#------------------------------------------------------------------------------ #$Date: 2023-03-29 01:59:08 +0300 (Wed, 29 Mar 2023) $ #$Revision: 282097 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/26/7712682.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_7712682 loop_ _publ_author_name 'Mikata, Yuji' 'Tanaka, Marin' 'Yasuda, Saori' 'Tsuruta, Aya' 'Hagiwara, Taeka' 'Konno, Hideo' 'Matsuo, Takashi' _publ_section_title ; Effect of methoxy substituents on fluorescent Zn2+/Cd2+ selectivity of bisquinoline derivatives with a N,N’-dimethylalkanediamine skeleton ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D3DT00597F _journal_year 2023 _chemical_formula_moiety 'C48 H52 Cd2 Cl4 N8 O8' _chemical_formula_sum 'C48 H52 Cd2 Cl4 N8 O8' _chemical_formula_weight 1235.62 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_update_record ; 2023-02-17 deposited with the CCDC. 2023-03-28 downloaded from the CCDC. ; _cell_angle_alpha 90.0000 _cell_angle_beta 107.426(3) _cell_angle_gamma 90.0000 _cell_formula_units_Z 12 _cell_length_a 45.845(14) _cell_length_b 13.759(4) _cell_length_c 26.417(8) _cell_measurement_reflns_used 24759 _cell_measurement_temperature 153 _cell_measurement_theta_max 30.70 _cell_measurement_theta_min 2.00 _cell_volume 15899(8) _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r16' _computing_data_collection 'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r16' _computing_molecular_graphics 'CrystalStructure 4.3' _computing_publication_material 'CrystalStructure 4.3 (Rigaku, 2019)' _computing_structure_refinement 'SHELXL Version 2016/6 (Sheldrick, 2008)' _computing_structure_solution 'Il Milione (Burla, et al., 2007)' _diffrn_ambient_temperature 153 _diffrn_detector_area_resol_mean 7.111 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.936 _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_reflns_av_R_equivalents 0.0311 _diffrn_reflns_av_unetI/netI 0.0233 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.936 _diffrn_reflns_limit_h_max 63 _diffrn_reflns_limit_h_min -64 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 91605 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.936 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.758 _diffrn_reflns_theta_min 2.035 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.063 _exptl_absorpt_correction_T_max 0.808 _exptl_absorpt_correction_T_min 0.704 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.549 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 7488.00 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _refine_diff_density_max 2.39 _refine_diff_density_min -1.15 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment constr _refine_ls_number_parameters 998 _refine_ls_number_reflns 23213 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0543 _refine_ls_shift/su_max 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0823P)^2^+54.7070P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1465 _refine_ls_wR_factor_ref 0.1588 _reflns_Friedel_coverage 0.000 _reflns_number_gt 19225 _reflns_number_total 23213 _reflns_threshold_expression F^2^>2.0\s(F^2^) _cod_data_source_file d3dt00597f2.cif _cod_data_source_block BQDMEN-Cd(ClO4)2-220614S _cod_database_code 7712682 _shelx_res_file ; TITL BQDMEN-Cd(ClO4)2-220614S shelxl.res created by SHELXL-2016/6 at 15:44:24 on 16-Dec-2022 CELL 0.71075 45.84500 13.75900 26.41700 90.00000 107.42600 90.00000 ZERR 12 0.01400 0.00400 0.00800 0.00000 0.00300 0.00000 LATT 7 SYMM -X, +Y, .50-Z SFAC C H CD CL N O UNIT 576 624 24 48 96 96 L.S. 5 FMAP 2 PLAN 25 WPDB -2 HTAB BOND $H CONF LIST 4 TEMP -120.0 ACTA SIZE 0.200 0.200 0.200 ABIN WGHT 0.082300 54.707001 FVAR 0.08850 CD1 3 0.329134 0.885747 0.414279 11.00000 0.02729 0.02943 = 0.03597 0.00362 0.00712 0.00138 CD2 3 0.335852 0.625462 0.419219 11.00000 0.02819 0.02761 = 0.03631 -0.00242 0.00576 -0.00119 CD3 3 0.500000 0.366704 0.250000 10.50000 0.03374 0.02565 = 0.04232 0.00000 0.00869 0.00000 CD4 3 0.500000 0.098405 0.250000 10.50000 0.02602 0.02638 = 0.04126 0.00000 0.00324 0.00000 CL1 4 0.290591 0.743440 0.402275 11.00000 0.02552 0.03405 = 0.03465 -0.00159 0.00716 -0.00095 CL2 4 0.374416 0.767522 0.440857 11.00000 0.02414 0.02960 = 0.03212 0.00147 0.00511 -0.00067 CL3 4 0.458992 0.231779 0.223626 11.00000 0.02392 0.03162 = 0.03619 -0.00329 0.00303 0.00149 CL4 4 0.320067 1.268511 0.272797 11.00000 0.15138 0.06732 = 0.05531 -0.01911 0.05531 -0.04835 CL5 4 0.463474 0.696862 0.375820 11.00000 0.08494 0.08960 = 0.05623 -0.01193 0.02121 0.01651 CL6 4 0.376352 0.693049 0.086109 10.50000 0.11196 0.10131 = 0.07678 -0.03857 0.02927 -0.01049 CL7 4 0.286624 1.205185 0.534406 10.50000 0.13724 0.07140 = 0.07963 -0.02705 0.03733 -0.01182 O1 6 0.311905 1.277795 0.320978 11.00000 0.23406 0.07648 = 0.08363 -0.03433 0.09585 -0.06306 O2 6 0.314473 1.175317 0.257031 11.00000 0.31805 0.11171 = 0.12369 -0.05401 0.13339 -0.07363 O3 6 0.351044 1.285373 0.280591 11.00000 0.10890 0.35281 = 0.09298 0.02398 0.02654 -0.02540 O4 6 0.302524 1.329407 0.234707 11.00000 0.24137 0.26580 = 0.15483 0.11054 0.11772 0.12728 O5 6 0.469489 0.612185 0.388463 11.00000 0.53982 0.33320 = 0.51621 0.36275 0.36684 0.33684 O6 6 0.436611 0.728052 0.388045 11.00000 0.12777 0.17204 = 0.12411 -0.04494 0.07103 -0.00507 O7 6 0.460714 0.710661 0.322944 11.00000 0.18709 0.14270 = 0.11736 0.02977 0.09401 0.05723 O8 6 0.481229 0.771952 0.397289 11.00000 0.30172 0.68040 = 0.34003 -0.39702 0.16832 -0.24886 O9 6 0.390462 0.753140 0.113941 10.50000 0.71418 0.34676 = 0.33344 -0.30189 0.40703 -0.37950 O10 6 0.390597 0.701468 0.077394 10.50000 0.08916 0.01459 = 0.08685 0.00385 -0.00863 0.01012 O11 6 0.374012 0.614719 0.086934 10.50000 0.32743 0.06947 = 0.11554 0.00321 0.03573 -0.10115 O12 6 0.380042 0.722089 0.030898 10.50000 0.17895 0.08378 = 0.09261 -0.01888 -0.02132 -0.03185 O13 6 0.294172 1.148665 0.551987 10.50000 0.55524 0.05326 = 0.06913 0.04686 -0.00424 0.00380 O14 6 0.279673 1.220048 0.480581 10.50000 0.16668 0.10059 = 0.15493 -0.04973 0.07079 0.03403 O15 6 0.291223 1.285783 0.549457 10.50000 0.38376 0.09590 = 0.11799 0.01774 -0.01549 -0.07150 O16 6 0.285762 1.102158 0.564844 10.50000 0.15759 0.16050 = 0.11021 -0.02732 -0.03860 0.07199 N1 5 0.357697 1.029564 0.434706 11.00000 0.04267 0.03055 = 0.05065 -0.00241 0.01889 -0.00458 N2 5 0.290657 1.001696 0.384286 11.00000 0.03457 0.03913 = 0.05684 0.01435 0.01185 0.00525 N3 5 0.337279 0.925023 0.509297 11.00000 0.03291 0.03607 = 0.03541 -0.00557 0.00929 0.00015 N4 5 0.319936 0.905705 0.318074 11.00000 0.04107 0.03984 = 0.03479 0.00782 0.00533 -0.00087 N5 5 0.307000 0.484657 0.416173 11.00000 0.03738 0.03108 = 0.04209 -0.00302 -0.00155 -0.00576 N6 5 0.372657 0.507371 0.421754 11.00000 0.03559 0.03456 = 0.04899 -0.00805 0.00733 0.00483 N7 5 0.331995 0.589489 0.510792 11.00000 0.02965 0.03168 = 0.03233 0.00507 0.00664 -0.00320 N8 5 0.339248 0.602122 0.327468 11.00000 0.04249 0.03671 = 0.03837 -0.00858 0.01302 -0.00381 N9 5 0.467607 0.497164 0.215420 11.00000 0.03723 0.03040 = 0.05765 0.00047 0.01137 0.00473 N10 5 0.499783 0.395023 0.343466 11.00000 0.03959 0.03222 = 0.04390 -0.00526 0.01100 -0.00070 N11 5 0.533555 -0.033539 0.258847 11.00000 0.06715 0.04618 = 0.04556 -0.00284 -0.00078 0.02674 N12 5 0.491037 0.068316 0.336959 11.00000 0.03638 0.03751 = 0.03935 0.00391 0.00896 -0.00812 C1 1 0.334522 1.106520 0.431769 11.00000 0.04472 0.03557 = 0.05531 -0.00174 0.01610 -0.00354 AFIX 23 H1A 2 0.343919 1.170911 0.430523 11.00000 -1.20000 H1B 2 0.327978 1.104080 0.464222 11.00000 -1.20000 AFIX 0 C2 1 0.306703 1.095244 0.383483 11.00000 0.05182 0.03227 = 0.05907 0.01065 0.01990 0.00922 AFIX 23 H2A 2 0.292407 1.149692 0.382373 11.00000 -1.20000 H2B 2 0.313174 1.098492 0.350975 11.00000 -1.20000 AFIX 0 C3 1 0.378094 1.018248 0.489030 11.00000 0.03584 0.04395 = 0.05745 -0.01079 0.01450 -0.01026 AFIX 23 H3A 2 0.386565 1.082718 0.502385 11.00000 -1.20000 H3B 2 0.395417 0.975990 0.488171 11.00000 -1.20000 AFIX 0 C4 1 0.362845 0.975256 0.527593 11.00000 0.03551 0.03575 = 0.04529 -0.00675 0.00866 0.00025 C5 1 0.376942 0.990234 0.582351 11.00000 0.04209 0.04607 = 0.05350 -0.01178 0.00223 -0.00189 AFIX 43 H5 2 0.395552 1.025595 0.594165 11.00000 -1.20000 AFIX 0 C6 1 0.363836 0.954001 0.617976 11.00000 0.04771 0.05248 = 0.03777 -0.01075 0.00277 0.00415 AFIX 43 H6 2 0.373594 0.962231 0.654887 11.00000 -1.20000 AFIX 0 C7 1 0.319884 0.869415 0.634971 11.00000 0.05726 0.05130 = 0.03381 0.00195 0.01154 0.01048 AFIX 43 H7 2 0.328605 0.877555 0.672165 11.00000 -1.20000 AFIX 0 C8 1 0.292232 0.824400 0.615854 11.00000 0.05633 0.05131 = 0.04009 0.00567 0.02256 0.00862 AFIX 43 H8 2 0.281602 0.802750 0.639591 11.00000 -1.20000 AFIX 0 C9 1 0.279526 0.810157 0.560964 11.00000 0.04733 0.04994 = 0.04162 0.00011 0.01886 0.00109 AFIX 43 H9 2 0.260304 0.778640 0.547692 11.00000 -1.20000 AFIX 0 C10 1 0.294816 0.841714 0.526117 11.00000 0.03889 0.04438 = 0.03392 -0.00468 0.01250 -0.00379 AFIX 43 H10 2 0.286234 0.830332 0.489158 11.00000 -1.20000 AFIX 0 C11 1 0.322864 0.890343 0.544877 11.00000 0.03815 0.03482 = 0.03277 -0.00303 0.00785 0.00585 C12 1 0.335669 0.903963 0.600363 11.00000 0.04271 0.04417 = 0.03260 -0.00415 0.00654 0.00997 C13 1 0.375790 1.051925 0.398260 11.00000 0.04924 0.05033 = 0.07152 -0.00431 0.03227 -0.01571 AFIX 137 H13A 2 0.389630 0.997697 0.398151 11.00000 -1.20000 H13B 2 0.387754 1.111151 0.410156 11.00000 -1.20000 H13C 2 0.361972 1.061743 0.362328 11.00000 -1.20000 AFIX 0 C14 1 0.273054 0.972171 0.329983 11.00000 0.03786 0.05164 = 0.05924 0.01598 0.00213 0.01036 AFIX 23 H14A 2 0.259223 1.025895 0.312946 11.00000 -1.20000 H14B 2 0.260237 0.915263 0.332012 11.00000 -1.20000 AFIX 0 C15 1 0.293113 0.946583 0.295977 11.00000 0.04333 0.03897 = 0.04352 0.00839 -0.00005 -0.00253 C16 1 0.281486 0.965201 0.241060 11.00000 0.05554 0.05400 = 0.04496 0.01200 -0.00682 -0.00276 AFIX 43 H16 2 0.262092 0.995268 0.226881 11.00000 -1.20000 AFIX 0 C17 1 0.298262 0.939761 0.208778 11.00000 0.06614 0.05910 = 0.03938 0.01262 -0.00427 -0.01394 AFIX 43 H17 2 0.290517 0.951215 0.171689 11.00000 -1.20000 AFIX 0 C18 1 0.345805 0.867293 0.199352 11.00000 0.07707 0.06229 = 0.03811 -0.00258 0.01842 -0.03059 AFIX 43 H18 2 0.338855 0.877071 0.162052 11.00000 -1.20000 AFIX 0 C19 1 0.373508 0.825565 0.221563 11.00000 0.07419 0.06317 = 0.05062 -0.01407 0.03399 -0.03089 AFIX 43 H19 2 0.385748 0.806883 0.199855 11.00000 -1.20000 AFIX 0 C20 1 0.384254 0.809747 0.277267 11.00000 0.05248 0.05219 = 0.05398 -0.00655 0.02535 -0.01901 AFIX 43 H20 2 0.403622 0.780280 0.292744 11.00000 -1.20000 AFIX 0 C21 1 0.366574 0.837159 0.308770 11.00000 0.04457 0.04450 = 0.03890 0.00160 0.01463 -0.01123 AFIX 43 H21 2 0.373955 0.827159 0.346024 11.00000 -1.20000 AFIX 0 C22 1 0.337535 0.880058 0.286226 11.00000 0.04690 0.03828 = 0.03374 0.00379 0.00965 -0.01306 C23 1 0.327206 0.896303 0.230130 11.00000 0.06275 0.04498 = 0.03446 0.00490 0.00763 -0.01943 C24 1 0.269848 1.008070 0.417281 11.00000 0.04375 0.05469 = 0.07588 0.02172 0.02751 0.01422 AFIX 137 H24A 2 0.260262 0.944656 0.418077 11.00000 -1.20000 H24B 2 0.253995 1.056674 0.402239 11.00000 -1.20000 H24C 2 0.281463 1.027113 0.453450 11.00000 -1.20000 AFIX 0 C25 1 0.329786 0.406160 0.434135 11.00000 0.05422 0.03072 = 0.04467 -0.00146 0.00710 -0.00105 AFIX 23 H25A 2 0.319524 0.342370 0.425351 11.00000 -1.20000 H25B 2 0.338793 0.409756 0.473146 11.00000 -1.20000 AFIX 0 C26 1 0.355213 0.414308 0.407854 11.00000 0.05137 0.03064 = 0.05003 -0.00718 0.00652 0.00286 AFIX 23 H26A 2 0.369458 0.358917 0.419237 11.00000 -1.20000 H26B 2 0.346150 0.410397 0.368864 11.00000 -1.20000 AFIX 0 C27 1 0.289205 0.496910 0.453861 11.00000 0.03401 0.04080 = 0.05401 0.00140 0.00571 -0.01196 AFIX 23 H27A 2 0.280840 0.432899 0.459570 11.00000 -1.20000 H27B 2 0.271681 0.540373 0.437678 11.00000 -1.20000 AFIX 0 C28 1 0.307107 0.538185 0.507168 11.00000 0.03025 0.03244 = 0.04625 0.00179 0.00882 -0.00365 C29 1 0.295631 0.520515 0.549853 11.00000 0.03919 0.04525 = 0.06151 -0.00045 0.02168 -0.00859 AFIX 43 H29 2 0.277581 0.483063 0.544896 11.00000 -1.20000 AFIX 0 C30 1 0.310557 0.557439 0.598390 11.00000 0.04379 0.05130 = 0.05385 0.00340 0.02695 -0.00143 AFIX 43 H30 2 0.302641 0.547885 0.627393 11.00000 -1.20000 AFIX 0 C31 1 0.354998 0.647619 0.655268 11.00000 0.04565 0.04697 = 0.03825 0.00384 0.01766 0.00815 AFIX 43 H31 2 0.348027 0.638668 0.685384 11.00000 -1.20000 AFIX 0 C32 1 0.381441 0.696584 0.660164 11.00000 0.04353 0.04848 = 0.03353 -0.00106 0.00686 0.00631 AFIX 43 H32 2 0.393069 0.720764 0.693848 11.00000 -1.20000 AFIX 0 C33 1 0.391689 0.711663 0.615679 11.00000 0.03574 0.04834 = 0.03489 -0.00015 0.00404 -0.00346 AFIX 43 H33 2 0.410123 0.746543 0.619642 11.00000 -1.20000 AFIX 0 C34 1 0.375478 0.676770 0.566500 11.00000 0.03346 0.04217 = 0.03158 0.00271 0.00637 -0.00606 AFIX 43 H34 2 0.382749 0.687259 0.536835 11.00000 -1.20000 AFIX 0 C35 1 0.348088 0.625488 0.560334 11.00000 0.02960 0.02969 = 0.03476 0.00411 0.00800 0.00172 C36 1 0.337821 0.609931 0.605418 11.00000 0.03791 0.03897 = 0.03791 0.00439 0.01517 0.00275 C37 1 0.285660 0.465010 0.363080 11.00000 0.04470 0.05137 = 0.04768 -0.00691 -0.00630 -0.01407 AFIX 137 H37A 2 0.274269 0.405177 0.364182 11.00000 -1.20000 H37B 2 0.297201 0.457419 0.337528 11.00000 -1.20000 H37C 2 0.271331 0.519381 0.352255 11.00000 -1.20000 AFIX 0 C38 1 0.387601 0.533579 0.381299 11.00000 0.03777 0.04798 = 0.06026 -0.00807 0.01775 0.00563 AFIX 23 H38A 2 0.399784 0.477412 0.375726 11.00000 -1.20000 H38B 2 0.401908 0.588045 0.394946 11.00000 -1.20000 AFIX 0 C39 1 0.365523 0.562843 0.328441 11.00000 0.04374 0.03970 = 0.05256 -0.01081 0.01947 -0.00575 C40 1 0.374656 0.548363 0.282265 11.00000 0.05943 0.05415 = 0.06424 -0.00941 0.03143 -0.00258 AFIX 43 H40 2 0.393615 0.517694 0.284864 11.00000 -1.20000 AFIX 0 C41 1 0.356428 0.578127 0.234620 11.00000 0.07402 0.05581 = 0.05334 -0.01212 0.03399 -0.01405 AFIX 43 H41 2 0.362738 0.570456 0.203722 11.00000 -1.20000 AFIX 0 C42 1 0.307195 0.654765 0.182903 11.00000 0.08572 0.05259 = 0.03559 -0.00881 0.01659 -0.02982 AFIX 43 H42 2 0.312409 0.648888 0.150837 11.00000 -1.20000 AFIX 0 C43 1 0.280335 0.695154 0.181556 11.00000 0.07210 0.04932 = 0.03538 -0.00063 0.00119 -0.02561 AFIX 43 H43 2 0.267029 0.718256 0.148891 11.00000 -1.20000 AFIX 0 C44 1 0.271780 0.703471 0.228189 11.00000 0.05224 0.04107 = 0.04375 -0.00256 0.00020 -0.01073 AFIX 43 H44 2 0.252590 0.731324 0.226771 11.00000 -1.20000 AFIX 0 C45 1 0.291078 0.671430 0.276067 11.00000 0.04928 0.04082 = 0.03704 -0.00617 0.00798 -0.00981 AFIX 43 H45 2 0.284996 0.676666 0.307322 11.00000 -1.20000 AFIX 0 C46 1 0.319674 0.631108 0.278784 11.00000 0.04990 0.03626 = 0.03518 -0.00894 0.00896 -0.01228 C47 1 0.328179 0.620343 0.231168 11.00000 0.06692 0.04089 = 0.04115 -0.01159 0.02012 -0.01883 C48 1 0.395711 0.501929 0.474451 11.00000 0.04262 0.05067 = 0.05311 -0.00871 0.00084 0.01205 AFIX 137 H48A 2 0.411171 0.453220 0.473692 11.00000 -1.20000 H48B 2 0.385732 0.483478 0.501059 11.00000 -1.20000 H48C 2 0.405534 0.565476 0.483584 11.00000 -1.20000 AFIX 0 C49 1 0.488371 0.582604 0.222923 11.00000 0.04582 0.02471 = 0.06381 0.00350 0.00983 0.00140 AFIX 23 H49A 2 0.476125 0.643019 0.218335 11.00000 -1.20000 H49B 2 0.499079 0.581708 0.195475 11.00000 -1.20000 AFIX 0 C50 1 0.453229 0.478243 0.158487 11.00000 0.03945 0.04174 = 0.05707 0.00698 0.00585 0.00519 AFIX 23 H50A 2 0.443861 0.539270 0.141227 11.00000 -1.20000 H50B 2 0.436592 0.430305 0.154551 11.00000 -1.20000 AFIX 0 C51 1 0.525015 0.440354 0.370329 11.00000 0.04194 0.03302 = 0.04809 -0.00391 0.00516 0.00227 C52 1 0.533576 0.452737 0.425701 11.00000 0.05281 0.05207 = 0.04822 -0.00371 -0.00290 -0.00155 AFIX 43 H52 2 0.551900 0.486410 0.443293 11.00000 -1.20000 AFIX 0 C53 1 0.515711 0.416667 0.454144 11.00000 0.06773 0.05608 = 0.04109 -0.00240 0.00448 0.00425 AFIX 43 H53 2 0.521915 0.422226 0.491710 11.00000 -1.20000 AFIX 0 C54 1 0.467453 0.334612 0.453703 11.00000 0.07244 0.04787 = 0.04972 0.00553 0.02407 0.01596 AFIX 43 H54 2 0.472607 0.339740 0.491214 11.00000 -1.20000 AFIX 0 C55 1 0.440552 0.292522 0.425792 11.00000 0.06964 0.04753 = 0.06341 0.00719 0.03492 0.01355 AFIX 43 H55 2 0.426923 0.268433 0.443741 11.00000 -1.20000 AFIX 0 C56 1 0.432993 0.284835 0.369868 11.00000 0.05464 0.04555 = 0.06707 -0.00101 0.02418 -0.00119 AFIX 43 H56 2 0.414080 0.256282 0.350474 11.00000 -1.20000 AFIX 0 C57 1 0.452391 0.317703 0.343482 11.00000 0.04959 0.04754 = 0.04838 -0.00970 0.01880 -0.00287 AFIX 43 H57 2 0.446926 0.311492 0.305987 11.00000 -1.20000 AFIX 0 C58 1 0.480684 0.361132 0.371436 11.00000 0.04590 0.03242 = 0.04525 -0.00361 0.01422 0.00471 C59 1 0.487728 0.370692 0.427042 11.00000 0.05623 0.03819 = 0.04603 -0.00196 0.01298 0.00939 C60 1 0.443440 0.513176 0.241292 11.00000 0.04611 0.04614 = 0.07185 -0.00364 0.02373 0.00622 AFIX 137 H60A 2 0.431341 0.570419 0.225728 11.00000 -1.20000 H60B 2 0.452902 0.523664 0.279389 11.00000 -1.20000 H60C 2 0.430096 0.456032 0.235863 11.00000 -1.20000 AFIX 0 C61 1 0.513833 -0.118223 0.239990 11.00000 0.13417 0.02984 = 0.05764 -0.00005 0.00716 0.01851 AFIX 23 H61A 2 0.525779 -0.178298 0.252041 11.00000 -1.20000 H61B 2 0.506943 -0.118399 0.200712 11.00000 -1.20000 AFIX 0 C62 1 0.552725 -0.013762 0.224500 11.00000 0.05153 0.08458 = 0.05640 -0.01087 0.00260 0.03642 AFIX 23 H62A 2 0.563304 -0.074540 0.220224 11.00000 -1.20000 H62B 2 0.568583 0.034121 0.242387 11.00000 -1.20000 AFIX 0 C63 1 0.464360 0.024603 0.329873 11.00000 0.03544 0.04880 = 0.05296 0.01101 0.00931 -0.00987 C64 1 0.450777 0.012368 0.371029 11.00000 0.03675 0.06670 = 0.06987 0.01892 0.01814 -0.00676 AFIX 43 H64 2 0.431711 -0.020160 0.364215 11.00000 -1.20000 AFIX 0 C65 1 0.465082 0.047252 0.420209 11.00000 0.04482 0.06520 = 0.06358 0.01741 0.02950 0.00608 AFIX 43 H65 2 0.455741 0.041731 0.447692 11.00000 -1.20000 AFIX 0 C66 1 0.510809 0.126558 0.481021 11.00000 0.06337 0.05334 = 0.04223 0.00477 0.02344 0.01091 AFIX 43 H66 2 0.502218 0.122781 0.509527 11.00000 -1.20000 AFIX 0 C67 1 0.539212 0.165277 0.489264 11.00000 0.06685 0.05342 = 0.03478 -0.00076 0.01150 0.00573 AFIX 43 H67 2 0.550534 0.187016 0.523672 11.00000 -1.20000 AFIX 0 C68 1 0.551861 0.173197 0.446906 11.00000 0.05143 0.05815 = 0.03720 0.00180 0.00702 -0.01289 AFIX 43 H68 2 0.571774 0.199559 0.453061 11.00000 -1.20000 AFIX 0 C69 1 0.535589 0.143045 0.396742 11.00000 0.04590 0.04947 = 0.03405 0.00240 0.01001 -0.01222 AFIX 43 H69 2 0.544091 0.150568 0.368302 11.00000 -1.20000 AFIX 0 C70 1 0.506382 0.101056 0.387234 11.00000 0.03853 0.03584 = 0.03858 0.00703 0.01103 -0.00212 C71 1 0.494070 0.091983 0.430227 11.00000 0.04605 0.03974 = 0.04750 0.00939 0.01994 0.00763 C72 1 0.553250 -0.046657 0.313839 11.00000 0.09039 0.10243 = 0.05251 0.00335 -0.00239 0.06490 AFIX 137 H72A 2 0.564791 0.013201 0.326089 11.00000 -1.20000 H72B 2 0.567507 -0.100358 0.315194 11.00000 -1.20000 H72C 2 0.540547 -0.061536 0.336796 11.00000 -1.20000 AFIX 0 HKLF 4 REM BQDMEN-Cd(ClO4)2-220614S REM R1 = 0.0543 for 19225 Fo > 4sig(Fo) and 0.0643 for all 23213 data REM 998 parameters refined using 0 restraints END WGHT 0.0823 54.6942 REM Instructions for potential hydrogen bonds HTAB C10 Cl1 HTAB C21 Cl2 EQIV $2 x, y-1, z HTAB C26 O1_$2 HTAB C34 Cl2 HTAB C37 O1_$2 HTAB C38 O6 HTAB C45 Cl1 HTAB C57 Cl3 EQIV $1 -x+1, y, -z+1/2 HTAB C69 Cl3_$1 REM Highest difference peak 2.393, deepest hole -1.154, 1-sigma level 0.125 Q1 1 0.5000 0.6318 0.2500 10.50000 0.05 2.39 Q2 1 0.3358 0.3666 0.4162 11.00000 0.05 2.32 Q3 1 0.5000 -0.1181 0.2500 10.50000 0.05 1.67 Q4 1 0.4564 0.5810 0.3694 11.00000 0.05 1.36 Q5 1 0.3328 1.1220 0.4131 11.00000 0.05 1.32 Q6 1 0.3439 1.2362 0.2878 11.00000 0.05 1.26 Q7 1 0.3340 1.3548 0.2696 11.00000 0.05 1.17 Q8 1 0.4873 0.6996 0.4235 11.00000 0.05 1.16 Q9 1 0.4815 0.8047 0.3874 11.00000 0.05 1.15 Q10 1 0.3707 0.7847 0.0793 11.00000 0.05 1.08 Q11 1 0.4174 0.6760 0.0726 11.00000 0.05 1.07 Q12 1 0.4958 0.6596 0.3894 11.00000 0.05 1.05 Q13 1 0.3451 1.2400 0.3383 11.00000 0.05 0.96 Q14 1 0.4006 0.6799 0.1377 11.00000 0.05 0.94 Q15 1 0.4817 0.7132 0.3803 11.00000 0.05 0.94 Q16 1 0.4576 0.6572 0.4165 11.00000 0.05 0.93 Q17 1 0.3496 0.6973 0.1002 11.00000 0.05 0.91 Q18 1 0.2627 1.1994 0.5584 11.00000 0.05 0.90 Q19 1 0.4125 0.7093 0.1153 11.00000 0.05 0.89 Q20 1 0.4555 0.7939 0.3743 11.00000 0.05 0.87 Q21 1 0.4088 0.7796 0.0820 11.00000 0.05 0.87 Q22 1 0.3209 1.1857 0.5514 11.00000 0.05 0.87 Q23 1 0.3412 0.6619 0.0708 11.00000 0.05 0.80 Q24 1 0.2944 0.4824 0.3964 11.00000 0.05 0.76 Q25 1 0.4589 0.5037 0.2293 11.00000 0.05 0.71 ; _shelx_res_checksum 37289 _shelx_hkl_file ; 0 0 -3 0.07 0.08 0 0 -3 -0.18 0.23 0 0 3 -0.17 0.21 0 0 -3 -0.12 0.09 0 0 -4 61.11 2.80 0 0 4 54.39 0.78 0 0 4 52.00 2.29 0 0 4 58.76 2.65 0 0 -4 57.04 2.45 0 0 -5 0.74 0.33 0 0 5 0.10 0.19 0 0 -5 0.24 0.38 0 0 5 -0.08 3.81 0 0 -5 0.33 0.78 0 0 -7 -0.10 2.60 0 0 -7 0.30 0.34 0 0 7 0.68 0.29 0 0 -8 9.95 2.18 0 0 -8 1.15 0.98 0 0 8 7.16 0.91 0 0 -9 0.47 0.49 0 0 -9 0.06 0.45 0 0 9 0.35 0.28 0 0 -10 8.98 2.41 0 0 -11 -0.10 0.46 0 0 -11 0.13 0.55 0 0 11 -0.02 0.68 0 0 -12 4652.73 53.42 0 0 -12 4812.50 45.34 0 0 12 4944.44 46.00 0 0 -13 1.18 0.82 0 0 -13 -0.32 0.99 0 0 13 0.37 0.61 0 0 -14 77.91 3.48 0 0 -14 82.06 6.30 0 0 14 73.48 2.66 0 0 -15 0.43 0.28 0 0 -15 0.30 0.71 0 0 15 0.27 0.53 0 0 -16 2.82 2.34 0 0 -16 -0.23 1.41 0 0 -17 -0.29 0.96 0 0 -17 0.09 0.37 0 0 17 2.48 0.88 0 0 -18 234.16 9.75 0 0 18 242.62 8.44 0 0 19 0.36 0.94 0 0 19 0.93 0.57 0 0 -20 346.86 10.35 0 0 20 335.27 9.53 0 0 20 332.13 9.18 0 0 -21 2.46 1.20 0 0 21 0.69 1.33 0 0 21 0.38 0.43 0 0 -22 35.31 2.81 0 0 22 33.34 6.19 0 0 22 38.39 1.68 0 0 -23 -0.13 1.17 0 0 23 -0.02 0.98 0 0 23 -0.23 0.60 0 0 -24 369.61 12.71 0 0 24 380.03 11.88 0 0 24 362.22 11.32 0 0 -25 0.58 0.90 0 0 25 -0.27 0.97 0 0 25 -0.08 0.67 0 0 -26 0.39 0.68 0 0 26 -0.69 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2.58 0 4 5 57.71 2.64 0 4 -5 57.82 2.81 0 4 5 57.10 2.63 0 -4 -5 58.62 2.77 0 -4 5 55.81 2.45 0 4 6 3150.73 26.80 0 4 -6 3004.29 25.91 0 -4 -6 3017.99 27.61 0 -4 6 3058.15 25.81 0 4 -7 1.74 0.87 0 4 7 1.88 0.78 0 -4 -7 3.56 1.15 0 -4 7 2.52 0.81 0 -4 7 5.25 0.79 0 4 -8 47.64 3.46 0 4 -8 44.96 2.07 0 4 8 44.62 2.22 0 4 8 42.93 2.19 0 -4 -8 44.63 2.33 0 -4 8 46.93 2.25 0 4 -9 239.70 6.70 0 4 -9 239.77 6.00 0 4 9 219.17 6.12 0 4 9 214.73 7.91 0 -4 -9 228.18 7.25 0 -4 9 236.20 6.02 0 4 10 0.94 0.82 0 4 -10 0.00 1.02 0 4 10 0.55 0.34 0 -4 -10 1.51 0.86 0 -4 10 0.39 0.30 0 4 -11 162.59 5.54 0 4 -11 163.72 4.88 0 4 11 156.37 4.91 0 4 11 159.39 5.21 0 -4 -11 164.05 4.92 0 -4 11 162.01 4.58 0 4 -12 3108.27 31.92 0 4 -12 3216.58 29.59 0 4 12 3171.53 29.32 0 4 12 3165.94 29.34 0 -4 -12 3256.20 42.82 0 -4 12 3317.39 30.40 0 4 -13 -0.07 1.04 0 4 -13 -0.24 0.61 0 4 13 0.43 0.21 0 4 13 0.07 0.78 0 -4 -13 -0.75 1.76 0 -4 13 0.26 0.57 0 4 14 -0.41 0.75 0 4 -14 0.90 0.96 0 4 14 0.66 0.41 0 -4 -14 3.43 1.37 0 -4 14 0.66 0.57 0 4 -15 98.27 5.22 0 4 -15 98.23 4.53 0 4 15 91.10 4.28 0 4 15 89.33 5.08 0 -4 -15 99.07 5.25 0 -4 15 96.50 4.96 0 4 16 29.30 1.89 0 4 -16 41.50 2.15 0 4 16 27.48 1.40 0 -4 -16 32.56 5.99 0 -4 16 43.48 2.21 0 4 -17 6.15 2.24 0 4 -17 7.31 1.79 0 4 17 2.34 1.22 0 4 17 2.85 1.12 0 -4 -17 7.20 2.57 0 -4 17 7.71 2.21 0 4 -18 1666.73 33.36 0 4 -18 1667.72 35.84 0 4 18 1714.79 32.63 0 4 18 1751.15 33.06 0 -4 18 1695.29 32.55 0 4 -19 6.58 2.19 0 4 -19 6.56 1.85 0 4 19 3.29 2.38 0 4 19 2.09 1.14 0 -4 -19 5.77 2.61 0 -4 19 5.68 1.41 0 4 -20 17.66 5.35 0 4 -20 20.80 3.71 0 4 20 12.34 3.51 0 4 20 23.07 2.16 0 -4 -20 23.10 6.00 0 -4 20 17.64 2.39 0 4 -21 120.52 7.30 0 4 -21 116.49 5.10 0 4 21 105.33 4.27 0 4 21 112.84 6.69 0 -4 -21 128.82 7.53 0 -4 21 119.09 7.18 0 4 -22 9.05 3.94 0 4 22 1.28 1.09 0 4 22 3.23 1.32 0 -4 22 15.67 3.36 0 4 -23 47.21 4.94 0 4 -23 53.47 1.96 0 4 23 47.49 3.03 0 4 23 45.95 2.08 0 -4 -23 49.08 4.86 0 -4 23 48.34 1.94 0 4 -24 488.33 14.36 0 4 -24 485.26 14.50 0 4 24 483.77 12.81 0 4 24 479.06 13.06 0 -4 -24 457.69 15.13 0 -4 24 480.32 12.78 0 4 -25 10.88 2.54 0 4 -25 8.00 2.16 0 4 25 3.12 1.00 0 4 25 8.26 2.70 0 -4 -25 9.59 2.39 0 -4 25 9.17 2.49 0 4 -26 7.12 2.22 0 4 -26 3.93 1.60 0 -4 -26 4.41 2.59 0 -4 26 6.06 1.31 0 4 -27 16.51 4.19 0 4 -27 14.22 4.52 0 4 27 14.46 3.87 0 -4 -27 16.05 3.25 0 -4 27 15.35 4.50 0 4 -28 0.35 0.56 0 4 -28 1.85 1.17 0 4 28 0.32 0.95 0 -4 -28 2.83 1.78 0 -4 28 0.31 0.85 0 4 -29 -0.99 1.37 0 4 -29 -0.97 0.90 0 4 29 -0.40 1.10 0 -4 -29 0.97 1.50 0 -4 29 0.10 0.79 0 4 -30 167.55 9.75 0 4 -30 172.04 2.93 0 4 30 166.90 6.06 0 -4 -30 161.95 6.31 0 -4 30 171.71 2.60 0 4 31 0.40 1.01 0 4 -31 0.62 0.77 0 -4 -31 0.52 0.77 0 -4 31 -0.19 0.62 0 4 32 15.15 2.39 0 -4 -32 9.35 3.83 0 -4 32 13.92 1.94 0 -4 32 11.01 1.38 0 4 33 7.47 2.18 0 -4 -33 10.10 2.67 0 -4 33 7.73 1.92 0 6 0 307.33 7.03 0 6 0 286.73 6.51 0 6 0 294.61 7.59 0 -6 0 285.86 6.48 0 6 -1 19.65 1.50 0 6 1 21.70 1.59 0 6 -1 19.35 1.12 0 6 -1 21.90 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1.47 1.31 0 -6 30 2.04 1.09 0 6 31 46.76 2.48 0 6 -31 39.13 4.74 0 -6 -31 42.18 5.09 0 -6 31 43.07 1.65 0 6 32 1.87 1.14 0 6 -32 2.07 1.34 0 -6 -32 2.48 2.26 0 -6 32 1.51 0.76 0 -6 33 0.29 0.61 0 -6 34 0.42 0.63 0 8 0 3952.79 42.36 0 8 0 3786.75 40.31 0 -8 0 3784.83 40.06 0 8 1 194.96 8.83 0 8 1 182.27 6.49 0 8 -1 194.53 9.03 0 8 -1 184.63 4.97 0 -8 -1 177.93 6.97 0 -8 1 174.12 5.98 0 8 -2 80.53 6.11 0 8 -2 72.25 2.67 0 8 -2 80.36 3.26 0 8 -2 82.83 4.18 0 8 2 87.88 4.28 0 8 2 79.27 4.77 0 -8 -2 84.21 3.73 0 8 -3 989.55 22.28 0 8 -3 946.98 18.72 0 8 -3 931.14 18.42 0 8 -3 984.65 22.40 0 8 3 991.61 21.36 0 8 3 1032.41 21.84 0 -8 -3 1012.20 20.95 0 8 4 13.79 1.80 0 8 -4 7.02 0.69 0 8 -4 15.05 2.75 0 8 4 16.04 2.95 0 8 -4 10.05 2.28 0 -8 -4 11.49 1.50 0 8 5 43.76 4.66 0 8 -5 38.12 4.42 0 8 5 34.14 3.29 0 8 -5 37.21 6.10 0 -8 -5 31.03 2.46 0 8 6 3652.73 39.42 0 8 -6 3674.56 39.46 0 8 6 3765.60 39.93 0 -8 -6 3620.27 43.92 0 8 7 121.77 5.63 0 8 -7 149.02 7.04 0 8 7 140.40 5.75 0 8 -7 140.95 6.10 0 -8 -7 141.40 5.48 0 8 8 51.18 2.89 0 8 -8 52.32 3.46 0 8 8 49.34 2.67 0 -8 -8 50.41 4.15 0 -8 8 55.48 2.69 0 8 -9 378.82 9.88 0 8 9 397.80 11.73 0 8 -9 419.14 12.15 0 8 9 415.61 11.36 0 -8 -9 408.50 12.21 0 -8 9 399.04 11.23 0 8 -10 37.75 6.59 0 8 -10 32.12 1.15 0 8 10 31.26 2.70 0 8 10 29.95 2.16 0 -8 -10 30.61 4.00 0 8 -11 108.58 5.47 0 8 -11 96.58 4.30 0 8 11 99.04 4.66 0 8 11 96.58 5.16 0 -8 -11 94.86 5.15 0 -8 11 95.06 6.08 0 8 -12 1156.25 23.07 0 8 -12 1196.50 22.42 0 8 12 1151.18 21.99 0 8 12 1192.42 22.93 0 -8 -12 1116.75 24.48 0 -8 12 1173.90 23.71 0 8 -13 4.75 3.77 0 8 -13 5.70 0.88 0 8 13 11.48 1.79 0 8 13 8.79 1.87 0 -8 -13 10.55 2.24 0 -8 13 15.26 2.32 0 8 -14 41.17 5.83 0 8 -14 37.67 1.62 0 8 14 36.74 2.14 0 8 14 35.15 2.39 0 -8 -14 44.66 5.44 0 -8 14 41.08 2.20 0 8 15 146.74 6.24 0 8 -15 162.06 9.55 0 8 15 156.73 6.09 0 -8 -15 170.47 7.42 0 -8 15 163.88 7.53 0 8 16 121.21 5.91 0 8 -16 122.01 9.75 0 8 16 117.30 5.68 0 -8 -16 126.41 6.43 0 -8 16 134.36 6.01 0 8 17 2.70 1.27 0 8 -17 15.96 3.83 0 8 17 10.44 1.63 0 -8 -17 13.51 3.40 0 -8 17 13.98 1.79 0 8 18 488.13 16.92 0 8 -18 518.89 18.79 0 8 18 501.04 17.92 0 -8 -18 504.08 18.15 0 -8 18 500.56 17.31 0 8 19 26.42 2.21 0 8 -19 28.17 6.22 0 8 19 24.68 2.72 0 -8 -19 28.01 6.17 0 -8 19 29.15 1.87 0 8 20 0.96 0.87 0 8 -20 4.22 2.50 0 8 20 3.41 1.01 0 -8 -20 5.46 2.00 0 -8 20 7.03 1.55 0 8 21 56.02 2.91 0 8 -21 53.79 6.49 0 -8 -21 59.18 2.86 0 -8 21 54.21 4.38 0 8 22 20.10 5.00 0 8 -22 20.76 5.81 0 -8 -22 22.95 4.89 0 -8 22 21.21 2.42 0 8 23 17.74 4.77 0 8 -23 21.75 4.86 0 -8 -23 18.23 5.94 0 -8 23 18.84 4.23 0 8 24 98.65 3.81 0 8 -24 99.22 4.52 0 -8 -24 99.13 5.61 0 -8 24 99.00 3.42 0 8 25 4.56 1.74 0 8 -25 2.11 1.51 0 -8 -25 1.20 1.37 0 -8 25 3.32 2.33 0 8 -26 0.73 0.70 0 -8 -26 0.92 1.19 0 -8 26 0.33 0.50 0 8 27 24.97 2.45 0 8 -27 25.79 5.92 0 -8 -27 25.88 3.55 0 -8 27 27.59 2.07 0 8 28 0.62 1.02 0 8 -28 2.29 1.26 0 -8 -28 -0.22 1.55 0 -8 28 0.41 0.76 0 8 29 7.87 2.03 0 8 -29 12.25 2.68 0 -8 -29 5.31 1.74 0 -8 29 8.76 2.13 0 8 30 86.04 4.24 0 8 -30 82.82 4.98 0 -8 -30 87.01 6.72 0 -8 30 83.51 3.40 0 8 31 0.94 1.61 0 8 -31 0.43 1.52 0 -8 -31 0.63 1.22 0 -8 31 0.75 0.44 0 -8 32 0.93 0.73 0 10 0 694.62 17.76 0 10 0 651.44 16.79 0 -10 0 603.11 14.17 0 10 1 129.01 5.73 0 10 -1 122.94 3.92 0 10 -1 129.67 6.12 0 10 1 126.05 4.95 0 10 -1 125.53 5.13 0 -10 -1 123.31 4.35 0 10 2 28.58 4.94 0 10 -2 22.08 0.96 0 10 -2 27.67 2.61 0 10 2 26.65 2.62 0 10 -2 27.80 2.37 0 -10 -2 25.10 1.72 0 10 3 141.15 6.39 0 10 -3 138.27 7.18 0 10 3 139.93 5.91 0 10 -3 136.82 6.04 0 -10 -3 139.12 5.05 0 10 4 11.82 2.34 0 10 -4 11.27 2.85 0 10 4 10.95 3.00 0 10 -4 12.65 2.28 0 -10 -4 9.52 1.72 0 10 5 28.70 2.32 0 10 -5 31.10 4.25 0 10 5 26.80 3.69 0 10 -5 28.40 5.75 0 -10 -5 28.59 1.30 0 10 6 246.21 9.28 0 10 -6 231.05 9.49 0 10 6 233.97 9.33 0 10 -6 234.08 11.08 0 -10 -6 233.30 8.62 0 10 7 53.08 2.73 0 10 -7 56.57 3.35 0 10 7 56.97 2.48 0 10 -7 54.18 6.24 0 -10 -7 55.59 2.09 0 10 8 1.42 1.48 0 10 -8 0.28 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3.94 0 12 1 21.09 3.35 0 12 -2 14.52 3.79 0 12 2 15.28 4.82 0 12 -2 13.57 3.14 0 12 2 19.75 3.72 0 12 3 61.68 4.03 0 12 -3 69.86 4.82 0 12 3 62.14 5.31 0 12 -3 63.18 6.50 0 -12 -3 57.91 2.00 0 12 4 95.67 6.17 0 12 -4 95.22 6.51 0 12 4 101.93 4.79 0 12 -4 99.44 5.53 0 -12 -4 91.51 3.77 0 12 5 91.42 4.48 0 12 -5 77.51 3.85 0 12 5 80.72 3.73 0 12 -5 71.48 7.28 0 -12 -5 70.35 3.57 0 12 6 449.60 15.89 0 12 -6 442.62 16.41 0 12 6 426.68 15.63 0 12 -6 429.60 16.98 0 -12 -6 422.32 14.96 0 12 7 12.51 3.03 0 12 -7 13.74 3.19 0 12 7 11.58 1.92 0 -12 -7 11.01 2.11 0 12 8 32.00 2.79 0 12 -8 26.62 6.13 0 12 8 26.41 3.10 0 -12 -8 26.08 2.56 0 -12 8 26.28 2.68 0 12 9 204.22 10.21 0 12 -9 192.43 7.23 0 12 9 194.41 6.31 0 -12 -9 198.54 4.46 0 -12 9 193.48 7.55 0 12 10 10.76 2.88 0 12 -10 12.73 2.73 0 12 10 11.06 2.86 0 -12 -10 10.69 2.65 0 -12 10 11.27 2.47 0 12 11 27.98 2.73 0 12 -11 25.87 6.02 0 -12 -11 29.47 2.71 0 -12 11 25.71 2.68 0 12 12 246.80 8.92 0 12 -12 255.48 10.78 0 12 12 260.35 8.79 0 -12 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7.49 2.01 2 14 -8 32.81 5.00 -2 14 8 35.16 6.44 -2 -14 8 35.47 4.16 2 14 -7 266.83 10.47 -2 14 7 277.01 11.06 2 14 -7 281.82 11.04 -2 14 7 285.60 11.54 2 14 -6 30.80 4.75 -2 14 6 35.01 2.84 2 14 -6 35.54 5.65 -2 14 6 31.42 2.73 2 14 -5 106.16 4.21 -2 14 5 103.50 3.27 2 14 -5 110.22 4.61 -2 14 5 97.33 6.32 2 14 -4 74.08 7.28 -2 14 4 67.67 4.47 2 14 -4 74.33 7.35 -2 14 4 78.36 5.30 2 14 -3 88.27 5.51 -2 14 3 87.97 5.96 2 14 -3 90.33 7.84 -2 14 3 93.55 7.33 2 14 -2 28.19 5.61 -2 14 2 27.16 5.74 2 14 -2 29.30 4.98 -2 14 2 29.92 5.89 2 14 -1 398.38 11.49 -2 14 1 393.82 12.10 -2 14 1 407.92 12.42 2 14 -1 417.71 12.51 -2 14 0 71.02 4.70 2 14 0 66.02 3.63 -2 14 0 72.23 4.67 2 14 0 73.72 5.38 -2 14 -1 34.31 4.52 2 14 1 33.09 5.90 -2 14 -1 38.96 2.93 2 14 1 36.12 5.22 -2 14 -2 77.85 4.67 2 14 2 79.09 4.35 -2 14 -2 77.63 3.82 2 14 2 77.30 4.14 -2 14 -3 98.61 5.61 2 14 3 103.15 3.11 -2 14 -3 105.58 4.11 2 14 3 103.66 6.54 -2 14 -4 2.94 1.21 2 14 4 2.41 1.64 2 14 4 1.34 1.29 -2 14 -5 145.14 7.63 2 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840.83 17.84 -8 -8 1 864.51 17.37 -8 8 0 246.48 9.50 -8 8 0 222.47 7.47 8 8 0 242.00 9.36 8 8 0 230.12 9.27 -8 -8 0 227.26 7.42 -8 8 -1 113.27 5.02 -8 8 -1 108.61 4.47 8 8 1 108.73 5.12 8 8 1 110.05 4.69 -8 -8 -1 107.42 4.77 8 -8 1 111.42 4.66 -8 8 -2 141.07 6.77 -8 8 -2 145.87 4.66 8 8 2 148.35 6.63 8 8 2 157.29 5.38 -8 -8 -2 145.96 4.79 8 -8 2 137.82 5.37 -8 8 -3 230.72 9.03 -8 8 -3 216.97 6.64 8 8 3 229.43 8.04 8 8 3 220.53 7.05 -8 -8 -3 216.46 6.71 8 -8 3 217.41 7.28 -8 8 -4 3.65 1.20 -8 8 -4 4.09 0.90 8 8 4 5.07 1.61 8 8 4 2.62 1.00 -8 -8 -4 1.79 0.76 8 -8 4 4.92 1.63 -8 8 -5 391.21 10.87 -8 8 -5 395.36 9.42 8 8 5 389.81 11.89 8 8 5 392.43 9.92 -8 -8 -5 396.81 10.31 8 -8 5 380.85 11.76 -8 8 -6 75.00 3.85 -8 8 -6 72.54 2.84 8 8 6 78.92 2.86 8 8 6 73.25 3.08 -8 -8 -6 75.42 3.28 8 -8 6 77.17 4.01 -8 8 -7 10.14 4.89 -8 8 -7 9.16 1.43 8 8 7 10.16 1.67 -8 -8 -7 5.21 2.40 8 -8 7 10.27 2.36 -8 8 -8 926.52 23.85 -8 8 -8 862.02 20.18 8 8 8 869.30 20.62 8 8 8 893.31 21.19 -8 -8 -8 870.65 23.06 8 -8 8 872.60 20.64 -8 8 -9 2.51 1.37 -8 8 -9 2.72 0.56 8 8 9 1.49 0.91 8 8 9 0.25 0.67 -8 -8 -9 0.66 0.66 8 -8 9 2.00 1.19 -8 8 -10 16.57 4.00 -8 8 -10 13.28 2.05 8 8 10 13.14 2.86 8 8 10 12.54 1.33 -8 -8 -10 14.56 3.94 8 -8 10 15.54 4.03 -8 8 -11 287.33 10.46 -8 8 -11 290.03 9.75 8 8 11 274.17 9.74 8 8 11 288.92 10.01 -8 -8 -11 291.68 11.90 8 -8 11 271.87 9.40 -8 8 -12 2.67 1.64 -8 8 -12 2.75 0.51 8 8 12 1.61 1.11 8 8 12 0.28 0.72 -8 -8 -12 1.63 0.82 8 -8 12 2.05 0.92 -8 8 -13 27.63 6.54 -8 8 -13 26.13 2.31 8 8 13 24.94 2.28 8 8 13 23.94 2.34 -8 -8 -13 31.25 3.93 8 -8 13 24.69 1.70 -8 8 -14 543.13 17.69 -8 8 -14 564.68 17.53 8 8 14 538.93 16.97 8 8 14 506.32 15.80 -8 -8 -14 567.23 18.06 8 -8 14 556.63 17.46 -8 8 -15 4.07 1.93 -8 8 -15 4.73 1.33 8 8 15 1.91 1.26 8 8 15 1.97 0.94 -8 -8 -15 2.80 1.30 8 -8 15 4.39 1.98 -8 8 -16 0.11 0.77 -8 8 -16 0.37 0.35 8 8 16 0.60 0.77 8 8 16 -0.47 0.91 -8 -8 -16 1.02 1.44 8 -8 16 0.92 0.81 8 8 17 332.57 10.63 -8 8 -17 335.87 11.22 8 8 17 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1.46 8 10 -9 17.05 3.43 8 -10 -9 14.58 1.12 -8 10 8 1.43 0.97 8 10 -8 2.85 0.94 -8 10 8 1.08 0.74 8 10 -8 1.79 1.27 8 -10 -8 0.38 0.42 -8 10 7 75.18 3.54 8 10 -7 86.85 3.92 -8 10 7 79.24 3.20 8 10 -7 79.24 5.92 8 -10 -7 82.10 3.05 -8 10 6 25.87 2.80 8 10 -6 25.23 3.15 8 10 -6 28.41 4.07 -8 10 6 24.61 1.95 8 -10 -6 29.15 2.41 -8 10 5 9.68 1.55 8 10 -5 6.72 1.37 8 10 -5 8.44 2.48 -8 10 5 7.42 1.57 8 -10 -5 7.79 1.33 -8 10 4 235.06 10.50 8 10 -4 215.11 9.35 8 10 -4 230.67 9.79 -8 10 4 217.00 8.60 8 -10 -4 222.62 8.53 8 10 -3 98.96 5.12 -8 10 3 101.06 5.77 -8 10 3 95.78 4.67 8 10 -3 97.20 8.39 8 10 -2 85.04 3.55 -8 10 2 85.04 1.26 8 10 -2 89.30 4.87 -8 10 2 91.30 4.71 -8 10 2 86.48 5.66 -8 -10 2 77.53 2.10 8 10 -1 115.63 3.72 -8 10 1 119.79 3.94 8 10 -1 117.38 5.08 -8 10 1 114.91 6.12 -8 10 1 122.78 5.06 -8 -10 1 109.60 4.21 -8 10 0 0.23 1.21 -8 10 0 0.71 0.25 8 10 0 0.96 0.54 8 10 0 0.45 0.51 -8 -10 0 0.43 0.27 -8 10 -1 14.68 2.82 -8 10 -1 11.77 1.43 8 10 1 14.48 2.50 8 10 1 11.71 2.65 -8 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17.26 3.73 -8 12 11 16.40 3.44 8 12 -11 19.01 4.12 8 -12 -11 17.30 3.78 -8 12 10 193.79 6.38 8 12 -10 179.24 8.41 -8 12 10 176.97 6.66 8 12 -10 192.21 6.56 8 -12 -10 177.11 5.76 8 12 -9 26.87 4.94 8 12 -9 20.04 4.06 -8 12 9 23.47 4.52 8 -12 -9 21.02 3.78 -8 12 8 63.47 3.73 8 12 -8 56.84 6.22 -8 12 8 58.90 3.51 8 12 -8 60.40 4.39 8 -12 -8 60.58 3.00 -8 12 7 157.78 6.34 8 12 -7 160.69 7.82 8 12 -7 158.38 6.67 -8 12 7 163.22 5.85 8 -12 -7 162.19 6.31 -8 12 6 81.37 4.22 8 12 -6 77.29 4.23 8 12 -6 73.19 6.71 -8 12 6 75.42 5.18 8 -12 -6 75.31 4.42 -8 12 5 152.40 6.42 8 12 -5 131.98 7.09 8 12 -5 134.12 6.97 -8 12 5 131.67 5.17 8 -12 -5 124.27 5.70 -8 12 4 545.11 18.49 8 12 -4 567.58 7.56 -8 12 4 537.21 20.14 -8 12 4 552.50 20.47 8 12 -4 571.40 10.78 -8 12 3 65.27 3.11 8 12 -3 64.32 3.49 -8 12 3 88.03 7.91 -8 12 3 64.27 5.54 8 12 -3 59.67 5.40 -8 12 2 140.61 4.58 8 12 -2 143.18 7.57 -8 12 2 166.19 4.51 -8 12 2 153.00 6.84 8 12 -2 150.98 7.02 8 12 -1 200.94 9.59 -8 12 1 231.18 9.05 -8 12 1 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0.93 -12 -12 23 0.21 0.91 -12 12 22 16.41 2.37 12 12 -22 12.72 4.63 12 -12 -22 15.64 4.11 -12 -12 22 13.78 4.28 -12 12 21 24.20 2.55 12 12 -21 27.17 3.60 12 -12 -21 30.78 5.01 -12 -12 21 27.78 3.23 -12 12 20 21.19 3.13 12 12 -20 18.20 5.42 12 -12 -20 19.45 4.51 -12 -12 20 17.92 2.43 -12 12 19 7.12 2.03 12 12 -19 4.63 2.23 12 -12 -19 6.75 1.84 -12 -12 19 6.28 1.81 -12 12 18 173.03 7.46 12 12 -18 172.28 8.16 12 -12 -18 173.03 9.26 -12 -12 18 188.78 7.98 -12 12 17 20.85 5.96 12 12 -17 20.09 5.58 12 -12 -17 22.58 2.80 -12 -12 17 27.20 2.11 -12 12 16 57.16 3.08 12 12 -16 63.99 4.50 12 -12 -16 63.52 3.98 -12 -12 16 65.77 3.04 -12 12 15 40.55 2.73 12 12 -15 40.64 5.18 12 -12 -15 47.64 4.08 -12 12 14 25.67 4.92 12 12 -14 25.36 5.22 12 12 -14 25.54 5.90 12 -12 -14 26.49 2.68 12 12 -13 33.47 4.71 12 12 -13 31.89 4.46 12 -12 -13 37.46 5.95 -12 12 12 297.26 9.29 12 12 -12 269.01 9.29 12 12 -12 283.13 12.39 12 -12 -12 286.81 9.92 -12 12 11 -0.26 0.53 12 12 -11 1.09 0.89 12 12 -11 0.07 0.81 12 -12 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12 -12 -1 75.14 4.14 -12 12 0 726.12 25.03 12 12 0 690.80 20.91 12 12 0 711.02 22.29 12 -12 0 669.28 19.58 -12 12 -1 41.50 4.34 12 12 1 39.17 3.08 12 12 1 35.87 7.17 12 -12 1 35.92 4.26 -12 12 -2 36.92 7.14 12 12 2 38.61 2.49 12 12 2 39.50 3.83 12 -12 2 33.83 4.04 -12 12 -3 630.87 21.77 12 12 3 660.22 19.24 12 12 3 588.85 18.69 12 -12 3 560.50 6.84 12 12 4 24.84 4.63 12 12 4 31.11 2.70 -12 -12 -4 21.54 2.24 12 -12 4 26.06 5.31 -12 12 -5 155.10 6.27 -12 -12 -5 133.27 5.25 12 -12 5 140.14 4.98 12 12 6 673.17 17.80 -12 12 -6 635.05 22.04 12 12 6 651.90 17.15 -12 -12 -6 639.34 16.68 12 -12 6 619.08 16.46 12 12 7 16.44 2.22 -12 12 -7 16.22 3.95 12 12 7 12.98 3.48 -12 -12 -7 9.70 2.68 12 -12 7 16.78 2.27 12 12 8 16.23 4.71 -12 12 -8 25.26 4.83 -12 -12 -8 12.94 4.09 12 -12 8 17.20 3.48 12 12 9 269.23 8.21 -12 12 -9 270.48 9.20 12 12 9 252.40 8.06 -12 -12 -9 270.78 8.11 12 -12 9 259.79 8.75 12 12 10 26.62 2.06 -12 12 -10 29.77 4.08 12 12 10 22.85 5.64 -12 -12 -10 25.80 4.47 12 -12 10 26.29 3.26 12 12 11 44.76 2.47 -12 12 -11 46.78 5.56 12 12 11 44.64 2.33 -12 -12 -11 46.12 5.04 12 -12 11 50.92 2.07 12 12 12 133.80 5.51 -12 12 -12 150.59 7.79 12 12 12 147.22 7.50 -12 -12 -12 143.68 5.81 12 -12 12 134.36 5.24 12 12 13 8.80 2.50 -12 12 -13 11.44 3.72 12 12 13 10.78 3.54 -12 -12 -13 13.27 4.01 12 -12 13 12.79 1.72 12 12 14 17.73 1.51 -12 12 -14 25.93 3.96 12 12 14 19.60 4.16 -12 -12 -14 22.70 3.23 12 -12 14 18.31 3.98 12 12 15 80.28 3.98 -12 12 -15 86.99 5.28 12 12 15 83.44 5.42 -12 -12 -15 83.94 5.67 12 -12 15 76.58 4.82 12 12 16 13.17 1.59 -12 12 -16 11.82 3.86 12 12 16 10.32 2.00 -12 -12 -16 15.98 2.60 12 -12 16 15.47 1.80 12 12 17 0.09 0.94 -12 12 -17 0.40 1.39 12 12 17 1.29 0.96 -12 -12 -17 0.35 0.85 12 -12 17 1.26 0.95 12 12 18 57.01 2.64 -12 12 -18 64.79 3.26 12 12 18 57.86 4.17 -12 -12 -18 67.03 3.01 12 -12 18 63.50 2.49 12 12 19 0.29 0.98 -12 12 -19 -0.85 1.48 12 12 19 0.91 0.88 -12 -12 -19 0.58 0.99 12 -12 19 1.20 0.96 12 12 20 0.87 1.01 -12 12 -20 -0.69 1.41 -12 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5.90 12 -14 -17 22.59 2.94 -12 -14 17 22.81 2.90 -12 14 16 1.11 1.23 12 14 -16 0.59 0.92 12 -14 -16 1.06 0.93 -12 -14 16 0.29 0.70 -12 14 15 182.08 6.47 12 14 -15 183.30 7.13 12 -14 -15 187.23 6.60 -12 -14 15 191.93 3.31 12 14 -14 1.15 1.55 12 -14 -14 0.64 0.57 -12 14 13 0.55 1.02 12 14 -13 1.22 1.21 12 14 -13 0.68 1.28 12 -14 -13 3.40 0.94 -12 14 12 25.67 3.37 12 14 -12 24.00 6.42 12 14 -12 33.83 6.63 12 -14 -12 26.17 2.16 12 14 -11 75.48 7.98 12 14 -11 74.01 3.72 12 -14 -11 70.15 2.60 12 14 -10 1.64 1.29 12 14 -10 2.13 1.39 12 -14 -10 1.11 0.50 12 14 -9 62.93 5.30 12 14 -9 59.66 7.79 12 14 -8 79.70 6.45 12 14 -8 81.02 4.72 12 14 -7 11.79 2.70 -12 14 7 10.75 2.49 12 14 -7 9.85 2.97 12 -14 -7 10.95 1.56 12 14 -6 65.62 4.00 -12 14 6 61.63 4.57 12 14 -6 75.05 7.12 12 -14 -6 64.64 3.85 12 14 -5 47.83 2.45 -12 14 5 44.35 4.63 12 14 -5 47.41 4.31 12 -14 -5 43.45 3.29 12 14 -4 0.10 0.65 -12 14 4 -1.06 1.16 12 14 -4 -0.55 1.35 12 -14 -4 -0.13 0.36 12 14 -3 69.66 4.34 -12 14 3 64.72 5.56 12 14 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14 10 7.11 2.40 12 -14 10 10.39 1.73 -12 14 -11 13.59 2.47 12 14 11 12.49 1.96 12 14 11 10.95 3.73 12 -14 11 13.92 2.51 -12 14 -12 6.01 3.19 12 14 12 4.76 1.32 12 14 12 3.67 1.89 12 -14 12 4.43 1.87 -12 14 -13 10.28 3.56 12 14 13 9.79 2.23 12 14 13 7.08 2.57 12 -14 13 9.93 1.81 -12 14 -14 0.54 0.97 12 14 14 0.31 0.74 12 14 14 0.63 0.92 12 -14 14 1.14 0.93 -12 14 -15 151.87 6.25 12 14 15 134.02 5.63 12 14 15 137.64 5.99 12 -14 15 135.31 5.54 12 14 16 6.72 1.63 -12 14 -16 7.63 2.71 12 14 16 3.33 2.26 -12 -14 -16 3.57 1.92 12 -14 16 7.43 1.86 12 14 17 0.71 0.43 -12 14 -17 -0.49 1.19 12 14 17 -0.15 0.93 -12 -14 -17 -0.08 0.97 12 -14 17 0.24 0.22 -12 14 -18 4.87 2.40 -12 -14 -18 3.69 2.18 12 -14 18 5.62 1.42 12 14 19 45.20 2.29 -12 14 -19 41.21 7.32 -12 -14 -19 50.24 2.60 12 -14 19 40.57 2.05 12 14 20 0.34 1.00 -12 -14 -20 1.37 1.50 12 14 21 76.17 2.69 -12 -14 -21 74.97 4.49 12 14 22 6.19 1.86 -12 -14 -22 3.97 1.67 12 16 -21 62.64 5.83 12 16 -20 8.58 3.93 12 16 -19 0.47 0.78 12 16 -18 32.53 6.08 -12 16 18 34.79 2.91 -12 -16 18 35.21 2.22 12 16 -17 33.53 6.48 -12 16 17 43.84 3.05 -12 -16 17 40.88 5.75 12 16 -16 7.70 2.63 -12 16 16 3.65 2.21 -12 -16 16 8.30 3.43 12 16 -15 232.82 10.31 -12 16 15 221.16 9.63 -12 -16 15 235.93 10.23 12 16 -14 25.14 5.53 -12 -16 14 24.72 3.95 12 16 -13 1.23 1.00 -12 16 13 1.29 1.14 -12 -16 13 2.24 1.28 12 16 -12 42.32 2.70 -12 16 12 35.75 5.39 12 16 -12 35.60 8.98 12 16 -11 22.94 2.12 -12 16 11 18.30 4.71 12 16 -11 20.60 4.77 12 16 -10 2.25 1.48 12 16 -10 1.74 1.74 12 16 -9 80.93 3.21 12 16 -9 80.31 4.76 12 16 -8 17.63 4.96 12 16 -8 20.12 4.23 12 16 -7 1.72 1.56 -12 16 7 -0.76 1.26 12 16 -7 1.35 1.33 12 16 -6 35.73 6.11 12 16 -6 36.67 5.47 12 16 -5 4.65 1.80 -12 16 5 8.00 2.30 12 16 -5 4.54 2.67 12 -16 -5 6.39 1.71 12 16 -4 1.26 1.10 -12 16 4 1.05 1.02 12 16 -4 2.10 1.10 12 -16 -4 0.73 0.46 12 16 -3 34.27 6.18 -12 16 3 33.98 5.62 12 16 -3 38.20 6.65 12 -16 -3 35.36 2.38 12 16 -2 13.38 4.10 -12 16 2 10.94 3.71 12 16 -2 11.07 3.67 12 -16 -2 13.57 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8 1.77 1.64 13 11 -8 6.33 1.79 13 11 -8 4.27 2.13 -13 11 8 1.09 1.16 13 -11 -8 0.71 0.72 -13 11 7 626.08 23.30 13 11 -7 666.55 9.39 13 11 -7 647.90 24.99 13 -11 -7 673.71 8.20 -13 11 6 313.89 13.77 13 11 -6 345.24 16.66 -13 11 6 332.90 14.66 13 11 -6 314.13 16.10 13 -11 -6 286.85 10.09 -13 11 5 195.20 7.93 13 11 -5 201.84 9.81 -13 11 5 179.04 10.85 13 11 -5 185.28 9.12 13 -11 -5 172.03 3.22 -13 11 4 211.30 8.54 13 11 -4 217.55 10.30 -13 11 4 188.75 10.90 13 11 -4 222.87 10.47 13 -11 -4 210.16 8.59 -13 11 3 168.20 8.11 13 11 -3 168.44 9.25 -13 11 3 143.22 11.63 13 11 -3 158.95 8.70 13 -11 -3 162.15 8.35 -13 11 2 13.49 2.05 13 11 -2 13.96 3.61 -13 11 2 16.62 4.11 13 11 -2 19.95 4.02 13 -11 -2 11.65 1.91 -13 11 1 596.34 18.53 13 11 -1 573.30 21.28 13 11 -1 630.24 21.76 13 -11 -1 546.32 17.43 -13 11 0 491.61 15.21 -13 11 0 395.46 19.38 13 11 0 485.70 17.23 13 11 0 455.97 19.81 13 -11 0 444.25 14.80 -13 11 -1 520.19 20.36 -13 11 -1 639.77 19.79 13 11 1 652.02 23.76 13 11 1 654.89 21.20 -13 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22 149.10 6.07 20 12 -22 144.26 5.95 20 -12 -22 157.80 7.28 -20 -12 22 156.88 6.40 -20 12 21 1.57 1.61 20 12 -21 5.71 1.52 20 -12 -21 7.92 2.02 -20 -12 21 5.47 2.23 -20 12 20 3.12 1.31 20 12 -20 10.06 3.10 20 -12 -20 10.87 2.63 -20 -12 20 11.81 3.67 -20 12 19 84.87 4.40 20 12 -19 94.56 4.21 20 -12 -19 100.59 4.32 -20 -12 19 97.04 3.46 -20 12 18 51.08 7.41 20 12 -18 62.86 2.45 20 12 -18 57.11 4.01 20 -12 -18 70.02 5.43 -20 12 17 82.26 5.38 20 12 -17 63.74 5.55 20 12 -17 80.72 10.36 20 -12 -17 74.59 6.34 -20 12 16 413.94 14.34 20 12 -16 421.95 14.57 20 12 -16 413.46 14.69 20 -12 -16 435.49 17.48 20 12 -15 36.32 7.38 20 12 -15 33.94 5.75 20 -12 -15 36.88 5.29 20 12 -14 31.64 6.65 20 12 -14 22.40 5.81 20 -12 -14 30.57 5.69 -20 12 13 249.65 9.81 20 12 -13 254.13 9.97 20 12 -13 253.41 11.46 20 -12 -13 253.31 12.11 20 12 -12 31.42 2.49 20 12 -12 28.59 5.44 -20 12 11 29.07 1.97 20 12 -11 22.85 4.43 20 12 -11 32.81 6.50 -20 12 10 291.54 9.54 20 12 -10 320.84 9.52 -20 12 10 330.35 10.39 20 12 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2 -24 2.45 1.36 -22 2 -24 3.54 1.19 22 2 24 0.70 0.98 22 2 24 2.95 1.48 -22 -2 -24 2.58 1.96 22 -2 24 -0.45 0.93 -22 2 -25 -0.08 0.73 -22 2 -25 1.14 1.33 22 2 25 -0.48 1.04 22 2 25 -0.23 0.97 -22 -2 -25 0.63 0.82 22 -2 25 0.00 0.66 22 2 26 7.56 1.99 -22 2 -26 6.11 3.05 22 2 26 6.03 2.19 -22 -2 -26 6.67 3.50 22 -2 26 5.86 1.93 22 2 27 64.41 3.08 -22 2 -27 56.66 4.52 22 2 27 59.11 2.49 22 -2 27 58.63 2.61 -22 -2 -27 58.95 3.45 22 -2 27 49.94 2.10 22 2 28 18.72 2.36 -22 2 -28 12.39 3.68 22 2 28 14.27 3.06 22 -2 28 17.15 1.78 -22 -2 -28 17.11 3.42 22 -2 28 17.17 1.65 -22 2 -29 10.91 6.33 22 2 29 22.18 2.06 22 2 29 17.25 3.42 22 -2 29 20.24 2.53 22 2 30 6.00 1.36 -22 -4 36 3.13 1.40 -22 4 35 -0.22 0.87 22 -4 -35 -1.22 1.37 -22 -4 35 -0.75 0.74 -22 4 34 9.22 2.27 22 -4 -34 4.28 2.24 -22 -4 34 5.77 1.39 -22 4 33 0.43 1.04 22 -4 -33 1.04 1.73 -22 -4 33 0.21 0.75 -22 4 32 251.44 8.63 22 -4 -32 251.25 10.50 -22 -4 32 235.13 7.67 -22 4 31 5.31 1.97 22 -4 -31 3.97 1.83 -22 -4 31 2.65 1.21 -22 4 30 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475.04 14.67 25 7 -11 432.62 14.47 -25 7 11 408.37 13.16 -25 -7 11 425.01 13.48 25 7 -10 205.98 7.78 -25 7 10 190.47 7.58 25 7 -10 175.46 7.36 -25 7 10 172.65 7.61 -25 -7 10 175.07 6.58 25 -7 -10 160.55 5.62 25 7 -9 527.05 13.56 -25 7 9 541.62 14.09 25 7 -9 572.46 15.46 -25 7 9 517.01 13.66 -25 -7 9 536.40 13.83 25 -7 -9 580.30 14.54 -25 7 8 16.25 2.03 25 7 -8 12.05 1.68 25 7 -8 14.63 3.69 25 -7 -8 12.47 1.38 25 7 -7 678.16 12.88 -25 7 7 678.73 13.36 25 7 -7 653.23 14.26 -25 7 7 669.74 14.74 -25 -7 7 693.07 14.09 25 -7 -7 661.19 12.58 25 7 -6 361.54 11.92 -25 7 6 386.82 11.93 25 7 -6 342.89 14.23 -25 7 6 347.79 13.38 -25 -7 6 365.52 12.81 25 -7 -6 332.73 11.60 25 7 -5 308.33 10.42 -25 7 5 341.65 11.77 25 7 -5 356.58 13.20 -25 7 5 321.97 12.40 -25 -7 5 326.98 11.14 25 -7 -5 308.60 10.55 25 7 -4 202.83 7.68 -25 7 4 190.01 9.16 25 7 -4 196.24 8.07 -25 7 4 194.35 8.17 -25 -7 4 205.12 8.89 25 -7 -4 187.66 6.66 25 7 -3 369.11 12.29 -25 7 3 396.64 12.01 25 7 -3 385.68 11.20 -25 7 3 381.18 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773.56 21.39 -25 7 -6 813.60 19.21 25 7 6 902.30 23.45 25 7 6 817.23 18.06 -25 -7 -6 800.66 22.20 25 -7 6 747.85 17.05 -25 7 -7 37.89 4.30 -25 7 -7 32.79 2.03 25 7 7 34.03 9.29 25 7 7 30.20 1.32 -25 -7 -7 29.38 3.89 25 -7 7 31.11 3.72 -25 7 -8 7.39 2.04 -25 7 -8 7.66 2.02 25 7 8 3.49 2.59 25 7 8 5.47 0.98 -25 -7 -8 8.88 2.26 25 -7 8 10.94 2.14 -25 7 -9 53.52 5.56 -25 7 -9 53.98 2.72 25 7 9 47.86 4.72 25 7 9 49.28 1.57 -25 -7 -9 61.12 7.12 25 -7 9 56.35 2.79 -25 7 -10 0.31 0.88 -25 7 -10 2.00 1.36 25 7 10 0.34 1.07 25 7 10 0.95 0.54 -25 -7 -10 1.44 1.03 25 -7 10 0.85 1.08 -25 7 -11 239.50 11.26 -25 7 -11 239.70 10.72 25 7 11 238.79 10.21 25 7 11 257.52 10.58 -25 -7 -11 283.58 9.51 25 -7 11 248.67 10.34 -25 7 -12 252.10 8.67 -25 7 -12 268.23 8.38 25 7 12 282.64 9.37 25 7 12 289.16 8.37 -25 -7 -12 282.25 12.07 25 -7 12 260.25 7.86 -25 7 -13 16.94 5.08 -25 7 -13 16.36 4.03 25 7 13 14.57 4.79 25 7 13 13.12 1.41 -25 -7 -13 17.22 2.58 25 -7 13 15.01 2.37 -25 7 -14 2.39 1.46 -25 7 -14 2.25 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20 2.01 0.89 25 9 -20 4.49 1.15 25 9 -20 3.82 1.38 25 -9 -20 5.54 1.30 -25 9 19 18.66 1.99 25 9 -19 16.28 2.89 25 9 -19 20.06 3.59 25 -9 -19 17.13 3.08 -25 9 18 105.69 4.34 25 9 -18 109.99 4.00 25 9 -18 109.68 4.42 25 -9 -18 117.42 5.27 25 9 -17 137.88 7.50 25 9 -17 141.71 5.16 25 -9 -17 143.02 6.77 25 9 -16 61.99 6.47 25 9 -16 67.24 4.34 25 -9 -16 64.33 4.04 -25 9 15 51.96 3.04 25 9 -15 55.55 2.80 25 9 -15 60.56 3.69 25 -9 -15 62.84 4.11 -25 9 14 10.04 2.25 25 9 -14 5.91 1.65 25 9 -14 9.31 2.05 25 -9 -14 7.97 1.73 -25 9 13 26.34 2.91 25 9 -13 28.83 2.22 -25 9 13 30.44 1.99 25 9 -13 29.64 4.27 -25 9 12 79.38 3.29 25 9 -12 80.29 3.13 25 9 -12 76.02 4.20 -25 9 11 122.80 4.78 25 9 -11 121.92 5.04 -25 9 11 113.49 6.13 25 9 -11 121.35 5.14 -25 9 10 84.10 4.16 25 9 -10 71.59 4.42 -25 9 10 70.19 4.51 25 9 -10 73.12 5.18 -25 9 9 5.80 1.56 25 9 -9 5.36 1.29 -25 9 9 4.64 1.51 25 9 -9 6.57 2.21 25 -9 -9 5.08 1.10 -25 9 8 4.09 1.45 25 9 -8 5.54 1.62 -25 9 8 3.06 1.54 25 9 -8 5.46 2.42 25 -9 -8 1.25 0.46 25 9 -7 179.36 7.55 -25 9 7 173.21 2.76 25 9 -7 198.21 9.16 -25 9 7 174.20 3.92 -25 -9 7 180.20 7.78 25 -9 -7 188.85 7.53 25 9 -6 21.01 2.16 -25 9 6 25.55 1.76 25 9 -6 23.30 6.58 -25 9 6 32.18 2.81 -25 -9 6 21.16 1.90 25 -9 -6 18.54 1.22 25 9 -5 126.16 5.72 -25 9 5 129.04 7.10 25 9 -5 127.97 6.95 -25 9 5 138.00 6.90 -25 -9 5 129.36 6.17 25 -9 -5 121.07 5.20 25 9 -4 247.81 8.97 -25 9 4 296.01 12.41 25 9 -4 257.12 10.23 -25 9 4 277.91 11.17 -25 -9 4 267.35 9.27 25 -9 -4 257.01 8.77 25 9 -3 116.82 5.60 -25 9 3 124.87 5.38 25 9 -3 116.11 5.79 -25 9 3 114.91 7.15 -25 -9 3 111.44 6.12 -25 9 2 3.74 1.76 -25 9 2 4.72 1.53 25 9 -2 3.22 2.13 25 9 -2 2.95 0.92 -25 -9 2 3.93 1.23 25 -9 -2 1.42 0.73 -25 9 1 74.14 4.26 -25 9 1 72.54 3.81 25 9 -1 72.18 4.46 25 9 -1 63.85 4.03 -25 -9 1 73.31 3.94 25 -9 -1 77.62 3.55 -25 9 0 0.96 1.59 -25 9 0 1.14 0.80 25 9 0 1.21 1.55 25 9 0 0.62 0.44 -25 -9 0 0.33 0.43 25 -9 0 1.32 0.78 -25 9 -1 121.11 6.18 -25 9 -1 122.17 6.25 25 9 1 122.86 6.10 25 9 1 112.85 5.11 -25 -9 -1 113.02 5.84 25 -9 1 107.23 2.68 -25 9 -2 349.78 15.56 -25 9 -2 359.02 14.79 25 9 2 338.84 15.96 25 9 2 342.83 14.08 -25 -9 -2 322.25 13.73 25 -9 2 303.05 12.68 -25 9 -3 62.99 5.25 -25 9 -3 61.85 2.08 25 9 3 66.46 3.95 25 9 3 53.71 2.47 -25 -9 -3 61.25 2.97 25 -9 3 59.84 1.94 -25 9 -4 44.43 4.48 -25 9 -4 38.26 1.43 25 9 4 40.57 5.04 25 9 4 36.51 2.04 -25 -9 -4 38.18 4.04 25 -9 4 43.61 2.28 -25 9 -5 53.54 4.69 -25 9 -5 50.97 1.75 25 9 5 53.60 6.51 25 9 5 51.09 1.58 -25 -9 -5 54.72 2.52 25 -9 5 57.14 1.96 -25 9 -6 2.69 1.41 -25 9 -6 1.02 0.69 25 9 6 -0.46 1.35 25 9 6 1.32 0.63 -25 -9 -6 1.46 0.81 25 -9 6 0.58 0.44 -25 9 -7 83.57 3.37 -25 9 -7 80.15 2.57 25 9 7 79.52 3.43 25 9 7 80.68 2.11 -25 -9 -7 83.30 2.85 25 -9 7 75.44 3.30 -25 9 -8 90.57 6.17 -25 9 -8 90.29 5.50 25 9 8 91.89 6.19 25 9 8 94.52 5.41 -25 -9 -8 90.76 5.53 25 -9 8 86.51 5.16 -25 9 -9 50.36 4.48 -25 9 -9 50.70 1.85 25 9 9 49.82 4.75 25 9 9 49.22 1.65 -25 -9 -9 52.56 5.10 25 -9 9 46.16 2.04 -25 9 -10 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7.71 -30 8 6 1011.18 24.16 -30 8 6 1046.99 23.48 30 8 -6 1034.94 24.00 -30 -8 6 1086.08 24.42 30 -8 -6 1079.58 23.82 -30 8 5 87.99 4.09 -30 8 5 73.87 5.90 30 8 -5 51.97 4.22 -30 8 4 8.95 2.16 -30 8 4 9.51 2.06 30 8 -4 7.08 2.79 -30 -8 4 6.51 1.85 30 -8 -4 3.37 1.36 -30 8 3 442.39 14.97 -30 8 3 464.11 14.95 30 8 -3 456.93 15.08 -30 -8 3 471.35 14.97 30 -8 -3 468.79 14.47 -30 8 2 0.47 0.87 -30 8 2 0.76 0.67 30 8 -2 -0.27 2.64 30 -8 -2 -0.16 0.47 -30 8 1 70.34 5.87 -30 8 1 75.50 4.27 30 8 -1 63.16 4.07 -30 -8 1 73.53 5.28 30 -8 -1 63.84 2.65 -30 8 0 640.66 20.47 -30 8 0 632.11 18.19 -30 -8 0 616.19 18.80 30 -8 0 638.91 18.29 -30 8 -1 53.65 5.97 30 -8 1 21.48 1.50 -30 8 -2 11.43 3.20 -30 8 -2 12.75 2.87 30 8 2 12.39 3.38 -30 -8 -2 12.41 2.82 30 -8 2 9.78 1.25 -30 8 -3 43.95 3.99 -30 8 -3 43.49 3.41 30 8 3 47.84 5.36 -30 -8 -3 45.92 2.30 30 -8 3 48.22 2.10 -30 8 -4 15.26 3.95 -30 8 -4 15.23 4.47 30 8 4 15.15 2.37 -30 -8 -4 17.82 3.13 30 -8 4 15.13 1.54 -30 8 -5 108.76 6.08 -30 8 -5 105.91 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0.00 7 11 28 0.21 0.00 9 11 28 0.15 0.00 -34 12 28 -0.73 0.00 -32 12 28 -0.19 0.00 -4 12 28 0.83 0.00 -2 12 28 0.63 0.00 0 12 28 -0.42 0.00 2 12 28 -0.39 0.00 4 12 28 0.50 0.00 -27 13 28 0.35 0.00 -25 13 28 0.62 0.00 -23 13 28 0.61 0.00 -21 13 28 0.48 0.00 -19 13 28 0.44 0.00 -17 13 28 0.56 0.00 -11 13 28 -0.78 0.00 -9 13 28 -0.17 0.00 -7 13 28 0.43 0.00 -5 13 28 0.16 0.00 -3 13 28 0.01 0.00 25 1 29 -0.52 0.00 -54 2 29 0.28 0.00 24 2 29 0.71 0.00 -55 3 29 0.18 0.00 -53 3 29 -0.84 0.00 -51 3 29 -1.76 0.00 25 3 29 0.32 0.00 -54 4 29 0.26 0.00 -52 4 29 1.33 0.00 -50 4 29 1.46 0.00 24 4 29 -0.20 0.00 -53 5 29 -0.32 0.00 -51 5 29 -1.20 0.00 -49 5 29 -1.11 0.00 -47 5 29 0.39 0.00 23 5 29 -0.64 0.00 -50 6 29 1.49 0.00 -48 6 29 1.73 0.00 -46 6 29 0.21 0.00 20 6 29 -1.26 0.00 -49 7 29 -1.21 0.00 -47 7 29 -1.05 0.00 -45 7 29 0.18 0.00 -43 7 29 0.34 0.00 17 7 29 -0.10 0.00 19 7 29 0.32 0.00 -46 8 29 -0.30 0.00 -44 8 29 -0.59 0.00 14 8 29 0.32 0.00 16 8 29 0.28 0.00 -43 9 29 0.14 0.00 9 9 29 0.21 0.00 11 9 29 -0.12 0.00 13 9 29 -0.05 0.00 -40 10 29 0.39 0.00 6 10 29 -0.59 0.00 8 10 29 -0.67 0.00 10 10 29 -0.10 0.00 -37 11 29 -0.91 0.00 -35 11 29 0.04 0.00 -33 11 29 0.60 0.00 -31 11 29 0.22 0.00 -29 11 29 0.20 0.00 -1 11 29 -0.15 0.00 1 11 29 0.30 0.00 3 11 29 0.52 0.00 5 11 29 0.50 0.00 7 11 29 0.47 0.00 -30 12 29 0.72 0.00 -28 12 29 0.77 0.00 -8 12 29 0.18 0.00 -6 12 29 0.35 0.00 -4 12 29 0.40 0.00 -2 12 29 0.32 0.00 0 12 29 0.09 0.00 -17 13 29 0.51 0.00 -15 13 29 0.58 0.00 -54 0 30 -0.61 0.00 22 0 30 -0.63 0.00 23 1 30 0.32 0.00 -54 2 30 -0.98 0.00 -53 3 30 0.44 0.00 -51 3 30 0.20 0.00 -49 3 30 -0.10 0.00 -52 4 30 -0.14 0.00 -50 4 30 0.10 0.00 -48 4 30 0.57 0.00 -51 5 30 0.43 0.00 -49 5 30 0.25 0.00 -47 5 30 -0.16 0.00 -45 5 30 -0.11 0.00 17 5 30 -1.42 0.00 19 5 30 -0.66 0.00 -50 6 30 -0.71 0.00 -48 6 30 -0.77 0.00 -46 6 30 -0.64 0.00 -44 6 30 -1.06 0.00 16 6 30 -0.01 0.00 18 6 30 0.36 0.00 -47 7 30 0.36 0.00 -45 7 30 0.32 0.00 -43 7 30 1.57 0.00 13 7 30 0.60 0.00 15 7 30 1.18 0.00 -44 8 30 0.53 0.00 -42 8 30 -1.07 0.00 10 8 30 0.77 0.00 12 8 30 0.41 0.00 14 8 30 -0.11 0.00 -41 9 30 0.92 0.00 7 9 30 -0.65 0.00 9 9 30 -0.14 0.00 11 9 30 0.29 0.00 -38 10 30 0.43 0.00 -36 10 30 0.74 0.00 -34 10 30 0.41 0.00 -32 10 30 0.36 0.00 -30 10 30 0.18 0.00 2 10 30 0.48 0.00 4 10 30 0.39 0.00 6 10 30 0.42 0.00 -33 11 30 0.89 0.00 -31 11 30 1.15 0.00 -29 11 30 1.29 0.00 -27 11 30 1.34 0.00 -5 11 30 0.27 0.00 -3 11 30 0.41 0.00 -1 11 30 -0.02 0.00 1 11 30 -0.25 0.00 -24 12 30 -0.01 0.00 -22 12 30 0.11 0.00 -20 12 30 0.07 0.00 -18 12 30 0.41 0.00 -14 12 30 1.06 0.00 -12 12 30 -0.07 0.00 -10 12 30 -0.65 0.00 -8 12 30 -0.11 0.00 -6 12 30 0.12 0.00 -53 1 31 -0.77 0.00 -52 2 31 -0.19 0.00 -50 2 31 -0.64 0.00 20 2 31 -0.01 0.00 -51 3 31 0.22 0.00 -49 3 31 -0.42 0.00 -47 3 31 -1.36 0.00 -39 3 31 -0.23 0.00 19 3 31 -0.83 0.00 -50 4 31 0.61 0.00 -48 4 31 1.12 0.00 -46 4 31 0.98 0.00 16 4 31 -1.49 0.00 18 4 31 -0.39 0.00 -49 5 31 -0.80 0.00 -47 5 31 -1.18 0.00 -45 5 31 -1.03 0.00 -43 5 31 0.28 0.00 15 5 31 0.99 0.00 17 5 31 1.30 0.00 -48 6 31 0.11 0.00 -46 6 31 1.34 0.00 -44 6 31 1.53 0.00 -42 6 31 -0.04 0.00 12 6 31 1.37 0.00 14 6 31 1.12 0.00 -45 7 31 -0.51 0.00 -43 7 31 -0.51 0.00 -41 7 31 0.31 0.00 11 7 31 0.32 0.00 13 7 31 0.11 0.00 -42 8 31 -0.48 0.00 8 8 31 0.56 0.00 10 8 31 0.11 0.00 -39 9 31 0.02 0.00 -37 9 31 0.20 0.00 3 9 31 0.66 0.00 5 9 31 0.04 0.00 7 9 31 -0.57 0.00 -34 10 31 1.44 0.00 -32 10 31 1.25 0.00 -30 10 31 0.47 0.00 -28 10 31 -0.17 0.00 -26 10 31 -0.69 0.00 -24 10 31 -1.21 0.00 -22 10 31 -1.44 0.00 -2 10 31 -0.10 0.00 0 10 31 0.51 0.00 2 10 31 0.52 0.00 -27 11 31 0.32 0.00 -25 11 31 0.12 0.00 -23 11 31 0.33 0.00 -21 11 31 0.64 0.00 -11 11 31 -0.15 0.00 -9 11 31 -0.39 0.00 -7 11 31 -0.58 0.00 -5 11 31 -0.35 0.00 -50 0 32 -1.11 0.00 18 0 32 -0.27 0.00 -51 1 32 1.12 0.00 17 1 32 0.56 0.00 -50 2 32 -0.91 0.00 -48 2 32 0.26 0.00 16 2 32 -0.76 0.00 -49 3 32 -0.19 0.00 -47 3 32 -0.78 0.00 -45 3 32 -0.43 0.00 -39 3 32 -0.52 0.00 -48 4 32 0.12 0.00 -46 4 32 0.11 0.00 -44 4 32 0.12 0.00 14 4 32 1.17 0.00 -47 5 32 0.62 0.00 -45 5 32 0.48 0.00 -43 5 32 -0.21 0.00 -41 5 32 -0.87 0.00 13 5 32 0.99 0.00 -44 6 32 -1.04 0.00 -42 6 32 -0.75 0.00 -40 6 32 -0.63 0.00 10 6 32 0.15 0.00 12 6 32 -0.82 0.00 -43 7 32 0.84 0.00 -41 7 32 0.51 0.00 7 7 32 -0.11 0.00 9 7 32 -0.21 0.00 -40 8 32 0.47 0.00 4 8 32 -0.24 0.00 6 8 32 -0.32 0.00 -35 9 32 -0.03 0.00 -33 9 32 -0.36 0.00 -31 9 32 -0.48 0.00 -29 9 32 -1.07 0.00 -27 9 32 -1.46 0.00 -25 9 32 -0.87 0.00 -23 9 32 -0.18 0.00 -1 9 32 1.51 0.00 1 9 32 0.83 0.00 3 9 32 -0.32 0.00 -30 10 32 0.31 0.00 -28 10 32 0.50 0.00 -26 10 32 0.43 0.00 -24 10 32 -0.01 0.00 -22 10 32 0.12 0.00 -6 10 32 -0.46 0.00 -4 10 32 -0.52 0.00 -49 1 33 -0.28 0.00 13 1 33 0.60 0.00 -48 2 33 0.21 0.00 -46 2 33 -0.41 0.00 -44 2 33 -0.05 0.00 14 2 33 -0.32 0.00 -47 3 33 -0.27 0.00 -45 3 33 0.06 0.00 -43 3 33 -0.25 0.00 13 3 33 1.11 0.00 -46 4 33 0.37 0.00 -44 4 33 0.18 0.00 -42 4 33 0.33 0.00 -40 4 33 0.06 0.00 12 4 33 -0.10 0.00 -45 5 33 -0.76 0.00 -43 5 33 -0.96 0.00 -41 5 33 -0.94 0.00 -39 5 33 -0.04 0.00 9 5 33 -0.82 0.00 -42 6 33 0.75 0.00 -40 6 33 0.33 0.00 8 6 33 -0.24 0.00 -39 7 33 0.51 0.00 5 7 33 -0.99 0.00 -36 8 33 0.20 0.00 -34 8 33 0.06 0.00 -32 8 33 -0.75 0.00 -30 8 33 -0.85 0.00 -28 8 33 -0.24 0.00 -26 8 33 -0.15 0.00 -24 8 33 -0.22 0.00 -20 8 33 1.33 0.00 0 8 33 0.20 0.00 2 8 33 -0.58 0.00 -31 9 33 0.43 0.00 -29 9 33 0.09 0.00 -27 9 33 -0.17 0.00 -25 9 33 0.18 0.00 -23 9 33 0.56 0.00 -13 9 33 -0.92 0.00 -5 9 33 -0.54 0.00 -3 9 33 -0.47 0.00 -20 10 33 -0.81 0.00 -18 10 33 -0.64 0.00 -16 10 33 -0.44 0.00 -14 10 33 0.16 0.00 -46 0 34 -1.22 0.00 -38 0 34 0.15 0.00 8 0 34 1.57 0.00 10 0 34 1.48 0.00 -45 1 34 0.74 0.00 9 1 34 -0.94 0.00 11 1 34 0.10 0.00 -46 2 34 -0.40 0.00 -44 2 34 0.86 0.00 -42 2 34 1.58 0.00 10 2 34 -0.11 0.00 -45 3 34 -0.31 0.00 -43 3 34 -0.99 0.00 -41 3 34 -0.32 0.00 -39 3 34 1.12 0.00 5 3 34 1.19 0.00 7 3 34 0.37 0.00 9 3 34 0.19 0.00 -42 4 34 0.13 0.00 -40 4 34 -0.29 0.00 -38 4 34 -0.38 0.00 0 4 34 0.91 0.00 2 4 34 -0.35 0.00 4 4 34 -0.71 0.00 6 4 34 -0.52 0.00 8 4 34 -0.94 0.00 -41 5 34 -0.05 0.00 -39 5 34 -0.11 0.00 -3 5 34 -0.17 0.00 -1 5 34 -0.03 0.00 1 5 34 0.45 0.00 5 5 34 -0.07 0.00 -38 6 34 -0.93 0.00 -8 6 34 0.12 0.00 -6 6 34 -0.40 0.00 -4 6 34 -0.90 0.00 -2 6 34 -1.00 0.00 2 6 34 -0.61 0.00 4 6 34 -0.17 0.00 -35 7 34 -0.36 0.00 -33 7 34 -0.64 0.00 -31 7 34 -0.65 0.00 -29 7 34 -0.66 0.00 -27 7 34 -0.36 0.00 -25 7 34 0.42 0.00 -15 7 34 -0.21 0.00 -13 7 34 -0.08 0.00 -9 7 34 0.81 0.00 -7 7 34 1.49 0.00 -5 7 34 1.49 0.00 -3 7 34 0.55 0.00 -1 7 34 -0.77 0.00 1 7 34 -1.54 0.00 -30 8 34 0.32 0.00 -28 8 34 0.05 0.00 -26 8 34 0.17 0.00 -24 8 34 0.20 0.00 -18 8 34 -0.97 0.00 -14 8 34 -1.21 0.00 -12 8 34 -0.45 0.00 -10 8 34 0.36 0.00 -8 8 34 0.36 0.00 -6 8 34 0.03 0.00 -4 8 34 0.13 0.00 -23 9 34 -0.76 0.00 -21 9 34 -0.26 0.00 -19 9 34 0.19 0.00 -17 9 34 0.54 0.00 -15 9 34 1.06 0.00 -13 9 34 1.02 0.00 -43 1 35 -0.13 0.00 -41 1 35 -0.18 0.00 5 1 35 -1.21 0.00 7 1 35 -1.26 0.00 -42 2 35 0.33 0.00 -40 2 35 0.08 0.00 -38 2 35 -0.23 0.00 6 2 35 0.36 0.00 -41 3 35 0.25 0.00 -39 3 35 0.53 0.00 -37 3 35 0.51 0.00 -3 3 35 -0.04 0.00 -1 3 35 -0.58 0.00 1 3 35 -0.53 0.00 3 3 35 -0.50 0.00 5 3 35 -0.55 0.00 -40 4 35 -0.57 0.00 -38 4 35 -0.09 0.00 -6 4 35 0.08 0.00 -4 4 35 -0.03 0.00 -2 4 35 -0.08 0.00 0 4 35 0.05 0.00 2 4 35 0.27 0.00 4 4 35 0.28 0.00 -37 5 35 -0.63 0.00 -9 5 35 0.06 0.00 -7 5 35 -0.44 0.00 -5 5 35 -0.72 0.00 -3 5 35 -0.50 0.00 -1 5 35 -0.21 0.00 1 5 35 -0.20 0.00 -34 6 35 -1.29 0.00 -32 6 35 -0.83 0.00 -30 6 35 -0.11 0.00 -28 6 35 0.23 0.00 -26 6 35 0.69 0.00 -12 6 35 -0.07 0.00 -10 6 35 0.44 0.00 -8 6 35 0.36 0.00 -6 6 35 -0.05 0.00 -4 6 35 -0.63 0.00 -2 6 35 -1.19 0.00 -29 7 35 -0.03 0.00 -27 7 35 0.31 0.00 -25 7 35 -0.24 0.00 -23 7 35 -0.82 0.00 -15 7 35 -0.10 0.00 -13 7 35 0.54 0.00 -11 7 35 0.60 0.00 -9 7 35 0.65 0.00 -7 7 35 0.75 0.00 -20 8 35 0.17 0.00 -18 8 35 0.49 0.00 -16 8 35 0.57 0.00 -40 0 36 0.35 0.00 -38 0 36 1.40 0.00 0 0 36 -0.70 0.00 2 0 36 -1.49 0.00 -39 1 36 -0.97 0.00 -37 1 36 -1.12 0.00 1 1 36 0.34 0.00 -38 2 36 0.99 0.00 -36 2 36 0.12 0.00 0 2 36 -0.38 0.00 -37 3 36 0.10 0.00 -35 3 36 1.23 0.00 -11 3 36 0.26 0.00 -9 3 36 0.34 0.00 -7 3 36 -0.32 0.00 -5 3 36 -0.93 0.00 -3 3 36 -0.29 0.00 -1 3 36 0.59 0.00 -36 4 36 -0.26 0.00 -30 4 36 0.35 0.00 -14 4 36 1.22 0.00 -12 4 36 0.82 0.00 -10 4 36 -0.29 0.00 -8 4 36 -0.92 0.00 -6 4 36 -0.33 0.00 -4 4 36 0.15 0.00 -2 4 36 -0.20 0.00 -33 5 36 -0.28 0.00 -31 5 36 -0.44 0.00 -29 5 36 0.23 0.00 -27 5 36 1.32 0.00 -17 5 36 -0.35 0.00 -15 5 36 -0.88 0.00 -13 5 36 -1.16 0.00 -11 5 36 -0.75 0.00 -9 5 36 0.07 0.00 -7 5 36 0.11 0.00 -5 5 36 -0.67 0.00 -28 6 36 -0.23 0.00 -26 6 36 -0.79 0.00 -24 6 36 -0.75 0.00 -20 6 36 -0.96 0.00 -18 6 36 -0.77 0.00 -16 6 36 -0.09 0.00 -14 6 36 0.60 0.00 -12 6 36 0.80 0.00 -10 6 36 0.35 0.00 -35 1 37 0.15 0.00 -33 1 37 0.87 0.00 -5 1 37 -0.70 0.00 -34 2 37 -0.33 0.00 -32 2 37 -0.95 0.00 -20 2 37 -0.11 0.00 -18 2 37 0.20 0.00 -16 2 37 0.44 0.00 -14 2 37 0.52 0.00 -12 2 37 0.11 0.00 -10 2 37 -0.62 0.00 -8 2 37 -0.68 0.00 -6 2 37 0.01 0.00 -31 3 37 0.33 0.00 -29 3 37 0.17 0.00 -27 3 37 -0.09 0.00 -21 3 37 1.02 0.00 -19 3 37 1.30 0.00 -17 3 37 0.96 0.00 -15 3 37 0.16 0.00 -13 3 37 -0.60 0.00 -11 3 37 -0.75 0.00 -9 3 37 -0.37 0.00 -7 3 37 -0.10 0.00 -28 4 37 1.17 0.00 -26 4 37 1.47 0.00 -22 4 37 0.49 0.00 -20 4 37 -0.73 0.00 -18 4 37 -1.40 0.00 -16 4 37 -1.25 0.00 -14 4 37 -0.69 0.00 -12 4 37 -0.15 0.00 -10 4 37 0.13 0.00 -21 5 37 -0.69 0.00 -19 5 37 -0.10 0.00 -17 5 37 0.03 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 150216) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.453 0.804 0.075 68 18 ' ' 2 0.953 0.304 0.075 68 18 ' ' 3 0.117 0.598 0.230 29 6 ' ' 4 0.617 0.098 0.230 29 6 ' ' 5 0.383 0.098 0.270 29 6 ' ' 6 0.883 0.598 0.270 29 6 ' ' 7 0.047 0.304 0.425 68 18 ' ' 8 0.547 0.804 0.425 68 18 ' ' 9 0.453 0.196 0.575 68 18 ' ' 10 0.953 0.696 0.575 68 18 ' ' 11 0.117 0.402 0.730 29 6 ' ' 12 0.617 0.902 0.730 29 6 ' ' 13 0.383 0.902 0.770 29 6 ' ' 14 0.883 0.402 0.770 29 6 ' ' 15 0.047 0.696 0.924 68 18 ' ' 16 0.547 0.196 0.924 68 18 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 2 0 0 0.931 4 0 0 1.862 6 0 0 2.794 18 0 0 8.409 1 1 0 1.552 6 4 0 6.560 12 4 0 8.167 -7 1 1 3.449 -3 1 1 2.029 -1 1 1 1.684 1 1 1 1.813 5 1 1 3.065 9 3 1 6.333 -20 0 2 8.997 -16 0 2 7.151 -4 0 2 2.068 -2 0 2 1.605 0 0 2 1.616 2 0 2 2.093 14 0 2 7.187 -7 3 2 5.466 5 3 2 5.485 -10 4 2 7.424 8 4 2 7.445 -8 0 4 4.139 4 0 4 4.189 10 0 4 6.426 -2 4 4 6.690 10 4 4 8.761 -3 1 5 4.136 -6 0 6 4.821 0 0 6 4.853 -12 4 6 8.607 6 4 6 8.661 -10 0 8 6.755 -4 0 8 6.179 2 0 8 6.816 -4 2 8 6.856 -8 0 10 7.842 -2 0 10 7.875 -6 0 12 9.291 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL shelxl C 2/c R = 0.07 CELL 45.8450 13.7590 26.4170 90.00 107.43 90.00 SPGR C2/c # Solvent Accessible Volume = 767 # Electrons Found in S.A.V. = 190 # Note: Atoms in Void as Cxxx and Qxxx all others C101 0.048 0.326 0.441 ! 4.95 eA-3 C102 0.618 0.092 0.234 ! 4.14 eA-3 C103 0.050 0.267 0.415 ! 2.99 eA-3 C104 0.949 0.389 0.044 ! 2.92 eA-3 Q105 1.000 0.125 0.253 ! 2.57 eA-3 Q106 0.335 0.363 0.418 ! 2.29 eA-3 Q107 0.500 0.375 0.249 ! 2.12 eA-3 Q108 0.165 0.132 0.077 ! 2.08 eA-3 Q109 0.500 0.109 0.251 ! 2.07 eA-3 Q110 0.169 0.370 0.088 ! 1.99 eA-3 Q111 0.344 0.228 0.290 ! 1.54 eA-3 Q112 0.333 0.127 0.415 ! 1.51 eA-3 Q113 0.955 0.085 0.370 ! 1.50 eA-3 Q114 0.012 0.199 0.076 ! 1.44 eA-3 Q115 1.000 0.375 0.256 ! 1.41 eA-3 Q116 0.020 0.290 0.120 ! 1.38 eA-3 Q117 0.059 0.252 0.359 ! 1.24 eA-3 Q118 0.919 0.174 0.071 ! 1.14 eA-3 Q119 0.129 0.276 0.422 ! 1.11 eA-3 Q120 0.999 0.174 0.388 ! 1.11 eA-3 Q121 0.098 0.192 0.357 ! 1.09 eA-3 Q122 0.982 0.214 0.380 ! 1.08 eA-3 Q123 0.335 0.353 0.270 ! 1.07 eA-3 Q124 0.044 0.148 0.086 ! 1.06 eA-3 Q125 0.791 0.340 0.054 ! 1.04 eA-3 Q126 0.656 0.244 0.160 ! 1.02 eA-3 Q127 0.089 0.198 0.387 ! 1.02 eA-3 Q128 0.911 0.301 0.073 ! 1.01 eA-3 Q129 0.180 0.313 0.446 ! 0.96 eA-3 Q130 0.238 0.303 0.438 ! 0.95 eA-3 Q131 0.150 0.197 0.397 ! 0.90 eA-3 Q132 0.784 0.423 0.068 ! 0.89 eA-3 Q133 0.295 0.481 0.398 ! 0.89 eA-3 Q134 0.122 0.200 0.411 ! 0.88 eA-3 Q135 0.125 0.139 0.405 ! 0.85 eA-3 Q136 0.043 0.296 0.122 ! 0.84 eA-3 Q137 0.875 0.264 0.444 ! 0.84 eA-3 Q138 0.119 0.099 0.390 ! 0.83 eA-3 Q139 0.301 0.330 0.228 ! 0.80 eA-3 C140 0.624 0.238 0.069 ! 0.79 eA-3 Q141 0.800 0.251 0.023 ! 0.77 eA-3 Q142 0.541 0.236 0.276 ! 0.76 eA-3 Q143 0.791 0.251 0.396 ! 0.75 eA-3 Q144 0.949 0.157 0.335 ! 0.75 eA-3 Q145 0.159 0.159 0.433 ! 0.75 eA-3 Q146 0.067 0.224 0.113 ! 0.73 eA-3 Q147 0.892 0.252 0.011 ! 0.71 eA-3 Q148 0.460 0.504 0.229 ! 0.70 eA-3 Q149 0.272 0.237 0.453 ! 0.70 eA-3 Q150 0.295 0.293 0.252 ! 0.70 eA-3 Q151 0.622 0.502 0.054 ! 0.69 eA-3 Q152 0.319 0.266 0.275 ! 0.69 eA-3 Q153 0.905 0.225 0.040 ! 0.69 eA-3 Q154 0.013 0.225 0.396 ! 0.69 eA-3 Q155 0.110 0.137 0.376 ! 0.68 eA-3 Q156 0.894 0.284 0.120 ! 0.68 eA-3 Q157 0.204 0.188 0.453 ! 0.68 eA-3 Q158 0.646 0.293 0.217 ! 0.65 eA-3 Q159 0.628 0.033 0.052 ! 0.64 eA-3 Q160 0.011 0.329 0.260 ! 0.64 eA-3 Q161 0.043 0.485 0.272 ! 0.64 eA-3 Q162 0.792 0.495 0.397 ! 0.63 eA-3 Q163 0.232 0.227 0.443 ! 0.61 eA-3 Q164 0.742 0.167 0.019 ! 0.60 eA-3 Q165 0.633 0.199 0.233 ! 0.60 eA-3 Q166 0.961 0.185 0.382 ! 0.60 eA-3 Q167 0.720 0.273 0.274 ! 0.59 eA-3 Q168 0.707 0.273 0.105 ! 0.58 eA-3 Q169 0.930 0.266 0.102 ! 0.58 eA-3 Q170 0.774 0.386 0.040 ! 0.56 eA-3 Q171 0.813 0.376 0.055 ! 0.56 eA-3 Q172 0.122 0.210 0.451 ! 0.55 eA-3 Q173 0.961 0.255 0.242 ! 0.54 eA-3 Q174 0.497 0.376 0.064 ! 0.53 eA-3 Q175 0.308 0.281 0.320 ! 0.50 eA-3 ) ; _shelx_fab_checksum 47040 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 Cd1 Cd 0.32913(2) 0.88575(2) 0.41428(2) 0.03141(6) Uani 1 1 d . . . . . Cd2 Cd 0.33585(2) 0.62546(2) 0.41922(2) 0.03156(6) Uani 1 1 d . . . . . Cd3 Cd 0.500000 0.36670(2) 0.250000 0.03450(8) Uani 1 2 d S T P . . Cd4 Cd 0.500000 0.09841(2) 0.250000 0.03272(8) Uani 1 2 d S T P . . Cl1 Cl 0.29059(2) 0.74344(5) 0.40228(3) 0.03181(14) Uani 1 1 d . . . . . Cl2 Cl 0.37442(2) 0.76752(5) 0.44086(3) 0.02935(13) Uani 1 1 d . . . . . Cl3 Cl 0.45899(2) 0.23178(5) 0.22363(3) 0.03189(14) Uani 1 1 d . . . . . Cl4 Cl 0.32007(5) 1.26851(10) 0.27280(5) 0.0860(5) Uani 1 1 d . . . . . Cl5 Cl 0.46347(4) 0.69686(12) 0.37582(5) 0.0769(4) Uani 1 1 d . . . . . Cl6 Cl 0.37635(11) 0.6930(4) 0.08611(18) 0.0965(15) Uani 0.5 1 d . . P . . Cl7 Cl 0.28662(10) 1.2052(3) 0.53441(14) 0.0950(10) Uani 0.5 1 d . . P . . O1 O 0.31191(16) 1.2778(3) 0.32098(18) 0.121(2) Uani 1 1 d . . . . . O2 O 0.3145(2) 1.1753(5) 0.2570(2) 0.170(3) Uani 1 1 d . . . . . O3 O 0.35104(16) 1.2854(8) 0.2806(3) 0.186(4) Uani 1 1 d . . . . . O4 O 0.3025(2) 1.3294(7) 0.2347(3) 0.208(5) Uani 1 1 d . . . . . O5 O 0.4695(4) 0.6122(10) 0.3885(7) 0.417(13) Uani 1 1 d . . . . . O6 O 0.43661(15) 0.7281(5) 0.3880(3) 0.134(2) Uani 1 1 d . . . . . O7 O 0.46071(17) 0.7107(5) 0.3229(2) 0.138(2) Uani 1 1 d . . . . . O8 O 0.4812(3) 0.7720(14) 0.3973(6) 0.425(14) Uani 1 1 d . . . . . O9 O 0.3905(8) 0.7531(17) 0.1139(10) 0.41(2) Uani 0.5 1 d . . P . . O10 O 0.3906(2) 0.7015(5) 0.0774(4) 0.071(3) Uani 0.5 1 d . . P . . O11 O 0.3740(4) 0.6147(8) 0.0869(5) 0.178(8) Uani 0.5 1 d . . P . . O12 O 0.3800(3) 0.7221(8) 0.0309(4) 0.132(5) Uani 0.5 1 d . . P . . O13 O 0.2942(6) 1.1487(9) 0.5520(5) 0.247(15) Uani 0.5 1 d . . P . . O14 O 0.2797(3) 1.2200(8) 0.4806(5) 0.136(5) Uani 0.5 1 d . . P . . O15 O 0.2912(5) 1.2858(10) 0.5495(6) 0.219(10) Uani 0.5 1 d . . P . . O16 O 0.2858(4) 1.1022(13) 0.5648(6) 0.160(7) Uani 0.5 1 d . . P . . N1 N 0.35770(7) 1.0296(2) 0.43471(12) 0.0402(6) Uani 1 1 d . . . . . N2 N 0.29066(7) 1.0017(2) 0.38429(13) 0.0439(7) Uani 1 1 d . . . . . N3 N 0.33728(6) 0.9250(2) 0.50930(10) 0.0350(5) Uani 1 1 d . . . . . N4 N 0.31994(7) 0.9057(2) 0.31807(11) 0.0399(6) Uani 1 1 d . . . . . N5 N 0.30700(6) 0.4847(2) 0.41617(11) 0.0398(6) Uani 1 1 d . . . . . N6 N 0.37266(6) 0.5074(2) 0.42175(12) 0.0409(6) Uani 1 1 d . . . . . N7 N 0.33199(6) 0.58949(19) 0.51079(10) 0.0318(5) Uani 1 1 d . . . . . N8 N 0.33925(7) 0.6021(2) 0.32747(11) 0.0390(6) Uani 1 1 d . . . . . N9 N 0.46761(7) 0.4972(2) 0.21542(12) 0.0424(6) Uani 1 1 d . . . . . N10 N 0.49978(7) 0.3950(2) 0.34347(12) 0.0389(6) Uani 1 1 d . . . . . N11 N 0.53356(9) -0.0335(3) 0.25885(13) 0.0568(9) Uani 1 1 d . . . . . N12 N 0.49104(7) 0.0683(2) 0.33696(11) 0.0383(6) Uani 1 1 d . . . . . C1 C 0.33452(9) 1.1065(3) 0.43177(16) 0.0450(8) Uani 1 1 d . . . . . H1A H 0.343919 1.170911 0.430523 0.054 Uiso 1 1 calc R U . . . H1B H 0.327978 1.104080 0.464222 0.054 Uiso 1 1 calc R U . . . C2 C 0.30670(9) 1.0952(3) 0.38348(16) 0.0470(8) Uani 1 1 d . . . . . H2A H 0.292407 1.149692 0.382373 0.056 Uiso 1 1 calc R U . . . H2B H 0.313174 1.098492 0.350975 0.056 Uiso 1 1 calc R U . . . C3 C 0.37809(8) 1.0182(3) 0.48903(15) 0.0456(8) Uani 1 1 d . . . . . H3A H 0.386565 1.082718 0.502385 0.055 Uiso 1 1 calc R U . . . H3B H 0.395417 0.975990 0.488171 0.055 Uiso 1 1 calc R U . . . C4 C 0.36285(8) 0.9753(3) 0.52759(14) 0.0396(7) Uani 1 1 d . . . . . C5 C 0.37694(9) 0.9902(3) 0.58235(15) 0.0499(9) Uani 1 1 d . . . . . H5 H 0.395552 1.025595 0.594165 0.060 Uiso 1 1 calc R U . . . C6 C 0.36384(9) 0.9540(3) 0.61798(14) 0.0482(9) Uani 1 1 d . . . . . H6 H 0.373594 0.962231 0.654887 0.058 Uiso 1 1 calc R U . . . C7 C 0.31988(10) 0.8694(3) 0.63497(14) 0.0479(8) Uani 1 1 d . . . . . H7 H 0.328605 0.877555 0.672165 0.057 Uiso 1 1 calc R U . . . C8 C 0.29223(10) 0.8244(3) 0.61585(14) 0.0475(8) Uani 1 1 d . . . . . H8 H 0.281602 0.802750 0.639591 0.057 Uiso 1 1 calc R U . . . C9 C 0.27953(9) 0.8102(3) 0.56096(14) 0.0451(8) Uani 1 1 d . . . . . H9 H 0.260304 0.778640 0.547692 0.054 Uiso 1 1 calc R U . . . C10 C 0.29482(8) 0.8417(3) 0.52612(13) 0.0387(7) Uani 1 1 d . . . . . H10 H 0.286234 0.830332 0.489158 0.046 Uiso 1 1 calc R U . . . C11 C 0.32286(8) 0.8903(2) 0.54488(12) 0.0359(6) Uani 1 1 d . . . . . C12 C 0.33567(8) 0.9040(3) 0.60036(13) 0.0409(7) Uani 1 1 d . . . . . C13 C 0.37579(10) 1.0519(3) 0.39826(18) 0.0539(10) Uani 1 1 d . . . . . H13A H 0.389630 0.997697 0.398151 0.065 Uiso 1 1 calc R U . . . H13B H 0.387754 1.111151 0.410156 0.065 Uiso 1 1 calc R U . . . H13C H 0.361972 1.061743 0.362328 0.065 Uiso 1 1 calc R U . . . C14 C 0.27305(9) 0.9722(3) 0.32998(16) 0.0523(9) Uani 1 1 d . . . . . H14A H 0.259223 1.025895 0.312946 0.063 Uiso 1 1 calc R U . . . H14B H 0.260237 0.915263 0.332012 0.063 Uiso 1 1 calc R U . . . C15 C 0.29311(9) 0.9466(3) 0.29598(14) 0.0448(8) Uani 1 1 d . . . . . C16 C 0.28149(10) 0.9652(3) 0.24106(16) 0.0563(10) Uani 1 1 d . . . . . H16 H 0.262092 0.995268 0.226881 0.068 Uiso 1 1 calc R U . . . C17 C 0.29826(11) 0.9398(3) 0.20878(16) 0.0593(11) Uani 1 1 d . . . . . H17 H 0.290517 0.951215 0.171689 0.071 Uiso 1 1 calc R U . . . C18 C 0.34581(12) 0.8673(3) 0.19935(16) 0.0589(12) Uani 1 1 d . . . . . H18 H 0.338855 0.877071 0.162052 0.071 Uiso 1 1 calc R U . . . C19 C 0.37351(12) 0.8256(3) 0.22156(17) 0.0593(12) Uani 1 1 d . . . . . H19 H 0.385748 0.806883 0.199855 0.071 Uiso 1 1 calc R U . . . C20 C 0.38425(10) 0.8097(3) 0.27727(16) 0.0508(9) Uani 1 1 d . . . . . H20 H 0.403622 0.780280 0.292744 0.061 Uiso 1 1 calc R U . . . C21 C 0.36657(8) 0.8372(3) 0.30877(14) 0.0422(7) Uani 1 1 d . . . . . H21 H 0.373955 0.827159 0.346024 0.051 Uiso 1 1 calc R U . . . C22 C 0.33753(9) 0.8801(3) 0.28623(13) 0.0402(7) Uani 1 1 d . . . . . C23 C 0.32721(10) 0.8963(3) 0.23013(14) 0.0489(9) Uani 1 1 d . . . . . C24 C 0.26985(9) 1.0081(3) 0.41728(18) 0.0560(10) Uani 1 1 d . . . . . H24A H 0.260262 0.944656 0.418077 0.067 Uiso 1 1 calc R U . . . H24B H 0.253995 1.056674 0.402239 0.067 Uiso 1 1 calc R U . . . H24C H 0.281463 1.027113 0.453450 0.067 Uiso 1 1 calc R U . . . C25 C 0.32979(9) 0.4062(3) 0.43414(15) 0.0449(8) Uani 1 1 d . . . . . H25A H 0.319524 0.342370 0.425351 0.054 Uiso 1 1 calc R U . . . H25B H 0.338793 0.409756 0.473146 0.054 Uiso 1 1 calc R U . . . C26 C 0.35521(9) 0.4143(3) 0.40785(15) 0.0459(8) Uani 1 1 d . . . . . H26A H 0.369458 0.358917 0.419237 0.055 Uiso 1 1 calc R U . . . H26B H 0.346150 0.410397 0.368864 0.055 Uiso 1 1 calc R U . . . C27 C 0.28920(8) 0.4969(3) 0.45386(14) 0.0446(8) Uani 1 1 d . . . . . H27A H 0.280840 0.432899 0.459570 0.053 Uiso 1 1 calc R U . . . H27B H 0.271681 0.540373 0.437678 0.053 Uiso 1 1 calc R U . . . C28 C 0.30711(7) 0.5382(2) 0.50717(13) 0.0369(6) Uani 1 1 d . . . . . C29 C 0.29563(8) 0.5205(3) 0.54985(16) 0.0472(8) Uani 1 1 d . . . . . H29 H 0.277581 0.483063 0.544896 0.057 Uiso 1 1 calc R U . . . C30 C 0.31056(9) 0.5574(3) 0.59839(16) 0.0469(8) Uani 1 1 d . . . . . H30 H 0.302641 0.547885 0.627393 0.056 Uiso 1 1 calc R U . . . C31 C 0.35500(8) 0.6476(3) 0.65527(14) 0.0425(7) Uani 1 1 d . . . . . H31 H 0.348027 0.638668 0.685384 0.051 Uiso 1 1 calc R U . . . C32 C 0.38144(8) 0.6966(3) 0.66016(13) 0.0429(7) Uani 1 1 d . . . . . H32 H 0.393069 0.720764 0.693848 0.051 Uiso 1 1 calc R U . . . C33 C 0.39169(8) 0.7117(3) 0.61568(13) 0.0411(7) Uani 1 1 d . . . . . H33 H 0.410123 0.746543 0.619642 0.049 Uiso 1 1 calc R U . . . C34 C 0.37548(7) 0.6768(3) 0.56650(12) 0.0365(6) Uani 1 1 d . . . . . H34 H 0.382749 0.687259 0.536835 0.044 Uiso 1 1 calc R U . . . C35 C 0.34809(7) 0.6255(2) 0.56033(12) 0.0317(6) Uani 1 1 d . . . . . C36 C 0.33782(8) 0.6099(3) 0.60542(13) 0.0374(7) Uani 1 1 d . . . . . C37 C 0.28566(9) 0.4650(3) 0.36308(15) 0.0523(9) Uani 1 1 d . . . . . H37A H 0.274269 0.405177 0.364182 0.063 Uiso 1 1 calc R U . . . H37B H 0.297201 0.457419 0.337528 0.063 Uiso 1 1 calc R U . . . H37C H 0.271331 0.519381 0.352255 0.063 Uiso 1 1 calc R U . . . C38 C 0.38760(8) 0.5336(3) 0.38130(16) 0.0480(8) Uani 1 1 d . . . . . H38A H 0.399784 0.477412 0.375726 0.058 Uiso 1 1 calc R U . . . H38B H 0.401908 0.588045 0.394946 0.058 Uiso 1 1 calc R U . . . C39 C 0.36552(9) 0.5628(3) 0.32844(15) 0.0442(8) Uani 1 1 d . . . . . C40 C 0.37466(11) 0.5484(3) 0.28227(18) 0.0564(10) Uani 1 1 d . . . . . H40 H 0.393615 0.517694 0.284864 0.068 Uiso 1 1 calc R U . . . C41 C 0.35643(11) 0.5781(3) 0.23462(17) 0.0578(11) Uani 1 1 d . . . . . H41 H 0.362738 0.570456 0.203722 0.069 Uiso 1 1 calc R U . . . C42 C 0.30719(12) 0.6548(3) 0.18290(15) 0.0583(12) Uani 1 1 d . . . . . H42 H 0.312409 0.648888 0.150837 0.070 Uiso 1 1 calc R U . . . C43 C 0.28034(11) 0.6952(3) 0.18156(14) 0.0555(11) Uani 1 1 d . . . . . H43 H 0.267029 0.718256 0.148891 0.067 Uiso 1 1 calc R U . . . C44 C 0.27178(10) 0.7035(3) 0.22819(15) 0.0488(9) Uani 1 1 d . . . . . H44 H 0.252590 0.731324 0.226771 0.059 Uiso 1 1 calc R U . . . C45 C 0.29108(9) 0.6714(3) 0.27607(14) 0.0435(8) Uani 1 1 d . . . . . H45 H 0.284996 0.676666 0.307322 0.052 Uiso 1 1 calc R U . . . C46 C 0.31967(9) 0.6311(3) 0.27878(13) 0.0413(7) Uani 1 1 d . . . . . C47 C 0.32818(10) 0.6203(3) 0.23117(15) 0.0488(9) Uani 1 1 d . . . . . C48 C 0.39571(9) 0.5019(3) 0.47445(15) 0.0518(9) Uani 1 1 d . . . . . H48A H 0.411171 0.453220 0.473692 0.062 Uiso 1 1 calc R U . . . H48B H 0.385732 0.483478 0.501059 0.062 Uiso 1 1 calc R U . . . H48C H 0.405534 0.565476 0.483584 0.062 Uiso 1 1 calc R U . . . C49 C 0.48837(9) 0.5826(2) 0.22292(16) 0.0462(8) Uani 1 1 d . . . . . H49A H 0.476125 0.643019 0.218335 0.055 Uiso 1 1 calc R U . . . H49B H 0.499079 0.581708 0.195475 0.055 Uiso 1 1 calc R U . . . C50 C 0.45323(8) 0.4782(3) 0.15849(15) 0.0480(8) Uani 1 1 d . . . . . H50A H 0.443861 0.539270 0.141227 0.058 Uiso 1 1 calc R U . . . H50B H 0.436592 0.430305 0.154551 0.058 Uiso 1 1 calc R U . . . C51 C 0.52501(8) 0.4404(3) 0.37033(14) 0.0428(7) Uani 1 1 d . . . . . C52 C 0.53358(10) 0.4527(3) 0.42570(16) 0.0550(10) Uani 1 1 d . . . . . H52 H 0.551900 0.486410 0.443293 0.066 Uiso 1 1 calc R U . . . C53 C 0.51571(11) 0.4167(3) 0.45414(16) 0.0576(10) Uani 1 1 d . . . . . H53 H 0.521915 0.422226 0.491710 0.069 Uiso 1 1 calc R U . . . C54 C 0.46745(11) 0.3346(3) 0.45370(17) 0.0554(10) Uani 1 1 d . . . . . H54 H 0.472607 0.339740 0.491214 0.066 Uiso 1 1 calc R U . . . C55 C 0.44055(11) 0.2925(3) 0.42579(18) 0.0569(10) Uani 1 1 d . . . . . H55 H 0.426923 0.268433 0.443741 0.068 Uiso 1 1 calc R U . . . C56 C 0.43299(11) 0.2848(3) 0.36987(19) 0.0544(9) Uani 1 1 d . . . . . H56 H 0.414080 0.256282 0.350474 0.065 Uiso 1 1 calc R U . . . C57 C 0.45239(9) 0.3177(3) 0.34348(16) 0.0476(8) Uani 1 1 d . . . . . H57 H 0.446926 0.311492 0.305987 0.057 Uiso 1 1 calc R U . . . C58 C 0.48068(9) 0.3611(3) 0.37144(14) 0.0411(7) Uani 1 1 d . . . . . C59 C 0.48773(10) 0.3707(3) 0.42704(15) 0.0473(8) Uani 1 1 d . . . . . C60 C 0.44344(9) 0.5132(3) 0.24129(18) 0.0534(9) Uani 1 1 d . . . . . H60A H 0.431341 0.570419 0.225728 0.064 Uiso 1 1 calc R U . . . H60B H 0.452902 0.523664 0.279389 0.064 Uiso 1 1 calc R U . . . H60C H 0.430096 0.456032 0.235863 0.064 Uiso 1 1 calc R U . . . C61 C 0.51383(15) -0.1182(3) 0.2400(2) 0.0786(18) Uani 1 1 d . . . . . H61A H 0.525779 -0.178298 0.252041 0.094 Uiso 1 1 calc R U . . . H61B H 0.506943 -0.118399 0.200712 0.094 Uiso 1 1 calc R U . . . C62 C 0.55273(10) -0.0138(4) 0.22450(17) 0.0671(14) Uani 1 1 d . . . . . H62A H 0.563304 -0.074540 0.220224 0.081 Uiso 1 1 calc R U . . . H62B H 0.568583 0.034121 0.242387 0.081 Uiso 1 1 calc R U . . . C63 C 0.46436(8) 0.0246(3) 0.32987(15) 0.0466(8) Uani 1 1 d . . . . . C64 C 0.45078(9) 0.0124(4) 0.37103(18) 0.0573(10) Uani 1 1 d . . . . . H64 H 0.431711 -0.020160 0.364215 0.069 Uiso 1 1 calc R U . . . C65 C 0.46508(9) 0.0473(3) 0.42021(18) 0.0550(10) Uani 1 1 d . . . . . H65 H 0.455741 0.041731 0.447692 0.066 Uiso 1 1 calc R U . . . C66 C 0.51081(10) 0.1266(3) 0.48102(15) 0.0513(9) Uani 1 1 d . . . . . H66 H 0.502218 0.122781 0.509527 0.062 Uiso 1 1 calc R U . . . C67 C 0.53921(11) 0.1653(3) 0.48926(14) 0.0525(9) Uani 1 1 d . . . . . H67 H 0.550534 0.187016 0.523672 0.063 Uiso 1 1 calc R U . . . C68 C 0.55186(10) 0.1732(3) 0.44691(14) 0.0503(9) Uani 1 1 d . . . . . H68 H 0.571774 0.199559 0.453061 0.060 Uiso 1 1 calc R U . . . C69 C 0.53559(9) 0.1430(3) 0.39674(13) 0.0436(8) Uani 1 1 d . . . . . H69 H 0.544091 0.150568 0.368302 0.052 Uiso 1 1 calc R U . . . C70 C 0.50638(8) 0.1011(3) 0.38723(13) 0.0378(7) Uani 1 1 d . . . . . C71 C 0.49407(9) 0.0920(3) 0.43023(15) 0.0431(8) Uani 1 1 d . . . . . C72 C 0.55325(13) -0.0467(5) 0.31384(18) 0.087(2) Uani 1 1 d . . . . . H72A H 0.564791 0.013201 0.326089 0.104 Uiso 1 1 calc R U . . . H72B H 0.567507 -0.100358 0.315194 0.104 Uiso 1 1 calc R U . . . H72C H 0.540547 -0.061536 0.336796 0.104 Uiso 1 1 calc R 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 Cd1 0.02729(11) 0.02943(11) 0.03597(12) 0.00362(8) 0.00712(8) 0.00138(8) Cd2 0.02819(11) 0.02761(11) 0.03631(12) -0.00242(8) 0.00576(8) -0.00119(7) Cd3 0.03374(16) 0.02565(15) 0.04232(17) 0.000 0.00869(13) 0.000 Cd4 0.02602(14) 0.02638(15) 0.04126(16) 0.000 0.00324(11) 0.000 Cl1 0.0255(3) 0.0341(3) 0.0347(3) -0.0016(3) 0.0072(2) -0.0010(2) Cl2 0.0241(3) 0.0296(3) 0.0321(3) 0.0015(2) 0.0051(2) -0.0007(2) Cl3 0.0239(3) 0.0316(3) 0.0362(3) -0.0033(3) 0.0030(2) 0.0015(2) Cl4 0.1514(15) 0.0673(8) 0.0553(6) -0.0191(5) 0.0553(8) -0.0483(9) Cl5 0.0849(9) 0.0896(10) 0.0562(6) -0.0119(6) 0.0212(6) 0.0165(7) Cl6 0.112(3) 0.101(3) 0.077(2) -0.039(2) 0.029(2) -0.010(2) Cl7 0.137(3) 0.071(2) 0.0796(19) -0.0271(17) 0.037(2) -0.012(2) O1 0.234(6) 0.076(3) 0.084(3) -0.034(2) 0.096(4) -0.063(3) O2 0.318(10) 0.112(5) 0.124(5) -0.054(4) 0.133(6) -0.074(6) O3 0.109(5) 0.353(12) 0.093(4) 0.024(6) 0.027(4) -0.025(6) O4 0.241(9) 0.266(10) 0.155(6) 0.111(7) 0.118(6) 0.127(8) O5 0.54(2) 0.333(15) 0.52(2) 0.363(16) 0.37(2) 0.337(17) O6 0.128(5) 0.172(6) 0.124(5) -0.045(4) 0.071(4) -0.005(4) O7 0.187(6) 0.143(5) 0.117(4) 0.030(4) 0.094(4) 0.057(5) O8 0.302(16) 0.68(3) 0.340(17) -0.40(2) 0.168(14) -0.249(19) O9 0.71(5) 0.35(3) 0.33(3) -0.30(3) 0.41(4) -0.38(3) O10 0.089(6) 0.015(2) 0.087(6) 0.004(3) -0.009(5) 0.010(3) O11 0.33(2) 0.069(6) 0.116(9) 0.003(6) 0.036(10) -0.101(10) O12 0.179(12) 0.084(7) 0.093(7) -0.019(5) -0.021(7) -0.032(7) O13 0.56(4) 0.053(6) 0.069(6) 0.047(5) -0.004(11) 0.004(12) O14 0.167(11) 0.101(8) 0.155(11) -0.050(7) 0.071(9) 0.034(8) O15 0.38(3) 0.096(9) 0.118(10) 0.018(8) -0.015(13) -0.072(13) O16 0.158(12) 0.160(14) 0.110(10) -0.027(9) -0.039(8) 0.072(11) N1 0.0427(15) 0.0305(13) 0.0507(15) -0.0024(11) 0.0189(12) -0.0046(11) N2 0.0346(14) 0.0391(15) 0.0568(17) 0.0144(13) 0.0119(12) 0.0053(12) N3 0.0329(13) 0.0361(14) 0.0354(12) -0.0056(10) 0.0093(10) 0.0002(10) N4 0.0411(15) 0.0398(15) 0.0348(13) 0.0078(11) 0.0053(11) -0.0009(12) N5 0.0374(14) 0.0311(13) 0.0421(14) -0.0030(11) -0.0015(11) -0.0058(11) N6 0.0356(14) 0.0346(14) 0.0490(15) -0.0081(12) 0.0073(11) 0.0048(11) N7 0.0297(12) 0.0317(12) 0.0323(11) 0.0051(9) 0.0066(9) -0.0032(10) N8 0.0425(15) 0.0367(14) 0.0384(13) -0.0086(11) 0.0130(11) -0.0038(12) N9 0.0372(14) 0.0304(13) 0.0576(17) 0.0005(12) 0.0114(12) 0.0047(11) N10 0.0396(15) 0.0322(13) 0.0439(15) -0.0053(11) 0.0110(12) -0.0007(11) N11 0.067(2) 0.0462(18) 0.0456(16) -0.0028(14) -0.0008(15) 0.0267(16) N12 0.0364(14) 0.0375(14) 0.0394(13) 0.0039(11) 0.0090(11) -0.0081(11) C1 0.0447(19) 0.0356(17) 0.055(2) -0.0017(15) 0.0161(16) -0.0035(14) C2 0.052(2) 0.0323(17) 0.059(2) 0.0107(15) 0.0199(17) 0.0092(15) C3 0.0358(16) 0.0439(19) 0.057(2) -0.0108(16) 0.0145(15) -0.0103(14) C4 0.0355(15) 0.0358(16) 0.0453(17) -0.0067(13) 0.0087(13) 0.0002(13) C5 0.0421(18) 0.046(2) 0.054(2) -0.0118(16) 0.0022(15) -0.0019(16) C6 0.048(2) 0.052(2) 0.0378(16) -0.0108(15) 0.0028(14) 0.0042(16) C7 0.057(2) 0.051(2) 0.0338(16) 0.0019(14) 0.0115(15) 0.0105(17) C8 0.056(2) 0.051(2) 0.0401(17) 0.0057(15) 0.0226(16) 0.0086(17) C9 0.0473(19) 0.050(2) 0.0416(17) 0.0001(15) 0.0189(15) 0.0011(16) C10 0.0389(16) 0.0444(18) 0.0339(14) -0.0047(13) 0.0125(12) -0.0038(14) C11 0.0381(16) 0.0348(15) 0.0328(14) -0.0030(11) 0.0079(12) 0.0058(12) C12 0.0427(18) 0.0442(18) 0.0326(14) -0.0042(13) 0.0065(13) 0.0100(14) C13 0.049(2) 0.050(2) 0.072(3) -0.0043(19) 0.0323(19) -0.0157(17) C14 0.0379(18) 0.052(2) 0.059(2) 0.0160(18) 0.0021(16) 0.0104(16) C15 0.0433(18) 0.0390(18) 0.0435(17) 0.0084(14) 0.0000(14) -0.0025(14) C16 0.056(2) 0.054(2) 0.0450(19) 0.0120(17) -0.0068(17) -0.0028(18) C17 0.066(3) 0.059(3) 0.0394(18) 0.0126(17) -0.0043(17) -0.014(2) C18 0.077(3) 0.062(3) 0.0381(18) -0.0026(17) 0.0184(19) -0.031(2) C19 0.074(3) 0.063(3) 0.051(2) -0.0141(19) 0.034(2) -0.031(2) C20 0.052(2) 0.052(2) 0.054(2) -0.0066(17) 0.0254(17) -0.0190(18) C21 0.0446(18) 0.0445(19) 0.0389(16) 0.0016(13) 0.0146(14) -0.0112(15) C22 0.0469(18) 0.0383(17) 0.0337(15) 0.0038(12) 0.0096(13) -0.0131(14) C23 0.063(2) 0.045(2) 0.0345(16) 0.0049(14) 0.0076(15) -0.0194(17) C24 0.0438(19) 0.055(2) 0.076(3) 0.022(2) 0.0275(19) 0.0142(18) C25 0.054(2) 0.0307(16) 0.0447(18) -0.0015(13) 0.0071(15) -0.0011(14) C26 0.051(2) 0.0306(16) 0.0500(19) -0.0072(14) 0.0065(15) 0.0029(14) C27 0.0340(16) 0.0408(18) 0.0540(19) 0.0014(15) 0.0057(14) -0.0120(14) C28 0.0303(14) 0.0324(15) 0.0463(16) 0.0018(12) 0.0088(12) -0.0037(11) C29 0.0392(17) 0.045(2) 0.062(2) -0.0004(16) 0.0217(16) -0.0086(15) C30 0.0438(19) 0.051(2) 0.054(2) 0.0034(16) 0.0270(16) -0.0014(16) C31 0.0456(18) 0.0470(19) 0.0383(16) 0.0038(14) 0.0177(14) 0.0081(15) C32 0.0435(18) 0.048(2) 0.0335(15) -0.0011(13) 0.0069(13) 0.0063(15) C33 0.0357(16) 0.0483(19) 0.0349(15) -0.0002(13) 0.0040(12) -0.0035(14) C34 0.0335(15) 0.0422(17) 0.0316(13) 0.0027(12) 0.0064(11) -0.0061(13) C35 0.0296(13) 0.0297(14) 0.0348(14) 0.0041(11) 0.0080(11) 0.0017(11) C36 0.0379(16) 0.0390(17) 0.0379(15) 0.0044(12) 0.0152(13) 0.0027(13) C37 0.0447(19) 0.051(2) 0.0477(19) -0.0069(16) -0.0063(15) -0.0141(16) C38 0.0378(17) 0.048(2) 0.060(2) -0.0081(17) 0.0178(16) 0.0056(15) C39 0.0437(18) 0.0397(18) 0.0526(19) -0.0108(15) 0.0195(15) -0.0057(14) C40 0.059(2) 0.054(2) 0.064(2) -0.0094(19) 0.031(2) -0.0026(19) C41 0.074(3) 0.056(2) 0.053(2) -0.0121(18) 0.034(2) -0.014(2) C42 0.086(3) 0.053(2) 0.0356(17) -0.0088(16) 0.0166(18) -0.030(2) C43 0.072(3) 0.049(2) 0.0354(16) -0.0006(15) 0.0012(17) -0.026(2) C44 0.052(2) 0.0411(19) 0.0438(18) -0.0026(15) 0.0002(15) -0.0107(16) C45 0.0493(19) 0.0408(18) 0.0370(15) -0.0062(13) 0.0080(14) -0.0098(15) C46 0.0499(19) 0.0363(17) 0.0352(15) -0.0089(12) 0.0090(14) -0.0123(14) C47 0.067(3) 0.0409(19) 0.0412(18) -0.0116(14) 0.0201(17) -0.0188(17) C48 0.0426(19) 0.051(2) 0.053(2) -0.0087(17) 0.0008(15) 0.0121(17) C49 0.0458(19) 0.0247(15) 0.064(2) 0.0035(14) 0.0098(17) 0.0014(13) C50 0.0395(17) 0.0417(19) 0.057(2) 0.0070(16) 0.0058(15) 0.0052(15) C51 0.0419(18) 0.0330(16) 0.0481(18) -0.0039(13) 0.0052(14) 0.0023(13) C52 0.053(2) 0.052(2) 0.048(2) -0.0037(17) -0.0029(17) -0.0016(18) C53 0.068(3) 0.056(2) 0.0411(19) -0.0024(17) 0.0045(18) 0.004(2) C54 0.072(3) 0.048(2) 0.050(2) 0.0055(17) 0.024(2) 0.016(2) C55 0.070(3) 0.048(2) 0.063(2) 0.0072(19) 0.035(2) 0.014(2) C56 0.055(2) 0.046(2) 0.067(3) -0.0010(18) 0.024(2) -0.0012(18) C57 0.050(2) 0.048(2) 0.0484(19) -0.0097(16) 0.0188(16) -0.0029(16) C58 0.0459(18) 0.0324(16) 0.0452(17) -0.0036(13) 0.0142(14) 0.0047(14) C59 0.056(2) 0.0382(18) 0.0460(19) -0.0020(14) 0.0130(16) 0.0094(16) C60 0.046(2) 0.046(2) 0.072(3) -0.0036(19) 0.0237(18) 0.0062(17) C61 0.134(6) 0.0298(18) 0.058(3) 0.0000(17) 0.007(3) 0.019(2) C62 0.052(2) 0.085(3) 0.056(2) -0.011(2) 0.0026(18) 0.036(2) C63 0.0354(16) 0.049(2) 0.0530(19) 0.0110(16) 0.0093(14) -0.0099(15) C64 0.0367(18) 0.067(3) 0.070(3) 0.019(2) 0.0181(17) -0.0068(18) C65 0.045(2) 0.065(3) 0.064(2) 0.017(2) 0.0295(18) 0.0061(18) C66 0.063(3) 0.053(2) 0.0422(18) 0.0048(16) 0.0234(17) 0.0109(19) C67 0.067(3) 0.053(2) 0.0348(16) -0.0008(15) 0.0115(16) 0.0057(19) C68 0.051(2) 0.058(2) 0.0372(16) 0.0018(15) 0.0070(15) -0.0129(18) C69 0.0459(19) 0.049(2) 0.0340(15) 0.0024(14) 0.0100(13) -0.0122(15) C70 0.0385(16) 0.0358(16) 0.0386(15) 0.0070(12) 0.0110(13) -0.0021(13) C71 0.0461(19) 0.0397(18) 0.0475(18) 0.0094(14) 0.0199(15) 0.0076(15) C72 0.090(4) 0.102(4) 0.053(2) 0.003(3) -0.002(2) 0.065(3) 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 for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (Vol. C, Table 6.1.1.4) ; Cd Cd -0.8075 1.2024 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.1484 0.1585 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (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 N2 Cd1 N1 79.31(11) . . ? N2 Cd1 N4 72.25(11) . . ? N1 Cd1 N4 93.13(10) . . ? N2 Cd1 N3 93.67(10) . . ? N1 Cd1 N3 71.29(10) . . ? N4 Cd1 N3 161.01(10) . . ? N2 Cd1 Cl2 173.79(8) . . ? N1 Cd1 Cl2 97.00(8) . . ? N4 Cd1 Cl2 103.15(7) . . ? N3 Cd1 Cl2 89.83(7) . . ? N2 Cd1 Cl1 93.24(8) . . ? N1 Cd1 Cl1 168.15(7) . . ? N4 Cd1 Cl1 93.33(7) . . ? N3 Cd1 Cl1 100.29(7) . . ? Cl2 Cd1 Cl1 91.18(3) . . ? N6 Cd2 N5 79.64(11) . . ? N6 Cd2 N8 71.51(10) . . ? N5 Cd2 N8 93.40(10) . . ? N6 Cd2 N7 95.37(10) . . ? N5 Cd2 N7 70.67(9) . . ? N8 Cd2 N7 161.30(10) . . ? N6 Cd2 Cl1 170.90(7) . . ? N5 Cd2 Cl1 95.67(8) . . ? N8 Cd2 Cl1 101.21(7) . . ? N7 Cd2 Cl1 90.35(6) . . ? N6 Cd2 Cl2 94.57(8) . . ? N5 Cd2 Cl2 168.38(7) . . ? N8 Cd2 Cl2 94.28(7) . . ? N7 Cd2 Cl2 100.13(6) . . ? Cl1 Cd2 Cl2 91.38(3) . . ? N9 Cd3 N9 79.48(15) 2_655 . ? N9 Cd3 N10 94.38(10) 2_655 2_655 ? N9 Cd3 N10 71.59(10) . 2_655 ? N9 Cd3 N10 71.59(10) 2_655 . ? N9 Cd3 N10 94.38(10) . . ? N10 Cd3 N10 162.09(14) 2_655 . ? N9 Cd3 Cl3 96.93(8) 2_655 2_655 ? N9 Cd3 Cl3 169.68(8) . 2_655 ? N10 Cd3 Cl3 99.22(7) 2_655 2_655 ? N10 Cd3 Cl3 93.63(7) . 2_655 ? N9 Cd3 Cl3 169.68(8) 2_655 . ? N9 Cd3 Cl3 96.93(8) . . ? N10 Cd3 Cl3 93.63(7) 2_655 . ? N10 Cd3 Cl3 99.22(7) . . ? Cl3 Cd3 Cl3 88.19(4) 2_655 . ? N11 Cd4 N11 78.6(2) . 2_655 ? N11 Cd4 N12 71.23(11) . 2_655 ? N11 Cd4 N12 93.67(12) 2_655 2_655 ? N11 Cd4 N12 93.67(12) . . ? N11 Cd4 N12 71.23(11) 2_655 . ? N12 Cd4 N12 160.83(14) 2_655 . ? N11 Cd4 Cl3 96.95(11) . 2_655 ? N11 Cd4 Cl3 169.91(8) 2_655 2_655 ? N12 Cd4 Cl3 93.41(7) 2_655 2_655 ? N12 Cd4 Cl3 100.27(7) . 2_655 ? N11 Cd4 Cl3 169.91(8) . . ? N11 Cd4 Cl3 96.95(11) 2_655 . ? N12 Cd4 Cl3 100.27(7) 2_655 . ? N12 Cd4 Cl3 93.41(7) . . ? Cl3 Cd4 Cl3 88.85(4) 2_655 . ? Cd2 Cl1 Cd1 88.31(3) . . ? Cd1 Cl2 Cd2 88.57(3) . . ? Cd4 Cl3 Cd3 91.48(3) . . ? O2 Cl4 O4 109.8(6) . . ? O2 Cl4 O3 107.2(6) . . ? O4 Cl4 O3 110.8(5) . . ? O2 Cl4 O1 106.4(3) . . ? O4 Cl4 O1 110.2(4) . . ? O3 Cl4 O1 112.3(4) . . ? O5 Cl5 O8 124.4(12) . . ? O5 Cl5 O7 110.7(8) . . ? O8 Cl5 O7 100.6(8) . . ? O5 Cl5 O6 111.4(7) . . ? O8 Cl5 O6 97.4(6) . . ? O7 Cl5 O6 111.3(4) . . ? O10 Cl6 O11 104.8(13) . . ? O10 Cl6 O9 73.7(14) . . ? O11 Cl6 O9 137(2) . . ? O10 Cl6 O12 48.8(9) . . ? O11 Cl6 O12 108.1(8) . . ? O9 Cl6 O12 102.2(12) . . ? O13 Cl7 O15 128.7(14) . . ? O13 Cl7 O14 125.7(12) . . ? O15 Cl7 O14 99.9(9) . . ? O13 Cl7 O16 23(2) . . ? O15 Cl7 O16 132.8(9) . . ? O14 Cl7 O16 127.2(7) . . ? Cl6 O9 O10 37.6(6) . . ? Cl6 O10 O9 68.7(15) . . ? Cl6 O10 O12 102.9(13) . . ? O9 O10 O12 125(2) . . ? Cl6 O10 O11 45.2(10) . . ? O9 O10 O11 102.4(14) . . ? O12 O10 O11 107.0(10) . . ? Cl6 O11 O10 30.0(5) . . ? O10 O12 Cl6 28.3(6) . . ? O16 O13 Cl7 133(4) . . ? O13 O16 Cl7 24.4(18) . . ? C3 N1 C13 110.0(3) . . ? C3 N1 C1 111.3(3) . . ? C13 N1 C1 110.5(3) . . ? C3 N1 Cd1 106.5(2) . . ? C13 N1 Cd1 114.1(2) . . ? C1 N1 Cd1 104.4(2) . . ? C24 N2 C14 109.2(3) . . ? C24 N2 C2 111.6(3) . . ? C14 N2 C2 110.7(3) . . ? C24 N2 Cd1 113.4(2) . . ? C14 N2 Cd1 106.2(2) . . ? C2 N2 Cd1 105.7(2) . . ? C4 N3 C11 118.9(3) . . ? C4 N3 Cd1 109.4(2) . . ? C11 N3 Cd1 130.7(2) . . ? C15 N4 C22 118.6(3) . . ? C15 N4 Cd1 110.7(2) . . ? C22 N4 Cd1 130.7(2) . . ? C27 N5 C37 108.6(3) . . ? C27 N5 C25 110.3(3) . . ? C37 N5 C25 112.0(3) . . ? C27 N5 Cd2 107.7(2) . . ? C37 N5 Cd2 113.1(2) . . ? C25 N5 Cd2 104.9(2) . . ? C48 N6 C38 109.8(3) . . ? C48 N6 C26 111.5(3) . . ? C38 N6 C26 111.2(3) . . ? C48 N6 Cd2 111.7(2) . . ? C38 N6 Cd2 107.3(2) . . ? C26 N6 Cd2 105.1(2) . . ? C28 N7 C35 117.6(3) . . ? C28 N7 Cd2 110.0(2) . . ? C35 N7 Cd2 131.6(2) . . ? C39 N8 C46 118.1(3) . . ? C39 N8 Cd2 110.9(2) . . ? C46 N8 Cd2 130.7(2) . . ? C50 N9 C60 109.2(3) . . ? C50 N9 C49 110.4(3) . . ? C60 N9 C49 111.0(3) . . ? C50 N9 Cd3 107.5(2) . . ? C60 N9 Cd3 114.2(2) . . ? C49 N9 Cd3 104.4(2) . . ? C51 N10 C58 117.7(3) . . ? C51 N10 Cd3 110.0(2) . . ? C58 N10 Cd3 131.6(2) . . ? C62 N11 C61 111.1(4) . . ? C62 N11 C72 109.2(4) . . ? C61 N11 C72 111.8(4) . . ? C62 N11 Cd4 107.0(3) . . ? C61 N11 Cd4 105.2(3) . . ? C72 N11 Cd4 112.5(3) . . ? C63 N12 C70 117.9(3) . . ? C63 N12 Cd4 110.2(2) . . ? C70 N12 Cd4 131.1(2) . . ? N1 C1 C2 112.3(3) . . ? N1 C1 H1A 109.2 . . ? C2 C1 H1A 109.2 . . ? N1 C1 H1B 109.2 . . ? C2 C1 H1B 109.2 . . ? H1A C1 H1B 107.9 . . ? N2 C2 C1 111.8(3) . . ? N2 C2 H2A 109.3 . . ? C1 C2 H2A 109.3 . . ? N2 C2 H2B 109.3 . . ? C1 C2 H2B 109.3 . . ? H2A C2 H2B 107.9 . . ? N1 C3 C4 114.3(3) . . ? N1 C3 H3A 108.7 . . ? C4 C3 H3A 108.7 . . ? N1 C3 H3B 108.7 . . ? C4 C3 H3B 108.7 . . ? H3A C3 H3B 107.6 . . ? N3 C4 C5 122.3(3) . . ? N3 C4 C3 119.7(3) . . ? C5 C4 C3 118.0(3) . . ? C6 C5 C4 119.7(4) . . ? C6 C5 H5 120.1 . . ? C4 C5 H5 120.1 . . ? C5 C6 C12 120.1(3) . . ? C5 C6 H6 119.9 . . ? C12 C6 H6 119.9 . . ? C8 C7 C12 120.9(3) . . ? C8 C7 H7 119.5 . . ? C12 C7 H7 119.5 . . ? C7 C8 C9 119.8(3) . . ? C7 C8 H8 120.1 . . ? C9 C8 H8 120.1 . . ? C10 C9 C8 120.5(4) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C9 C10 C11 120.6(3) . . ? C9 C10 H10 119.7 . . ? C11 C10 H10 119.7 . . ? N3 C11 C10 119.9(3) . . ? N3 C11 C12 121.4(3) . . ? C10 C11 C12 118.7(3) . . ? C7 C12 C6 123.2(3) . . ? C7 C12 C11 119.5(3) . . ? C6 C12 C11 117.3(3) . . ? N1 C13 H13A 109.5 . . ? N1 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? N1 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N2 C14 C15 112.9(3) . . ? N2 C14 H14A 109.0 . . ? C15 C14 H14A 109.0 . . ? N2 C14 H14B 109.0 . . ? C15 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? N4 C15 C16 123.2(4) . . ? N4 C15 C14 119.4(3) . . ? C16 C15 C14 117.4(3) . . ? C17 C16 C15 119.3(4) . . ? C17 C16 H16 120.3 . . ? C15 C16 H16 120.3 . . ? C16 C17 C23 120.1(4) . . ? C16 C17 H17 119.9 . . ? C23 C17 H17 119.9 . . ? C19 C18 C23 121.5(4) . . ? C19 C18 H18 119.2 . . ? C23 C18 H18 119.2 . . ? C18 C19 C20 120.1(4) . . ? C18 C19 H19 119.9 . . ? C20 C19 H19 119.9 . . ? C21 C20 C19 120.0(4) . . ? C21 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C20 C21 C22 120.7(3) . . ? C20 C21 H21 119.7 . . ? C22 C21 H21 119.7 . . ? N4 C22 C21 120.0(3) . . ? N4 C22 C23 121.4(4) . . ? C21 C22 C23 118.6(4) . . ? C18 C23 C17 123.5(4) . . ? C18 C23 C22 119.1(4) . . ? C17 C23 C22 117.4(4) . . ? N2 C24 H24A 109.5 . . ? N2 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? N2 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? N5 C25 C26 111.2(3) . . ? N5 C25 H25A 109.4 . . ? C26 C25 H25A 109.4 . . ? N5 C25 H25B 109.4 . . ? C26 C25 H25B 109.4 . . ? H25A C25 H25B 108.0 . . ? N6 C26 C25 112.1(3) . . ? N6 C26 H26A 109.2 . . ? C25 C26 H26A 109.2 . . ? N6 C26 H26B 109.2 . . ? C25 C26 H26B 109.2 . . ? H26A C26 H26B 107.9 . . ? N5 C27 C28 114.6(3) . . ? N5 C27 H27A 108.6 . . ? C28 C27 H27A 108.6 . . ? N5 C27 H27B 108.6 . . ? C28 C27 H27B 108.6 . . ? H27A C27 H27B 107.6 . . ? N7 C28 C29 124.0(3) . . ? N7 C28 C27 119.0(3) . . ? C29 C28 C27 117.0(3) . . ? C30 C29 C28 119.4(3) . . ? C30 C29 H29 120.3 . . ? C28 C29 H29 120.3 . . ? C29 C30 C36 119.5(3) . . ? C29 C30 H30 120.2 . . ? C36 C30 H30 120.2 . . ? C32 C31 C36 120.2(3) . . ? C32 C31 H31 119.9 . . ? C36 C31 H31 119.9 . . ? C31 C32 C33 120.4(3) . . ? C31 C32 H32 119.8 . . ? C33 C32 H32 119.8 . . ? C34 C33 C32 121.1(3) . . ? C34 C33 H33 119.4 . . ? C32 C33 H33 119.4 . . ? C33 C34 C35 119.7(3) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? N7 C35 C34 119.5(3) . . ? N7 C35 C36 121.4(3) . . ? C34 C35 C36 119.1(3) . . ? C30 C36 C31 122.4(3) . . ? C30 C36 C35 118.1(3) . . ? C31 C36 C35 119.5(3) . . ? N5 C37 H37A 109.5 . . ? N5 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? N5 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? N6 C38 C39 113.9(3) . . ? N6 C38 H38A 108.8 . . ? C39 C38 H38A 108.8 . . ? N6 C38 H38B 108.8 . . ? C39 C38 H38B 108.8 . . ? H38A C38 H38B 107.7 . . ? N8 C39 C40 123.1(4) . . ? N8 C39 C38 118.9(3) . . ? C40 C39 C38 117.9(4) . . ? C41 C40 C39 120.0(4) . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C40 C41 C47 119.3(4) . . ? C40 C41 H41 120.3 . . ? C47 C41 H41 120.3 . . ? C43 C42 C47 121.9(4) . . ? C43 C42 H42 119.1 . . ? C47 C42 H42 119.1 . . ? C42 C43 C44 120.4(4) . . ? C42 C43 H43 119.8 . . ? C44 C43 H43 119.8 . . ? C45 C44 C43 120.4(4) . . ? C45 C44 H44 119.8 . . ? C43 C44 H44 119.8 . . ? C44 C45 C46 120.3(4) . . ? C44 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? N8 C46 C45 119.7(3) . . ? N8 C46 C47 120.9(4) . . ? C45 C46 C47 119.4(4) . . ? C41 C47 C42 124.0(4) . . ? C41 C47 C46 118.5(4) . . ? C42 C47 C46 117.5(4) . . ? N6 C48 H48A 109.5 . . ? N6 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? N6 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N9 C49 C49 111.7(3) . 2_655 ? N9 C49 H49A 109.3 . . ? C49 C49 H49A 109.3 2_655 . ? N9 C49 H49B 109.3 . . ? C49 C49 H49B 109.3 2_655 . ? H49A C49 H49B 107.9 . . ? N9 C50 C51 114.4(3) . 2_655 ? N9 C50 H50A 108.7 . . ? C51 C50 H50A 108.7 2_655 . ? N9 C50 H50B 108.7 . . ? C51 C50 H50B 108.7 2_655 . ? H50A C50 H50B 107.6 . . ? N10 C51 C52 122.9(4) . . ? N10 C51 C50 119.7(3) . 2_655 ? C52 C51 C50 117.4(3) . 2_655 ? C53 C52 C51 120.2(4) . . ? C53 C52 H52 119.9 . . ? C51 C52 H52 119.9 . . ? C52 C53 C59 119.2(4) . . ? C52 C53 H53 120.4 . . ? C59 C53 H53 120.4 . . ? C55 C54 C59 120.2(4) . . ? C55 C54 H54 119.9 . . ? C59 C54 H54 119.9 . . ? C54 C55 C56 119.7(4) . . ? C54 C55 H55 120.2 . . ? C56 C55 H55 120.2 . . ? C57 C56 C55 121.1(4) . . ? C57 C56 H56 119.5 . . ? C55 C56 H56 119.5 . . ? C56 C57 C58 120.6(4) . . ? C56 C57 H57 119.7 . . ? C58 C57 H57 119.7 . . ? N10 C58 C59 122.6(3) . . ? N10 C58 C57 119.3(3) . . ? C59 C58 C57 118.0(4) . . ? C58 C59 C54 120.4(4) . . ? C58 C59 C53 117.2(4) . . ? C54 C59 C53 122.4(4) . . ? N9 C60 H60A 109.5 . . ? N9 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? N9 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? N11 C61 C61 112.2(3) . 2_655 ? N11 C61 H61A 109.2 . . ? C61 C61 H61A 109.2 2_655 . ? N11 C61 H61B 109.2 . . ? C61 C61 H61B 109.2 2_655 . ? H61A C61 H61B 107.9 . . ? N11 C62 C63 114.7(3) . 2_655 ? N11 C62 H62A 108.6 . . ? C63 C62 H62A 108.6 2_655 . ? N11 C62 H62B 108.6 . . ? C63 C62 H62B 108.6 2_655 . ? H62A C62 H62B 107.6 . . ? N12 C63 C64 123.0(4) . . ? N12 C63 C62 119.1(3) . 2_655 ? C64 C63 C62 117.8(3) . 2_655 ? C65 C64 C63 119.7(4) . . ? C65 C64 H64 120.1 . . ? C63 C64 H64 120.1 . . ? C64 C65 C71 119.4(4) . . ? C64 C65 H65 120.3 . . ? C71 C65 H65 120.3 . . ? C67 C66 C71 120.3(4) . . ? C67 C66 H66 119.9 . . ? C71 C66 H66 119.9 . . ? C66 C67 C68 120.2(4) . . ? C66 C67 H67 119.9 . . ? C68 C67 H67 119.9 . . ? C69 C68 C67 120.5(4) . . ? C69 C68 H68 119.7 . . ? C67 C68 H68 119.7 . . ? C68 C69 C70 120.5(3) . . ? C68 C69 H69 119.8 . . ? C70 C69 H69 119.8 . . ? N12 C70 C69 119.3(3) . . ? N12 C70 C71 122.2(3) . . ? C69 C70 C71 118.6(3) . . ? C66 C71 C65 122.4(4) . . ? C66 C71 C70 119.9(4) . . ? C65 C71 C70 117.7(4) . . ? N11 C72 H72A 109.5 . . ? N11 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? N11 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? 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 Cd1 N2 2.334(3) . ? Cd1 N1 2.345(3) . ? Cd1 N4 2.464(3) . ? Cd1 N3 2.484(3) . ? Cd1 Cl2 2.5643(9) . ? Cd1 Cl1 2.5925(9) . ? Cd2 N6 2.329(3) . ? Cd2 N5 2.334(3) . ? Cd2 N8 2.496(3) . ? Cd2 N7 2.527(3) . ? Cd2 Cl1 2.5661(9) . ? Cd2 Cl2 2.5822(9) . ? Cd3 N9 2.334(3) 2_655 ? Cd3 N9 2.334(3) . ? Cd3 N10 2.503(3) 2_655 ? Cd3 N10 2.503(3) . ? Cd3 Cl3 2.5848(9) 2_655 ? Cd3 Cl3 2.5849(9) . ? Cd4 N11 2.346(3) . ? Cd4 N11 2.346(3) 2_655 ? Cd4 N12 2.486(3) 2_655 ? Cd4 N12 2.487(3) . ? Cd4 Cl3 2.5696(9) 2_655 ? Cd4 Cl3 2.5696(9) . ? Cl4 O2 1.349(6) . ? Cl4 O4 1.370(7) . ? Cl4 O3 1.392(7) . ? Cl4 O1 1.436(4) . ? Cl5 O5 1.221(9) . ? Cl5 O8 1.332(12) . ? Cl5 O7 1.377(5) . ? Cl5 O6 1.429(6) . ? Cl6 O10 0.763(10) . ? Cl6 O11 1.084(11) . ? Cl6 O9 1.165(16) . ? Cl6 O12 1.569(13) . ? Cl7 O13 0.919(11) . ? Cl7 O15 1.176(14) . ? Cl7 O14 1.376(14) . ? Cl7 O16 1.636(19) . ? O9 O10 1.200(15) . ? O10 O12 1.211(13) . ? O10 O11 1.477(13) . ? O13 O16 0.87(3) . ? N1 C3 1.468(5) . ? N1 C13 1.479(5) . ? N1 C1 1.485(5) . ? N2 C24 1.475(5) . ? N2 C14 1.477(5) . ? N2 C2 1.486(5) . ? N3 C4 1.321(4) . ? N3 C11 1.386(4) . ? N4 C15 1.319(5) . ? N4 C22 1.375(5) . ? N5 C27 1.474(5) . ? N5 C37 1.475(4) . ? N5 C25 1.479(5) . ? N6 C48 1.476(4) . ? N6 C38 1.477(5) . ? N6 C26 1.496(5) . ? N7 C28 1.321(4) . ? N7 C35 1.387(4) . ? N8 C39 1.313(5) . ? N8 C46 1.388(5) . ? N9 C50 1.473(5) . ? N9 C60 1.482(5) . ? N9 C49 1.488(5) . ? N10 C51 1.319(4) . ? N10 C58 1.385(5) . ? N11 C62 1.465(6) . ? N11 C61 1.467(7) . ? N11 C72 1.474(5) . ? N12 C63 1.325(4) . ? N12 C70 1.379(4) . ? C1 C2 1.518(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.518(5) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.412(5) . ? C5 C6 1.354(6) . ? C5 H5 0.9500 . ? C6 C12 1.414(5) . ? C6 H6 0.9500 . ? C7 C8 1.365(6) . ? C7 C12 1.408(5) . ? C7 H7 0.9500 . ? C8 C9 1.405(5) . ? C8 H8 0.9500 . ? C9 C10 1.383(5) . ? C9 H9 0.9500 . ? C10 C11 1.402(5) . ? C10 H10 0.9500 . ? C11 C12 1.419(4) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.507(6) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.411(5) . ? C16 C17 1.354(7) . ? C16 H16 0.9500 . ? C17 C23 1.410(6) . ? C17 H17 0.9500 . ? C18 C19 1.357(7) . ? C18 C23 1.401(6) . ? C18 H18 0.9500 . ? C19 C20 1.422(6) . ? C19 H19 0.9500 . ? C20 C21 1.377(5) . ? C20 H20 0.9500 . ? C21 C22 1.414(5) . ? C21 H21 0.9500 . ? C22 C23 1.432(5) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 C26 1.529(6) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.512(5) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.401(5) . ? C29 C30 1.358(6) . ? C29 H29 0.9500 . ? C30 C36 1.407(5) . ? C30 H30 0.9500 . ? C31 C32 1.359(5) . ? C31 C36 1.415(5) . ? C31 H31 0.9500 . ? C32 C33 1.406(5) . ? C32 H32 0.9500 . ? C33 C34 1.376(4) . ? C33 H33 0.9500 . ? C34 C35 1.407(4) . ? C34 H34 0.9500 . ? C35 C36 1.422(4) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.513(5) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.417(5) . ? C40 C41 1.349(7) . ? C40 H40 0.9500 . ? C41 C47 1.397(7) . ? C41 H41 0.9500 . ? C42 C43 1.342(7) . ? C42 C47 1.429(6) . ? C42 H42 0.9500 . ? C43 C44 1.405(6) . ? C43 H43 0.9500 . ? C44 C45 1.381(5) . ? C44 H44 0.9500 . ? C45 C46 1.405(6) . ? C45 H45 0.9500 . ? C46 C47 1.432(5) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 C49 1.506(7) 2_655 ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C51 1.517(5) 2_655 ? C50 H50A 0.9900 . ? C50 H50B 0.9900 . ? C51 C52 1.407(5) . ? C52 C53 1.360(7) . ? C52 H52 0.9500 . ? C53 C59 1.417(6) . ? C53 H53 0.9500 . ? C54 C55 1.362(7) . ? C54 C59 1.414(6) . ? C54 H54 0.9500 . ? C55 C56 1.417(6) . ? C55 H55 0.9500 . ? C56 C57 1.361(6) . ? C56 H56 0.9500 . ? C57 C58 1.418(5) . ? C57 H57 0.9500 . ? C58 C59 1.413(5) . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C61 C61 1.513(13) 2_655 ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.511(6) 2_655 ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.416(5) . ? C64 C65 1.356(6) . ? C64 H64 0.9500 . ? C65 C71 1.416(6) . ? C65 H65 0.9500 . ? C66 C67 1.363(6) . ? C66 C71 1.414(6) . ? C66 H66 0.9500 . ? C67 C68 1.410(5) . ? C67 H67 0.9500 . ? C68 C69 1.376(5) . ? C68 H68 0.9500 . ? C69 C70 1.410(5) . ? C69 H69 0.9500 . ? C70 C71 1.417(5) . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O11 Cl6 O9 O10 94(2) . . . . ? O12 Cl6 O9 O10 -40.0(13) . . . . ? O11 Cl6 O10 O9 -135(2) . . . . ? O12 Cl6 O10 O9 123(2) . . . . ? O11 Cl6 O10 O12 101.3(11) . . . . ? O9 Cl6 O10 O12 -123(2) . . . . ? O9 Cl6 O10 O11 135(2) . . . . ? O12 Cl6 O10 O11 -101.3(11) . . . . ? Cl6 O9 O10 O12 90.9(17) . . . . ? Cl6 O9 O10 O11 -30.7(15) . . . . ? O9 Cl6 O11 O10 -82(2) . . . . ? O12 Cl6 O11 O10 50.9(10) . . . . ? O9 O10 O11 Cl6 42(2) . . . . ? O12 O10 O11 Cl6 -91.4(14) . . . . ? O9 O10 O12 Cl6 -73(2) . . . . ? O11 O10 O12 Cl6 46.7(11) . . . . ? O11 Cl6 O12 O10 -94.1(15) . . . . ? O9 Cl6 O12 O10 55(2) . . . . ? O15 Cl7 O13 O16 110(3) . . . . ? O14 Cl7 O13 O16 -102(4) . . . . ? O15 Cl7 O16 O13 -90(4) . . . . ? O14 Cl7 O16 O13 95(3) . . . . ? C3 N1 C1 C2 -158.5(3) . . . . ? C13 N1 C1 C2 79.1(4) . . . . ? Cd1 N1 C1 C2 -44.0(3) . . . . ? C24 N2 C2 C1 82.7(4) . . . . ? C14 N2 C2 C1 -155.5(3) . . . . ? Cd1 N2 C2 C1 -41.0(4) . . . . ? N1 C1 C2 N2 61.5(4) . . . . ? C13 N1 C3 C4 -168.1(3) . . . . ? C1 N1 C3 C4 69.1(4) . . . . ? Cd1 N1 C3 C4 -44.0(3) . . . . ? C11 N3 C4 C5 3.7(5) . . . . ? Cd1 N3 C4 C5 -166.2(3) . . . . ? C11 N3 C4 C3 -176.9(3) . . . . ? Cd1 N3 C4 C3 13.3(4) . . . . ? N1 C3 C4 N3 20.7(5) . . . . ? N1 C3 C4 C5 -159.8(3) . . . . ? N3 C4 C5 C6 -1.3(6) . . . . ? C3 C4 C5 C6 179.2(4) . . . . ? C4 C5 C6 C12 -1.9(6) . . . . ? C12 C7 C8 C9 1.4(6) . . . . ? C7 C8 C9 C10 -0.2(6) . . . . ? C8 C9 C10 C11 -1.5(6) . . . . ? C4 N3 C11 C10 176.3(3) . . . . ? Cd1 N3 C11 C10 -16.4(5) . . . . ? C4 N3 C11 C12 -2.8(5) . . . . ? Cd1 N3 C11 C12 164.5(2) . . . . ? C9 C10 C11 N3 -177.3(3) . . . . ? C9 C10 C11 C12 1.8(5) . . . . ? C8 C7 C12 C6 177.8(4) . . . . ? C8 C7 C12 C11 -1.0(6) . . . . ? C5 C6 C12 C7 -176.2(4) . . . . ? C5 C6 C12 C11 2.6(5) . . . . ? N3 C11 C12 C7 178.6(3) . . . . ? C10 C11 C12 C7 -0.6(5) . . . . ? N3 C11 C12 C6 -0.3(5) . . . . ? C10 C11 C12 C6 -179.5(3) . . . . ? C24 N2 C14 C15 -169.8(3) . . . . ? C2 N2 C14 C15 67.0(4) . . . . ? Cd1 N2 C14 C15 -47.2(3) . . . . ? C22 N4 C15 C16 0.1(6) . . . . ? Cd1 N4 C15 C16 -178.7(3) . . . . ? C22 N4 C15 C14 178.0(3) . . . . ? Cd1 N4 C15 C14 -0.9(4) . . . . ? N2 C14 C15 N4 33.5(5) . . . . ? N2 C14 C15 C16 -148.6(3) . . . . ? N4 C15 C16 C17 0.5(6) . . . . ? C14 C15 C16 C17 -177.4(4) . . . . ? C15 C16 C17 C23 -0.8(6) . . . . ? C23 C18 C19 C20 0.4(6) . . . . ? C18 C19 C20 C21 -0.3(6) . . . . ? C19 C20 C21 C22 0.8(6) . . . . ? C15 N4 C22 C21 179.2(3) . . . . ? Cd1 N4 C22 C21 -2.2(5) . . . . ? C15 N4 C22 C23 -0.4(5) . . . . ? Cd1 N4 C22 C23 178.2(2) . . . . ? C20 C21 C22 N4 179.0(3) . . . . ? C20 C21 C22 C23 -1.3(5) . . . . ? C19 C18 C23 C17 -179.9(4) . . . . ? C19 C18 C23 C22 -1.0(6) . . . . ? C16 C17 C23 C18 179.5(4) . . . . ? C16 C17 C23 C22 0.6(6) . . . . ? N4 C22 C23 C18 -178.9(3) . . . . ? C21 C22 C23 C18 1.4(5) . . . . ? N4 C22 C23 C17 0.1(5) . . . . ? C21 C22 C23 C17 -179.6(3) . . . . ? C27 N5 C25 C26 -160.5(3) . . . . ? C37 N5 C25 C26 78.3(4) . . . . ? Cd2 N5 C25 C26 -44.8(3) . . . . ? C48 N6 C26 C25 80.5(4) . . . . ? C38 N6 C26 C25 -156.6(3) . . . . ? Cd2 N6 C26 C25 -40.7(3) . . . . ? N5 C25 C26 N6 61.8(4) . . . . ? C37 N5 C27 C28 -167.7(3) . . . . ? C25 N5 C27 C28 69.1(4) . . . . ? Cd2 N5 C27 C28 -44.8(3) . . . . ? C35 N7 C28 C29 1.9(5) . . . . ? Cd2 N7 C28 C29 -168.8(3) . . . . ? C35 N7 C28 C27 -179.3(3) . . . . ? Cd2 N7 C28 C27 10.0(4) . . . . ? N5 C27 C28 N7 22.9(5) . . . . ? N5 C27 C28 C29 -158.2(3) . . . . ? N7 C28 C29 C30 -0.1(6) . . . . ? C27 C28 C29 C30 -178.9(4) . . . . ? C28 C29 C30 C36 -2.2(6) . . . . ? C36 C31 C32 C33 1.1(6) . . . . ? C31 C32 C33 C34 -0.6(6) . . . . ? C32 C33 C34 C35 0.3(6) . . . . ? C28 N7 C35 C34 177.1(3) . . . . ? Cd2 N7 C35 C34 -14.6(4) . . . . ? C28 N7 C35 C36 -1.5(4) . . . . ? Cd2 N7 C35 C36 166.7(2) . . . . ? C33 C34 C35 N7 -179.3(3) . . . . ? C33 C34 C35 C36 -0.6(5) . . . . ? C29 C30 C36 C31 -177.9(4) . . . . ? C29 C30 C36 C35 2.4(6) . . . . ? C32 C31 C36 C30 179.0(4) . . . . ? C32 C31 C36 C35 -1.3(5) . . . . ? N7 C35 C36 C30 -0.6(5) . . . . ? C34 C35 C36 C30 -179.2(3) . . . . ? N7 C35 C36 C31 179.8(3) . . . . ? C34 C35 C36 C31 1.1(5) . . . . ? C48 N6 C38 C39 -167.1(3) . . . . ? C26 N6 C38 C39 69.0(4) . . . . ? Cd2 N6 C38 C39 -45.5(3) . . . . ? C46 N8 C39 C40 -0.3(5) . . . . ? Cd2 N8 C39 C40 -174.9(3) . . . . ? C46 N8 C39 C38 178.1(3) . . . . ? Cd2 N8 C39 C38 3.6(4) . . . . ? N6 C38 C39 N8 28.5(5) . . . . ? N6 C38 C39 C40 -153.0(3) . . . . ? N8 C39 C40 C41 2.0(6) . . . . ? C38 C39 C40 C41 -176.4(4) . . . . ? C39 C40 C41 C47 -2.0(7) . . . . ? C47 C42 C43 C44 -1.0(6) . . . . ? C42 C43 C44 C45 0.9(6) . . . . ? C43 C44 C45 C46 0.7(6) . . . . ? C39 N8 C46 C45 178.6(3) . . . . ? Cd2 N8 C46 C45 -8.1(5) . . . . ? C39 N8 C46 C47 -1.3(5) . . . . ? Cd2 N8 C46 C47 172.0(2) . . . . ? C44 C45 C46 N8 177.9(3) . . . . ? C44 C45 C46 C47 -2.2(5) . . . . ? C40 C41 C47 C42 179.7(4) . . . . ? C40 C41 C47 C46 0.4(6) . . . . ? C43 C42 C47 C41 -179.8(4) . . . . ? C43 C42 C47 C46 -0.5(6) . . . . ? N8 C46 C47 C41 1.3(5) . . . . ? C45 C46 C47 C41 -178.6(4) . . . . ? N8 C46 C47 C42 -178.0(3) . . . . ? C45 C46 C47 C42 2.1(5) . . . . ? C50 N9 C49 C49 -159.1(4) . . . 2_655 ? C60 N9 C49 C49 79.7(4) . . . 2_655 ? Cd3 N9 C49 C49 -43.8(4) . . . 2_655 ? C60 N9 C50 C51 -168.0(3) . . . 2_655 ? C49 N9 C50 C51 69.7(4) . . . 2_655 ? Cd3 N9 C50 C51 -43.6(4) . . . 2_655 ? C58 N10 C51 C52 2.0(5) . . . . ? Cd3 N10 C51 C52 -169.8(3) . . . . ? C58 N10 C51 C50 179.6(3) . . . 2_655 ? Cd3 N10 C51 C50 7.8(4) . . . 2_655 ? N10 C51 C52 C53 0.5(6) . . . . ? C50 C51 C52 C53 -177.2(4) 2_655 . . . ? C51 C52 C53 C59 -3.0(7) . . . . ? C59 C54 C55 C56 0.1(6) . . . . ? C54 C55 C56 C57 0.9(7) . . . . ? C55 C56 C57 C58 -0.4(6) . . . . ? C51 N10 C58 C59 -2.0(5) . . . . ? Cd3 N10 C58 C59 167.7(3) . . . . ? C51 N10 C58 C57 175.9(3) . . . . ? Cd3 N10 C58 C57 -14.4(5) . . . . ? C56 C57 C58 N10 -179.2(4) . . . . ? C56 C57 C58 C59 -1.2(6) . . . . ? N10 C58 C59 C54 -179.9(3) . . . . ? C57 C58 C59 C54 2.2(5) . . . . ? N10 C58 C59 C53 -0.4(5) . . . . ? C57 C58 C59 C53 -178.3(4) . . . . ? C55 C54 C59 C58 -1.7(6) . . . . ? C55 C54 C59 C53 178.8(4) . . . . ? C52 C53 C59 C58 2.8(6) . . . . ? C52 C53 C59 C54 -177.7(4) . . . . ? C62 N11 C61 C61 -158.1(4) . . . 2_655 ? C72 N11 C61 C61 79.7(6) . . . 2_655 ? Cd4 N11 C61 C61 -42.7(5) . . . 2_655 ? C61 N11 C62 C63 70.2(5) . . . 2_655 ? C72 N11 C62 C63 -166.1(4) . . . 2_655 ? Cd4 N11 C62 C63 -44.0(5) . . . 2_655 ? C70 N12 C63 C64 1.6(6) . . . . ? Cd4 N12 C63 C64 -169.4(3) . . . . ? C70 N12 C63 C62 -178.8(4) . . . 2_655 ? Cd4 N12 C63 C62 10.2(5) . . . 2_655 ? N12 C63 C64 C65 0.8(7) . . . . ? C62 C63 C64 C65 -178.8(4) 2_655 . . . ? C63 C64 C65 C71 -2.6(7) . . . . ? C71 C66 C67 C68 1.4(6) . . . . ? C66 C67 C68 C69 0.7(7) . . . . ? C67 C68 C69 C70 -1.9(6) . . . . ? C63 N12 C70 C69 176.5(4) . . . . ? Cd4 N12 C70 C69 -14.7(5) . . . . ? C63 N12 C70 C71 -2.0(5) . . . . ? Cd4 N12 C70 C71 166.7(3) . . . . ? C68 C69 C70 N12 -177.7(4) . . . . ? C68 C69 C70 C71 0.9(6) . . . . ? C67 C66 C71 C65 177.1(4) . . . . ? C67 C66 C71 C70 -2.4(6) . . . . ? C64 C65 C71 C66 -177.5(4) . . . . ? C64 C65 C71 C70 2.1(6) . . . . ? N12 C70 C71 C66 179.8(3) . . . . ? C69 C70 C71 C66 1.3(5) . . . . ? N12 C70 C71 C65 0.2(5) . . . . ? C69 C70 C71 C65 -178.3(4) . . . . ?