5 0 915.015 201.348 11 -10 5 0 643.896 130.088 13 -10 5 -1 107.143 151.235 11 -10 5 -2 324.717 160.966 11 -10 5 -3 874.522 186.402 11 -10 5 -4 4362.54 330.916 11 -10 5 -5 229.539 114.228 11 -10 5 -6 0.10436 63.2357 11 -10 4 8 491.947 98.8413 17 -10 4 8 825.559 125.533 13 -10 4 7-34.7216 75.3163 17 -10 4 7 53.2537 91.3199 13 -10 4 6 7131.52 385.621 13 -10 4 5 1708.29 221.580 13 -10 4 4 1839.75 234.874 13 -10 4 3 205.426 106.923 11 -10 4 3 170.805 131.987 13 -10 4 2 1072.47 201.607 11 -10 4 2 691.482 168.051 13 -10 4 1 120.570 133.242 11 -10 4 1 220.973 127.348 13 -10 4 0 1723.76 206.599 13 -10 4 -2 3931.57 315.417 18 -10 4 -3 9592.75 466.215 18 -10 4 -4 5141.08 325.141 18 -10 4 -5 83.6147 97.5655 18 -10 4 -6 374.957 97.0178 11 -10 4 -6 500.186 101.523 18 -10 3 9 4161.84 229.823 13 -10 3 8 3338.46 222.049 17 -10 3 8 5229.86 292.868 13 -10 3 7 4412.85 304.615 13 -10 3 6 634.909 163.785 13 -10 3 5 5.12644 131.805 13 -10 3 4 912.205 191.699 13 -10 3 3-128.958 95.6726 11 -10 3 3 58.5257 130.061 13 -10 3 2 1678.08 230.934 13 -10 3 1 420.512 137.600 13 -10 3 0 25035.4 757.031 13 -10 3 -1 6286.65 402.333 18 -10 3 -1 5198.18 328.668 13 -10 3 -2 197.828 148.907 18 -10 3 -3 1356.41 211.222 18 -10 3 -4 542.811 146.962 18 -10 3 -5 2995.72 235.307 18 -10 3 -6 6770.08 296.308 18 -10 2 9 3892.76 233.465 16 -10 2 9 4421.65 242.903 13 -10 2 8 420.969 104.066 16 -10 2 8 664.858 132.791 13 -10 2 7 69.3407 80.3992 16 -10 2 7 164.711 112.605 13 -10 2 6 392.853 115.375 16 -10 2 6 682.600 167.503 13 -10 2 5 865.816 153.436 16 -10 2 5 905.018 192.819 13 -10 2 4 7230.68 410.793 16 -10 2 4 8218.60 467.327 13 -10 2 3 11428.3 516.245 16 -10 2 3 14742.4 614.822 13 -10 2 2 1428.83 196.436 16 -10 2 0 599.140 203.870 18 -10 2 -1 526.517 166.784 18 -10 2 -2-39.4263 137.503 18 -10 2 -3 4005.27 303.670 18 -10 2 -4 2358.36 228.845 18 -10 2 -5 3142.13 224.350 18 -10 2 -6 2134.15 161.149 18 -10 1 10 2712.31 184.166 16 -10 1 9 149.121 81.4816 16 -10 1 9 63.3139 63.7427 13 -10 1 8 1317.79 173.389 16 -10 1 8 1324.49 167.555 13 -10 1 7 2816.43 249.558 16 -10 1 7 2709.85 252.661 13 -10 1 6 570.332 137.475 16 -10 1 6 820.424 165.602 13 -10 1 5 10869.6 503.400 16 -10 1 5 11852.9 535.337 13 -10 1 4 9714.54 485.790 16 -10 1 3 3328.30 300.078 16 -10 1 2 158.339 112.160 16 -10 1 1 2744.59 256.873 16 -10 1 0 572.507 183.937 18 -10 1 0 546.246 132.654 16 -10 1 -1-70.0834 124.972 18 -10 1 -1-134.482 78.9175 16 -10 1 -2 1876.21 217.642 18 -10 1 -3 4373.67 292.783 18 -10 1 -4 116.079 95.8585 18 -10 1 -5 366.876 89.2372 18 -10 0 10 299.762 77.8006 16 -10 0 9 1091.10 144.132 16 -10 0 9 768.419 104.690 13 -10 0 8 238.818 109.351 16 -10 0 8 34.9064 75.2279 13 -10 0 7 2647.88 244.017 16 -10 0 7 2781.30 242.930 13 -10 0 6 5928.47 367.388 16 -10 0 6 6347.60 373.999 13 -10 0 5 1569.87 221.685 16 -10 0 4 1121.41 186.249 16 -10 0 3 4646.00 335.116 16 -10 0 2 3749.04 305.969 16 -10 0 1 117.437 104.431 16 -10 0 0 1422.81 187.275 18 -10 0 0 1215.38 168.308 16 -10 0 -1 898.640 149.827 18 -10 0 -1 709.354 129.766 16 -10 0 -2 5727.30 303.492 18 -10 0 -2 2916.95 215.017 16 -10 0 -3 2804.76 206.469 18 -10 0 -4-33.0848 51.9411 18 -10 -1 9 122.348 70.7668 16 -10 -1 8 401.441 108.058 16 -10 -1 8 352.877 95.0229 13 -10 -1 7 4014.95 281.362 16 -10 -1 7 3749.35 257.526 13 -10 -1 6 2519.82 237.220 16 -10 -1 5 1756.15 212.787 16 -10 -1 4 1293.25 194.270 16 -10 -1 3 760.086 162.681 16 -10 -1 2 1075.78 167.956 16 -10 -1 1 781.101 142.080 16 -10 -1 0 742.441 131.604 16 -10 -1 -1 491.165 106.457 16 -10 -1 -2 680.072 97.7337 16 -10 -2 8 483.003 94.9559 16 -10 -2 7 736.052 124.075 16 -10 -2 7 767.608 113.129 13 -10 -2 6 138.051 84.9386 16 -10 -2 5 698.167 135.486 16 -10 -2 4 1371.02 170.762 16 -10 -2 3 7254.31 363.071 16 -10 -2 2 2944.96 234.796 16 -10 -2 1 56.7295 67.2469 16 -10 -2 0-21.4927 51.6049 16 -10 -3 6 2343.05 173.068 16 -10 -3 5 2758.97 195.442 16 -10 -3 4 4035.45 232.768 16 -10 -3 3 292.054 77.0801 16 -11 7 1 200.064 69.5157 11 -11 7 0 475.696 91.9971 11 -11 7 -1 465.973 94.3250 11 -11 7 -2 1304.12 136.647 11 -11 6 2 54.8849 55.1701 11 -11 6 2 58.3800 47.8526 13 -11 6 1 4523.02 262.486 11 -11 6 0 1441.27 164.362 11 -11 6 -1 2115.68 200.461 11 -11 6 -2 77.2165 76.6600 11 -11 6 -3 169.867 76.1757 11 -11 5 6 227.017 66.6493 13 -11 5 5 294.548 84.1035 13 -11 5 4 3004.19 207.611 13 -11 5 3 3837.85 236.262 13 -11 5 2 2504.24 191.223 13 -11 5 2 1439.73 154.714 11 -11 5 1 451.719 132.349 11 -11 5 1 668.441 100.885 13 -11 5 0 602.881 137.761 11 -11 5 -1 196.528 102.544 11 -11 5 -2 106.839 86.8119 11 -11 5 -3 556.434 111.439 11 -11 5 -4 1313.22 137.234 11 -11 4 7 236.159 60.9309 13 -11 4 6 147.978 57.3348 17 -11 4 6 326.850 84.7210 13 -11 4 5 1983.36 173.925 13 -11 4 4 3542.83 241.113 13 -11 4 3 2941.89 224.395 13 -11 4 2 144.580 80.9130 11 -11 4 2 124.780 77.3829 13 -11 4 1 242.229 101.459 11 -11 4 1 196.731 69.0949 13 -11 4 0 185.058 99.4719 11 -11 4 -1 1041.20 156.823 11 -11 4 -2 2479.24 213.794 11 -11 4 -3 4796.16 266.780 11 -11 4 -4 949.018 116.466 11 -11 3 7 2117.91 158.572 13 -11 3 6 5050.55 263.475 13 -11 3 5 6338.90 313.393 13 -11 3 4 667.967 129.454 13 -11 3 3 704.527 134.894 13 -11 3 2-45.7407 69.9722 11 -11 3 2-30.3285 75.6397 13 -11 3 1 904.341 140.629 11 -11 3 1 742.690 119.517 13 -11 3 0 1481.18 180.346 11 -11 3 -1 2782.90 230.114 11 -11 3 -3 676.345 111.511 11 -11 2 7 88.8040 63.0923 13 -11 2 6 52.8579 75.4110 13 -11 2 5-20.6372 78.2775 13 -11 2 4 668.928 137.653 13 -11 2 3 2191.54 211.363 13 -11 2 2 5667.51 308.826 13 -11 2 2 4477.77 256.238 11 -11 2 1 4920.99 267.244 13 -11 2 1 5462.03 298.521 11 -11 2 0 247.237 68.6293 13 -11 1 7 348.106 78.0314 13 -11 1 6 18.7647 63.6324 13 -11 1 5 267.869 65.8475 16 -11 1 5 451.238 103.273 13 -11 1 4 378.940 80.6560 16 -11 1 4 708.650 124.294 13 -11 1 3 590.269 118.855 13 -11 1 2 5538.01 286.314 13 -11 1 1 504.430 95.7307 13 -11 0 6 3419.45 200.553 13 -11 0 5 4731.03 244.836 13 -11 0 4 534.036 91.1330 16 -11 0 4 855.373 122.392 13 -11 0 3 829.820 114.755 13 -11 0 2 117.492 59.6939 13 0 0 0 0.00 0.00 0 ; _shelx_hkl_checksum 52018 loop_ _space_group_symop_operation_xyz 'x, y, z' '-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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu Cu 0.0000 0.0000 0.0000 0.01616(19) Uani 1 2 d S . P . . N1B N -0.3501(3) -0.1331(3) -0.2577(2) 0.0228(6) Uani 1 1 d D . . . . H1B H -0.437(3) -0.138(5) -0.288(3) 0.034 Uiso 1 1 d D U . . . C2B C -0.2871(4) -0.0627(4) -0.1561(3) 0.0207(7) Uani 1 1 d . . . . . H2B H -0.3346 -0.0139 -0.1068 0.025 Uiso 1 1 calc R U . . . N3B N -0.1511(3) -0.0708(3) -0.1345(2) 0.0190(6) Uani 1 1 d . . . . . C4B C -0.1252(4) -0.1514(4) -0.2265(3) 0.0198(7) Uani 1 1 d . . . . . H4B H -0.0353 -0.1748 -0.2344 0.024 Uiso 1 1 calc R U . . . C5B C -0.2491(4) -0.1922(4) -0.3044(3) 0.0209(7) Uani 1 1 d . . . . . C6B C -0.2794(4) -0.2814(4) -0.4139(3) 0.0250(7) Uani 1 1 d . . . . . C7B C -0.4042(5) -0.2930(5) -0.4852(3) 0.0375(10) Uani 1 1 d . . . . . H7B H -0.4709 -0.2405 -0.4629 0.045 Uiso 1 1 calc R U . . . C8B C -0.4317(6) -0.3808(6) -0.5884(3) 0.0456(11) Uani 1 1 d . . . . . H8B H -0.5178 -0.3890 -0.6361 0.055 Uiso 1 1 calc R U . . . C9B C -0.3351(5) -0.4557(5) -0.6220(3) 0.0428(11) Uani 1 1 d . . . . . H9B H -0.3534 -0.5143 -0.6930 0.051 Uiso 1 1 calc R U . . . C10B C -0.2114(5) -0.4457(5) -0.5523(3) 0.0408(10) Uani 1 1 d . . . . . H10B H -0.1449 -0.4980 -0.5754 0.049 Uiso 1 1 calc R U . . . C11B C -0.1841(4) -0.3597(5) -0.4491(3) 0.0328(9) Uani 1 1 d . . . . . H11B H -0.0992 -0.3541 -0.4016 0.039 Uiso 1 1 calc R U . . . N1A N -0.2190(3) -0.3371(3) 0.1025(2) 0.0232(6) Uani 1 1 d D . . . . H1A H -0.219(5) -0.414(3) 0.119(4) 0.035 Uiso 1 1 d D U . . . C2A C -0.1037(4) -0.2568(4) 0.0722(3) 0.0228(7) Uani 1 1 d . . . . . H2A H -0.0117 -0.2769 0.0660 0.027 Uiso 1 1 calc R U . . . N3A N -0.1358(3) -0.1457(3) 0.0520(2) 0.0188(6) Uani 1 1 d . . . . . C4A C -0.2790(4) -0.1564(4) 0.0700(3) 0.0195(7) Uani 1 1 d . . . . . H4A H -0.3321 -0.0912 0.0613 0.023 Uiso 1 1 calc R U . . . C5A C -0.3327(4) -0.2753(4) 0.1022(2) 0.0194(7) Uani 1 1 d . . . . . C6A C -0.4780(4) -0.3365(4) 0.1297(3) 0.0212(7) Uani 1 1 d . . . . . C7A C -0.5286(4) -0.4809(4) 0.1310(3) 0.0241(7) Uani 1 1 d . . . . . H7A H -0.4679 -0.5421 0.1144 0.029 Uiso 1 1 calc R U . . . C8A C -0.6664(5) -0.5361(4) 0.1562(3) 0.0314(9) Uani 1 1 d . . . . . H8A H -0.6991 -0.6346 0.1577 0.038 Uiso 1 1 calc R U . . . C9A C -0.7573(4) -0.4494(5) 0.1792(3) 0.0330(9) Uani 1 1 d . . . . . H9A H -0.8528 -0.4883 0.1954 0.040 Uiso 1 1 calc R U . . . C10A C -0.7076(5) -0.3052(5) 0.1784(4) 0.0387(10) Uani 1 1 d . . . . . H10A H -0.7692 -0.2447 0.1943 0.046 Uiso 1 1 calc R U . . . C11A C -0.5681(4) -0.2490(5) 0.1545(3) 0.0330(9) Uani 1 1 d . . . . . H11A H -0.5341 -0.1496 0.1551 0.040 Uiso 1 1 calc R U . . . Cl Cl -0.21727(9) 0.26311(9) 0.13288(7) 0.0245(2) Uani 1 1 d . . . . . O1 O -0.1434(3) 0.1819(3) 0.0647(2) 0.0311(6) Uani 1 1 d . . . . . O2 O -0.1656(3) 0.2691(4) 0.2382(2) 0.0433(8) Uani 1 1 d . . . . . O3 O -0.3760(3) 0.1947(4) 0.1031(3) 0.0518(9) Uani 1 1 d . . . . . O4 O -0.1747(5) 0.4106(4) 0.1304(4) 0.0629(11) Uani 1 1 d . . . . . C12 C 0.1393(10) 0.8326(10) 0.3981(6) 0.095(3) Uani 1 1 d . . . . . H12A H 0.0964 0.7445 0.3362 0.142 Uiso 1 1 calc R U . . . H12B H 0.2153 0.9087 0.3818 0.142 Uiso 1 1 calc R U . . . H12C H 0.0584 0.8703 0.4198 0.142 Uiso 1 1 calc R U . . . C13 C 0.2106(8) 0.7945(9) 0.4825(5) 0.0720(19) Uani 1 1 d . . . . . H13A H 0.2796 0.7412 0.4559 0.086 Uiso 1 1 calc R U . . . H13B H 0.1309 0.7264 0.5039 0.086 Uiso 1 1 calc R U . . . C14 C 0.3055(6) 0.9361(7) 0.5838(4) 0.0518(13) Uani 1 1 d . . . . . H14 H 0.3884 1.0044 0.5637 0.062 Uiso 1 1 calc R U . . . C15 C 0.2024(7) 1.0162(7) 0.6278(4) 0.0603(15) Uani 1 1 d . . . . . H15A H 0.1658 1.0587 0.5778 0.091 Uiso 1 1 calc R U . . . H15B H 0.2580 1.0953 0.6930 0.091 Uiso 1 1 calc R U . . . H15C H 0.1161 0.9467 0.6414 0.091 Uiso 1 1 calc R U . . . O5 O 0.3701(3) 0.8788(4) 0.6566(2) 0.0396(7) Uani 1 1 d D . . . . H5 H 0.306(5) 0.829(6) 0.680(4) 0.059 Uiso 1 1 d D U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu 0.0162(3) 0.0152(3) 0.0177(3) 0.0068(3) 0.0034(2) 0.0046(3) N1B 0.0214(14) 0.0263(15) 0.0203(14) 0.0040(11) 0.0024(11) 0.0117(12) C2B 0.0216(16) 0.0210(16) 0.0208(16) 0.0054(13) 0.0049(13) 0.0100(13) N3B 0.0214(14) 0.0173(13) 0.0177(13) 0.0066(11) 0.0028(11) 0.0053(11) C4B 0.0182(15) 0.0234(17) 0.0204(16) 0.0084(13) 0.0050(13) 0.0091(13) C5B 0.0211(16) 0.0211(16) 0.0226(17) 0.0079(13) 0.0070(13) 0.0087(13) C6B 0.0240(17) 0.0285(18) 0.0230(17) 0.0074(14) 0.0040(14) 0.0108(15) C7B 0.038(2) 0.053(3) 0.0225(19) 0.0041(17) 0.0020(16) 0.025(2) C8B 0.045(3) 0.062(3) 0.024(2) 0.0010(19) -0.0040(18) 0.027(2) C9B 0.049(3) 0.054(3) 0.0196(18) -0.0010(18) 0.0053(17) 0.021(2) C10B 0.041(2) 0.050(3) 0.031(2) -0.0001(18) 0.0086(18) 0.025(2) C11B 0.0282(19) 0.042(2) 0.0256(18) 0.0034(16) 0.0035(15) 0.0159(17) N1A 0.0248(15) 0.0186(14) 0.0284(15) 0.0131(12) 0.0038(12) 0.0057(12) C2A 0.0192(16) 0.0202(17) 0.0299(18) 0.0116(14) 0.0038(14) 0.0049(13) N3A 0.0170(13) 0.0175(13) 0.0218(13) 0.0086(11) 0.0031(11) 0.0037(11) C4A 0.0171(15) 0.0188(16) 0.0224(16) 0.0074(13) 0.0024(12) 0.0055(13) C5A 0.0187(16) 0.0192(16) 0.0185(15) 0.0057(12) -0.0001(12) 0.0056(13) C6A 0.0208(16) 0.0215(17) 0.0191(15) 0.0085(13) 0.0017(13) 0.0030(13) C7A 0.0279(18) 0.0215(17) 0.0173(15) 0.0042(13) 0.0038(13) 0.0021(14) C8A 0.035(2) 0.0258(19) 0.0214(17) 0.0067(14) 0.0056(15) -0.0067(16) C9A 0.0203(17) 0.042(2) 0.031(2) 0.0136(17) 0.0054(15) -0.0003(16) C10A 0.0249(19) 0.044(2) 0.055(3) 0.024(2) 0.0122(18) 0.0133(18) C11A 0.0237(18) 0.032(2) 0.052(2) 0.0242(18) 0.0102(17) 0.0099(16) Cl 0.0239(4) 0.0237(4) 0.0324(4) 0.0111(3) 0.0105(3) 0.0136(3) O1 0.0402(15) 0.0319(14) 0.0283(13) 0.0084(11) 0.0127(11) 0.0217(12) O2 0.0380(16) 0.069(2) 0.0283(14) 0.0108(14) 0.0109(12) 0.0288(15) O3 0.0216(15) 0.083(3) 0.057(2) 0.0337(19) 0.0085(14) 0.0141(15) O4 0.066(2) 0.0317(18) 0.108(3) 0.0313(19) 0.023(2) 0.0301(17) C12 0.113(6) 0.125(7) 0.062(4) 0.022(4) 0.018(4) 0.070(6) C13 0.071(4) 0.116(6) 0.058(3) 0.031(4) 0.025(3) 0.067(4) C14 0.037(2) 0.085(4) 0.052(3) 0.040(3) 0.014(2) 0.028(3) C15 0.066(4) 0.064(3) 0.047(3) 0.002(2) -0.008(3) 0.040(3) O5 0.0283(15) 0.061(2) 0.0373(16) 0.0202(14) 0.0059(12) 0.0223(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N3A Cu N3A 180.0 2 . ? N3A Cu N3B 89.10(11) 2 . ? N3A Cu N3B 90.90(11) . . ? N3A Cu N3B 90.90(11) 2 2 ? N3A Cu N3B 89.10(11) . 2 ? N3B Cu N3B 180.0 . 2 ? C2B N1B C5B 108.2(3) . . ? C2B N1B H1B 125(3) . . ? C5B N1B H1B 127(3) . . ? N3B C2B N1B 110.8(3) . . ? N3B C2B H2B 124.6 . . ? N1B C2B H2B 124.6 . . ? C2B N3B C4B 106.5(3) . . ? C2B N3B Cu 131.9(2) . . ? C4B N3B Cu 121.5(2) . . ? C5B C4B N3B 109.4(3) . . ? C5B C4B H4B 125.3 . . ? N3B C4B H4B 125.3 . . ? C4B C5B N1B 105.1(3) . . ? C4B C5B C6B 130.5(3) . . ? N1B C5B C6B 124.4(3) . . ? C11B C6B C7B 118.3(3) . . ? C11B C6B C5B 119.9(3) . . ? C7B C6B C5B 121.8(3) . . ? C8B C7B C6B 120.5(4) . . ? C8B C7B H7B 119.8 . . ? C6B C7B H7B 119.8 . . ? C9B C8B C7B 120.4(4) . . ? C9B C8B H8B 119.8 . . ? C7B C8B H8B 119.8 . . ? C8B C9B C10B 119.8(4) . . ? C8B C9B H9B 120.1 . . ? C10B C9B H9B 120.1 . . ? C9B C10B C11B 120.1(4) . . ? C9B C10B H10B 119.9 . . ? C11B C10B H10B 119.9 . . ? C10B C11B C6B 120.9(4) . . ? C10B C11B H11B 119.6 . . ? C6B C11B H11B 119.6 . . ? C2A N1A C5A 108.6(3) . . ? C2A N1A H1A 124(3) . . ? C5A N1A H1A 128(3) . . ? N3A C2A N1A 110.3(3) . . ? N3A C2A H2A 124.9 . . ? N1A C2A H2A 124.9 . . ? C2A N3A C4A 106.6(3) . . ? C2A N3A Cu 124.5(2) . . ? C4A N3A Cu 128.8(2) . . ? C5A C4A N3A 109.3(3) . . ? C5A C4A H4A 125.3 . . ? N3A C4A H4A 125.3 . . ? C4A C5A N1A 105.1(3) . . ? C4A C5A C6A 131.4(3) . . ? N1A C5A C6A 123.5(3) . . ? C11A C6A C7A 118.8(3) . . ? C11A C6A C5A 119.4(3) . . ? C7A C6A C5A 121.8(3) . . ? C8A C7A C6A 120.6(4) . . ? C8A C7A H7A 119.7 . . ? C6A C7A H7A 119.7 . . ? C7A C8A C9A 120.6(4) . . ? C7A C8A H8A 119.7 . . ? C9A C8A H8A 119.7 . . ? C8A C9A C10A 119.3(4) . . ? C8A C9A H9A 120.4 . . ? C10A C9A H9A 120.4 . . ? C9A C10A C11A 120.1(4) . . ? C9A C10A H10A 119.9 . . ? C11A C10A H10A 119.9 . . ? C6A C11A C10A 120.7(4) . . ? C6A C11A H11A 119.7 . . ? C10A C11A H11A 119.7 . . ? O3 Cl O4 110.8(2) . . ? O3 Cl O1 110.5(2) . . ? O4 Cl O1 109.0(2) . . ? O3 Cl O2 109.75(19) . . ? O4 Cl O2 107.8(2) . . ? O1 Cl O2 108.92(17) . . ? C13 C12 H12A 109.5 . . ? C13 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C13 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C12 C13 C14 113.8(6) . . ? C12 C13 H13A 108.8 . . ? C14 C13 H13A 108.8 . . ? C12 C13 H13B 108.8 . . ? C14 C13 H13B 108.8 . . ? H13A C13 H13B 107.7 . . ? O5 C14 C15 111.9(4) . . ? O5 C14 C13 106.1(4) . . ? C15 C14 C13 109.9(4) . . ? O5 C14 H14 109.6 . . ? C15 C14 H14 109.6 . . ? C13 C14 H14 109.6 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 O5 H5 113(4) . . ? 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 N3A 1.995(3) 2 ? Cu N3A 1.995(3) . ? Cu N3B 2.005(3) . ? Cu N3B 2.005(3) 2 ? N1B C2B 1.344(4) . ? N1B C5B 1.381(4) . ? N1B H1B 0.858(10) . ? C2B N3B 1.311(4) . ? C2B H2B 0.9500 . ? N3B C4B 1.380(4) . ? C4B C5B 1.368(5) . ? C4B H4B 0.9500 . ? C5B C6B 1.460(5) . ? C6B C11B 1.392(5) . ? C6B C7B 1.395(5) . ? C7B C8B 1.388(6) . ? C7B H7B 0.9500 . ? C8B C9B 1.374(7) . ? C8B H8B 0.9500 . ? C9B C10B 1.380(6) . ? C9B H9B 0.9500 . ? C10B C11B 1.384(6) . ? C10B H10B 0.9500 . ? C11B H11B 0.9500 . ? N1A C2A 1.337(5) . ? N1A C5A 1.380(5) . ? N1A H1A 0.858(10) . ? C2A N3A 1.319(5) . ? C2A H2A 0.9500 . ? N3A C4A 1.378(4) . ? C4A C5A 1.363(5) . ? C4A H4A 0.9500 . ? C5A C6A 1.468(5) . ? C6A C11A 1.385(6) . ? C6A C7A 1.389(5) . ? C7A C8A 1.380(5) . ? C7A H7A 0.9500 . ? C8A C9A 1.382(6) . ? C8A H8A 0.9500 . ? C9A C10A 1.385(6) . ? C9A H9A 0.9500 . ? C10A C11A 1.389(6) . ? C10A H10A 0.9500 . ? C11A H11A 0.9500 . ? Cl O3 1.412(3) . ? Cl O4 1.423(3) . ? Cl O1 1.433(3) . ? Cl O2 1.446(3) . ? C12 C13 1.465(9) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.622(9) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 O5 1.438(5) . ? C14 C15 1.499(7) . ? C14 H14 1.0000 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? O5 H5 0.827(10) . ? _cod_database_fobs_code 2023227