#------------------------------------------------------------------------------ #$Date: 2019-12-04 09:38:34 +0200 (Wed, 04 Dec 2019) $ #$Revision: 244895 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556423.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_1556423 loop_ _publ_author_name 'Rancan, M.' 'Carlotto, A.' 'Bottaro, G.' 'Armelao, L.' _publ_section_title ; Effect of Coordinating Solvents on the Structure of Cu(II)-4,4'-bipyridine Coordination Polymers ; _journal_name_full Inorganics _journal_page_first 103 _journal_paper_doi 10.3390/inorganics7080103 _journal_volume 7 _journal_year 2019 _chemical_formula_moiety '0.5(C52 H60 Cu2 N12 O4), 2(Cl O4), 2(C10 H8 N2)' _chemical_formula_sum 'C46 H46 Cl2 Cu N10 O10' _chemical_formula_weight 1033.37 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _cell_angle_alpha 90 _cell_angle_beta 106.641(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.2921(4) _cell_length_b 15.7544(4) _cell_length_c 15.3205(5) _cell_measurement_reflns_used 7831 _cell_measurement_temperature 301(3) _cell_measurement_theta_max 29.0590 _cell_measurement_theta_min 2.4780 _cell_volume 2380.11(14) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment air _diffrn_ambient_temperature 301(3) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1274 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -3.00 87.00 0.2500 20.0000 omega____ theta____ kappa____ phi______ frames - 18.5219 57.0000 -120.0000 360 #__ type_ start__ end____ width___ exp.time_ 2 omega -50.00 40.00 0.2500 20.0000 omega____ theta____ kappa____ phi______ frames - 18.5219 -57.0000 120.0000 360 #__ type_ start__ end____ width___ exp.time_ 3 omega -25.00 23.00 0.2500 20.0000 omega____ theta____ kappa____ phi______ frames - -18.6000 -99.0000 -60.0000 192 #__ type_ start__ end____ width___ exp.time_ 4 omega -89.00 11.00 0.2500 20.0000 omega____ theta____ kappa____ phi______ frames - -18.6000 -77.0000 0.0000 400 #__ type_ start__ end____ width___ exp.time_ 5 omega 34.00 59.00 0.2500 20.0000 omega____ theta____ kappa____ phi______ frames - 18.5219 179.0000 120.0000 100 #__ type_ start__ end____ width___ exp.time_ 6 omega -44.00 54.00 0.2500 20.0000 omega____ theta____ kappa____ phi______ frames - -18.6000 38.0000 -30.0000 392 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0435605000 _diffrn_orient_matrix_UB_12 -0.0288499000 _diffrn_orient_matrix_UB_13 -0.0134648000 _diffrn_orient_matrix_UB_21 -0.0297973000 _diffrn_orient_matrix_UB_22 -0.0342177000 _diffrn_orient_matrix_UB_23 0.0174309000 _diffrn_orient_matrix_UB_31 -0.0489602000 _diffrn_orient_matrix_UB_32 -0.0048702000 _diffrn_orient_matrix_UB_33 -0.0429789000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0176 _diffrn_reflns_av_unetI/netI 0.0134 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 19893 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.315 _diffrn_reflns_theta_min 2.133 _diffrn_source 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.640 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.84772 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark blue' _exptl_crystal_density_diffrn 1.442 _exptl_crystal_description block _exptl_crystal_F_000 1070 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.347 _refine_diff_density_min -0.253 _refine_diff_density_rms 0.042 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 315 _refine_ls_number_reflns 4830 _refine_ls_number_restraints 237 _refine_ls_restrained_S_all 1.003 _refine_ls_R_factor_all 0.0384 _refine_ls_R_factor_gt 0.0338 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+1.0563P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0914 _refine_ls_wR_factor_ref 0.0951 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4256 _reflns_number_total 4830 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file 4.cif _cod_data_source_block 4 _cod_database_code 1556423 _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. ; _reflns_odcompleteness_completeness 99.25 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 3.a Aromatic/amide H refined with riding coordinates: C1(H1), C11(H11), C9(H9), C2(H2), C4(H4), C3(H3), C10(H10), C8(H8), C7(H7), C16(H16), C21(H21), C17(H17), C15(H15), C20(H20), C22(H22), C23(H23), C14(H14) 3.b Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C13(H13A,H13B,H13C) ; _shelx_res_file ; TITL 4 in P2(1)/n 4.res created by SHELXL-2018/3 at 14:25:39 on 18-Jul-2019 REM Old TITL 4 in P21/n #14 REM SHELXT solution in P2(1)/n REM R1 0.177, Rweak 0.012, Alpha 0.042, Orientation as input REM Formula found by SHELXT: C56 N4 O6 Cl2 Cu CELL 0.71073 10.292094 15.754451 15.320482 90 106.6413 90 ZERR 2 0.00038 0.000444 0.000469 0 0.0035 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cl Cu N O UNIT 92 92 4 2 20 20 RIGU L.S. 50 PLAN 10 BIND Cu1 O1 BOND $H LIST 4 MORE -1 CONF fmap 2 acta OMIT 1 5 1 OMIT -2 7 3 OMIT 3 0 3 REM REM REM WGHT 0.048000 1.056300 FVAR 0.30441 CU1 4 1.000000 0.500000 0.500000 10.50000 0.04003 0.02031 = 0.02226 0.00007 -0.00172 0.00041 CL1 3 1.088716 0.726048 0.054572 11.00000 0.07926 0.06879 = 0.06643 0.00096 0.04348 -0.00354 O1 6 1.196496 0.508686 0.433228 11.00000 0.04231 0.04415 = 0.03967 -0.00748 0.01444 -0.00107 N2 5 0.589035 0.908366 0.093636 11.00000 0.03754 0.02713 = 0.02686 0.00444 0.00369 0.00148 N1 5 0.912712 0.592589 0.410760 11.00000 0.03596 0.02667 = 0.02634 0.00361 0.00592 0.00316 C6 1 0.720032 0.785855 0.221497 11.00000 0.03503 0.03070 = 0.02961 0.00712 0.00952 0.00473 N3 5 1.368831 0.532808 0.371514 11.00000 0.05276 0.07540 = 0.04907 0.00191 0.01855 -0.01577 C5 1 0.788757 0.720129 0.287872 11.00000 0.03329 0.03095 = 0.02999 0.00769 0.00951 0.00380 C1 1 0.828068 0.648067 0.430661 11.00000 0.05483 0.04018 = 0.03255 0.01157 0.02072 0.01222 AFIX 43 H1 2 0.811011 0.643861 0.486924 11.00000 -1.20000 AFIX 0 C11 1 1.299397 0.486961 0.413993 11.00000 0.04466 0.04648 = 0.03764 -0.00215 0.01253 -0.00253 AFIX 43 H11 2 1.331451 0.432502 0.431252 11.00000 -1.20000 AFIX 0 C9 1 0.538324 0.883475 0.160722 11.00000 0.04249 0.04539 = 0.04190 0.01406 0.01574 0.01545 AFIX 43 H9 2 0.457598 0.907719 0.164258 11.00000 -1.20000 AFIX 0 C2 1 0.937394 0.600943 0.330181 11.00000 0.05424 0.04809 = 0.03734 0.01255 0.02042 0.02339 AFIX 43 H2 2 0.996813 0.562960 0.315219 11.00000 -1.20000 AFIX 0 C4 1 0.879021 0.663090 0.268353 11.00000 0.05602 0.05286 = 0.03344 0.01579 0.02235 0.02170 AFIX 43 H4 2 0.900156 0.666833 0.213385 11.00000 -1.20000 AFIX 0 C3 1 0.764243 0.711637 0.371842 11.00000 0.05478 0.04259 = 0.03871 0.01389 0.02458 0.02070 AFIX 43 H3 2 0.705035 0.748615 0.388499 11.00000 -1.20000 AFIX 0 C10 1 0.704141 0.871427 0.089847 11.00000 0.04884 0.04700 = 0.04064 0.01898 0.02047 0.01007 AFIX 43 H10 2 0.740519 0.887234 0.043251 11.00000 -1.20000 AFIX 0 C8 1 0.600008 0.823585 0.224894 11.00000 0.04641 0.04900 = 0.04127 0.01875 0.02182 0.01683 AFIX 43 H8 2 0.561013 0.808532 0.270451 11.00000 -1.20000 AFIX 0 C7 1 0.771781 0.811164 0.151317 11.00000 0.04204 0.05121 = 0.04683 0.02187 0.02206 0.01625 AFIX 43 H7 2 0.851853 0.787512 0.145815 11.00000 -1.20000 AFIX 0 O4 6 1.082184 0.676249 -0.023682 11.00000 0.16126 0.09983 = 0.09501 -0.03390 0.07934 -0.04888 C18 1 0.225255 0.915861 0.435285 11.00000 0.05984 0.06090 = 0.05104 0.00772 0.01941 0.01785 O2 6 1.044500 0.679492 0.117988 11.00000 0.17854 0.12111 = 0.13178 0.03150 0.11917 0.00622 C19 1 0.165692 0.921601 0.512490 11.00000 0.05861 0.06479 = 0.05165 0.00944 0.01927 0.01836 O5 6 1.224134 0.754881 0.091699 11.00000 0.08791 0.15842 = 0.10813 -0.02341 0.03758 -0.01592 N4 5 0.336308 0.906302 0.288130 11.00000 0.11477 0.12104 = 0.07151 0.02563 0.05213 0.05079 O3 6 1.008017 0.800318 0.031004 11.00000 0.13785 0.09986 = 0.13820 0.01611 0.03841 0.02868 N5 5 0.050431 0.933488 0.658665 11.00000 0.10499 0.15308 = 0.07688 0.02986 0.04909 0.05168 C16 1 0.310018 0.977886 0.419752 11.00000 0.08209 0.07666 = 0.07642 0.00293 0.03790 0.00390 AFIX 43 H16 2 0.332059 1.024680 0.458169 11.00000 -1.20000 AFIX 0 C21 1 0.061207 0.870112 0.519620 11.00000 0.08121 0.08370 = 0.08255 0.01202 0.03781 0.00586 AFIX 43 H21 2 0.025794 0.829541 0.475062 11.00000 -1.20000 AFIX 0 C17 1 0.198375 0.849080 0.374929 11.00000 0.11647 0.07646 = 0.07517 -0.01041 0.04407 -0.00334 AFIX 43 H17 2 0.141818 0.805246 0.382154 11.00000 -1.20000 AFIX 0 C15 1 0.362056 0.969902 0.346442 11.00000 0.09073 0.11100 = 0.09109 0.02949 0.05008 0.01674 AFIX 43 H15 2 0.419478 1.012546 0.337593 11.00000 -1.20000 AFIX 0 C20 1 0.210791 0.979952 0.582202 11.00000 0.08493 0.10578 = 0.06770 -0.01334 0.02992 0.00687 AFIX 43 H20 2 0.281395 1.016812 0.582256 11.00000 -1.20000 AFIX 0 C22 1 0.008367 0.878471 0.593109 11.00000 0.08775 0.11632 = 0.10509 0.03942 0.05395 0.02167 AFIX 43 H22 2 -0.061859 0.842306 0.595682 11.00000 -1.20000 AFIX 0 C12 1 1.324147 0.616877 0.338028 11.00000 0.10901 0.08055 = 0.09145 0.02793 0.02224 -0.02860 AFIX 137 H12A 2 1.280964 0.614368 0.273620 11.00000 -1.50000 H12B 2 1.400921 0.654237 0.349880 11.00000 -1.50000 H12C 2 1.260910 0.637800 0.368369 11.00000 -1.50000 AFIX 0 C13 1 1.487540 0.497023 0.350543 11.00000 0.06356 0.17370 = 0.09571 0.00844 0.04756 -0.00348 AFIX 137 H13A 2 1.508200 0.442551 0.379253 11.00000 -1.50000 H13B 2 1.563594 0.534329 0.372819 11.00000 -1.50000 H13C 2 1.468752 0.490700 0.285790 11.00000 -1.50000 AFIX 0 C23 1 0.149808 0.982934 0.651854 11.00000 0.10881 0.14428 = 0.06474 -0.01600 0.02926 0.03091 AFIX 43 H23 2 0.181762 1.023135 0.697408 11.00000 -1.20000 AFIX 0 C14 1 0.255406 0.847148 0.303598 11.00000 0.15192 0.10132 = 0.06708 -0.00689 0.04906 0.02722 AFIX 43 H14 2 0.235356 0.801121 0.263989 11.00000 -1.20000 AFIX 0 HKLF 4 REM 4 in P2(1)/n REM wR2 = 0.0951, GooF = S = 1.024, Restrained GooF = 1.003 for all data REM R1 = 0.0338 for 4256 Fo > 4sig(Fo) and 0.0384 for all 4830 data REM 315 parameters refined using 237 restraints END WGHT 0.0483 1.0090 REM Highest difference peak 0.347, deepest hole -0.253, 1-sigma level 0.042 Q1 1 1.2000 0.7009 0.1198 11.00000 0.05 0.35 Q2 1 0.9617 0.6933 0.0599 11.00000 0.05 0.29 Q3 1 0.9409 0.7485 0.0225 11.00000 0.05 0.28 Q4 1 1.0954 0.8001 0.0237 11.00000 0.05 0.27 Q5 1 1.0712 0.7969 0.0056 11.00000 0.05 0.26 Q6 1 0.7341 0.7942 0.1852 11.00000 0.05 0.25 Q7 1 0.6616 0.8028 0.2217 11.00000 0.05 0.24 Q8 1 0.7563 0.7557 0.2579 11.00000 0.05 0.23 Q9 1 1.0375 0.7260 -0.0408 11.00000 0.05 0.22 Q10 1 0.6794 0.8187 0.2357 11.00000 0.05 0.22 ; _shelx_res_checksum 94448 _shelx_hkl_file ; 0 0 -2 1840.32 22.65 0 0 2 1811.46 22.66 0 0 -2 1767.83 22.72 0 0 3 0.00 0.08 0 0 -3 0.10 0.09 0 0 -3 0.02 0.07 0 0 3 0.28 0.08 0 0 -3 0.01 0.05 0 0 3 0.04 0.05 0 0 -3 0.14 0.09 0 0 4 610.74 7.93 0 0 -4 597.87 7.77 0 0 4 606.38 7.77 0 0 -4 625.11 7.94 0 0 4 610.17 7.95 0 0 -4 621.38 7.93 0 0 -5 -0.02 0.08 0 0 5 -0.04 0.12 0 0 -5 0.03 0.06 0 0 5 -0.04 0.08 0 0 -5 0.21 0.13 0 0 5 0.07 0.09 0 0 6 21.71 0.49 0 0 -6 21.16 0.61 0 0 6 20.82 0.61 0 0 6 20.53 0.62 0 0 -6 21.47 0.49 0 0 -6 21.62 0.61 0 0 -7 0.01 0.09 0 0 -7 0.17 0.09 0 0 -7 0.09 0.14 0 0 7 0.00 0.08 0 0 7 0.04 0.10 0 0 7 0.32 0.15 0 0 -8 4.63 0.34 0 0 8 4.00 0.31 0 0 8 3.94 0.22 0 0 9 0.07 0.10 0 0 -9 0.00 0.17 0 0 9 0.14 0.15 0 0 10 35.62 1.04 0 0 10 38.12 1.23 0 0 -10 37.37 1.07 0 0 10 36.35 0.82 0 0 11 0.16 0.11 0 0 -11 -0.18 0.21 0 0 11 0.04 0.18 0 0 11 0.25 0.25 0 0 -12 159.74 2.97 0 0 12 162.85 3.02 0 0 12 159.74 3.26 0 0 12 165.74 2.55 0 0 -13 0.05 0.20 0 0 13 -0.11 0.24 0 0 13 0.22 0.13 0 0 13 0.46 0.32 0 0 14 215.33 3.86 0 0 -14 219.71 3.88 0 0 14 213.37 4.25 0 0 15 0.31 0.25 0 0 -15 0.59 0.26 0 0 15 0.48 0.34 0 0 16 0.63 0.27 0 0 16 0.38 0.33 0 0 -16 0.19 0.20 0 0 -17 0.09 0.20 0 0 17 0.03 0.33 0 0 17 0.56 0.27 0 0 18 27.21 1.46 0 1 -2 319.07 4.22 0 -1 2 321.01 4.14 0 -1 2 308.20 4.19 0 -1 -2 321.17 4.10 0 -1 -2 318.60 4.19 0 -1 3 1.42 0.14 0 1 -3 1.38 0.15 0 -1 -3 1.50 0.14 0 1 3 1.43 0.13 0 -1 -3 1.93 0.14 0 1 -3 1.27 0.11 0 1 -3 1.50 0.11 0 -1 3 1.48 0.11 0 -1 3 1.59 0.12 0 -1 -4 842.84 10.64 0 1 4 820.13 10.66 0 -1 4 824.69 10.61 0 -1 4 823.35 10.74 0 1 4 817.09 10.44 0 -1 -4 858.05 10.75 0 -1 4 835.39 10.62 0 1 4 823.75 10.75 0 1 -4 843.94 10.60 0 1 -4 817.04 10.61 0 1 -4 857.94 10.83 0 1 -4 842.01 10.74 0 -1 5 6.66 0.32 0 -1 -5 6.85 0.30 0 1 5 6.89 0.20 0 1 5 7.02 0.30 0 1 -5 7.43 0.37 0 1 -5 7.46 0.35 0 1 5 6.73 0.34 0 -1 5 6.47 0.27 0 1 -5 7.02 0.28 0 -1 -5 6.99 0.32 0 1 -5 6.60 0.26 0 -1 5 6.68 0.28 0 1 -6 7.54 0.32 0 -1 6 6.93 0.32 0 1 -6 6.98 0.29 0 -1 -6 7.09 0.34 0 -1 6 7.41 0.36 0 1 6 7.44 0.23 0 1 6 7.75 0.40 0 1 6 7.68 0.35 0 -1 -6 7.30 0.36 0 -1 6 6.95 0.30 0 1 -6 6.87 0.36 0 -1 -7 22.28 0.66 0 1 7 22.13 0.56 0 1 -7 23.32 0.64 0 1 -7 23.20 0.72 0 1 -7 22.18 0.58 0 1 7 21.86 0.70 0 -1 7 22.09 0.64 0 -1 7 22.32 0.58 0 1 7 23.13 0.68 0 1 7 22.57 0.48 0 1 8 11.33 0.34 0 1 8 12.13 0.51 0 1 -8 12.61 0.55 0 -1 8 11.29 0.48 0 -1 -8 11.85 0.50 0 -1 8 11.19 0.42 0 1 8 12.14 0.55 0 1 8 11.69 0.41 0 1 -8 12.09 0.42 0 1 -8 13.11 0.49 0 -1 9 86.05 1.56 0 1 -9 87.21 1.55 0 1 -9 87.79 1.80 0 1 9 89.53 1.57 0 -1 9 90.70 1.72 0 1 9 86.79 1.40 0 1 9 88.05 1.81 0 -1 -9 92.16 1.74 0 1 10 4.97 0.24 0 -1 10 4.34 0.44 0 1 10 4.60 0.44 0 -1 -10 4.48 0.36 0 1 -10 4.92 0.40 0 1 10 5.34 0.41 0 1 -10 4.77 0.29 0 1 10 4.86 0.30 0 -1 10 5.06 0.36 0 -1 10 5.13 0.31 0 1 11 113.36 1.76 0 -1 11 112.40 1.94 0 -1 11 110.76 2.17 0 1 11 106.70 1.96 0 -1 -11 109.79 2.17 0 1 11 111.11 2.27 0 1 11 112.01 2.48 0 -1 11 107.81 2.44 0 1 -11 110.58 2.24 0 -1 12 4.37 0.39 0 -1 -12 3.69 0.36 0 1 -12 4.32 0.41 0 -1 12 3.49 0.44 0 1 12 4.58 0.24 0 -1 12 4.56 0.32 0 1 12 4.34 0.49 0 1 12 4.72 0.45 0 -1 13 114.22 2.02 0 1 13 113.23 2.68 0 1 13 112.37 2.46 0 -1 13 111.60 2.66 0 -1 13 108.80 2.30 0 1 -13 113.89 2.43 0 -1 -13 111.61 2.32 0 -1 14 7.30 0.54 0 -1 14 6.79 0.66 0 1 14 7.79 0.59 0 1 -14 6.09 0.53 0 -1 -14 7.44 0.54 0 1 14 8.11 0.71 0 1 15 6.48 0.56 0 1 15 6.62 0.66 0 -1 15 6.69 0.53 0 -1 15 7.08 0.69 0 1 -15 6.13 0.54 0 -1 -15 6.40 0.53 0 1 16 3.55 0.47 0 1 16 4.01 0.56 0 1 -16 3.97 0.47 0 -1 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0 -2 6 298.57 4.16 0 2 -6 306.10 4.34 0 2 6 299.99 3.94 0 2 6 299.63 4.18 0 2 7 0.55 0.13 0 2 7 0.55 0.07 0 -2 -7 0.56 0.16 0 2 7 0.66 0.10 0 2 -7 1.03 0.22 0 2 -7 0.58 0.11 0 2 7 0.82 0.20 0 2 -7 1.27 0.16 0 -2 7 0.65 0.13 0 -2 7 0.41 0.14 0 2 8 43.07 0.83 0 2 -8 42.21 0.95 0 2 8 43.12 1.13 0 2 8 39.13 0.70 0 -2 8 42.60 0.96 0 2 8 44.68 1.04 0 -2 -8 43.97 1.00 0 2 -8 41.42 1.09 0 -2 8 41.74 0.95 0 2 -9 6.94 0.36 0 -2 9 6.91 0.37 0 2 9 6.85 0.50 0 2 -9 6.91 0.45 0 -2 -9 6.81 0.39 0 -2 9 6.70 0.37 0 2 9 6.93 0.30 0 2 9 7.18 0.48 0 2 9 6.10 0.22 0 -2 9 6.72 0.51 0 2 10 124.75 1.98 0 -2 10 121.28 2.11 0 2 10 120.75 2.39 0 -2 10 119.78 2.52 0 -2 -10 119.97 2.20 0 2 10 120.24 2.52 0 2 -10 121.21 2.36 0 -2 10 119.49 2.16 0 2 10 118.89 1.75 0 -2 11 9.51 0.47 0 -2 -11 8.90 0.50 0 2 -11 9.29 0.57 0 2 11 8.79 0.28 0 -2 11 9.75 0.66 0 2 11 9.68 0.60 0 -2 11 9.31 0.49 0 2 11 9.23 0.64 0 2 11 9.11 0.39 0 2 -12 356.14 5.60 0 -2 12 371.58 5.24 0 -2 -12 362.93 5.43 0 2 12 347.38 4.72 0 2 12 366.80 5.91 0 -2 12 361.43 5.90 0 -2 12 361.71 5.37 0 2 12 362.38 5.67 0 -2 13 0.22 0.19 0 -2 13 0.16 0.15 0 2 13 0.52 0.28 0 2 13 -0.55 0.34 0 -2 13 0.48 0.29 0 2 -13 0.02 0.23 0 -2 -13 0.59 0.25 0 2 -14 37.09 1.31 0 2 14 37.30 1.48 0 -2 14 39.32 1.07 0 2 14 40.50 1.40 0 -2 14 39.07 1.50 0 -2 -14 35.75 1.18 0 -2 14 37.84 1.19 0 -2 15 3.48 0.38 0 2 15 3.50 0.46 0 -2 -15 2.93 0.37 0 2 15 2.77 0.47 0 -2 15 2.68 0.47 0 2 -15 2.85 0.41 0 2 16 18.15 0.98 0 -2 -16 18.68 0.89 0 2 16 17.96 1.10 0 2 -16 17.56 0.95 0 -2 16 19.01 1.13 0 -2 17 3.83 0.58 0 2 -17 3.04 0.44 0 2 17 3.93 0.52 0 2 17 3.38 0.57 0 2 18 0.50 0.34 0 2 -18 1.35 0.34 0 2 18 1.30 0.37 0 -2 18 0.67 0.40 0 -3 0 0.32 0.10 0 -3 0 0.19 0.08 0 3 0 0.35 0.08 0 3 -1 499.76 6.17 0 -3 1 483.07 6.37 0 -3 -1 486.59 6.35 0 -3 1 501.37 6.38 0 -3 -1 495.62 6.29 0 3 1 469.55 6.28 0 -3 -2 476.99 6.05 0 -3 2 465.52 6.24 0 -3 2 476.50 6.22 0 -3 -2 475.36 6.26 0 3 2 465.12 6.05 0 -3 -2 464.27 6.22 0 -3 3 1323.01 17.34 0 -3 -3 1358.03 17.38 0 -3 3 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35.70 0.78 0 -4 -1 35.00 0.72 0 -4 1 36.52 0.78 0 4 1 34.82 0.72 0 4 1 37.77 0.75 0 -4 -2 672.93 8.93 0 -4 -2 685.23 8.78 0 -4 2 676.34 8.96 0 -4 -2 677.57 8.99 0 -4 2 703.48 8.98 0 4 2 663.03 8.77 0 -4 3 61.48 1.19 0 4 3 60.03 0.99 0 -4 -3 61.50 1.20 0 -4 -3 61.61 1.00 0 -4 3 61.05 1.21 0 4 -3 63.41 1.20 0 -4 -3 59.61 1.23 0 -4 4 48.48 1.08 0 4 -4 50.54 1.08 0 -4 -4 50.95 1.10 0 4 -4 50.35 1.05 0 4 4 47.37 0.80 0 -4 -4 50.32 1.13 0 -4 4 49.12 1.06 0 -4 5 81.74 1.50 0 -4 -5 85.03 1.35 0 4 -5 84.33 1.49 0 4 5 78.68 1.14 0 4 6 5.24 0.17 0 -4 6 6.82 0.38 0 4 -6 6.16 0.41 0 -4 -6 7.69 0.33 0 -4 6 6.53 0.22 0 -4 7 48.63 0.89 0 -4 -7 51.72 1.05 0 -4 7 52.16 1.18 0 4 -7 50.47 1.26 0 -4 8 22.02 0.74 0 -4 8 20.96 0.86 0 -4 -8 22.25 0.67 0 4 -8 21.61 0.81 0 -4 8 21.29 0.55 0 4 8 21.83 0.83 0 -4 9 52.69 1.50 0 -4 9 53.92 1.08 0 4 -9 55.41 1.43 0 4 9 53.91 1.45 0 -4 -9 54.61 1.20 0 -4 9 55.34 1.30 0 -4 10 1.01 0.16 0 4 10 1.68 0.36 0 4 -10 1.20 0.29 0 -4 10 0.72 0.26 0 4 10 1.01 0.27 0 -4 -10 0.90 0.19 0 -4 10 0.73 0.21 0 4 11 5.26 0.49 0 -4 11 5.16 0.40 0 4 11 5.22 0.51 0 -4 11 4.95 0.32 0 -4 -11 5.05 0.37 0 4 -11 4.34 0.43 0 -4 11 5.57 0.54 0 -4 -12 0.02 0.15 0 4 12 0.40 0.29 0 -4 12 0.44 0.30 0 -4 12 0.36 0.21 0 -4 12 0.16 0.13 0 4 -12 -0.23 0.28 0 4 12 0.84 0.31 0 4 -13 23.95 1.05 0 -4 -13 22.97 0.85 0 4 13 24.31 1.14 0 -4 13 23.15 0.78 0 -4 13 25.05 1.17 0 4 13 24.15 1.07 0 -4 13 25.07 0.91 0 4 -14 91.31 2.29 0 4 14 93.83 2.50 0 -4 -14 89.73 1.99 0 -4 14 93.31 2.01 0 -4 14 89.36 2.47 0 4 14 88.46 2.33 0 4 15 9.89 0.76 0 4 15 8.98 0.77 0 4 -15 9.62 0.72 0 -4 15 9.24 0.78 0 4 16 50.36 1.77 0 -4 16 50.77 1.91 0 4 16 53.28 1.96 0 4 -16 50.18 1.72 0 4 -17 -0.34 0.30 0 -4 17 0.20 0.33 0 4 17 -0.08 0.27 0 4 17 0.61 0.38 0 -5 0 0.09 0.13 0 5 0 0.39 0.11 0 5 0 0.15 0.10 0 -5 0 0.27 0.11 0 5 -1 82.66 1.48 0 5 1 83.51 1.41 0 -5 -1 85.25 1.41 0 5 1 80.48 1.40 0 5 -1 83.21 1.27 0 -5 1 80.16 1.47 0 -5 1 84.31 1.47 0 -5 -1 80.77 1.40 0 -5 2 33.11 0.81 0 5 2 31.09 0.69 0 5 -2 32.00 0.55 0 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1.00 0 -12 -8 16.66 0.97 0 12 9 1.92 0.42 0 -12 9 1.73 0.40 0 12 -9 1.31 0.37 0 12 10 57.16 1.88 0 -12 10 57.21 1.84 0 12 -10 56.61 1.90 0 -12 11 0.98 0.36 0 12 -11 0.91 0.36 0 12 11 1.41 0.40 0 12 -12 63.05 2.11 0 -12 12 62.20 2.00 0 12 12 64.94 2.12 0 -12 13 1.57 0.41 0 12 -13 1.30 0.40 0 12 13 1.80 0.42 0 12 -14 8.04 0.80 0 12 14 8.03 0.80 0 -12 14 7.44 0.73 0 13 0 -0.13 0.17 0 -13 0 0.30 0.26 0 13 -1 12.49 0.57 0 13 1 13.30 0.67 0 -13 -1 13.23 0.73 0 -13 1 13.07 0.74 0 -13 -2 3.27 0.40 0 -13 2 3.31 0.42 0 13 -2 3.53 0.29 0 13 2 2.78 0.35 0 -13 -3 67.50 1.94 0 13 3 68.55 1.78 0 -13 3 72.89 1.93 0 -13 -3 72.05 1.75 0 13 -3 75.91 1.42 0 -13 -4 7.24 0.51 0 13 4 6.91 0.55 0 -13 4 6.31 0.58 0 -13 -4 6.56 0.60 0 13 -4 6.68 0.30 0 13 5 19.29 0.94 0 -13 -5 17.04 0.94 0 -13 5 19.23 0.97 0 13 -6 17.45 0.95 0 -13 -6 18.79 1.01 0 13 6 18.60 0.94 0 -13 6 17.24 0.94 0 13 -7 3.03 0.48 0 13 7 2.81 0.44 0 -13 7 2.75 0.45 0 -13 -7 2.48 0.47 0 -13 8 2.51 0.46 0 13 8 1.51 0.37 0 -13 -8 1.43 0.39 0 13 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184.18 2.97 -2 -3 7 178.84 2.84 -2 3 6 94.89 1.66 2 3 -6 92.76 1.52 -2 3 6 92.52 1.38 -2 -3 6 92.97 1.55 2 -3 -6 90.59 1.70 2 -3 -6 93.16 1.72 -2 -3 6 91.39 1.62 2 3 -6 93.32 1.63 2 -3 -5 4.92 0.17 2 -3 -5 5.01 0.31 2 3 -5 5.08 0.29 2 3 -5 5.14 0.26 -2 -3 5 5.01 0.27 2 3 -5 5.22 0.32 -2 3 5 5.04 0.29 2 -3 -5 4.41 0.20 2 -3 -5 5.96 0.36 -2 3 5 4.91 0.21 -2 -3 5 5.27 0.31 2 3 -4 50.06 0.95 2 -3 -4 49.82 1.07 -2 -3 4 51.61 1.09 2 -3 -4 49.05 0.83 2 -3 -4 50.34 0.89 2 -3 -4 50.01 1.06 2 3 -4 51.49 1.05 -2 3 4 48.95 0.87 2 -3 -3 68.99 1.28 -2 3 3 67.12 1.14 2 -3 -3 68.37 1.11 2 -3 -3 67.61 1.14 -2 -3 3 73.05 1.30 2 3 -3 68.61 1.18 -2 3 2 60.12 1.05 2 -3 -2 58.24 1.04 2 -3 -2 59.37 1.12 2 -3 -2 59.63 1.03 2 3 -2 58.26 1.10 -2 -3 2 61.10 1.10 -2 3 2 60.69 1.12 -2 -3 1 73.73 1.19 2 -3 -1 69.80 1.21 2 -3 -1 69.09 1.21 -2 3 1 75.13 1.23 2 3 -1 69.66 1.18 -2 3 1 70.98 1.24 -2 -3 1 71.14 1.08 2 -3 -1 72.34 1.25 -2 3 0 273.95 3.86 -2 -3 0 274.22 3.70 2 3 0 275.83 3.71 2 -3 0 269.06 3.74 2 -3 0 275.30 3.83 -2 -3 0 280.95 3.83 -2 3 0 270.68 3.58 -2 3 0 278.55 3.74 -2 -3 0 280.76 3.65 2 3 0 273.75 3.65 2 -3 1 3430.28 41.75 2 -3 1 3343.51 41.52 -2 -3 -1 3210.15 41.38 2 -3 1 3304.94 41.56 -2 -3 -1 3407.36 41.65 2 3 1 3395.87 41.66 2 3 1 3281.71 41.39 -2 3 -1 3404.39 41.78 -2 3 -1 3409.96 41.52 2 -3 2 215.86 3.17 2 -3 2 207.67 3.16 -2 -3 -2 215.52 3.04 -2 3 -2 213.66 3.20 2 3 2 218.96 3.16 2 -3 2 209.72 2.95 2 3 2 216.78 3.05 2 -3 2 213.21 3.04 -2 3 -2 221.78 3.04 -2 3 -3 85.77 1.55 2 3 3 83.24 1.40 -2 3 -3 86.60 1.48 2 -3 3 83.73 1.53 2 -3 3 83.54 1.54 -2 -3 -3 83.19 1.39 2 -3 3 83.00 1.49 -2 -3 -4 12.90 0.41 2 -3 4 12.85 0.50 2 3 4 13.14 0.42 -2 3 -4 13.99 0.50 2 -3 4 13.85 0.52 2 -3 4 13.63 0.52 -2 3 -4 13.66 0.52 2 -3 5 225.77 3.41 2 3 5 226.85 3.12 -2 3 -5 230.67 3.37 2 -3 5 221.60 3.36 -2 -3 -5 204.86 2.85 -2 -3 -5 220.59 3.11 2 3 6 6.50 0.30 2 3 6 6.17 0.24 2 -3 6 6.63 0.31 2 -3 6 6.71 0.40 2 -3 6 6.42 0.42 -2 -3 -6 5.79 0.29 -2 -3 -6 5.97 0.22 2 3 6 6.12 0.42 -2 3 -6 6.12 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61.45 1.95 2 3 13 60.87 1.98 2 -3 13 62.95 1.60 -2 3 -13 59.69 1.68 -2 3 -14 2.34 0.38 2 -3 14 2.30 0.33 2 -3 14 2.59 0.49 2 3 14 1.74 0.42 2 3 14 2.54 0.44 2 3 15 56.43 1.83 2 -3 15 57.33 2.02 2 3 15 58.67 2.06 -2 3 -15 58.58 1.76 2 3 16 1.50 0.38 -2 3 -16 1.15 0.31 2 -3 16 1.25 0.41 2 3 16 1.31 0.45 2 3 17 7.31 0.70 2 -3 17 6.43 0.75 2 4 -18 6.80 0.69 -2 4 18 7.26 0.72 -2 -4 18 6.89 0.78 -2 4 18 7.22 0.75 -2 -4 17 1.14 0.41 -2 4 17 0.43 0.27 -2 4 17 0.59 0.34 2 -4 -17 1.14 0.32 2 4 -17 0.63 0.31 2 -4 -16 56.49 1.69 -2 4 16 57.83 1.90 -2 4 16 56.87 1.95 2 4 -16 57.76 1.89 -2 -4 16 53.90 1.94 -2 4 15 1.29 0.33 -2 -4 15 1.64 0.43 -2 4 15 1.67 0.41 2 -4 -15 1.01 0.28 2 4 -15 1.69 0.38 2 4 -14 3.50 0.46 -2 4 14 2.71 0.42 -2 -4 14 3.02 0.32 -2 -4 14 3.38 0.34 -2 -4 14 3.83 0.52 2 -4 -14 3.61 0.41 -2 4 14 3.48 0.48 -2 -4 13 1.46 0.36 -2 -4 13 1.76 0.28 -2 -4 13 1.42 0.23 -2 4 13 2.27 0.41 2 -4 -13 1.93 0.33 2 4 -13 1.55 0.36 -2 4 13 1.72 0.38 -2 -4 12 2.10 0.41 -2 -4 12 2.70 0.31 -2 4 12 2.31 0.16 -2 -4 12 2.02 0.26 -2 4 12 2.74 0.41 -2 4 12 3.07 0.43 2 -4 -12 2.66 0.34 2 4 -12 2.65 0.42 -2 -4 11 9.09 0.50 -2 -4 11 9.08 0.66 -2 4 11 8.43 0.60 -2 4 11 7.53 0.56 -2 4 11 8.28 0.28 -2 -4 11 8.11 0.45 2 -4 -11 7.86 0.52 2 4 -11 9.23 0.62 -2 4 10 37.29 0.71 2 -4 -10 37.73 1.12 -2 -4 10 38.91 1.27 -2 4 10 39.19 1.20 2 4 -10 38.69 1.23 -2 -4 10 37.79 1.04 -2 -4 10 38.03 0.98 -2 4 10 38.37 1.22 -2 -4 9 2.62 0.25 -2 -4 9 2.07 0.26 2 4 -9 1.98 0.19 -2 4 9 2.35 0.31 2 -4 -9 2.03 0.28 -2 4 9 1.99 0.33 -2 -4 9 2.51 0.37 2 4 -9 1.78 0.30 -2 4 9 2.23 0.14 2 4 -8 272.48 3.83 -2 4 8 273.69 4.27 -2 4 8 260.09 3.55 -2 -4 8 266.87 4.01 2 -4 -8 264.91 4.11 -2 -4 8 263.48 3.85 -2 4 8 273.66 4.17 -2 -4 7 0.71 0.19 -2 4 7 0.75 0.20 2 -4 -7 0.55 0.20 -2 4 7 0.85 0.10 -2 -4 7 0.70 0.15 2 4 -7 1.01 0.14 -2 -4 6 425.65 5.90 2 4 -6 430.69 5.66 -2 4 6 423.26 5.47 -2 -4 6 430.50 5.70 2 -4 -6 408.23 5.39 2 -4 -6 429.97 6.01 2 4 -5 8.22 0.32 2 -4 -5 8.49 0.25 2 -4 -5 7.60 0.42 2 4 -5 8.61 0.40 2 -4 -5 8.19 0.27 -2 -4 5 8.83 0.43 -2 4 5 8.03 0.27 -2 4 4 785.91 10.18 2 -4 -4 787.19 10.51 2 -4 -4 793.55 10.17 2 4 -4 791.95 10.26 2 -4 -4 806.89 10.55 2 4 -4 819.54 10.50 -2 -4 4 807.68 10.53 2 -4 -4 789.65 10.19 -2 -4 4 788.28 10.50 2 -4 -3 32.18 0.80 2 -4 -3 31.04 0.67 2 -4 -3 31.87 0.67 -2 4 3 33.57 0.82 -2 -4 3 31.87 0.82 -2 4 3 30.92 0.67 -2 -4 3 33.47 0.81 2 4 -3 33.00 0.82 2 -4 -2 185.93 2.70 2 -4 -2 179.62 2.75 -2 4 2 187.91 2.77 2 4 -2 182.04 2.74 2 -4 -2 180.97 2.68 -2 -4 2 193.95 2.76 -2 4 2 185.45 2.69 -2 4 2 184.96 2.68 2 -4 -1 133.14 2.07 -2 4 1 139.38 2.09 -2 4 1 137.55 2.11 2 -4 -1 132.94 2.11 -2 4 1 133.00 2.10 2 4 -1 134.15 2.05 -2 -4 1 140.19 2.05 2 -4 -1 133.29 2.09 -2 -4 0 35.27 0.74 -2 4 0 35.90 0.73 2 -4 0 35.32 0.83 2 -4 0 34.61 0.72 -2 4 0 34.68 0.82 2 -4 0 35.26 0.82 2 4 0 35.36 0.68 -2 -4 0 36.12 0.69 -2 -4 -1 114.13 1.80 -2 4 -1 112.92 1.70 2 -4 1 113.76 1.90 -2 4 -1 113.62 1.68 2 -4 1 109.93 1.69 2 4 1 113.02 1.83 -2 -4 -1 115.17 1.59 2 4 1 112.22 1.59 -2 -4 -1 110.39 1.81 2 4 2 78.42 1.42 2 -4 2 74.64 1.19 2 -4 2 72.89 1.44 -2 -4 -2 74.65 1.29 2 -4 2 76.01 1.45 -2 4 -2 76.81 1.31 2 4 3 2.01 0.22 2 -4 3 1.89 0.21 2 4 3 1.96 0.16 2 -4 3 2.34 0.26 2 -4 3 1.68 0.12 -2 -4 -3 1.56 0.16 -2 4 -3 1.73 0.18 2 -4 3 1.58 0.20 -2 4 -4 410.90 5.71 -2 -4 -4 400.52 5.47 2 4 4 407.55 5.48 2 -4 4 412.89 5.82 2 -4 4 415.36 5.75 -2 4 -4 418.10 5.80 -2 -4 -5 38.20 0.79 2 -4 5 37.06 1.00 2 -4 5 38.48 1.01 -2 4 -5 38.39 1.02 2 4 5 38.53 0.80 -2 4 -6 384.33 5.45 2 4 6 384.66 5.58 -2 -4 -6 380.17 5.03 2 -4 6 388.07 5.45 2 4 6 389.79 5.05 2 -4 6 388.32 5.52 -2 -4 -6 344.16 4.77 2 -4 6 381.93 4.99 2 4 7 61.08 1.51 2 4 7 60.90 1.13 2 -4 7 60.40 1.49 2 -4 7 60.79 1.11 -2 -4 -7 58.14 0.97 -2 4 -7 58.61 1.41 2 -4 7 60.39 1.41 -2 -4 -7 59.06 1.11 2 4 8 26.17 0.97 2 4 8 26.79 0.67 2 -4 8 25.47 0.67 -2 -4 -8 25.86 0.58 2 -4 8 25.82 0.96 -2 4 -8 25.54 0.90 2 -4 8 24.38 0.85 2 4 9 2.01 0.19 -2 4 -9 1.76 0.28 -2 -4 -9 2.40 0.18 2 -4 9 1.91 0.21 2 4 9 2.29 0.20 2 -4 9 1.84 0.28 2 4 9 2.01 0.34 2 -4 9 1.92 0.33 2 4 10 5.95 0.52 2 -4 10 5.71 0.45 -2 4 -10 5.30 0.46 2 -4 10 6.40 0.37 2 4 10 5.39 0.29 -2 -4 -10 5.92 0.30 2 -4 10 5.91 0.52 -2 4 -11 5.11 0.48 2 -4 11 5.40 0.54 2 4 11 5.45 0.56 2 4 11 5.54 0.52 -2 -4 -11 6.13 0.33 2 -4 11 5.85 0.47 2 4 11 6.25 0.31 2 -4 11 5.65 0.36 -2 4 -12 34.02 1.23 2 4 12 31.17 1.25 2 -4 12 30.83 0.91 2 -4 12 33.15 1.12 2 4 12 32.20 1.35 2 -4 12 32.64 1.33 -2 4 -13 -0.62 0.29 2 4 13 0.15 0.25 2 -4 13 0.12 0.28 2 4 13 0.11 0.30 2 -4 13 0.15 0.21 2 -4 14 70.25 2.20 2 -4 14 71.52 1.82 2 4 14 70.05 2.23 -2 4 -14 72.77 1.99 2 4 14 72.66 2.10 -2 4 -15 0.48 0.25 2 4 15 0.71 0.29 2 -4 15 -0.57 0.38 2 4 15 0.38 0.32 2 4 16 35.12 1.50 2 4 16 36.72 1.66 2 -4 16 35.02 1.61 -2 4 -16 34.26 1.37 2 5 -18 5.68 0.65 -2 5 18 4.72 0.64 -2 5 17 14.30 1.00 -2 5 17 13.55 0.96 2 5 -17 13.00 0.92 2 5 -16 3.64 0.52 -2 5 16 3.70 0.54 2 -5 -16 3.94 0.45 -2 -5 16 4.44 0.60 -2 5 16 4.15 0.57 2 -5 -15 24.64 1.05 -2 5 15 25.52 1.24 -2 -5 15 25.45 1.26 -2 5 15 24.46 1.19 2 5 -15 24.72 1.18 -2 -5 15 26.47 0.99 2 5 -14 6.81 0.63 -2 5 14 4.75 0.54 -2 5 14 5.18 0.56 -2 -5 14 5.36 0.45 2 -5 -14 4.79 0.46 -2 -5 14 5.45 0.59 2 -5 -13 3.82 0.40 -2 -5 13 3.81 0.37 -2 -5 13 4.46 0.34 -2 5 13 4.43 0.51 2 5 -13 4.23 0.49 -2 5 13 4.02 0.48 2 -5 -12 27.60 1.00 -2 5 12 26.91 1.11 -2 -5 12 26.63 0.82 2 5 -12 26.31 1.10 -2 -5 12 25.96 0.93 -2 5 12 28.31 1.14 -2 -5 11 484.14 6.70 -2 -5 11 483.68 6.97 2 -5 -11 469.39 7.04 -2 5 11 482.92 7.32 -2 5 11 482.24 7.27 2 5 -11 492.89 7.34 -2 -5 10 23.04 0.83 2 5 -10 21.81 0.94 -2 5 10 22.45 0.94 2 5 -10 23.15 0.67 2 -5 -10 21.92 0.84 -2 -5 10 23.41 0.70 -2 5 10 23.13 0.91 -2 -5 9 281.48 4.36 2 5 -9 284.17 4.05 -2 -5 9 277.71 4.07 2 -5 -9 277.07 4.38 2 5 -9 290.36 4.63 -2 5 9 285.23 4.51 -2 5 9 287.15 4.62 -2 -5 8 262.44 3.79 2 -5 -8 255.39 3.80 2 5 -8 262.12 3.42 -2 -5 8 261.88 3.48 2 -5 -7 253.13 3.76 -2 5 7 230.08 2.95 2 5 -7 249.60 3.24 -2 -5 7 246.61 3.59 2 -5 -6 132.86 2.34 -2 5 6 126.11 1.78 -2 -5 6 128.23 2.23 2 -5 -6 122.15 1.77 2 -5 -6 118.89 1.77 2 5 -6 129.41 1.94 2 -5 -5 275.06 4.17 2 5 -5 273.99 3.78 2 -5 -5 268.40 3.68 -2 5 5 274.78 3.68 -2 -5 5 271.72 4.09 2 -5 -5 273.18 3.69 -2 5 4 8.19 0.31 2 5 -4 8.31 0.32 -2 5 4 7.84 0.30 2 -5 -4 8.30 0.30 -2 5 4 9.27 0.47 2 -5 -4 7.81 0.30 -2 -5 4 8.79 0.45 2 5 -4 7.93 0.43 -2 -5 3 49.15 1.12 2 -5 -3 46.11 0.93 2 -5 -3 48.37 1.06 -2 5 3 49.70 1.10 -2 5 3 46.14 0.92 -2 -5 3 49.71 1.07 -2 5 3 48.95 0.94 2 -5 -3 47.79 0.92 2 5 -3 47.65 1.07 2 -5 -2 148.10 2.27 2 5 -2 145.42 2.32 -2 -5 2 153.51 2.33 2 -5 -2 142.92 2.30 2 -5 -2 146.10 2.27 -2 5 2 146.58 2.27 -2 5 2 150.48 2.35 -2 5 2 143.30 2.25 2 -5 -1 51.11 1.06 2 -5 -1 50.61 1.06 -2 5 1 52.02 1.05 2 -5 -1 49.63 1.01 -2 5 1 51.90 1.02 2 5 -1 50.33 1.00 -2 -5 1 51.45 1.00 -2 -5 0 31.59 0.74 2 -5 0 32.03 0.80 -2 5 0 32.03 0.79 2 -5 0 30.47 0.79 -2 -5 0 30.60 0.66 2 5 0 30.76 0.79 2 5 0 30.38 0.66 -2 5 0 31.62 0.69 2 -5 0 29.15 0.67 2 -5 1 55.57 1.20 -2 5 -1 56.95 1.04 -2 -5 -1 55.95 0.94 2 -5 1 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0.97 -2 8 9 55.45 1.60 2 -8 -9 57.15 1.63 2 -8 -8 223.85 3.92 -2 -8 8 218.57 3.76 -2 8 8 219.29 3.87 2 8 -8 217.36 3.08 2 8 -8 218.72 3.88 2 -8 -8 217.33 3.04 -2 -8 7 50.82 1.40 2 -8 -7 52.87 0.99 -2 8 7 52.44 0.99 -2 8 7 52.88 1.46 2 8 -7 52.08 0.96 2 -8 -7 53.33 1.49 2 8 -7 52.56 1.46 2 -8 -7 46.17 0.82 -2 -8 6 363.11 5.49 2 -8 -6 368.41 5.60 -2 8 6 357.14 4.94 -2 8 6 361.25 5.51 2 -8 -6 356.99 4.81 2 -8 -6 357.82 4.95 2 8 -6 353.24 4.86 2 8 -6 360.85 5.53 2 -8 -5 66.90 1.22 2 -8 -5 67.46 1.31 -2 8 5 66.95 1.59 2 8 -5 66.53 1.22 2 -8 -5 72.69 1.72 -2 8 5 67.98 1.30 -2 -8 5 67.50 1.61 2 8 -5 67.62 1.61 -2 -8 4 242.30 3.98 2 -8 -4 251.67 3.59 -2 8 4 247.20 3.90 2 -8 -4 241.72 3.64 -2 8 4 247.51 3.65 2 8 -4 245.04 3.94 2 -8 -3 2.74 0.26 -2 -8 3 2.94 0.36 2 8 -3 2.61 0.30 -2 8 3 2.69 0.28 2 -8 -3 2.76 0.23 -2 -8 2 139.43 2.51 -2 8 2 135.08 2.32 2 -8 -2 130.48 2.32 2 8 -2 135.31 2.37 2 -8 -1 33.27 0.95 -2 8 1 34.08 0.87 2 8 -1 35.09 0.93 2 -8 -1 32.02 0.84 -2 -8 1 34.68 1.02 2 -8 0 5.65 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1.02 2 8 13 0.46 0.29 -2 8 -13 0.72 0.32 2 -8 13 0.87 0.30 2 8 14 14.36 1.00 2 -8 14 13.02 0.84 2 8 14 13.94 1.00 -2 8 -14 14.13 0.93 2 8 15 0.07 0.28 2 8 15 0.02 0.29 -2 8 -15 0.27 0.31 2 -8 15 0.03 0.24 -2 9 16 0.42 0.31 -2 -9 16 0.93 0.31 -2 9 16 1.09 0.37 2 9 -16 0.52 0.33 -2 -9 15 21.86 1.06 -2 9 15 22.34 1.25 -2 9 15 21.16 1.16 2 9 -15 21.01 1.18 -2 -9 14 0.88 0.29 -2 9 14 1.29 0.41 2 9 -14 0.61 0.31 2 -9 -14 0.47 0.23 -2 9 14 0.95 0.34 -2 -9 13 149.03 3.13 -2 9 13 151.22 3.39 2 -9 -13 147.84 2.95 -2 9 13 151.11 3.32 2 9 -13 152.46 3.39 -2 -9 12 5.58 0.54 -2 9 12 5.90 0.60 2 -9 -12 5.43 0.48 2 9 -12 5.88 0.61 2 -9 -11 116.23 2.45 -2 9 11 124.92 2.83 -2 -9 11 118.66 2.64 2 9 -11 126.67 2.85 -2 9 10 0.25 0.27 2 -9 -10 0.61 0.21 -2 -9 10 0.67 0.27 2 9 -10 0.25 0.27 2 -9 -9 0.42 0.31 -2 -9 9 0.17 0.25 2 9 -9 0.07 0.28 -2 9 9 0.47 0.28 2 -9 -8 59.49 1.69 -2 -9 8 56.65 1.57 -2 9 8 55.82 1.61 2 9 -8 53.55 0.98 2 -9 -8 57.67 1.07 2 9 -8 55.73 1.61 2 -9 -7 205.16 3.64 2 -9 -7 200.85 2.92 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11 -7 2 3.43 0.58 -11 8 10 1.61 0.39 -11 8 10 1.54 0.42 -11 -8 10 2.00 0.49 11 8 -10 1.03 0.35 11 -8 -9 6.04 0.61 -11 8 9 4.80 0.58 -11 -8 9 6.48 0.73 11 -8 -8 0.27 0.28 -11 8 8 0.03 0.28 -11 -8 8 0.49 0.37 11 8 -8 0.17 0.28 11 -8 -7 1.03 0.35 -11 8 7 1.23 0.37 -11 -8 7 1.96 0.48 11 8 -7 1.38 0.35 11 -8 -6 0.07 0.27 -11 8 6 0.08 0.28 -11 -8 6 0.37 0.31 11 -8 -5 0.08 0.27 -11 8 5 -0.03 0.28 -11 -8 5 -0.33 0.36 11 -8 -4 3.16 0.52 -11 8 4 4.07 0.59 -11 -8 4 3.26 0.54 -11 8 3 15.19 1.05 11 -8 -3 16.88 1.06 -11 -8 3 14.87 1.03 -11 8 2 2.22 0.47 -11 -8 2 1.56 0.41 11 -8 -2 2.01 0.45 -11 8 1 2.41 0.50 -11 -8 1 2.96 0.52 11 -8 -1 1.77 0.44 -11 8 0 -0.12 0.28 -11 -8 0 -0.40 0.29 11 -8 0 -0.20 0.33 -11 8 -1 2.73 0.51 -11 -8 -1 2.71 0.48 11 -8 1 3.50 0.56 -11 9 9 1.25 0.35 11 -9 -9 0.10 0.29 -11 9 9 1.00 0.40 -11 -9 9 0.42 0.33 11 9 -9 0.63 0.30 -11 9 8 -0.47 0.31 11 -9 -8 0.37 0.28 -11 -9 8 -0.16 0.34 11 9 -8 0.36 0.29 -11 9 7 -0.14 0.29 11 -9 -7 0.62 0.36 -11 -9 7 0.34 0.35 -11 9 6 0.17 0.27 11 -9 -6 0.18 0.30 -11 -9 6 0.30 0.31 -11 9 5 1.70 0.47 11 -9 -5 0.89 0.35 -11 -9 5 0.23 0.33 -11 9 4 4.75 0.61 11 -9 -4 4.00 0.55 -11 -9 4 5.21 0.65 -11 9 3 3.43 0.55 11 -9 -3 3.66 0.55 -11 -9 3 2.95 0.53 -11 9 2 15.68 1.08 -11 -9 2 15.65 1.05 11 -9 -2 16.29 1.08 -11 9 1 2.50 0.51 11 -9 -1 2.38 0.48 -11 -9 1 3.33 0.55 -11 10 6 0.39 0.30 11 -10 -6 0.68 0.35 -11 -10 6 0.86 0.38 -11 10 5 1.12 0.38 11 -10 -5 1.28 0.37 -11 -10 5 1.07 0.40 -11 10 4 3.86 0.58 11 -10 -4 4.58 0.60 -11 -10 4 4.32 0.63 -12 0 11 -0.05 0.29 12 0 -11 0.09 0.30 -12 0 10 0.08 0.33 12 0 -10 -0.18 0.32 -12 0 9 -0.10 0.29 12 0 -9 0.73 0.35 -12 0 8 -0.32 0.32 12 0 -8 0.54 0.34 -12 0 7 -0.36 0.33 12 0 -7 -0.10 0.30 -12 0 6 2.79 0.49 12 0 -6 3.24 0.50 -12 0 5 -0.03 0.31 12 0 -5 0.29 0.27 -12 0 4 11.92 0.93 12 0 -4 12.56 0.89 -12 0 3 -0.14 0.31 12 0 -3 0.55 0.30 -12 0 2 30.15 1.47 -12 0 1 -0.34 0.32 -12 0 0 3.66 0.56 -12 0 -1 -0.35 0.37 -12 1 11 3.67 0.56 -12 -1 11 4.29 0.61 12 -1 -11 4.22 0.61 12 1 -11 5.01 0.68 -12 1 10 4.20 0.57 -12 -1 10 4.46 0.60 12 -1 -10 4.28 0.62 12 1 -10 6.33 0.76 -12 1 9 6.12 0.67 -12 -1 9 4.81 0.63 12 1 -9 4.73 0.63 -12 1 8 0.64 0.36 -12 -1 8 0.06 0.30 12 -1 -8 -0.20 0.31 12 1 -8 0.67 0.35 -12 1 7 3.43 0.52 -12 -1 7 4.09 0.59 12 -1 -7 4.41 0.59 12 1 -7 4.30 0.57 -12 1 6 1.37 0.42 -12 -1 6 1.45 0.43 12 -1 -6 1.43 0.37 12 1 -6 1.97 0.41 -12 1 5 0.26 0.30 -12 -1 5 -0.55 0.33 12 -1 -5 -0.62 0.36 12 1 -5 0.30 0.30 -12 1 4 3.54 0.55 -12 -1 4 3.22 0.52 12 -1 -4 3.83 0.53 12 1 -4 4.06 0.53 -12 1 3 3.43 0.54 -12 -1 3 3.39 0.55 12 -1 -3 3.70 0.51 12 1 -3 3.19 0.47 -12 1 2 0.14 0.32 -12 -1 2 0.27 0.33 12 -1 -2 0.26 0.29 -12 1 1 4.50 0.62 -12 -1 1 4.56 0.62 -12 1 0 1.64 0.48 -12 -1 0 0.54 0.33 -12 1 -1 1.61 0.43 -12 -1 -1 2.47 0.48 -12 2 11 2.73 0.50 -12 -2 11 2.76 0.53 12 -2 -11 3.59 0.61 12 2 -11 3.93 0.63 -12 2 10 24.05 1.29 -12 -2 10 23.56 1.31 12 -2 -10 25.15 1.38 12 2 -10 24.80 1.33 -12 2 9 1.75 0.42 -12 -2 9 2.68 0.51 12 -2 -9 1.45 0.41 12 2 -9 2.29 0.46 -12 2 8 4.27 0.59 -12 -2 8 4.47 0.63 12 -2 -8 4.41 0.61 12 2 -8 3.70 0.56 -12 2 7 1.68 0.44 -12 -2 7 1.86 0.46 12 -2 -7 1.43 0.43 -12 2 6 5.43 0.65 -12 -2 6 5.85 0.69 12 -2 -6 6.37 0.68 12 2 -6 5.02 0.60 -12 2 5 -0.21 0.30 -12 -2 5 0.16 0.33 12 -2 -5 -0.39 0.32 12 2 -5 -0.19 0.27 -12 2 4 12.30 0.96 -12 -2 4 11.54 0.93 12 -2 -4 11.70 0.87 -12 2 3 1.91 0.44 -12 -2 3 1.78 0.45 -12 2 2 0.43 0.33 -12 -2 2 0.36 0.35 -12 2 1 2.44 0.50 -12 -2 1 2.47 0.52 -12 2 0 3.55 0.58 -12 -2 0 2.72 0.50 -12 2 -1 1.15 0.42 -12 -2 -1 0.10 0.29 -12 3 10 0.11 0.31 -12 -3 10 0.23 0.30 12 -3 -10 0.12 0.34 12 3 -10 0.75 0.37 -12 3 9 2.11 0.44 -12 -3 9 3.18 0.53 12 -3 -9 2.22 0.47 12 3 -9 3.56 0.57 -12 3 8 -0.20 0.29 -12 -3 8 0.80 0.39 12 -3 -8 0.17 0.31 -12 3 7 2.83 0.51 -12 -3 7 3.00 0.55 12 -3 -7 2.81 0.54 12 3 -7 3.50 0.51 -12 3 6 2.88 0.50 -12 -3 6 3.70 0.58 12 -3 -6 3.76 0.58 12 3 -6 2.72 0.46 -12 3 5 7.54 0.77 -12 -3 5 7.54 0.75 12 3 -5 7.70 0.68 -12 3 4 0.02 0.31 -12 -3 4 0.19 0.32 -12 3 3 1.62 0.46 -12 -3 3 0.51 0.33 -12 3 2 0.14 0.30 -12 -3 2 0.60 0.36 -12 3 1 2.16 0.46 -12 -3 1 2.30 0.46 -12 3 0 0.12 0.30 -12 -3 0 -0.20 0.30 12 -3 0 -0.04 0.36 -12 4 10 3.30 0.55 -12 -4 10 3.67 0.60 12 -4 -10 2.88 0.56 12 4 -10 3.00 0.52 -12 4 9 1.21 0.39 -12 -4 9 0.81 0.37 -12 4 8 11.46 0.90 -12 -4 8 10.18 0.88 12 -4 -8 9.61 0.87 12 4 -8 12.74 0.92 -12 4 7 1.78 0.46 -12 -4 7 2.26 0.51 12 -4 -7 2.61 0.56 12 4 -7 2.17 0.44 -12 4 6 14.34 1.02 -12 -4 6 14.32 1.03 12 4 -6 15.05 0.96 -12 4 5 0.76 0.36 -12 -4 5 0.04 0.31 -12 4 4 3.52 0.56 -12 -4 4 3.97 0.62 -12 4 3 0.54 0.37 -12 -4 3 0.84 0.40 -12 4 2 0.95 0.39 12 -4 -2 1.00 0.40 -12 -4 2 1.19 0.40 -12 4 1 0.45 0.34 12 -4 -1 0.09 0.31 -12 -4 1 0.73 0.39 -12 4 0 1.38 0.43 -12 -4 0 1.60 0.44 12 -4 0 0.54 0.33 -12 5 9 9.30 0.81 -12 -5 9 8.40 0.82 12 -5 -9 10.40 0.92 12 5 -9 8.72 0.79 -12 5 8 1.34 0.39 -12 -5 8 1.66 0.46 12 -5 -8 0.59 0.35 12 5 -8 1.00 0.34 -12 5 7 32.10 1.50 12 -5 -7 35.26 1.52 -12 -5 7 28.72 1.47 12 5 -7 28.90 1.35 -12 5 6 0.04 0.30 -12 -5 6 -0.17 0.30 -12 5 5 1.52 0.41 -12 -5 5 2.38 0.51 12 -5 -5 1.19 0.39 -12 5 4 1.83 0.44 12 -5 -4 1.82 0.45 -12 -5 4 1.29 0.39 -12 5 3 2.07 0.49 -12 -5 3 1.62 0.46 12 -5 -3 1.46 0.40 -12 5 2 0.08 0.29 12 -5 -2 1.16 0.41 -12 -5 2 0.31 0.33 12 -5 -1 0.69 0.34 -12 5 1 1.25 0.41 -12 -5 1 0.78 0.39 -12 6 8 4.56 0.60 12 -6 -8 4.83 0.58 -12 -6 8 4.38 0.64 12 6 -8 4.58 0.58 -12 6 7 1.72 0.42 12 -6 -7 1.90 0.44 -12 -6 7 2.94 0.57 12 6 -7 1.96 0.44 -12 6 6 11.47 0.93 -12 -6 6 15.15 1.08 12 -6 -6 14.88 1.00 12 -6 -5 0.32 0.36 -12 6 5 0.30 0.35 -12 -6 5 0.41 0.36 -12 6 4 1.12 0.38 -12 -6 4 1.50 0.45 12 -6 -4 0.51 0.38 -12 6 3 1.04 0.41 -12 -6 3 1.14 0.41 12 -6 -3 1.85 0.44 -12 6 2 1.99 0.43 -12 -6 2 1.04 0.39 12 -6 -2 0.93 0.39 0 0 0 0.00 0.00 TITL exp_979_d08 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 10.292094 15.754451 15.320482 90.0000 106.6413 90.0000 ZERR 6.00 0.000380 0.000444 0.000469 0.0000 0.0035 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O Cl Cu UNIT 60.00 48.00 12.00 48.00 12.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 73659 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_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 Cu1 Cu 1.000000 0.500000 0.500000 0.02975(10) Uani 1 2 d S TU P . . Cl1 Cl 1.08872(7) 0.72605(4) 0.05457(4) 0.06679(17) Uani 1 1 d . U . . . O1 O 1.19650(13) 0.50869(7) 0.43323(9) 0.0415(3) Uani 1 1 d . U . . . N2 N 0.58904(13) 0.90837(8) 0.09364(8) 0.0317(3) Uani 1 1 d . U . . . N1 N 0.91271(13) 0.59259(8) 0.41076(8) 0.0303(3) Uani 1 1 d . U . . . C6 C 0.72003(16) 0.78586(10) 0.22150(10) 0.0317(3) Uani 1 1 d . U . . . N3 N 1.36883(18) 0.53281(14) 0.37151(12) 0.0582(4) Uani 1 1 d . U . . . C5 C 0.78876(16) 0.72013(10) 0.28787(10) 0.0313(3) Uani 1 1 d . U . . . C1 C 0.82807(19) 0.64807(11) 0.43066(11) 0.0408(4) Uani 1 1 d . U . . . H1 H 0.811011 0.643861 0.486924 0.049 Uiso 1 1 calc R . . . . C11 C 1.29940(19) 0.48696(12) 0.41399(12) 0.0428(4) Uani 1 1 d . U . . . H11 H 1.331451 0.432502 0.431252 0.051 Uiso 1 1 calc R . . . . C9 C 0.53832(18) 0.88347(12) 0.16072(12) 0.0425(4) Uani 1 1 d . U . . . H9 H 0.457598 0.907719 0.164258 0.051 Uiso 1 1 calc R . . . . C2 C 0.93739(19) 0.60094(12) 0.33018(12) 0.0450(4) Uani 1 1 d . U . . . H2 H 0.996813 0.562960 0.315219 0.054 Uiso 1 1 calc R . . . . C4 C 0.87902(19) 0.66309(12) 0.26835(12) 0.0455(4) Uani 1 1 d . U . . . H4 H 0.900156 0.666833 0.213385 0.055 Uiso 1 1 calc R . . . . C3 C 0.76424(19) 0.71164(12) 0.37184(12) 0.0430(4) Uani 1 1 d . U . . . H3 H 0.705035 0.748615 0.388499 0.052 Uiso 1 1 calc R . . . . C10 C 0.70414(19) 0.87143(12) 0.08985(12) 0.0439(4) Uani 1 1 d . U . . . H10 H 0.740519 0.887234 0.043251 0.053 Uiso 1 1 calc R . . . . C8 C 0.60001(18) 0.82359(12) 0.22489(12) 0.0436(4) Uani 1 1 d . U . . . H8 H 0.561013 0.808532 0.270451 0.052 Uiso 1 1 calc R . . . . C7 C 0.77178(18) 0.81116(12) 0.15132(12) 0.0448(4) Uani 1 1 d . U . . . H7 H 0.851853 0.787512 0.145815 0.054 Uiso 1 1 calc R . . . . O4 O 1.0822(3) 0.67625(15) -0.02368(15) 0.1098(8) Uani 1 1 d . U . . . C18 C 0.2253(2) 0.91586(14) 0.43529(14) 0.0565(5) Uani 1 1 d . U . . . O2 O 1.0445(3) 0.67949(17) 0.11799(18) 0.1283(10) Uani 1 1 d . U . . . C19 C 0.1657(2) 0.92160(15) 0.51249(14) 0.0576(5) Uani 1 1 d . U . . . O5 O 1.2241(2) 0.75488(19) 0.09170(17) 0.1162(8) Uani 1 1 d . U . . . N4 N 0.3363(3) 0.9063(2) 0.28813(17) 0.0971(9) Uani 1 1 d . U . . . O3 O 1.0080(3) 0.80032(18) 0.0310(2) 0.1255(9) Uani 1 1 d . U . . . N5 N 0.0504(3) 0.9335(2) 0.65866(19) 0.1069(10) Uani 1 1 d . U . . . C16 C 0.3100(3) 0.97789(19) 0.4198(2) 0.0752(7) Uani 1 1 d . U . . . H16 H 0.332059 1.024680 0.458169 0.090 Uiso 1 1 calc R . . . . C21 C 0.0612(3) 0.87011(19) 0.5196(2) 0.0795(7) Uani 1 1 d . U . . . H21 H 0.025794 0.829541 0.475062 0.095 Uiso 1 1 calc R . . . . C17 C 0.1984(3) 0.84908(19) 0.37493(19) 0.0859(8) Uani 1 1 d . U . . . H17 H 0.141818 0.805246 0.382154 0.103 Uiso 1 1 calc R . . . . C15 C 0.3621(3) 0.9699(3) 0.3464(2) 0.0926(9) Uani 1 1 d . U . . . H15 H 0.419478 1.012546 0.337593 0.111 Uiso 1 1 calc R . . . . C20 C 0.2108(3) 0.9800(2) 0.5822(2) 0.0845(8) Uani 1 1 d . U . . . H20 H 0.281395 1.016812 0.582256 0.101 Uiso 1 1 calc R . . . . C22 C 0.0084(3) 0.8785(2) 0.5931(2) 0.0976(10) Uani 1 1 d . U . . . H22 H -0.061859 0.842306 0.595682 0.117 Uiso 1 1 calc R . . . . C12 C 1.3241(3) 0.61688(19) 0.3380(2) 0.0950(10) Uani 1 1 d . U . . . H12A H 1.280964 0.614368 0.273620 0.143 Uiso 1 1 calc GR . . . . H12B H 1.400921 0.654237 0.349880 0.143 Uiso 1 1 calc GR . . . . H12C H 1.260910 0.637800 0.368369 0.143 Uiso 1 1 calc GR . . . . C13 C 1.4875(3) 0.4970(2) 0.3505(2) 0.1058(13) Uani 1 1 d . U . . . H13A H 1.508200 0.442551 0.379253 0.159 Uiso 1 1 calc GR . . . . H13B H 1.563594 0.534329 0.372819 0.159 Uiso 1 1 calc GR . . . . H13C H 1.468752 0.490700 0.285790 0.159 Uiso 1 1 calc GR . . . . C23 C 0.1498(4) 0.9829(3) 0.6519(2) 0.1050(11) Uani 1 1 d . U . . . H23 H 0.181762 1.023135 0.697408 0.126 Uiso 1 1 calc R . . . . C14 C 0.2554(4) 0.8471(2) 0.3036(2) 0.1031(11) Uani 1 1 d . U . . . H14 H 0.235356 0.801121 0.263989 0.124 Uiso 1 1 calc 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.04003(17) 0.02031(14) 0.02226(14) 0.00007(9) -0.00172(11) 0.00041(10) Cl1 0.0793(4) 0.0688(4) 0.0664(3) 0.0010(3) 0.0435(3) -0.0035(3) O1 0.0423(7) 0.0441(7) 0.0397(7) -0.0075(5) 0.0144(5) -0.0011(5) N2 0.0375(7) 0.0271(6) 0.0269(6) 0.0044(5) 0.0037(5) 0.0015(5) N1 0.0360(7) 0.0267(6) 0.0263(6) 0.0036(5) 0.0059(5) 0.0032(5) C6 0.0350(8) 0.0307(8) 0.0296(7) 0.0071(6) 0.0095(6) 0.0047(6) N3 0.0528(10) 0.0754(12) 0.0491(9) 0.0019(9) 0.0186(8) -0.0158(9) C5 0.0333(8) 0.0310(8) 0.0300(7) 0.0077(6) 0.0095(6) 0.0038(6) C1 0.0548(10) 0.0402(9) 0.0326(8) 0.0116(7) 0.0207(7) 0.0122(8) C11 0.0447(10) 0.0465(10) 0.0376(9) -0.0021(7) 0.0125(8) -0.0025(8) C9 0.0425(9) 0.0454(10) 0.0419(9) 0.0141(8) 0.0157(7) 0.0155(8) C2 0.0542(10) 0.0481(10) 0.0373(9) 0.0126(8) 0.0204(8) 0.0234(9) C4 0.0560(11) 0.0529(11) 0.0334(8) 0.0158(8) 0.0223(8) 0.0217(9) C3 0.0548(10) 0.0426(9) 0.0387(9) 0.0139(7) 0.0246(8) 0.0207(8) C10 0.0488(10) 0.0470(10) 0.0406(9) 0.0190(8) 0.0205(8) 0.0101(8) C8 0.0464(10) 0.0490(10) 0.0413(9) 0.0187(8) 0.0218(8) 0.0168(8) C7 0.0420(9) 0.0512(10) 0.0468(9) 0.0219(8) 0.0221(8) 0.0162(8) O4 0.161(2) 0.0998(16) 0.0950(14) -0.0339(12) 0.0793(15) -0.0489(15) C18 0.0598(12) 0.0609(12) 0.0510(11) 0.0077(9) 0.0194(9) 0.0178(10) O2 0.179(3) 0.1211(19) 0.1318(19) 0.0315(16) 0.119(2) 0.0062(17) C19 0.0586(12) 0.0648(13) 0.0516(11) 0.0094(10) 0.0193(9) 0.0184(10) O5 0.0879(15) 0.158(2) 0.1081(17) -0.0234(16) 0.0376(13) -0.0159(15) N4 0.115(2) 0.121(2) 0.0715(15) 0.0256(15) 0.0521(15) 0.0508(17) O3 0.138(2) 0.0999(18) 0.138(2) 0.0161(17) 0.0384(17) 0.0287(16) N5 0.105(2) 0.153(3) 0.0769(16) 0.0299(17) 0.0491(16) 0.052(2) C16 0.0821(18) 0.0767(16) 0.0764(17) 0.0029(14) 0.0379(14) 0.0039(14) C21 0.0812(17) 0.0837(18) 0.0825(17) 0.0120(15) 0.0378(14) 0.0059(15) C17 0.116(2) 0.0765(17) 0.0752(17) -0.0104(14) 0.0441(16) -0.0033(16) C15 0.091(2) 0.111(2) 0.091(2) 0.0295(19) 0.0501(18) 0.0167(18) C20 0.0849(19) 0.106(2) 0.0677(16) -0.0133(15) 0.0299(15) 0.0069(16) C22 0.088(2) 0.116(3) 0.105(2) 0.039(2) 0.0539(19) 0.0217(18) C12 0.109(2) 0.0805(19) 0.091(2) 0.0279(16) 0.0222(17) -0.0286(17) C13 0.0636(18) 0.174(4) 0.096(2) 0.008(2) 0.0476(17) -0.0035(18) C23 0.109(3) 0.144(3) 0.0647(18) -0.0160(19) 0.0293(18) 0.031(2) C14 0.152(3) 0.101(2) 0.0671(17) -0.0069(16) 0.049(2) 0.027(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N2 Cu1 O1 90.23(5) 2_645 . N2 Cu1 O1 89.77(5) 4_676 . N2 Cu1 N2 180.00(5) 2_645 4_676 N1 Cu1 O1 93.49(5) 3_766 . N1 Cu1 O1 86.51(5) . . N1 Cu1 N2 90.68(5) . 2_645 N1 Cu1 N2 90.68(5) 3_766 4_676 N1 Cu1 N2 89.32(5) 3_766 2_645 N1 Cu1 N2 89.32(5) . 4_676 N1 Cu1 N1 180.00(7) . 3_766 O4 Cl1 O5 108.60(14) . . O4 Cl1 O3 110.98(18) . . O2 Cl1 O4 110.63(15) . . O2 Cl1 O5 111.59(18) . . O2 Cl1 O3 109.08(16) . . O3 Cl1 O5 105.88(18) . . C11 O1 Cu1 158.70(13) . . C9 N2 Cu1 123.21(11) . 2_655 C10 N2 Cu1 119.94(10) . 2_655 C10 N2 C9 116.85(13) . . C1 N1 Cu1 120.78(10) . . C1 N1 C2 117.23(13) . . C2 N1 Cu1 121.99(11) . . C8 C6 C5 121.99(14) . . C8 C6 C7 116.74(14) . . C7 C6 C5 121.25(15) . . C11 N3 C12 121.1(2) . . C11 N3 C13 120.3(2) . . C12 N3 C13 118.4(2) . . C4 C5 C6 121.54(14) . . C3 C5 C6 121.76(14) . . C3 C5 C4 116.69(14) . . N1 C1 H1 118.4 . . N1 C1 C3 123.19(14) . . C3 C1 H1 118.4 . . O1 C11 N3 126.6(2) . . O1 C11 H11 116.7 . . N3 C11 H11 116.7 . . N2 C9 H9 118.4 . . N2 C9 C8 123.16(16) . . C8 C9 H9 118.4 . . N1 C2 H2 118.5 . . N1 C2 C4 123.05(15) . . C4 C2 H2 118.5 . . C5 C4 H4 120.0 . . C2 C4 C5 120.06(15) . . C2 C4 H4 120.0 . . C5 C3 H3 120.1 . . C1 C3 C5 119.76(15) . . C1 C3 H3 120.1 . . N2 C10 H10 118.3 . . N2 C10 C7 123.46(15) . . C7 C10 H10 118.3 . . C6 C8 H8 120.0 . . C9 C8 C6 120.01(15) . . C9 C8 H8 120.0 . . C6 C7 H7 120.1 . . C10 C7 C6 119.78(16) . . C10 C7 H7 120.1 . . C16 C18 C19 121.5(2) . . C16 C18 C17 116.3(2) . . C17 C18 C19 122.2(2) . . C21 C19 C18 122.6(2) . . C21 C19 C20 115.3(2) . . C20 C19 C18 122.1(2) . . C15 N4 C14 115.5(3) . . C22 N5 C23 115.3(3) . . C18 C16 H16 120.4 . . C18 C16 C15 119.3(3) . . C15 C16 H16 120.4 . . C19 C21 H21 119.9 . . C19 C21 C22 120.3(3) . . C22 C21 H21 119.9 . . C18 C17 H17 120.0 . . C18 C17 C14 120.0(3) . . C14 C17 H17 120.0 . . N4 C15 C16 124.8(3) . . N4 C15 H15 117.6 . . C16 C15 H15 117.6 . . C19 C20 H20 120.3 . . C19 C20 C23 119.4(3) . . C23 C20 H20 120.3 . . N5 C22 C21 124.5(3) . . N5 C22 H22 117.7 . . C21 C22 H22 117.7 . . N3 C12 H12A 109.5 . . N3 C12 H12B 109.5 . . N3 C12 H12C 109.5 . . H12A C12 H12B 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . N3 C13 H13A 109.5 . . N3 C13 H13B 109.5 . . N3 C13 H13C 109.5 . . H13A C13 H13B 109.5 . . H13A C13 H13C 109.5 . . H13B C13 H13C 109.5 . . N5 C23 C20 125.2(4) . . N5 C23 H23 117.4 . . C20 C23 H23 117.4 . . N4 C14 C17 124.1(3) . . N4 C14 H14 117.9 . . C17 C14 H14 117.9 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 O1 2.5180(12) . Cu1 N2 2.0564(12) 2_645 Cu1 N2 2.0564(12) 4_676 Cu1 N1 2.0250(12) 3_766 Cu1 N1 2.0250(12) . Cl1 O4 1.418(2) . Cl1 O2 1.3936(19) . Cl1 O5 1.421(2) . Cl1 O3 1.420(3) . O1 C11 1.227(2) . N2 C9 1.338(2) . N2 C10 1.336(2) . N1 C1 1.330(2) . N1 C2 1.336(2) . C6 C5 1.481(2) . C6 C8 1.385(2) . C6 C7 1.388(2) . N3 C11 1.312(3) . N3 C12 1.447(3) . N3 C13 1.462(3) . C5 C4 1.385(2) . C5 C3 1.387(2) . C1 H1 0.9300 . C1 C3 1.381(2) . C11 H11 0.9300 . C9 H9 0.9300 . C9 C8 1.379(2) . C2 H2 0.9300 . C2 C4 1.375(2) . C4 H4 0.9300 . C3 H3 0.9300 . C10 H10 0.9300 . C10 C7 1.377(2) . C8 H8 0.9300 . C7 H7 0.9300 . C18 C19 1.483(3) . C18 C16 1.375(4) . C18 C17 1.375(4) . C19 C21 1.376(4) . C19 C20 1.385(4) . N4 C15 1.318(5) . N4 C14 1.316(5) . N5 C22 1.303(5) . N5 C23 1.313(5) . C16 H16 0.9300 . C16 C15 1.382(4) . C21 H21 0.9300 . C21 C22 1.390(4) . C17 H17 0.9300 . C17 C14 1.381(4) . C15 H15 0.9300 . C20 H20 0.9300 . C20 C23 1.385(4) . C22 H22 0.9300 . C12 H12A 0.9600 . C12 H12B 0.9600 . C12 H12C 0.9600 . C13 H13A 0.9600 . C13 H13B 0.9600 . C13 H13C 0.9600 . C23 H23 0.9300 . C14 H14 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 Cu1 O1 C11 N3 -176.0(2) . . . . Cu1 N2 C9 C8 -178.27(15) 2_655 . . . Cu1 N2 C10 C7 178.32(16) 2_655 . . . Cu1 N1 C1 C3 -179.02(15) . . . . Cu1 N1 C2 C4 179.77(16) . . . . N2 C9 C8 C6 -0.3(3) . . . . N2 C10 C7 C6 0.3(3) . . . . N1 C1 C3 C5 -0.7(3) . . . . N1 C2 C4 C5 -0.8(3) . . . . C6 C5 C4 C2 -177.68(18) . . . . C6 C5 C3 C1 178.38(17) . . . . C5 C6 C8 C9 -178.89(17) . . . . C5 C6 C7 C10 178.92(17) . . . . C1 N1 C2 C4 -0.4(3) . . . . C9 N2 C10 C7 -0.9(3) . . . . C2 N1 C1 C3 1.2(3) . . . . C4 C5 C3 C1 -0.5(3) . . . . C3 C5 C4 C2 1.2(3) . . . . C10 N2 C9 C8 0.9(3) . . . . C8 C6 C5 C4 157.90(18) . . . . C8 C6 C5 C3 -20.9(3) . . . . C8 C6 C7 C10 0.4(3) . . . . C7 C6 C5 C4 -20.6(3) . . . . C7 C6 C5 C3 160.57(18) . . . . C7 C6 C8 C9 -0.3(3) . . . . C18 C19 C21 C22 -179.6(2) . . . . C18 C19 C20 C23 179.2(3) . . . . C18 C16 C15 N4 0.3(5) . . . . C18 C17 C14 N4 -0.1(5) . . . . C19 C18 C16 C15 -179.5(2) . . . . C19 C18 C17 C14 179.4(3) . . . . C19 C21 C22 N5 0.3(5) . . . . C19 C20 C23 N5 0.6(5) . . . . C16 C18 C19 C21 167.0(3) . . . . C16 C18 C19 C20 -12.4(4) . . . . C16 C18 C17 C14 -0.1(4) . . . . C21 C19 C20 C23 -0.3(4) . . . . C17 C18 C19 C21 -12.4(4) . . . . C17 C18 C19 C20 168.2(3) . . . . C17 C18 C16 C15 0.0(4) . . . . C15 N4 C14 C17 0.3(5) . . . . C20 C19 C21 C22 -0.1(4) . . . . C22 N5 C23 C20 -0.4(5) . . . . C12 N3 C11 O1 -2.9(3) . . . . C13 N3 C11 O1 -177.9(2) . . . . C23 N5 C22 C21 -0.1(5) . . . . C14 N4 C15 C16 -0.5(5) . . . .