#------------------------------------------------------------------------------ #$Date: 2024-11-21 01:40:45 +0200 (Thu, 21 Nov 2024) $ #$Revision: 296029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249624.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_7249624 loop_ _publ_author_name 'Benito, Monica' 'Mahmoudi, Ghodrat' 'Molins, Elies' 'Zangrando, Ennio' 'Servati Gargari, Masoumeh' 'Gomila, Rosa Maria' 'Frontera, Antonio' 'Safin, Damir' _publ_section_title ; Versatile copper(II) discrete and polymeric coordination compounds with (pyridine-2-yl)methylenenicotinohydrazide and azelaic acid ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D4CE01021C _journal_year 2024 _chemical_formula_sum 'C24 H20 Cu N8 O3' _chemical_formula_weight 532.02 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary dual _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4.5 _audit_creation_date 2024-07-09T20:20:57-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2024-07-12 deposited with the CCDC. 2024-11-19 downloaded from the CCDC. ; _cell_angle_alpha 91.724(3) _cell_angle_beta 107.466(3) _cell_angle_gamma 105.767(3) _cell_formula_units_Z 2 _cell_length_a 8.7721(12) _cell_length_b 11.1218(16) _cell_length_c 13.0204(18) _cell_measurement_reflns_used 1595 _cell_measurement_temperature 295(2) _cell_measurement_theta_max 18.23 _cell_measurement_theta_min 2.37 _cell_measurement_wavelength 0.71073 _cell_volume 1157.5(3) _computing_cell_refinement 'SAINT V6.45A integration software' _computing_data_collection 'Bruker APEX2 software' _computing_data_reduction 'SORTAV (Blessing, 1995)' _computing_molecular_graphics 'Ortep for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015)' _diffrn_ambient_temperature 295(2) _diffrn_detector 'APEX-II CCD' _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method '\f or \w oscillation scans' _diffrn_orient_matrix_UB_11 0.042426 _diffrn_orient_matrix_UB_12 0.006298 _diffrn_orient_matrix_UB_13 0.08094 _diffrn_orient_matrix_UB_21 0.113986 _diffrn_orient_matrix_UB_22 0.004131 _diffrn_orient_matrix_UB_23 -0.002773 _diffrn_orient_matrix_UB_31 0.029076 _diffrn_orient_matrix_UB_32 0.093826 _diffrn_orient_matrix_UB_33 0.004586 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.2328 _diffrn_reflns_av_unetI/netI 0.1796 _diffrn_reflns_Laue_measured_fraction_full 1 _diffrn_reflns_Laue_measured_fraction_max 1 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 28339 _diffrn_reflns_point_group_measured_fraction_full 1 _diffrn_reflns_point_group_measured_fraction_max 1 _diffrn_reflns_reduction_process ; Scaled and merged with Sortav R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397 ; _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 2.374 _diffrn_source 'sealed x-ray tube' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.989 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.646 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS - Bruker Nonius area detector scaling and absorption correction - ; _exptl_crystal_density_diffrn 1.526 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 546 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.472 _refine_diff_density_min -0.436 _refine_diff_density_rms 0.076 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.961 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 331 _refine_ls_number_reflns 4720 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 0.961 _refine_ls_R_factor_all 0.2104 _refine_ls_R_factor_gt 0.074 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1243 _refine_ls_wR_factor_ref 0.1699 _reflns_Friedel_coverage 0 _reflns_number_gt 1926 _reflns_number_total 4720 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL Tz25 in P-1 shelx.res created by SHELXL-2018/3 at 20:20:32 on 09-Jul-2024 CELL 0.71073 8.7721 11.1218 13.0204 91.724 107.466 105.767 ZERR 2.00 0.0012 0.0016 0.0018 0.003 0.003 0.003 LATT 1 SFAC C H CU N O UNIT 48 40 2 16 6 MERG 2 FMAP 2 PLAN -8 shel 9 0.8 REM Instructions for potential hydrogen bonds EQIV $1 -x+1, -y+1, -z+1 HTAB C2 N7_$1 EQIV $2 -x, -y, -z+2 HTAB C7 O1W_$2 EQIV $3 -x, -y+1, -z+2 HTAB C11 O2_$3 EQIV $4 x-1, y, z HTAB C12 O2_$4 EQIV $5 -x, -y+1, -z+1 HTAB C19 O1_$5 HTAB O1W N4 EQIV $6 -x-1, -y, -z+2 HTAB O1W O1W_$6 dfix 0.95 .01 o1w h1w o1w h2w dfix 1.75 .02 h1w h2w dfix 1.90 .03 h1w n4 SIZE 0.110 0.120 0.140 ACTA L.S. 10 TEMP 22.00 WGHT 0.055100 FVAR 0.53434 CU1 3 0.225537 0.394412 0.687042 11.00000 0.05237 0.05522 = 0.04856 0.00589 0.02230 -0.00140 N1 4 0.406527 0.298012 0.679423 11.00000 0.04705 0.06261 = 0.03962 0.01551 0.01735 0.01004 N2 4 0.213356 0.281097 0.798762 11.00000 0.03932 0.04520 = 0.04290 0.00355 0.02005 -0.00573 N3 4 0.108241 0.279714 0.858256 11.00000 0.05834 0.05216 = 0.04813 0.00980 0.02982 0.00779 N4 4 -0.213789 0.298904 1.023723 11.00000 0.07162 0.06521 = 0.05812 0.01473 0.03488 0.01615 N5 4 0.040679 0.277290 0.543613 11.00000 0.05059 0.06552 = 0.04843 0.01576 0.02097 0.01330 N6 4 0.254124 0.500464 0.573103 11.00000 0.04392 0.05716 = 0.04436 0.01037 0.01564 0.00916 N7 4 0.380455 0.610999 0.597808 11.00000 0.05320 0.04500 = 0.04087 0.00373 0.01199 -0.00354 N8 4 0.784169 0.905905 0.892889 11.00000 0.16622 0.08637 = 0.10800 0.01226 -0.02303 -0.03704 O1 5 0.032968 0.429885 0.748999 11.00000 0.07508 0.05510 = 0.05025 0.01747 0.02701 0.00468 O2 5 0.406798 0.564717 0.773037 11.00000 0.07212 0.06172 = 0.04614 0.02151 0.02707 0.00310 C2 1 0.500859 0.302815 0.614434 11.00000 0.06509 0.07511 = 0.04735 0.01811 0.02324 0.01974 AFIX 43 H2 2 0.496920 0.360940 0.564550 11.00000 -1.20000 AFIX 0 C3 1 0.601351 0.228923 0.616449 11.00000 0.06716 0.09468 = 0.06256 0.01636 0.02907 0.03462 AFIX 43 H3 2 0.663313 0.235745 0.568998 11.00000 -1.20000 AFIX 0 C4 1 0.609089 0.144415 0.689874 11.00000 0.06503 0.06440 = 0.07938 0.01391 0.02549 0.02914 AFIX 43 H4 2 0.677192 0.092512 0.693356 11.00000 -1.20000 AFIX 0 C5 1 0.515404 0.136019 0.759212 11.00000 0.05626 0.06796 = 0.05956 0.01450 0.01968 0.02357 AFIX 43 H5 2 0.520575 0.079489 0.810446 11.00000 -1.20000 AFIX 0 C6 1 0.415788 0.211873 0.751032 11.00000 0.04954 0.04408 = 0.03899 0.00657 0.01230 0.01024 C7 1 0.305103 0.208490 0.816446 11.00000 0.05325 0.04484 = 0.05921 0.01010 0.02342 0.01096 AFIX 43 H7 2 0.302274 0.154527 0.869488 11.00000 -1.20000 AFIX 0 C8 1 0.023422 0.361111 0.825151 11.00000 0.04477 0.04281 = 0.04102 0.00228 0.01076 -0.00186 C9 1 -0.092628 0.371318 0.885907 11.00000 0.04426 0.04150 = 0.03515 0.00615 0.01405 0.00019 C10 1 -0.114047 0.293136 0.964480 11.00000 0.06244 0.04480 = 0.05068 0.00492 0.02664 0.00856 AFIX 43 H10 2 -0.056154 0.233456 0.976801 11.00000 -1.20000 AFIX 0 C11 1 -0.295581 0.383482 1.004368 11.00000 0.05172 0.07449 = 0.05932 -0.00872 0.02750 -0.00053 AFIX 43 H11 2 -0.363747 0.389645 1.045690 11.00000 -1.20000 AFIX 0 C12 1 -0.285581 0.462649 0.926790 11.00000 0.05420 0.07182 = 0.06038 -0.00048 0.00903 0.02146 AFIX 43 H12 2 -0.347038 0.520043 0.914989 11.00000 -1.20000 AFIX 0 C13 1 -0.183579 0.455847 0.866923 11.00000 0.05945 0.06252 = 0.04351 0.01189 0.01453 0.01453 AFIX 43 H13 2 -0.175751 0.508436 0.813347 11.00000 -1.20000 AFIX 0 C14 1 -0.064907 0.159997 0.529770 11.00000 0.05447 0.07499 = 0.06539 0.01133 0.01982 0.01294 AFIX 43 H14 2 -0.064093 0.117505 0.590276 11.00000 -1.20000 AFIX 0 C15 1 -0.172568 0.101065 0.431219 11.00000 0.07894 0.06572 = 0.07606 0.00298 0.01923 -0.00093 AFIX 43 H15 2 -0.242225 0.019662 0.425020 11.00000 -1.20000 AFIX 0 C16 1 -0.177475 0.162674 0.341202 11.00000 0.07691 0.07542 = 0.05498 -0.01088 0.00686 -0.00096 AFIX 43 H16 2 -0.251872 0.124486 0.273497 11.00000 -1.20000 AFIX 0 C17 1 -0.068814 0.283722 0.353010 11.00000 0.07050 0.06210 = 0.03746 0.00084 0.00460 0.00573 AFIX 43 H17 2 -0.067992 0.327127 0.293139 11.00000 -1.20000 AFIX 0 C18 1 0.037001 0.337591 0.454838 11.00000 0.04570 0.05911 = 0.03881 0.00023 0.00972 0.01015 C19 1 0.159401 0.459793 0.474405 11.00000 0.05546 0.05866 = 0.05015 0.00991 0.02020 0.01191 AFIX 43 H19 2 0.169578 0.507394 0.417989 11.00000 -1.20000 AFIX 0 C20 1 0.452097 0.632452 0.705911 11.00000 0.04879 0.03803 = 0.03715 -0.00423 0.00846 0.00489 C21 1 0.598809 0.745902 0.745214 11.00000 0.05700 0.04458 = 0.04378 0.00911 0.00886 0.00751 C22 1 0.691243 0.802850 0.684293 11.00000 0.11521 0.07959 = 0.09399 -0.02118 0.06385 -0.02988 AFIX 43 H22 2 0.660617 0.769192 0.612261 11.00000 -1.20000 AFIX 0 C23 1 0.823316 0.904097 0.721187 11.00000 0.10113 0.06704 = 0.15331 -0.01526 0.08122 -0.03089 AFIX 43 H23 2 0.880620 0.941101 0.675138 11.00000 -1.20000 AFIX 0 C24 1 0.871980 0.951284 0.823322 11.00000 0.05309 0.07498 = 0.15822 0.03467 0.00194 -0.00949 AFIX 43 H24 2 0.969591 1.018002 0.849891 11.00000 -1.20000 AFIX 0 C25 1 0.652132 0.798129 0.850155 11.00000 0.13682 0.08230 = 0.05364 0.01142 0.01484 -0.05168 AFIX 43 H25 2 0.596222 0.758848 0.896112 11.00000 -1.20000 AFIX 0 O1W 5 -0.329215 0.049724 1.068952 11.00000 0.12902 0.07909 = 0.10516 0.04487 0.03066 -0.00075 H1W 2 -0.280944 0.139195 1.079038 11.00000 -1.50000 H2W 2 -0.433886 -0.002641 1.021668 11.00000 -1.50000 HKLF 4 REM Tz25 in P-1 REM wR2 = 0.1699, GooF = S = 0.961, Restrained GooF = 0.961 for all data REM R1 = 0.0740 for 1926 Fo > 4sig(Fo) and 0.2104 for all 4720 data REM 331 parameters refined using 4 restraints END WGHT 0.0551 0.0000 REM Highest difference peak 0.472, deepest hole -0.436, 1-sigma level 0.076 Q1 1 0.0695 0.1824 0.9372 11.00000 0.05 0.47 Q2 1 0.2596 0.3224 0.6221 11.00000 0.05 0.42 Q3 1 0.4874 0.1956 0.5611 11.00000 0.05 0.30 Q4 1 0.1496 0.4347 0.7392 11.00000 0.05 0.28 Q5 1 0.0446 0.3967 0.6593 11.00000 0.05 0.27 Q6 1 0.7412 0.8997 0.9070 11.00000 0.05 0.26 Q7 1 -0.2190 0.1001 1.1358 11.00000 0.05 0.26 Q8 1 0.2855 0.4407 0.4980 11.00000 0.05 0.26 ; _cod_data_source_file d4ce01021c1.cif _cod_data_source_block shelx_CCDC1 _cod_database_code 7249624 _shelx_estimated_absorpt_t_min 0.874 _shelx_estimated_absorpt_t_max 0.899 _shelx_shelxl_version_number 2018/3 _iucr_refine_reflections_details ; 11 1 -5-47.6213 30.3729 1 -11 -1 5-31.9191 58.0193 1 11 1 -5 17.98 47.81 1 -11 -1 5-64.8378 39.7061 1 -11 -1 6 37.6191 37.7991 1 11 1 -6 2.60679 31.3114 1 -11 -1 6-28.5056 53.6776 1 11 1 -6 1.24 49.17 1 -11 -1 7-78.2207 53.239 1 -11 0 2-7.56556 34.2047 1 11 0 -2 -1.4582 33.0293 1 11 0 -2 64.27 55.2504 1 11 0 -3 39.5013 34.1981 1 11 0 -3 -15.06 45.19 1 -11 0 3 2.13592 35.6519 1 11 0 -4 -9.20 42.99 1 -11 0 4 39.9936 64.7465 1 -11 0 4 80.9274 49.8771 1 11 0 -4-27.0966 26.6073 1 -11 0 5 108.346 49.7483 1 -11 0 5 1.86644 55.534 1 11 0 -5 -5.34 49.81 1 11 0 -5 26.2676 29.2541 1 11 0 -6 12.944 32.3002 1 -11 0 6 73.3417 45.4354 1 11 0 -6 42.81 43.4402 1 -11 0 6 28.3259 64.7265 1 -11 0 7 11.2385 57.6499 1 -11 0 7 9.74163 36.1419 1 11 0 -7 13.69 43.27 1 11 0 -7 47.3516 33.0396 1 -11 0 8 -2.1759 39.5454 1 11 0 -8-18.5072 28.2053 1 -11 0 8 1.64686 60.9836 1 -11 0 9-44.7257 30.533 1 11 0 -9 23.9704 52.2856 1 -11 0 9 34.6339 64.8962 1 -11 1 1 15.5902 34.8735 1 -11 1 1 52.7757 60.7952 1 11 -1 -1-9.76796 31.4213 1 11 -1 -1 4.45 42.58 1 11 -1 -2-30.0929 28.555 1 -11 1 2-38.9057 37.5385 1 11 -1 -2 89.06 52.1408 1 11 -1 -3-6.04255 30.2827 1 11 -1 -3 -47.94 38.7503 1 -11 1 3 47.6191 37.2592 1 11 -1 -4 35.4663 32.64 1 11 -1 -4 19.42 44.76 1 -11 1 4 30.1325 55.7536 1 11 -1 -5 14.84 47.46 1 -11 1 5-22.3573 53.0987 1 -11 1 5-34.6447 35.5034 1 11 -1 -5 34.7372 32.7398 1 11 -1 -6 17.1888 30.4525 1 -11 1 6 22.7965 55.7636 1 -11 1 6 14.6723 43.3982 1 11 -1 -6 -17.40 37.54 1 -11 1 7 72.1839 40.0556 1 -11 1 7 178.31 90.0001 1 11 -1 -7 57.2494 29.7539 1 11 -1 -8 28.365 54.8325 1 -11 1 8-0.80848 40.9129 1 -11 1 8 38.3767 56.6819 1 11 -1 -9 66.7877 53.5244 1 -11 1 9-4.98049 58.7678 1 -11 1 9 119.545 48.8305 1 -11 1 10-48.4475 56.8117 1 -11 2 0 32.9471 38.0375 1 11 -2 0-0.51936 35.2665 1 11 -2 0 4.05 47.15 1 -11 2 1-88.1816 32.7488 1 -11 2 1 39.5368 53.0658 1 11 -2 -1 30.75 50.1301 1 11 -2 -1 14.6419 32.45 1 11 -2 -2 72.28 52.5405 1 11 -2 -2-13.3336 33.9082 1 -11 2 2 52.3357 51.726 1 -11 2 2-20.7504 32.5479 1 11 -2 -3 7.45 41.98 1 11 -2 -3 58.6077 40.5804 1 -11 2 3-47.1101 32.4285 1 11 -2 -4 -5.20 34.24 1 -11 2 4 1.97623 33.7655 1 11 -2 -4 37.4838 33.7686 1 11 -2 -5 22.1827 30.5524 1 11 -2 -5 22.56 40.76 1 -11 2 5-71.5933 48.498 1 -11 2 6 12.4063 55.0848 1 -11 2 6 57.791 47.7406 1 11 -2 -6 12.7543 27.636 1 -11 2 7 95.5975 64.4876 1 11 -2 -7 24.6995 45.9734 1 -11 2 7 34.2554 44.5961 1 11 -2 -8 32.9893 46.4828 1 -11 2 8-18.1354 56.1628 1 -11 2 8-7.00679 40.4937 1 11 -2 -9 2.70666 42.5575 1 -11 2 9-41.9998 54.6658 1 -11 2 9 102.307 53.3312 1 11 -2 -9-19.4437 26.5224 1 11 -2 -10-31.9289 24.46 1 -11 2 10-32.6884 34.0561 1 -11 2 10 1.00808 62.1913 1 11 -2 -10 9.21863 48.5102 1 -11 3 0-35.3325 37.828 1 11 -3 0 49.71 49.3102 1 -11 3 0-2.22982 58.2852 1 11 -3 0-54.2431 25.6989 1 11 -3 -1-35.6161 24.52 1 -11 3 1 71.7041 59.3756 1 11 -3 -1 -29.12 41.5101 1 -11 3 1 6.90681 34.584 1 11 -3 -2-35.4363 25.9483 1 -11 3 2 51.2258 49.6362 1 11 -3 -2 -42.58 37.6902 1 -11 3 2 49.6552 43.2777 1 -11 3 3 52.5057 45.7166 1 -11 3 3 22.3673 37.219 1 11 -3 -3 -56.81 29.0906 1 11 -3 -3 14.1625 24.0104 1 -11 3 4 81.6533 50.2865 1 -11 3 4 64.3671 41.7508 1 11 -3 -4-27.9555 23.7908 1 11 -3 -4 -16.78 35.01 1 11 -3 -5 9.41839 31.0617 1 -11 3 5-6.06841 32.1786 1 -11 3 6 43.5169 59.1073 1 11 -3 -6 16.0802 41.8984 1 -11 3 7-53.0687 45.5733 1 11 -3 -7-9.80193 24.5699 1 11 -3 -7-6.75168 37.0244 1 -11 3 7-19.0142 41.2922 1 11 -3 -8-35.5761 35.8759 1 11 -3 -8 10.8332 25.2508 1 -11 3 8 16.1392 54.7455 1 -11 3 8-12.4865 40.5835 1 11 -3 -9 26.5223 26.4023 1 -11 3 9 35.6819 58.9875 1 11 -3 -9-9.50828 42.0482 1 -11 3 9 77.5538 44.9265 1 11 -3 -10 43.6832 28.0545 1 -11 3 10-26.4202 37.5993 1 11 -3 -10-23.2813 45.3342 1 -11 3 10-13.4743 57.64 1 -11 4 0-5.00959 58.0353 1 11 -4 0 33.3888 31.4514 1 -11 4 0 37.3587 40.0936 1 11 -4 0 -21.14 42.16 1 11 -4 -1 -12.66 37.81 1 11 -4 -1-22.6121 24.9294 1 -11 4 1 22.4982 54.9455 1 -11 4 1-27.0384 39.4847 1 11 -4 -2 18.5371 28.8145 1 11 -4 -2 18.20 41.04 1 -11 4 2 18.3085 47.4462 1 -11 4 2 38.0474 42.3194 1 -11 4 3 13.7937 35.7318 1 -11 4 3-17.2086 41.7466 1 11 -4 -3 41.4689 31.5614 1 11 -4 -3 -30.20 36.7201 1 11 -4 -4 43.2367 28.0458 1 -11 4 4-50.7358 38.1372 1 -11 4 4 6.39778 32.8573 1 -11 4 5 37.5583 38.3769 1 11 -4 -5-17.3686 33.7784 1 -11 4 5 32.1774 43.7665 1 11 -4 -6 13.6132 39.3515 1 11 -4 -6 4.72575 24.0593 1 -11 4 6 31.9889 38.1273 1 11 -4 -7 47.0673 24.23 1 -11 4 7 25.9804 53.2883 1 11 -4 -7 38.0131 44.5952 1 11 -4 -8 20.9555 24.3197 1 11 -4 -8 0.89889 42.7273 1 -11 4 8-18.6344 56.8714 1 -11 4 8 47.4505 46.383 1 -11 4 9 87.535 46.903 1 -11 4 9 25.5812 59.0773 1 11 -4 -9 19.3335 23.2484 1 11 -4 -9 11.6357 42.7973 1 -11 4 10 20.9001 64.2673 1 11 -4 -10 -25.948 45.9534 1 -11 4 10-25.6217 43.7776 1 11 -4 -10 14.9282 24.2496 1 11 -5 0 -0.46 47.21 1 -11 5 0 4.16205 39.4547 1 -11 5 0-43.7464 49.3162 1 11 -5 0 12.2449 30.053 1 11 -5 -1-25.6084 25.8483 1 -11 5 1 82.6921 45.0249 1 11 -5 -1 23.76 40.1601 1 -11 5 1 64.3647 59.7355 1 11 -5 -2 54.52 43.6703 1 -11 5 2-25.8007 38.4966 1 -11 5 2-44.1564 42.6467 1 11 -5 -2-11.5358 26.2577 1 -11 5 3 28.5477 46.6163 1 11 -5 -3-13.0939 23.7408 1 -11 5 3 31.939 49.3559 1 -11 5 4 18.5446 41.2613 1 11 -5 -4-9.79792 36.0456 1 -11 5 4-1.85985 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1 5 -4 -6 66.36 18.6112 1 -5 4 7 1.28989 22.0382 1 5 -4 -7-17.9218 16.4601 1 -5 4 7 19.9224 24.1147 1 -5 4 7-1.04311 16.108 1 5 -4 -7 26.7738 19.2573 1 -5 4 7-29.0944 17.0278 1 5 -4 -7 -15.381 17.4086 1 5 -4 -8 50.1682 28.5453 1 5 -4 -8 34.4106 22.15 1 -5 4 8 17.9435 20.7319 1 -5 4 8 38.9466 26.4506 1 -5 4 8 58.8652 25.1686 1 -5 4 8 32.1885 26.4896 1 5 -4 -8 32.1491 25.0006 1 -5 4 9 107.767 40.556 1 5 -4 -9 113.849 36.1859 1 -5 4 9 30.2201 25.2856 1 -5 4 9 109.791 36.7186 1 5 -4 -9 107.188 34.9785 1 -5 4 9 63.389 34.4648 1 5 -4 -9 120.467 35.0432 1 -5 4 10 41.5916 30.8823 1 5 -4 -10 32.1204 27.7759 1 -5 4 10 -6.1595 25.008 1 5 -4 -10 63.217 32.4001 1 -5 4 10-17.8359 25.1121 1 5 -4 -10 70.2143 28.8685 1 -5 4 10 40.3503 31.7048 1 5 -4 -10-0.63056 20.1279 1 5 -4 -11 64.9178 28.7863 1 -5 4 11 117.256 40.8538 1 5 -4 -11 52.0657 28.3382 1 -5 4 11 136.233 43.7412 1 -5 4 11 102.122 36.2784 1 -5 4 11 55.335 32.1163 1 5 -4 -11 31.6585 32.5898 1 -5 4 12 3.96243 28.4856 1 -5 4 12-5.59669 23.6706 1 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1 4 9 -7 29.1355 31.3884 1 4 9 -8 18.4424 33.0002 1 4 9 -8 -18.617 33.1891 1 4 9 -8 45.96 35.9703 1 -4 -9 8 92.2752 50.4514 1 -4 -9 8 22.268 38.2081 1 -4 -9 9 16.2986 44.4627 1 4 9 -9 -18.112 29.3558 1 4 9 -9 16.02 33.44 1 -4 -9 9 14.0036 36.3815 1 -4 -9 9 26.13 29.7301 1 4 9 -9-17.6682 29.9931 1 -4 -9 10 36.09 34.7802 1 4 9 -10 62.46 47.3504 1 4 9 -10 75.8223 35.8745 1 -4 -9 10-10.7098 42.7694 1 4 9 -10 12.1151 31.8208 1 -4 -9 10 29.839 48.3443 1 -4 -9 11-19.2875 45.9671 1 -4 -9 11 -3.62 34.01 1 4 9 -11 9.64 38.39 1 4 9 -11-59.3868 37.9237 1 -4 -9 11 28.9554 40.8232 1 4 9 -11 16.3299 31.0879 1 -4 -9 12 3.35368 46.1829 1 -4 -9 12 -28.31 30.8301 1 -4 -9 12 4.61376 55.6359 1 4 9 -12 113.33 60.2568 1 4 9 -12 2.93357 34.5521 1 4 9 -13 -14.622 49.9385 1 -4 -9 13 135.07 43.9822 1 -4 -9 13-66.5284 49.0067 1 4 9 -13-0.31038 30.367 1 4 8 -1 57.7924 33.009 1 4 8 -1 -23.511 26.9369 1 4 8 -1 15.47 23.10 1 -4 -8 1 55.1455 34.7076 1 -4 -8 1 1.6768 26.719 1 -4 -8 1 58.2402 37.2705 1 4 8 -2 23.7709 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203.589 52.7789 1 4 7 -9 180.42 55.4131 1 -4 -7 9 205.403 60.7714 1 4 7 -10-11.7955 31.5511 1 -4 -7 10 18.4952 33.4799 1 4 7 -10 -12.87 29.49 1 -4 -7 10 9.71 26.53 1 4 7 -10-18.3123 24.3797 1 -4 -7 10 47.5803 43.3787 1 -4 -7 11 82.8672 41.8357 1 -4 -7 11 83.68 40.2409 1 4 7 -11 35.7859 36.2455 1 4 7 -11 83.45 40.5209 1 4 7 -11 68.0729 39.4386 1 -4 -7 11 29.8437 38.6374 1 4 7 -12-57.0394 23.3992 1 -4 -7 12 7.28 31.91 1 -4 -7 12-1.45434 29.1369 1 4 7 -12-40.1105 29.1743 1 -4 -7 12-57.3718 30.3637 1 -4 -7 13-4.43322 29.3977 1 -4 -7 13 42.1106 47.1015 1 4 7 -13 17.029 45.3741 1 -4 -7 13 7.15 30.55 1 4 7 -13-61.8853 26.1726 1 -4 -7 14-73.9805 41.0937 1 -4 -7 14 11.9657 34.3525 1 4 7 -14-9.46152 29.6361 1 4 7 -14 63.9711 58.9277 1 -4 -7 14 -24.81 31.9401 1 4 7 -15-29.0954 28.605 1 -4 -7 15 2.33697 36.9301 1 -4 -7 15 -10.91 33.25 1 4 7 -15 16.3998 57.6889 1 -4 -6 1 66.1846 25.8987 1 -4 -6 1 37.5882 29.5538 1 4 6 -1 22.81 22.4901 1 4 6 -1-0.09988 21.3337 1 -4 -6 1 5.83899 22.9767 1 4 6 -1 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26.957 1 4 2 -11-0.25031 19.5438 1 4 2 -12 40.9699 37.3857 1 4 2 -12 38.2628 29.8335 1 -4 -2 12 1.13785 29.5842 1 4 2 -12 105.884 38.906 1 -4 -2 12 44.97 29.4704 1 -4 -2 12 54.1515 32.7983 1 -4 -2 13-13.9015 26.0578 1 4 2 -13-4.52442 31.651 1 4 2 -13 24.9122 27.2444 1 4 2 -13 32.9301 34.5722 1 -4 -2 13 12.39 24.44 1 -4 -2 13-48.8479 30.2836 1 -4 -2 14 33.0887 36.3486 1 4 2 -14 5.60309 30.1928 1 4 2 -14 20.7152 36.5646 1 -4 -2 14 44.6059 39.7355 1 4 2 -14 19.2471 30.7074 1 -4 -2 15 96.4577 45.5068 1 4 2 -15-56.4402 28.606 1 -4 -2 15 51.0038 39.047 1 4 2 -15 43.3528 43.2028 1 -4 -2 16 107.238 55.5271 1 4 2 -16 7.31651 39.0047 1 4 2 -16-7.18875 39.8185 1 -4 -2 16-41.2029 25.7371 1 4 2 -17 43.3227 58.4313 1 -4 -2 17-33.2373 49.417 1 4 2 -17 89.0292 44.7106 1 -4 -2 17 16.3488 38.0435 1 4 1 -1 223.216 37.0377 1 -4 -1 1 281.19 35.9413 1 4 1 -1 266.73 38.3998 1 -4 -1 1 283.557 31.6798 1 4 1 -1 261.628 26.5657 1 -4 -1 1 263.394 17.5246 1 4 1 -1 250.301 33.5082 1 -4 -1 1 276.073 37.9184 1 4 1 -2 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749.227 46.2695 1 -2 -6 2 748.759 49.1918 1 2 6 -2 799.193 59.8684 1 2 6 -2 693.825 61.424 1 -2 -6 2 842.501 61.0262 1 2 6 -3 126.142 24.8352 1 2 6 -3 135.823 36.917 1 2 6 -3 127.801 37.2133 1 -2 -6 3 92.7551 29.9261 1 2 6 -3 64.63 31.1007 1 -2 -6 3 129.319 24.8013 1 -2 -6 3 109.221 31.6017 1 2 6 -3 131.76 34.0641 1 -2 -6 3 106.066 33.4315 1 2 6 -4 66.1473 28.205 1 -2 -6 4 107.395 28.4678 1 2 6 -4 106.435 25.1646 1 2 6 -4 101.504 32.2609 1 -2 -6 4 86.6129 19.3003 1 2 6 -4 109.285 35.1883 1 2 6 -4 71.77 31.9908 1 -2 -6 4 129.105 35.5586 1 -2 -6 4 98.3246 30.2557 1 -2 -6 5 126.159 27.331 1 2 6 -5 62.9524 27.6666 1 2 6 -5 118.044 40.7514 1 -2 -6 5 119.90 19.1421 1 2 6 -5 120.918 26.7865 1 -2 -6 5 137.211 38.3719 1 -2 -6 5 37.3414 26.6598 1 2 6 -5 138.07 41.7324 1 2 6 -6 67.12 32.7607 1 -2 -6 6 82.6622 23.5266 1 2 6 -6 49.8985 29.9934 1 -2 -6 6 21.8189 27.8876 1 -2 -6 6 61.3931 34.1023 1 2 6 -6 105.714 28.4472 1 2 6 -6 125.423 40.211 1 -2 -6 7 132.505 41.5261 1 2 6 -7 97.8091 34.8038 1 2 6 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33.3997 1 -1 5 12 61.4834 36.8906 1 1 -5 -12 77.4837 41.1873 1 1 -5 -13 36.2122 38.2142 1 1 -5 -13 32.0674 39.8569 1 -1 5 13 24.463 36.5692 1 -1 5 13 38.6562 44.8246 1 -1 5 14 41.3734 43.7206 1 -1 5 14-4.41158 42.449 1 1 -5 -14 50.1159 34.4775 1 1 -5 -14 26.1301 40.8521 1 1 -5 -14 46.6815 48.4734 1 1 -5 -15 21.6582 37.297 1 -1 5 15 2.61781 37.883 1 1 -5 -15 22.9104 51.1356 1 1 -6 0 139.118 29.1874 1 1 -6 0 169.73 32.1147 1 -1 6 0 138.57 29.1835 1 -1 6 0 142.668 31.8805 1 -1 6 0 96.646 26.3051 1 -1 6 0 226.128 38.2342 1 -1 6 0 147.199 32.7533 1 -1 6 0 172.525 31.7898 1 -1 6 0 163.039 30.1373 1 -1 6 1 225.729 42.7049 1 -1 6 1 185.605 35.4719 1 1 -6 -1 158.604 30.4367 1 -1 6 1 232.423 27.8954 1 -1 6 1 165.471 33.0045 1 -1 6 1 170.378 33.6851 1 1 -6 -1 160.305 31.2723 1 -1 6 1 202.11 34.8462 1 -1 6 1 209.456 36.168 1 1 -6 -2 334.097 36.08 1 -1 6 2 351.12 36.218 1 1 -6 -2 247.75 33.2685 1 -1 6 2 305.137 50.763 1 -1 6 2 323.608 38.0871 1 1 -6 -2 360.516 33.7978 1 -1 6 2 315.324 40.7486 1 -1 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42.3572 1 -2 1 -8 138.949 36.0497 1 2 -1 9 30.88 25.5602 1 -2 1 -9 43.1576 22.4376 1 2 -1 9 8.38501 21.9756 1 -2 1 -9 17.4956 25.2725 1 2 -1 9 81.8591 20.1568 1 -2 1 -9 29.1054 25.8416 1 -2 1 -9 31.0075 25.5981 1 -2 1 -10 141.238 38.9093 1 2 -1 10 196.25 48.7641 1 -2 1 -10 108.146 40.6175 1 2 -1 10 245.342 54.4182 1 -2 1 -10 207.923 47.923 1 -2 1 -11 15.3036 30.317 1 -2 1 -11-22.5074 29.0555 1 2 -1 11 11.79 25.58 1 -2 1 -11-19.4984 23.9481 1 2 -1 11 -1.675 26.7598 1 -2 1 -12 -4.8596 24.948 1 -2 1 -12 36.2423 32.2989 1 2 -1 12 -16.64 23.1401 1 2 -1 12 33.2793 35.0146 1 2 -1 13 -8.09 26.62 1 -2 1 -13 36.747 31.6176 1 -2 1 -13-13.8523 34.4207 1 2 -1 13-33.1489 30.8021 1 2 -1 14 0.53 32.17 1 -2 1 -14-11.1699 41.7271 1 2 -1 14-35.3956 39.9594 1 -2 1 -14-43.8664 29.7479 1 2 -1 15 20.8823 55.9168 1 -2 1 -15 20.4782 52.2866 1 -2 1 -15-21.7482 37.147 1 2 -1 15 0.64 38.97 1 2 0 0 527.383 31.3009 1 2 0 0 622.24 35.7472 1 2 0 0 590.043 33.5014 1 2 0 0 619.624 26.6675 1 -2 0 0 532.276 33.259 1 -2 0 0 567.435 27.2212 1 -2 0 0 580.831 37.467 1 -2 0 0 576.254 34.17 1 2 0 1 195.428 14.0513 1 -2 0 -1 189.299 25.00 1 2 0 1 201.761 20.9041 1 -2 0 -1 204.453 23.9566 1 2 0 1 181.622 22.1641 1 2 0 1 164.89 23.5261 1 -2 0 -1 203.711 20.2379 1 2 0 2 385.35 31.6548 1 -2 0 -2 442.654 32.0079 1 -2 0 -2 386.791 23.2018 1 -2 0 -2 290.356 30.9556 1 2 0 2 378.659 31.4081 1 -2 0 -2 372.46 33.9772 1 2 0 2 417.645 27.3287 1 2 0 3 712.87 46.4478 1 -2 0 -3 742.844 38.4416 1 -2 0 -3 739.229 49.0705 1 -2 0 -3 660.127 46.2965 1 2 0 3 822.012 48.1187 1 -2 0 -3 690.332 47.7028 1 2 0 3 761.451 38.2497 1 -2 0 -4 238.081 32.5859 1 -2 0 -4 241.938 30.8114 1 2 0 4 280.35 32.4528 1 -2 0 -4 268.517 27.367 1 -2 0 -4 281.18 34.2416 1 2 0 4 276.979 23.6573 1 2 0 4 279.724 32.8206 1 -2 0 -5 6.21757 13.2862 1 2 0 5 9.23 14.96 1 -2 0 -5-4.60121 12.7557 1 -2 0 -5-18.6866 14.0526 1 2 0 5 18.2475 10.9367 1 -2 0 -5-6.32948 14.7788 1 2 0 5 22.9384 17.4723 1 -2 0 -6 203.143 39.7618 1 -2 0 -6 201.376 34.9994 1 -2 0 -6 229.80 35.3408 1 2 0 6 200.929 38.5907 1 2 0 6 255.07 41.0883 1 -2 0 -6 253.656 43.4758 1 2 0 6 204.598 23.4102 1 2 0 7 3.18951 17.1411 1 -2 0 -7-16.9707 15.9395 1 2 0 7 2.04748 11.8454 1 2 0 7 -12.19 15.39 1 -2 0 -7-5.93866 13.0551 1 -2 0 -7 21.5882 22.3983 1 -2 0 -7 5.01446 21.2689 1 2 0 8 181.762 41.137 1 -2 0 -8 336.539 57.5407 1 2 0 8 283.26 48.5387 1 -2 0 -8 161.517 41.4097 1 -2 0 -8 238.17 43.8501 1 -2 0 -8 215.958 38.3833 1 2 0 8 223.764 25.9178 1 -2 0 -9 38.4168 27.5438 1 -2 0 -9 -40.476 22.2201 1 2 0 9 27.99 23.3002 1 2 0 9 -8.3148 20.1902 1 -2 0 -9 68.8485 27.5383 1 -2 0 -9 0.07999 23.3181 1 2 0 10 126.056 41.9371 1 2 0 10 8.59 23.74 1 -2 0 -10 81.2023 37.3841 1 -2 0 -10 90.1279 32.5991 1 -2 0 -10 45.8862 31.4078 1 -2 0 -10 70.9764 34.8832 1 2 0 11-43.4697 23.661 1 -2 0 -11-3.48971 27.1678 1 2 0 11 6.96 25.33 1 -2 0 -11 -4.6041 27.8148 1 -2 0 -12-19.1871 32.3088 1 2 0 12 23.29 26.4201 1 2 0 12-3.41017 30.4508 1 -2 0 -12-33.9472 22.7984 1 -2 0 -13-50.2948 28.5759 1 -2 0 -13-28.1877 27.1579 1 2 0 13 -17.28 28.58 1 2 0 13-12.2365 39.2972 1 2 0 14-19.2173 43.891 1 -2 0 -14 54.3755 35.5375 1 -2 0 -14 21.0487 47.7225 1 2 0 14 11.87 32.94 1 2 0 15 47.7725 59.1566 1 -2 0 -15 6.02951 32.7873 1 -2 0 -15 33.1695 55.6396 1 2 1 0 109.797 21.2564 1 2 1 0 83.4716 11.1268 1 -2 -1 0 60.1435 10.6811 1 -2 -1 0 106.401 19.1713 1 2 1 0 80.6306 17.8798 1 -2 -1 0 82.6841 18.9773 1 -2 -1 0 91.0462 21.3513 1 2 1 0 75.52 18.1417 1 -2 -1 -1-10.1092 12.199 1 -2 -1 -1 6.1755 9.45844 1 -2 -1 -1 10.2704 14.7419 1 2 1 1 12.5173 13.3699 1 2 1 1 7.84033 9.65813 1 2 1 1 24.44 12.8902 1 -2 -1 -2 11.4602 12.1008 1 2 1 2 13.5333 9.78803 1 2 1 2-1.83547 12.3869 1 2 1 2 6.56 12.98 1 -2 -1 -2-3.53971 12.849 1 -2 -1 -2 30.0925 17.1974 1 -2 -1 -3 1100.74 42.64 1 -2 -1 -3 1080.74 62.0571 1 2 1 3 1054.61 60.0783 1 -2 -1 -3 1086.89 61.825 1 2 1 3 1181.10 61.4399 1 2 1 3 1108.88 47.7418 1 -2 -1 -3 1093.52 58.1407 1 -2 -1 -4 231.897 39.3822 1 -2 -1 -4 174.466 35.2613 1 2 1 4 222.22 30.1286 1 -2 -1 -4 132.932 22.3213 1 -2 -1 -4 192.551 36.5674 1 2 1 4 163.367 33.0629 1 2 1 5 -0.06 11.95 1 2 1 5 30.7421 10.9569 1 -2 -1 -5 6.47947 16.0187 1 -2 -1 -5 1.05128 12.0947 1 2 1 5 16.088 15.3358 1 -2 -1 -5 7.60548 16.4786 1 -2 -1 -5 15.4938 16.3346 1 -2 -1 -6 203.511 38.0391 1 2 1 6 124.17 28.8128 1 -2 -1 -6 213.51 30.0345 1 2 1 6 147.678 18.8826 1 -2 -1 -6 109.831 31.6793 1 -2 -1 -6 137.827 32.9203 1 2 1 6 113.478 30.7841 1 2 1 7 27.25 19.7502 1 -2 -1 -7 50.4537 24.3042 1 2 1 7 54.6926 14.8427 1 -2 -1 -7 55.8697 28.3958 1 -2 -1 -7 77.6245 23.0494 1 2 1 7 80.791 27.6036 1 -2 -1 -7 111.431 32.1193 1 2 1 8 4.88 19.68 1 -2 -1 -8 34.5572 25.1582 1 2 1 8-32.0556 18.2547 1 -2 -1 -8 17.4355 24.3117 1 -2 -1 -8 19.0031 19.4037 1 -2 -1 -8 18.9039 23.4453 1 -2 -1 -9 236.19 50.7505 1 2 1 9 154.37 44.6861 1 -2 -1 -9 212.295 47.1751 1 -2 -1 -9 170.756 42.3099 1 2 1 9 241.85 45.0468 1 2 1 10 22.62 24.4101 1 -2 -1 -10 35.7817 30.3722 1 -2 -1 -10 15.0434 29.6064 1 2 1 10-20.8622 23.781 1 -2 -1 -10-38.4968 22.8984 1 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-3 263.598 39.0055 1 2 2 3 287.06 32.3834 1 -2 -2 -3 272.021 35.3438 1 2 2 4 1275.00 70.8112 1 2 2 4 1247.46 52.0076 1 -2 -2 -4 1248.31 76.3144 1 -2 -2 -4 1239.21 73.6561 1 2 2 4 1313.10 74.7665 1 -2 -2 -4 1275.93 67.1664 1 -2 -2 -4 1228.22 48.0621 1 -2 -2 -5 212.424 41.327 1 -2 -2 -5 193.275 22.7963 1 -2 -2 -5 224.49 37.8601 1 2 2 5 232.64 33.0686 1 -2 -2 -5 235.711 42.4029 1 2 2 5 196.658 20.664 1 2 2 5 211.461 38.8019 1 -2 -2 -6 69.0443 24.7789 1 2 2 6 34.26 19.2803 1 -2 -2 -6 89.5197 28.7469 1 -2 -2 -6 69.6969 28.227 1 2 2 6 72.211 15.3029 1 2 2 6 53.9008 23.7716 1 -2 -2 -6 79.3266 21.0972 1 -2 -2 -7 118.753 36.9914 1 2 2 7 71.79 27.211 1 2 2 7 86.9895 32.3879 1 -2 -2 -7 91.161 24.2713 1 -2 -2 -7 218.672 47.0811 1 -2 -2 -7 96.0255 32.5103 1 -2 -2 -8 19.5028 24.7927 1 2 2 8 28.485 24.2726 1 -2 -2 -8 37.6835 26.2636 1 2 2 8 6.42 19.91 1 -2 -2 -8 26.0879 26.348 1 -2 -2 -9 206.755 48.7217 1 2 2 9 143.388 44.3247 1 -2 -2 -9 141.766 41.6594 1 -2 -2 -9 81.2934 36.7079 1 2 2 9 101.52 32.2917 1 -2 -2 -10 54.9989 35.502 1 -2 -2 -10 123.913 41.0037 1 -2 -2 -10 60.0751 36.8975 1 2 2 10 13.44 23.07 1 2 2 10 5.95777 32.186 1 2 2 11 6.33 23.05 1 -2 -2 -11 6.98622 32.1086 1 2 2 11 16.1883 36.4287 1 -2 -2 -11 26.7389 31.4002 1 -2 -2 -11 22.7081 29.0277 1 -2 -2 -12 22.5801 36.2623 1 -2 -2 -12-1.65986 28.2477 1 2 2 12 56.72 28.2906 1 2 2 12-0.80239 31.0827 1 2 2 13 57.7021 38.0038 1 -2 -2 -13-11.1291 30.8775 1 -2 -2 -13-6.69596 37.9438 1 -2 -2 -14-47.0719 48.8737 1 2 2 14 31.4538 35.4058 1 -2 -2 -14 89.3627 45.7971 1 2 3 0 576.24 41.0105 1 -2 -3 0 627.632 46.0981 1 2 3 0 557.052 45.6626 1 -2 -3 0 614.086 30.5466 1 2 3 0 528.363 31.8944 1 -2 -3 0 618.439 39.2246 1 2 3 0 596.94 46.0408 1 -2 -3 -1 475.183 44.4525 1 2 3 1 457.83 40.0876 1 -2 -3 -1 477.165 29.9532 1 -2 -3 -1 473.811 37.3764 1 2 3 1 485.769 42.4664 1 2 3 1 423.165 21.9692 1 2 3 1 464.967 37.2934 1 -2 -3 -2 1557.22 85.0813 1 2 3 2 1524.71 67.2325 1 2 3 2 1637.76 82.4701 1 -2 -3 -2 1640.80 66.2347 1 -2 -3 -2 1475.61 75.4253 1 2 3 2 1559.17 80.26 1 -2 -3 -3 627.123 56.8886 1 -2 -3 -3 672.869 46.1383 1 2 3 3 707.59 51.9209 1 -2 -3 -3 696.403 53.2602 1 2 3 3 664.611 40.1163 1 2 3 3 687.20 55.471 1 -2 -3 -4 1919.64 88.3694 1 -2 -3 -4 1947.14 104.845 1 2 3 4 2030.98 95.1391 1 2 3 4 1862.04 97.301 1 2 3 4 1990.99 74.5479 1 -2 -3 -4 1954.86 96.3365 1 2 3 5 140.89 30.7734 1 2 3 5 135.443 19.1413 1 -2 -3 -5 193.281 42.7132 1 -2 -3 -5 139.949 36.1697 1 -2 -3 -5 121.748 31.3302 1 -2 -3 -5 131.35 18.6475 1 2 3 5 62.8675 25.5069 1 -2 -3 -6 24.7827 23.2757 1 -2 -3 -6 8.95797 20.4282 1 2 3 6 4.10 17.29 1 -2 -3 -6 50.3659 27.0882 1 2 3 6 28.154 21.9757 1 2 3 7 29.3174 22.8985 1 2 3 7 49.56 23.1206 1 -2 -3 -7 77.3837 31.8783 1 -2 -3 -7 59.0926 25.6034 1 -2 -3 -7 56.3524 31.2708 1 2 3 8 23.09 21.6601 1 -2 -3 -8-6.71718 23.8844 1 2 3 8 39.0966 27.4522 1 -2 -3 -8 10.3092 23.1881 1 -2 -3 -8 13.0416 26.4235 1 -2 -3 -9 43.9364 31.0978 1 2 3 9 14.42 23.58 1 2 3 9 45.1948 29.6388 1 -2 -3 -9 48.1381 32.7678 1 -2 -3 -9 12.331 29.9967 1 -2 -3 -10 76.9337 34.698 1 2 3 10 79.87 33.931 1 -2 -3 -10 19.373 33.9552 1 -2 -3 -10 62.6357 39.4556 1 2 3 10-9.93965 26.2282 1 2 3 11 30.27 24.6602 1 2 3 11 27.7929 31.3637 1 -2 -3 -11-53.3556 28.4482 1 -2 -3 -11-4.01357 30.7774 1 -2 -3 -11 -36.68 29.5239 1 2 3 12 27.5522 33.0186 1 -2 -3 -12-6.29798 34.7037 1 -2 -3 -12-14.8988 30.6075 1 -2 -3 -12 44.1493 42.9384 1 -2 -3 -13 53.8456 42.6268 1 -2 -3 -13 34.4306 48.0529 1 2 3 13-47.8226 28.7863 1 2 3 14-77.5212 31.9764 1 -2 -3 -14-59.4051 36.9374 1 -2 -3 -14-12.8414 51.5259 1 -2 -4 0 28.1851 12.3013 1 2 4 0 29.28 18.0702 1 -2 -4 0 4.46148 16.1891 1 2 4 0 23.038 10.8835 1 -2 -4 0 23.868 14.299 1 2 4 0 47.7711 18.0284 1 2 4 0 10.4612 17.743 1 2 4 1 16.0796 8.38036 1 -2 -4 -1 56.6754 18.6193 1 -2 -4 -1 6.23555 12.4711 1 2 4 1-16.2685 14.5234 1 2 4 1-4.73416 11.6257 1 2 4 1 6.22 16.14 1 -2 -4 -1-6.99664 15.3807 1 2 4 2 -7.79 11.09 1 -2 -4 -2 21.6782 17.0587 1 -2 -4 -2 2.59231 12.2709 1 -2 -4 -2-20.5308 13.4645 1 -2 -4 -2 5.00609 8.07985 1 2 4 2 25.8881 12.5548 1 2 4 2-13.4702 14.8544 1 -2 -4 -3 1536.41 75.1381 1 2 4 3 1544.66 90.1706 1 2 4 3 1648.18 69.2436 1 2 4 3 1688.51 87.8015 1 -2 -4 -3 1618.21 85.2635 1 -2 -4 -3 1564.40 94.868 1 2 4 4 39.86 20.5704 1 2 4 4 19.9194 22.4069 1 -2 -4 -4 34.6139 25.1423 1 2 4 4 25.5685 13.4137 1 -2 -4 -4 43.1565 22.7285 1 -2 -4 -4 72.8048 23.512 1 2 4 5 137.94 33.9529 1 -2 -4 -5 269.35 43.5968 1 -2 -4 -5 137.727 36.9023 1 2 4 5 171.05 41.1365 1 -2 -4 -5 139.989 38.1594 1 2 4 6 -0.38 19.22 1 -2 -4 -6 29.2076 24.5882 1 2 4 6-4.84445 17.8733 1 -2 -4 -6-2.97432 23.6149 1 -2 -4 -6 32.569 23.9115 1 -2 -4 -7 30.352 26.1702 1 -2 -4 -7-15.0988 17.9986 1 2 4 7-28.2543 16.0281 1 -2 -4 -7 13.2918 25.0623 1 2 4 7 -13.51 17.37 1 -2 -4 -8 7.60938 25.5279 1 -2 -4 -8 6.02536 25.3025 1 -2 -4 -8 20.9799 28.1264 1 2 4 8 35.6263 27.7831 1 2 4 8 32.67 22.3802 1 2 4 9 35.1047 31.0328 1 -2 -4 -9-25.9031 25.3827 1 -2 -4 -9 48.846 37.7572 1 -2 -4 -9 5.95862 26.1501 1 2 4 9 -36.05 18.0904 1 -2 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34.43 1 9 1 2 81.5794 42.8979 1 -9 -1 -2 18.9838 37.1691 1 -9 -1 -2 4.77961 36.0571 1 9 1 3 35.6062 47.3514 1 -9 -1 -3-32.1374 38.027 1 -9 -1 -3 31.6695 39.3051 1 9 1 3 0.11 36.34 1 9 1 4-16.9205 53.0783 1 -9 -1 -4 2.93976 47.3261 1 9 1 4 -68.16 28.7808 1 -9 -1 -4 39.0754 36.9297 1 9 2 0 1.5381 29.5636 1 -9 -2 0 11.0491 36.897 1 9 2 0 28.5853 45.556 1 -9 -2 0-1.67684 34.8842 1 -9 -2 0 14.7618 33.1767 1 9 2 0 -6.12 29.64 1 9 2 1 40.7215 48.1338 1 9 2 1 12.01 34.94 1 9 2 1 73.0499 38.5432 1 -9 -2 -1 10.2704 34.4742 1 -9 -2 -1 33.8672 36.5572 1 -9 -2 -1 69.998 39.1373 1 9 2 2 46.59 43.3102 1 -9 -2 -2 23.1464 35.1938 1 9 2 2 -54.984 40.421 1 -9 -2 -2 0.31997 39.4368 1 -9 -2 -2-6.81698 35.2527 1 9 2 3 0.01003 50.1095 1 -9 -2 -3 85.2672 40.9528 1 9 2 3 32.43 30.7502 1 -9 -2 -3 52.1857 47.2464 1 -9 -2 -4 1.32747 30.8511 1 9 2 4 28.54 31.9301 1 9 2 4-32.2863 53.3191 1 9 3 0 29.81 40.1901 1 9 3 0 29.9393 47.562 1 -9 -3 0 56.8029 36.2025 1 9 3 0-14.1326 32.6897 1 -9 -3 0-15.9096 30.6116 1 -9 -3 -1 46.672 34.9946 1 -9 -3 -1 6.67725 28.6553 1 -9 -3 -1-35.1571 37.4071 1 9 3 1 23.3998 47.8327 1 9 3 1 34.42 43.5601 1 -9 -3 -2 75.9638 50.0965 1 9 3 2 17.4521 57.2408 1 9 3 2 15.89 30.35 1 -9 -3 -2-33.8961 36.6112 1 -9 -3 -2-8.99283 30.2123 1 -9 -4 0 17.7066 34.8743 1 9 4 0 16.4892 48.6652 1 -9 -4 0 26.3098 51.2223 1 9 4 0 -37.99 41.1502 1 -9 -4 -1 5.44973 33.3471 1 -9 -4 -1 26.0802 28.2562 1 9 4 1-12.8985 57.7924 1 9 4 1 3.09 30.66 1 10 -9 1-38.5824 25.9183 1 -10 9 -1 20.6284 47.2321 1 -10 9 -1 51.6158 60.0653 1 10 -9 1 18.4124 26.5424 1 10 -9 2 0.62922 26.6571 1 10 -9 2 33.44 49.5301 1 -10 8 -1-15.1335 40.9064 1 -10 8 -1 9.47192 41.7403 1 10 -8 1 44.9147 24.6104 1 10 -8 1 -36.62 32.7502 1 -10 8 -1-32.1174 51.7559 1 10 -8 1 25.928 31.4314 1 -10 8 -2-17.4956 43.5988 1 10 -8 2 -2.94 37.99 1 10 -8 2 -33.239 29.1143 1 -10 8 -2 17.1486 55.5855 1 10 -7 1 41.73 40.0202 1 -10 7 -1 2.28564 41.1814 1 -10 7 -1-9.98918 44.9863 1 10 -7 1-32.5998 24.3103 1 10 -7 2 35.57 42.7401 1 10 -7 2-23.5909 28.1054 1 -10 7 -2 31.45 43.2775 1 -10 7 -2 0.95992 54.3456 1 -10 7 -3-49.5659 50.7061 1 10 -7 3-41.7485 27.5563 1 10 -7 3 0.32 42.46 1 -10 6 -1 30.7975 48.7761 1 10 -6 1 5.8428 27.6859 1 10 -6 1 15.33 33.84 1 -10 6 -1-55.4441 38.5967 1 -10 6 -2-34.7572 48.2862 1 -10 6 -2-12.4662 39.0654 1 10 -6 2 -44.40 32.2803 1 10 -6 2 13.8329 27.626 1 -10 6 -3-36.0371 49.7061 1 10 -6 3 -5.5132 28.1553 1 10 -6 3 39.47 44.8602 1 -10 6 -3 98.2025 48.0394 1 -10 5 -1-11.7076 37.5184 1 10 -5 1 60.91 40.0205 1 -10 5 -1 -6.0995 46.3462 1 10 -5 1 38.6424 32.9396 1 -10 5 -2 20.0118 42.3292 1 -10 5 -2 -24.098 44.7464 1 10 -5 2 24.9293 31.0818 1 10 -5 2 21.64 38.78 1 10 -5 3-6.88152 26.3276 1 10 -5 3 -30.21 39.2901 1 -10 5 -3-0.76994 57.7253 1 -10 5 -3 1.91634 48.168 1 -10 5 -4-8.73928 63.9448 1 10 -5 4-8.95896 30.1828 1 10 -5 4 -33.49 41.3501 1 10 -4 1-9.60815 29.0941 1 -10 4 -1-34.4872 47.1563 1 10 -4 1 6.43 29.64 1 -10 4 -1-18.3949 34.2047 1 10 -4 2 -5.21 31.19 1 10 -4 2-28.9243 26.4975 1 -10 4 -2 25.7979 51.7058 1 -10 4 -2 41.391 44.8047 1 10 -4 3 49.6887 37.3143 1 -10 4 -3 71.1741 47.5498 1 10 -4 3 12.91 40.22 1 -10 4 -3-10.3092 52.9657 1 10 -4 4 5.53318 33.7883 1 10 -4 4 -37.06 42.6602 1 -10 4 -4 44.9663 63.6549 1 -10 4 -4 42.0298 47.5195 1 10 -3 1 -10.33 31.85 1 -10 3 -1-2.96434 38.1871 1 10 -3 1 17.7182 29.0642 1 -10 3 -1 13.1189 47.8461 1 10 -3 2 -6.18 36.18 1 10 -3 2 17.2687 33.2091 1 -10 3 -2 5.60954 54.7755 1 -10 3 -2-78.2506 33.527 1 -10 3 -3-3.27375 36.9994 1 -10 3 -3-49.9959 55.6257 1 10 -3 3 18.3274 33.7185 1 10 -3 3 3.71 41.51 1 10 -3 4-19.8455 38.6424 1 10 -3 4 35.56 43.8701 1 -10 3 -4 11.1487 39.8839 1 10 -2 1 5.93 35.93 1 -10 2 -1 14.5323 40.343 1 -10 2 -1 45.9062 43.6167 1 10 -2 1-28.8145 25.9082 1 -10 2 -2 86.2129 50.9665 1 10 -2 2 78.23 44.5107 1 -10 2 -2-24.0241 35.2029 1 10 -2 2-19.0465 27.4163 1 10 -2 3-28.4349 30.8621 1 -10 2 -3-13.3445 30.1624 1 10 -2 3 20.49 43.96 1 -10 2 -3 5.60954 47.5461 1 10 -1 1 116.227 41.6004 1 -10 1 -1 59.1471 43.1481 1 10 -1 1 50.31 46.6503 1 -10 1 -1-10.8891 44.9963 1 -10 1 -2 25.6979 46.5963 1 10 -1 2 21.084 33.1592 1 10 -1 2 148.96 66.7417 1 -10 1 -2-7.40586 30.4818 1 -10 1 -3 51.3919 40.4431 1 10 -1 3 -17.02 45.31 1 -10 1 -3-30.9475 49.3161 1 -10 0 0 70.3142 49.5764 1 10 0 0 68.955 36.0462 1 -10 0 0-39.9238 29.0848 1 10 0 0 29.93 40.3401 1 -10 0 -1-6.45767 32.0588 1 10 0 1 -36.06 40.9802 1 -10 0 -1 96.7121 59.8759 1 10 0 1-10.4771 33.1891 1 -10 0 -2 39.1168 54.1957 1 10 0 2 -15.06 46.16 1 -10 0 -2 37.6681 33.8157 1 10 0 2-31.9007 34.8072 1 -10 -1 0 7.74937 42.2565 1 10 1 0 77.82 47.9806 1 10 1 0-25.3487 33.349 1 -10 -1 0-5.61927 31.1106 1 -10 -1 -1-64.2047 44.0169 1 10 1 1 38.88 48.2301 1 -10 -1 -1 56.1628 40.1438 1 10 1 1 47.4415 43.0672 1 -10 -2 0-12.1368 35.9614 1 -10 -2 0-68.6705 32.9292 1 10 2 0 34.71 55.7901 1 10 2 0 8.40963 35.3165 1 0 0 0 0.00 0.00 1 ; loop_ _symmetry_equiv_pos_as_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 Cu1 Cu 0.22554(10) 0.39441(8) 0.68704(7) 0.0542(3) Uani 1 1 d . . . . . N1 N 0.4065(6) 0.2980(5) 0.6794(4) 0.0500(14) Uani 1 1 d . . . . . N2 N 0.2134(6) 0.2811(5) 0.7988(4) 0.0447(14) Uani 1 1 d . . . . . N3 N 0.1082(7) 0.2797(5) 0.8583(4) 0.0516(15) Uani 1 1 d . . . . . N4 N -0.2138(8) 0.2989(6) 1.0237(4) 0.0624(17) Uani 1 1 d D . . . . N5 N 0.0407(6) 0.2773(5) 0.5436(4) 0.0543(15) Uani 1 1 d . . . . . N6 N 0.2541(6) 0.5005(5) 0.5731(4) 0.0492(14) Uani 1 1 d . . . . . N7 N 0.3805(6) 0.6110(5) 0.5978(4) 0.0508(14) Uani 1 1 d . . . . . N8 N 0.7842(13) 0.9059(8) 0.8929(7) 0.151(4) Uani 1 1 d . . . . . O1 O 0.0330(5) 0.4299(4) 0.7490(3) 0.0613(13) Uani 1 1 d . . . . . O2 O 0.4068(5) 0.5647(4) 0.7730(3) 0.0612(13) Uani 1 1 d . . . . . C2 C 0.5009(9) 0.3028(7) 0.6144(5) 0.061(2) Uani 1 1 d . . . . . H2 H 0.49692 0.36094 0.56455 0.074 Uiso 1 1 calc R U . . . C3 C 0.6014(9) 0.2289(8) 0.6164(6) 0.070(2) Uani 1 1 d . . . . . H3 H 0.663313 0.235745 0.568998 0.085 Uiso 1 1 calc R U . . . C4 C 0.6091(9) 0.1444(7) 0.6899(6) 0.067(2) Uani 1 1 d . . . . . H4 H 0.677192 0.092512 0.693356 0.08 Uiso 1 1 calc R U . . . C5 C 0.5154(8) 0.1360(7) 0.7592(6) 0.0598(19) Uani 1 1 d . . . . . H5 H 0.520575 0.079489 0.810446 0.072 Uiso 1 1 calc R U . . . C6 C 0.4158(8) 0.2119(6) 0.7510(5) 0.0453(16) Uani 1 1 d . . . . . C7 C 0.3051(8) 0.2085(6) 0.8164(5) 0.0518(18) Uani 1 1 d . . . . . H7 H 0.302274 0.154527 0.869488 0.062 Uiso 1 1 calc R U . . . C8 C 0.0234(8) 0.3611(6) 0.8252(5) 0.0467(17) Uani 1 1 d . . . . . C9 C -0.0926(8) 0.3713(6) 0.8859(5) 0.0426(16) Uani 1 1 d . . . . . C10 C -0.1140(8) 0.2931(6) 0.9645(5) 0.0522(18) Uani 1 1 d . . . . . H10 H -0.056154 0.233456 0.976801 0.063 Uiso 1 1 calc R U . . . C11 C -0.2956(9) 0.3835(8) 1.0044(6) 0.064(2) Uani 1 1 d . . . . . H11 H -0.363747 0.389645 1.04569 0.077 Uiso 1 1 calc R U . . . C12 C -0.2856(9) 0.4626(7) 0.9268(6) 0.064(2) Uani 1 1 d . . . . . H12 H -0.347038 0.520043 0.914989 0.077 Uiso 1 1 calc R U . . . C13 C -0.1836(9) 0.4558(7) 0.8669(5) 0.0562(19) Uani 1 1 d . . . . . H13 H -0.175751 0.508436 0.813347 0.067 Uiso 1 1 calc R U . . . C14 C -0.0649(9) 0.1600(7) 0.5298(6) 0.066(2) Uani 1 1 d . . . . . H14 H -0.064093 0.117505 0.590276 0.079 Uiso 1 1 calc R U . . . C15 C -0.1726(10) 0.1011(7) 0.4312(7) 0.080(2) Uani 1 1 d . . . . . H15 H -0.242225 0.019662 0.42502 0.096 Uiso 1 1 calc R U . . . C16 C -0.1775(9) 0.1627(7) 0.3412(6) 0.078(2) Uani 1 1 d . . . . . H16 H -0.251872 0.124486 0.273497 0.093 Uiso 1 1 calc R U . . . C17 C -0.0688(9) 0.2837(7) 0.3530(5) 0.063(2) Uani 1 1 d . . . . . H17 H -0.067992 0.327127 0.293139 0.075 Uiso 1 1 calc R U . . . C18 C 0.0370(8) 0.3376(6) 0.4548(5) 0.0500(17) Uani 1 1 d . . . . . C19 C 0.1594(8) 0.4598(6) 0.4744(6) 0.0549(18) Uani 1 1 d . . . . . H19 H 0.169578 0.507394 0.417989 0.066 Uiso 1 1 calc R U . . . C20 C 0.4521(8) 0.6325(6) 0.7059(5) 0.0444(16) Uani 1 1 d . . . . . C21 C 0.5988(8) 0.7459(6) 0.7452(5) 0.0516(18) Uani 1 1 d . . . . . C22 C 0.6912(11) 0.8029(8) 0.6843(7) 0.102(3) Uani 1 1 d . . . . . H22 H 0.660617 0.769192 0.612261 0.123 Uiso 1 1 calc R U . . . C23 C 0.8233(13) 0.9041(8) 0.7212(10) 0.110(4) Uani 1 1 d . . . . . H23 H 0.88062 0.941101 0.675138 0.132 Uiso 1 1 calc R U . . . C24 C 0.8720(11) 0.9513(9) 0.8233(11) 0.108(4) Uani 1 1 d . . . . . H24 H 0.969591 1.018002 0.849891 0.13 Uiso 1 1 calc R U . . . C25 C 0.6521(11) 0.7981(8) 0.8502(7) 0.112(4) Uani 1 1 d . . . . . H25 H 0.596222 0.758848 0.896112 0.134 Uiso 1 1 calc R U . . . O1W O -0.3292(8) 0.0497(5) 1.0690(5) 0.112(2) Uani 1 1 d D . . . . H1W H -0.281(9) 0.1392(15) 1.079(4) 0.168 Uiso 1 1 d D U . . . H2W H -0.434(7) -0.003(6) 1.022(8) 0.168 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 Cu1 0.0524(6) 0.0552(6) 0.0486(5) 0.0059(4) 0.0223(4) -0.0014(4) N1 0.047(3) 0.063(4) 0.040(3) 0.016(3) 0.017(3) 0.010(3) N2 0.039(3) 0.045(3) 0.043(3) 0.004(3) 0.020(3) -0.006(3) N3 0.058(4) 0.052(4) 0.048(4) 0.010(3) 0.030(3) 0.008(3) N4 0.072(4) 0.065(4) 0.058(4) 0.015(3) 0.035(4) 0.016(4) N5 0.051(4) 0.066(4) 0.048(4) 0.016(3) 0.021(3) 0.013(3) N6 0.044(3) 0.057(4) 0.044(4) 0.010(3) 0.016(3) 0.009(3) N7 0.053(4) 0.045(3) 0.041(4) 0.004(3) 0.012(3) -0.004(3) N8 0.166(9) 0.086(6) 0.108(7) 0.012(5) -0.023(7) -0.037(6) O1 0.075(3) 0.055(3) 0.050(3) 0.017(3) 0.027(3) 0.005(3) O2 0.072(3) 0.062(3) 0.046(3) 0.022(2) 0.027(3) 0.003(3) C2 0.065(5) 0.075(5) 0.047(5) 0.018(4) 0.023(4) 0.020(4) C3 0.067(5) 0.095(6) 0.063(5) 0.016(5) 0.029(4) 0.035(5) C4 0.065(5) 0.064(5) 0.079(6) 0.014(5) 0.025(5) 0.029(4) C5 0.056(5) 0.068(5) 0.060(5) 0.014(4) 0.020(4) 0.024(4) C6 0.050(4) 0.044(4) 0.039(4) 0.007(3) 0.012(3) 0.010(4) C7 0.053(5) 0.045(4) 0.059(5) 0.010(4) 0.023(4) 0.011(4) C8 0.045(4) 0.043(4) 0.041(4) 0.002(4) 0.011(3) -0.002(3) C9 0.044(4) 0.041(4) 0.035(4) 0.006(3) 0.014(3) 0.000(3) C10 0.062(5) 0.045(4) 0.051(4) 0.005(4) 0.027(4) 0.009(4) C11 0.052(5) 0.074(6) 0.059(5) -0.009(5) 0.028(4) -0.001(4) C12 0.054(5) 0.072(5) 0.060(5) 0.000(5) 0.009(4) 0.021(4) C13 0.059(5) 0.063(5) 0.044(4) 0.012(4) 0.015(4) 0.015(4) C14 0.054(5) 0.075(6) 0.065(6) 0.011(5) 0.020(4) 0.013(4) C15 0.079(6) 0.066(6) 0.076(6) 0.003(5) 0.019(5) -0.001(5) C16 0.077(6) 0.075(6) 0.055(5) -0.011(5) 0.007(4) -0.001(5) C17 0.071(5) 0.062(5) 0.037(4) 0.001(4) 0.005(4) 0.006(4) C18 0.046(4) 0.059(5) 0.039(4) 0.000(4) 0.010(3) 0.010(4) C19 0.055(5) 0.059(5) 0.050(5) 0.010(4) 0.020(4) 0.012(4) C20 0.049(4) 0.038(4) 0.037(4) -0.004(3) 0.008(3) 0.005(3) C21 0.057(5) 0.045(4) 0.044(4) 0.009(4) 0.009(4) 0.008(4) C22 0.115(7) 0.080(6) 0.094(7) -0.021(5) 0.064(6) -0.030(6) C23 0.101(8) 0.067(7) 0.153(10) -0.015(7) 0.081(8) -0.031(6) C24 0.053(6) 0.075(7) 0.158(11) 0.035(8) 0.002(7) -0.009(5) C25 0.137(8) 0.082(6) 0.054(6) 0.011(5) 0.015(6) -0.052(6) O1W 0.129(6) 0.079(4) 0.105(5) 0.045(4) 0.031(4) -0.001(4) 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 0 '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 0.006 '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 N6 Cu1 N2 174.4(2) . . ? N6 Cu1 O2 76.1(2) . . ? N2 Cu1 O2 104.24(18) . . ? N6 Cu1 N1 96.6(2) . . ? N2 Cu1 N1 77.8(2) . . ? O2 Cu1 N1 95.17(18) . . ? N6 Cu1 N5 78.3(2) . . ? N2 Cu1 N5 101.7(2) . . ? O2 Cu1 N5 154.05(19) . . ? N1 Cu1 N5 91.53(19) . . ? N6 Cu1 O1 109.95(19) . . ? N2 Cu1 O1 75.7(2) . . ? O2 Cu1 O1 92.61(16) . . ? N1 Cu1 O1 153.44(18) . . ? N5 Cu1 O1 92.48(18) . . ? C2 N1 C6 115.9(6) . . ? C2 N1 Cu1 132.3(5) . . ? C6 N1 Cu1 111.7(4) . . ? C7 N2 N3 119.5(6) . . ? C7 N2 Cu1 119.4(4) . . ? N3 N2 Cu1 121.1(4) . . ? C8 N3 N2 109.1(5) . . ? C11 N4 C10 117.2(6) . . ? C14 N5 C18 117.6(6) . . ? C14 N5 Cu1 131.7(5) . . ? C18 N5 Cu1 110.7(4) . . ? C19 N6 N7 121.3(5) . . ? C19 N6 Cu1 118.7(5) . . ? N7 N6 Cu1 119.7(4) . . ? C20 N7 N6 108.4(5) . . ? C24 N8 C25 114.6(9) . . ? C8 O1 Cu1 107.1(4) . . ? C20 O2 Cu1 108.7(4) . . ? N1 C2 C3 124.6(7) . . ? C2 C3 C4 118.1(7) . . ? C3 C4 C5 119.7(7) . . ? C6 C5 C4 118.6(7) . . ? C5 C6 N1 123.1(6) . . ? C5 C6 C7 124.0(6) . . ? N1 C6 C7 112.9(6) . . ? N2 C7 C6 118.2(6) . . ? O1 C8 N3 126.9(6) . . ? O1 C8 C9 118.6(6) . . ? N3 C8 C9 114.5(6) . . ? C13 C9 C10 117.1(6) . . ? C13 C9 C8 122.6(6) . . ? C10 C9 C8 120.3(6) . . ? N4 C10 C9 123.5(7) . . ? N4 C11 C12 123.5(7) . . ? C13 C12 C11 118.7(7) . . ? C12 C13 C9 119.9(7) . . ? N5 C14 C15 123.0(7) . . ? C14 C15 C16 119.5(7) . . ? C15 C16 C17 118.8(7) . . ? C18 C17 C16 118.7(7) . . ? N5 C18 C17 122.4(6) . . ? N5 C18 C19 114.7(6) . . ? C17 C18 C19 122.7(7) . . ? N6 C19 C18 117.5(6) . . ? O2 C20 N7 125.8(6) . . ? O2 C20 C21 119.4(6) . . ? N7 C20 C21 114.8(6) . . ? C22 C21 C25 115.1(7) . . ? C22 C21 C20 124.7(7) . . ? C25 C21 C20 120.1(6) . . ? C23 C22 C21 123.9(9) . . ? C24 C23 C22 119.3(10) . . ? C23 C24 N8 122.6(9) . . ? C21 C25 N8 124.1(8) . . ? 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 Cu1 N6 1.955(5) . ? Cu1 N2 1.961(5) . ? Cu1 O2 2.130(4) . ? Cu1 N1 2.166(5) . ? Cu1 N5 2.168(5) . ? Cu1 O1 2.196(4) . ? N1 C2 1.343(8) . ? N1 C6 1.358(7) . ? N2 C7 1.267(7) . ? N2 N3 1.368(6) . ? N3 C8 1.325(7) . ? N4 C11 1.317(8) . ? N4 C10 1.341(8) . ? N5 C14 1.349(8) . ? N5 C18 1.350(7) . ? N6 C19 1.291(7) . ? N6 N7 1.366(6) . ? N7 C20 1.342(7) . ? N8 C24 1.380(12) . ? N8 C25 1.381(10) . ? O1 C8 1.279(7) . ? O2 C20 1.255(7) . ? C2 C3 1.354(9) . ? C3 C4 1.361(9) . ? C4 C5 1.381(9) . ? C5 C6 1.355(8) . ? C6 C7 1.466(8) . ? C8 C9 1.489(8) . ? C9 C13 1.373(8) . ? C9 C10 1.385(8) . ? C11 C12 1.367(9) . ? C12 C13 1.366(9) . ? C14 C15 1.361(9) . ? C15 C16 1.371(9) . ? C16 C17 1.395(9) . ? C17 C18 1.375(8) . ? C18 C19 1.445(8) . ? C20 C21 1.481(8) . ? C21 C22 1.351(9) . ? C21 C25 1.358(9) . ? C22 C23 1.329(10) . ? C23 C24 1.312(12) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C2 H2 N7 0.93 2.64 3.314(8) 130.3 2_666 yes C7 H7 O1W 0.93 2.48 3.304(9) 147.9 2_557 yes C11 H11 O2 0.93 2.56 3.404(8) 151.6 2_567 yes C12 H12 O2 0.93 2.56 3.337(8) 141 1_455 yes C19 H19 O1 0.93 2.61 3.348(8) 136.6 2_566 yes O1W H1W N4 0.957(10) 1.95(3) 2.825(8) 152(5) . yes O1W H2W O1W 0.954(10) 1.97(4) 2.877(12) 158(7) 2_457 yes