#------------------------------------------------------------------------------ #$Date: 2021-09-23 04:37:01 +0300 (Thu, 23 Sep 2021) $ #$Revision: 269252 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108890.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108890 loop_ _publ_author_name 'Li, Peng' 'Zhang, Ting' 'Li, Li-Li' 'Dong, Wen-Kui' _publ_section_title ; Self-assembling of three rare structurally various homomultinuclear Cu^II^ complexes derived from a bis(salamo)-based multioxime ligand ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520621008441 _journal_volume 77 _journal_year 2021 _chemical_formula_moiety 'C29 H30 Br2 Cu2 N6 O12, C H Cl3' _chemical_formula_sum 'C30 H31 Br2 Cl3 Cu2 N6 O12' _chemical_formula_weight 1060.86 _space_group_crystal_system monoclinic _space_group_IT_number 9 _space_group_name_Hall 'C -2yc' _space_group_name_H-M_alt 'C 1 c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2020-12-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _cell_angle_alpha 90 _cell_angle_beta 101.859(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.3330(4) _cell_length_b 17.1049(4) _cell_length_c 16.3502(5) _cell_measurement_reflns_used 9688 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 26.72 _cell_measurement_theta_min 2.38 _cell_volume 3922.93(19) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 173.0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker D8 Venture' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_unetI/netI 0.0443 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 35876 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.784 _diffrn_reflns_theta_min 2.381 _exptl_absorpt_coefficient_mu 3.392 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6065 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_density_diffrn 1.796 _exptl_crystal_description block _exptl_crystal_F_000 2112 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.23 _refine_diff_density_max 0.549 _refine_diff_density_min -0.555 _refine_diff_density_rms 0.073 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.023(8) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 540 _refine_ls_number_reflns 8303 _refine_ls_number_restraints 119 _refine_ls_restrained_S_all 1.106 _refine_ls_R_factor_all 0.0299 _refine_ls_R_factor_gt 0.0258 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0373P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0666 _refine_ls_wR_factor_ref 0.0678 _reflns_Friedel_coverage 0.987 _reflns_Friedel_fraction_full 0.992 _reflns_Friedel_fraction_max 0.985 _reflns_number_gt 7711 _reflns_number_total 8303 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lo5094sup1.cif _cod_data_source_block 3 _cod_database_code 2108890 _publcif_datablock.id {150a5e8f-cf0a-41b9-955a-b5b6fde68a37} _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.509 _shelx_estimated_absorpt_t_min 0.473 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.977(8) 0.023(8) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 3. Restrained distances O12-H12 0.87 with sigma of 0.01 C29-H12 1.927642 with sigma of 0.02 Cu1-H12 2.896065 with sigma of 0.02 Cl2-C30 \\sim Cl0A-C30 with sigma of 0.02 Cl2A-C30A \\sim Cl3-C30A with sigma of 0.02 4. Uiso/Uaniso restraints and constraints Cl0A \\sim Cl1 \\sim Cl1A \\sim Cl2 \\sim Cl2A \\sim Cl3: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 5. Rigid body (RIGU) restrains C30A, Cl1A, Cl2A, Cl3 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C30, Cl0A, Cl2 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(C30A)=Sof(H30A)=Sof(Cl1A)=Sof(Cl2A)=Sof(Cl3)=1-FVAR(1) Sof(C30)=Sof(H30)=Sof(Cl0A)=Sof(Cl1)=Sof(Cl2)=FVAR(1) 7.a Ternary CH refined with riding coordinates: C30(H30), C30A(H30A) 7.b Secondary CH2 refined with riding coordinates: C8(H8a,H8b), C9(H9a,H9b), C19(H19a,H19b), C20(H20a,H20b), C29(H29a,H29b) 7.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C7(H7), C10(H10), C14(H14), C16(H16), C18(H18), C21(H21), C24(H24), C25(H25), C27(H27) 7.d Idealised Me refined as rotating group: C17(H17a,H17b,H17c), C28(H28a,H28b,H28c) 7.e Idealised tetrahedral OH refined as rotating group: O9(H9) ; _shelx_res_file ; TITL 11_a.res in Cc 11.res created by SHELXL-2018/3 at 11:07:29 on 28-Nov-2020 REM Old TITL 11 in Cc REM SHELXT solution in Cc REM R1 0.110, Rweak 0.031, Alpha 0.005, Orientation as input REM Flack x = 0.164 ( 0.005 ) from Parsons' quotients REM Formula found by SHELXT: C29 N9 O11 Cl Br4 CELL 0.71073 14.333 17.1049 16.3502 90 101.859 90 ZERR 4 0.0004 0.0004 0.0005 0 0.002 0 LATT -7 SYMM +X,-Y,0.5+Z SFAC C H Br Cl Cu N O UNIT 120 124 8 12 8 24 48 DFIX 0.87 0.01 O12 H12 SADI Cl2 C30 Cl0A C30 SADI Cl2A C30A Cl3 C30A DANG 1.927642 0.02 C29 H12 DANG 2.896065 0.02 Cu1 H12 SIMU 0.01 0.02 3.8 $Cl RIGU C30A Cl1A Cl2A Cl3 RIGU C30 Cl0A Cl2 L.S. 20 PLAN 20 SIZE 0.26 0.24 0.23 TEMP -100.15 BOND $H list 4 fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT 3 1 -2 OMIT 3 1 1 OMIT -3 1 2 OMIT 0 2 1 OMIT 0 2 -1 OMIT 2 0 2 OMIT -2 2 1 OMIT -3 1 -1 OMIT 2 2 -1 REM REM REM WGHT 0.037300 BASF 0.02255 FVAR 0.18189 0.49185 BR1 3 0.510137 0.583349 0.612765 11.00000 0.03996 0.03149 = 0.02753 0.00038 0.00937 -0.01322 BR2 3 0.195572 0.618984 0.467052 11.00000 0.04477 0.04603 = 0.03069 0.00930 0.01798 0.01711 C1 1 0.277650 0.548900 0.684860 11.00000 0.02308 0.02472 = 0.01702 -0.00187 0.00777 0.00123 C2 1 0.294383 0.629908 0.696312 11.00000 0.03514 0.02302 = 0.02350 0.00139 0.01133 0.00195 AFIX 43 H2 2 0.324182 0.657931 0.658518 11.00000 -1.20000 AFIX 0 C3 1 0.267794 0.668771 0.762009 11.00000 0.03647 0.02219 = 0.03049 -0.00704 0.00855 0.00105 AFIX 43 H3 2 0.279561 0.723227 0.769475 11.00000 -1.20000 AFIX 0 C4 1 0.223765 0.627935 0.817153 11.00000 0.02942 0.03566 = 0.02141 -0.00760 0.00776 0.00551 C5 1 0.207661 0.549260 0.809406 11.00000 0.02879 0.03575 = 0.01762 0.00094 0.01213 0.00099 AFIX 43 H5 2 0.178553 0.522418 0.848477 11.00000 -1.20000 AFIX 0 C6 1 0.234443 0.508208 0.743206 11.00000 0.02884 0.02556 = 0.01962 0.00041 0.00881 -0.00001 C7 1 0.208162 0.426650 0.736347 11.00000 0.03195 0.03116 = 0.01781 0.00615 0.01253 -0.00306 AFIX 43 H7 2 0.173834 0.406737 0.775713 11.00000 -1.20000 AFIX 0 C8 1 0.166993 0.260836 0.614667 11.00000 0.05107 0.02766 = 0.03122 -0.00267 0.01957 -0.01751 AFIX 23 H8A 2 0.166724 0.295939 0.566477 11.00000 -1.20000 H8B 2 0.103544 0.235786 0.607299 11.00000 -1.20000 AFIX 0 C9 1 0.241418 0.200122 0.617804 11.00000 0.07452 0.02149 = 0.04404 0.00033 0.03302 -0.01318 AFIX 23 H9A 2 0.234210 0.160437 0.660145 11.00000 -1.20000 H9B 2 0.232049 0.173629 0.562885 11.00000 -1.20000 AFIX 0 C10 1 0.398921 0.270640 0.529846 11.00000 0.04667 0.01935 = 0.02495 0.00208 0.01361 0.00865 AFIX 43 H10 2 0.416165 0.216975 0.530681 11.00000 -1.20000 AFIX 0 C11 1 0.432083 0.320564 0.470584 11.00000 0.03739 0.02142 = 0.01985 0.00072 0.00985 0.00624 C12 1 0.411363 0.401272 0.462002 11.00000 0.02394 0.02185 = 0.01744 -0.00270 0.00573 0.00056 C13 1 0.446547 0.442746 0.399545 11.00000 0.02505 0.02796 = 0.01621 -0.00260 0.00859 0.00012 C14 1 0.498914 0.402986 0.349157 11.00000 0.03503 0.03533 = 0.02147 0.00239 0.01491 0.00612 AFIX 43 H14 2 0.520864 0.431438 0.306902 11.00000 -1.20000 AFIX 0 C15 1 0.520411 0.323315 0.358145 11.00000 0.04154 0.03535 = 0.02572 0.00168 0.01596 0.01607 C16 1 0.486957 0.283868 0.419265 11.00000 0.04141 0.02914 = 0.02651 0.00142 0.01189 0.01553 AFIX 43 H16 2 0.501282 0.229838 0.427321 11.00000 -1.20000 AFIX 0 C17 1 0.577780 0.283685 0.303649 11.00000 0.06749 0.05356 = 0.03809 0.00877 0.03110 0.03149 AFIX 137 H17A 2 0.542290 0.284222 0.245630 11.00000 -1.50000 H17B 2 0.590292 0.229500 0.322152 11.00000 -1.50000 H17C 2 0.638402 0.311330 0.307408 11.00000 -1.50000 AFIX 0 C18 1 0.430072 0.524803 0.380323 11.00000 0.03073 0.02794 = 0.01773 0.00148 0.01102 -0.00170 AFIX 43 H18 2 0.447120 0.542908 0.330447 11.00000 -1.20000 AFIX 0 C19 1 0.409044 0.712757 0.435658 11.00000 0.08014 0.02245 = 0.02811 -0.00007 0.02001 -0.01098 AFIX 23 H19A 2 0.478362 0.711790 0.459489 11.00000 -1.20000 H19B 2 0.374469 0.710039 0.482139 11.00000 -1.20000 AFIX 0 C20 1 0.383101 0.785696 0.386405 11.00000 0.06472 0.02183 = 0.04110 0.00222 0.02881 -0.00158 AFIX 23 H20A 2 0.318135 0.780975 0.351561 11.00000 -1.20000 H20B 2 0.384117 0.830837 0.424473 11.00000 -1.20000 AFIX 0 C21 1 0.482290 0.873457 0.237249 11.00000 0.03563 0.02873 = 0.04428 0.00019 0.01394 -0.00065 AFIX 43 H21 2 0.517868 0.829135 0.226500 11.00000 -1.20000 AFIX 0 C22 1 0.482931 0.944982 0.186377 11.00000 0.03503 0.02920 = 0.04322 0.00358 0.01345 -0.00562 C23 1 0.525078 0.941199 0.116139 11.00000 0.03299 0.03605 = 0.04227 0.00295 0.00888 -0.00239 C24 1 0.530666 1.006831 0.067885 11.00000 0.04538 0.04744 = 0.04447 0.01152 0.01676 -0.00690 AFIX 43 H24 2 0.561494 1.003804 0.021801 11.00000 -1.20000 AFIX 0 C25 1 0.491526 1.076730 0.086568 11.00000 0.05052 0.03225 = 0.05151 0.01514 0.00724 -0.00341 AFIX 43 H25 2 0.494775 1.122039 0.053667 11.00000 -1.20000 AFIX 0 C26 1 0.447924 1.079209 0.153618 11.00000 0.04978 0.03027 = 0.06322 0.00849 0.01270 -0.00014 C27 1 0.443326 1.014946 0.206054 11.00000 0.04749 0.03560 = 0.05041 0.00630 0.01935 -0.00074 AFIX 43 H27 2 0.414291 1.019102 0.253136 11.00000 -1.20000 AFIX 0 C28 1 0.605843 0.346573 0.673935 11.00000 0.07284 0.14518 = 0.09988 -0.02704 0.01781 0.01932 AFIX 137 H28A 2 0.573877 0.323387 0.620719 11.00000 -1.50000 H28B 2 0.655963 0.311182 0.702274 11.00000 -1.50000 H28C 2 0.634246 0.396730 0.663385 11.00000 -1.50000 AFIX 0 C29 1 0.537143 0.358996 0.726211 11.00000 0.06720 0.04694 = 0.06848 0.00254 0.00784 0.00719 AFIX 23 H29A 2 0.571934 0.375740 0.782163 11.00000 -1.20000 H29B 2 0.506292 0.308335 0.733174 11.00000 -1.20000 AFIX 0 CU1 5 0.315081 0.399526 0.605750 11.00000 0.03324 0.01548 = 0.02056 0.00117 0.01500 -0.00207 CU2 5 0.349209 0.558618 0.526223 11.00000 0.03319 0.01725 = 0.01801 0.00117 0.01399 -0.00129 N1 6 0.193255 0.669575 0.885742 11.00000 0.03929 0.04439 = 0.02913 -0.01192 0.01095 0.00914 N2 6 0.227126 0.378882 0.681811 11.00000 0.03765 0.01899 = 0.02355 0.00239 0.01564 -0.00724 N3 6 0.348029 0.293026 0.581441 11.00000 0.04426 0.01938 = 0.02655 0.00791 0.01494 0.00188 N4 6 0.395356 0.575429 0.422631 11.00000 0.03566 0.01755 = 0.02088 0.00419 0.01294 -0.00058 N5 6 0.435336 0.870179 0.294719 11.00000 0.04594 0.02241 = 0.04077 0.00502 0.01148 -0.00274 N6 6 0.404725 1.152354 0.173274 11.00000 0.08026 0.03017 = 0.08920 0.00753 0.02984 0.00765 O1 7 0.299745 0.512161 0.620301 11.00000 0.03370 0.02004 = 0.02022 -0.00034 0.01439 -0.00234 O2 7 0.205100 0.740160 0.890919 11.00000 0.07037 0.04037 = 0.05293 -0.02114 0.02565 0.00818 O3 7 0.157835 0.630702 0.935122 11.00000 0.05634 0.05855 = 0.03050 -0.00598 0.02173 0.01178 O4 7 0.185703 0.305520 0.691054 11.00000 0.06365 0.02491 = 0.03103 -0.00342 0.02907 -0.01974 O5 7 0.338074 0.232368 0.638435 11.00000 0.05829 0.02368 = 0.03960 0.01810 0.02251 0.00346 O6 7 0.360814 0.437608 0.509139 11.00000 0.03149 0.01674 = 0.02061 0.00005 0.01400 -0.00111 O7 7 0.383086 0.647994 0.379998 11.00000 0.05346 0.01820 = 0.02050 0.00500 0.01667 -0.00107 O8 7 0.451301 0.797119 0.334203 11.00000 0.05067 0.02581 = 0.04753 0.01350 0.01938 0.00054 O9 7 0.559976 0.871507 0.098279 11.00000 0.05071 0.03472 = 0.05204 0.00090 0.02890 -0.00187 AFIX 147 H9 2 0.601264 0.878456 0.069221 11.00000 -1.50000 AFIX 0 O10 7 0.372481 1.155246 0.237017 11.00000 0.11999 0.04277 = 0.11508 0.00434 0.05650 0.02489 O11 7 0.404851 1.208580 0.126075 11.00000 0.12381 0.03453 = 0.10919 0.02499 0.02714 0.01573 O12 7 0.462899 0.416079 0.696042 11.00000 0.04401 0.03343 = 0.03421 -0.00076 0.00780 -0.00095 H12 2 0.497211 0.456275 0.681421 11.00000 -1.50000 PART 1 C30 1 0.736908 0.431711 0.869749 21.00000 0.07439 0.11757 = 0.10365 0.04307 0.00560 0.04382 AFIX 13 H30 2 0.725321 0.384382 0.833161 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C30A 1 0.791059 0.507861 0.895135 -21.00000 0.09018 0.06927 = 0.09196 -0.00760 -0.00236 -0.00631 AFIX 13 H30A 2 0.852597 0.536130 0.897341 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 CL0A 4 0.859780 0.439030 0.931925 21.00000 0.07842 0.17353 = 0.14848 0.02110 -0.02384 0.00163 CL1 4 0.723882 0.518370 0.816002 21.00000 0.18287 0.22817 = 0.20401 0.04107 0.02609 0.03629 PART 0 PART 2 CL1A 4 0.717251 0.518284 0.796676 -21.00000 0.04172 0.08124 = 0.06050 0.00303 0.01507 -0.00327 PART 0 PART 1 CL2 4 0.661428 0.437933 0.944505 21.00000 0.09926 0.13460 = 0.12087 0.05746 0.04200 0.05183 PART 0 PART 2 CL2A 4 0.735701 0.541649 0.972290 -21.00000 0.10086 0.22613 = 0.11527 -0.03494 0.01140 0.01945 CL3 4 0.810937 0.406519 0.903976 -21.00000 0.19336 0.08883 = 0.12749 0.02401 0.01719 0.00251 HKLF 4 REM 11_a.res in Cc REM wR2 = 0.0678, GooF = S = 1.055, Restrained GooF = 1.106 for all data REM R1 = 0.0258 for 7711 Fo > 4sig(Fo) and 0.0299 for all 8303 data REM 540 parameters refined using 119 restraints END WGHT 0.0373 0.0000 REM Highest difference peak 0.549, deepest hole -0.555, 1-sigma level 0.073 Q1 1 0.7230 0.6508 1.0175 11.00000 0.05 0.55 Q2 1 0.4383 0.3726 0.7165 11.00000 0.05 0.43 Q3 1 0.6797 0.4911 1.0043 11.00000 0.05 0.39 Q4 1 0.6987 0.6006 1.0505 11.00000 0.05 0.37 Q5 1 0.6574 0.4012 0.5865 11.00000 0.05 0.30 Q6 1 0.4691 0.6114 0.6025 11.00000 0.05 0.30 Q7 1 0.7253 0.5103 1.0537 11.00000 0.05 0.30 Q8 1 0.2731 0.5853 0.4887 11.00000 0.05 0.30 Q9 1 0.3963 1.1090 0.3017 11.00000 0.05 0.28 Q10 1 0.5639 0.6008 0.6361 11.00000 0.05 0.26 Q11 1 0.6609 0.3224 0.6207 11.00000 0.05 0.26 Q12 1 0.6185 0.3913 0.7660 11.00000 0.05 0.25 Q13 1 0.7416 0.4822 0.6186 11.00000 0.05 0.24 Q14 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257.67 42.40 -1 17 0 273.07 15.90 0 -16 0 35.00 3.30 0 -16 0 46.70 22.60 0 16 0 26.40 4.00 0 16 0 32.20 3.30 0 16 0 30.40 18.70 -1 -15 0 28.30 4.10 -1 -15 0 27.20 3.10 -1 -15 0 30.70 16.20 1 15 0 28.50 4.10 1 15 0 29.80 3.20 1 15 0 17.20 14.40 -2 -14 0 357.26 18.60 -2 -14 0 371.46 17.60 -2 -14 0 380.96 46.90 2 14 0 317.07 17.30 2 14 0 316.87 18.30 2 14 0 378.76 45.00 -3 -13 0 31.30 3.90 -3 -13 0 21.70 15.10 -3 -13 0 34.10 3.40 3 13 0 32.70 14.70 3 13 0 40.50 4.20 3 13 0 37.50 3.50 -4 -12 0 273.67 14.40 -4 -12 0 272.87 15.00 -4 -12 0 274.67 37.90 4 12 0 271.37 15.00 4 12 0 286.87 14.50 4 12 0 287.07 37.30 -5 -11 0 548.75 53.79 -5 -11 0 501.05 24.90 -5 -11 0 508.35 24.70 5 11 0 504.35 25.00 5 11 0 484.95 49.60 5 11 0 479.85 24.50 -6 -10 0 334.57 40.10 -6 -10 0 279.07 13.70 6 10 0 229.98 33.50 6 10 0 245.18 13.60 6 10 0 239.78 13.50 -7 -9 0 166.38 9.10 -7 -9 0 171.98 34.00 7 9 0 153.18 9.00 7 9 0 109.99 24.00 7 9 0 150.28 8.80 -8 -8 0 569.04 56.39 -8 -8 0 551.74 26.60 8 8 0 561.64 53.69 8 8 0 508.95 26.50 8 8 0 542.05 26.20 -9 -7 0 12.30 12.00 -9 -7 0 7.00 2.00 9 7 0 0.90 9.00 9 7 0 0.60 1.30 9 7 0 1.10 1.20 -10 -6 0 83.19 25.50 -10 -6 0 102.39 6.60 10 6 0 91.79 5.70 10 6 0 91.99 6.50 10 6 0 82.79 24.50 10 6 0 96.09 5.90 -11 -5 0 91.59 6.70 -11 -5 0 113.49 29.70 11 5 0 111.09 30.10 11 5 0 106.19 6.10 11 5 0 99.29 6.90 11 5 0 98.29 5.90 -12 -4 0 0.60 10.50 -12 -4 0 1.80 1.60 12 4 0 1.50 1.20 12 4 0 3.10 1.80 12 4 0 -16.60 8.20 -13 -3 0 1.20 2.10 -13 -3 0 -2.80 11.90 13 3 0 1.00 1.60 13 3 0 1.10 1.40 13 3 0 -9.80 11.60 13 3 0 3.20 1.30 -14 -2 0 58.09 25.80 -14 -2 0 65.99 5.70 14 2 0 72.69 4.70 14 2 0 66.69 5.70 14 2 0 65.69 4.50 -15 -1 0 11.30 23.40 -15 -1 0 14.40 3.10 -15 -1 0 -1.20 15.10 15 1 0 18.90 2.40 15 1 0 15.70 3.00 -16 0 0 26.10 3.90 -16 0 0 38.40 23.20 16 0 0 22.70 3.60 16 0 0 27.30 2.70 -17 1 0 17.30 18.60 -17 1 0 3.50 28.70 -17 1 0 3.40 2.30 17 -1 0 1.00 1.20 17 -1 0 1.10 2.60 3 -21 0 27.20 5.50 3 -21 0 27.10 2.60 -3 21 0 17.30 4.20 -3 21 0 18.70 2.60 2 -20 0 124.69 7.20 2 -20 0 118.79 10.10 -2 20 0 125.39 7.30 -2 20 0 126.59 9.90 1 -19 0 46.70 4.00 1 -19 0 39.80 25.30 1 -19 0 47.90 6.10 -1 19 0 39.90 5.60 -1 19 0 40.50 3.80 -1 19 0 48.90 24.70 0 -18 0 32.50 3.60 0 -18 0 37.80 5.80 0 18 0 36.70 5.30 0 18 0 33.00 3.60 -1 -17 0 246.28 42.30 -1 -17 0 256.47 14.00 -1 -17 0 254.67 15.60 1 17 0 278.57 15.80 1 17 0 327.97 44.80 1 17 0 263.17 14.00 -2 -16 0 149.69 8.60 -2 -16 0 180.68 41.10 -2 -16 0 152.48 9.90 2 16 0 135.69 8.40 2 16 0 136.49 9.60 2 16 0 96.79 26.00 -3 -15 0 35.20 4.40 -3 -15 0 39.30 19.50 -3 -15 0 35.70 3.80 3 15 0 33.70 3.60 3 15 0 21.40 17.70 3 15 0 32.10 4.40 -4 -14 0 8.10 2.30 -4 -14 0 8.60 2.20 -4 -14 0 -2.00 11.60 4 14 0 12.40 2.60 4 14 0 8.30 9.60 4 14 0 11.40 2.80 -5 -13 0 100.09 6.50 -5 -13 0 52.79 20.70 -5 -13 0 101.19 6.90 5 13 0 89.79 6.80 5 13 0 79.19 24.30 5 13 0 91.29 6.40 -6 -12 0 117.39 7.90 -6 -12 0 117.69 7.90 -6 -12 0 145.39 34.10 6 12 0 131.89 8.30 6 12 0 136.49 8.00 6 12 0 137.09 30.60 -7 -11 0 3.10 11.90 -7 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213.98 37.40 -8 -12 0 245.48 14.10 8 12 0 248.08 14.00 8 12 0 268.07 14.20 8 12 0 286.37 48.70 -9 -11 0 160.38 37.00 9 11 0 110.59 27.80 9 11 0 172.38 9.90 -10 -10 0 341.37 52.19 10 10 0 414.56 20.70 10 10 0 430.56 50.99 -11 -9 0 328.77 80.39 11 9 0 325.97 46.60 11 9 0 373.96 18.50 11 9 0 359.96 19.20 11 9 0 357.86 18.30 -12 -8 0 239.08 49.40 -12 -8 0 215.98 14.00 12 8 0 238.78 16.00 12 8 0 262.37 13.30 12 8 0 326.97 44.40 12 8 0 275.97 13.60 -13 -7 0 100.89 7.50 -13 -7 0 84.89 27.80 13 7 0 101.89 6.40 13 7 0 58.59 25.50 13 7 0 97.89 7.40 13 7 0 103.89 6.50 -14 -6 0 14.20 18.90 -14 -6 0 5.20 2.70 14 6 0 1.90 2.30 14 6 0 3.10 1.60 14 6 0 2.60 1.50 14 6 0 -7.60 16.20 -15 -5 0 60.99 6.30 -15 -5 0 27.30 28.80 15 5 0 64.49 4.60 15 5 0 65.29 4.50 15 5 0 139.99 37.40 15 5 0 72.29 6.40 -16 -4 0 94.59 7.70 -16 -4 0 29.00 43.80 16 4 0 61.39 30.00 16 4 0 82.49 7.20 16 4 0 79.79 5.10 16 4 0 91.49 5.40 -17 -3 0 -16.90 29.60 -17 -3 0 16.80 3.70 -17 -3 0 17.50 22.60 17 3 0 12.20 1.60 17 3 0 9.80 3.00 17 3 0 12.50 1.70 -1 -21 0 12.90 4.50 -1 -21 0 11.30 2.70 1 21 0 10.20 2.60 1 21 0 14.70 4.00 -2 -20 0 134.59 8.50 2 20 0 120.49 35.40 2 20 0 122.09 8.10 2 20 0 121.09 9.90 -3 -19 0 249.68 13.80 -3 -19 0 248.98 15.30 -3 -19 0 321.37 62.09 3 19 0 217.18 49.70 3 19 0 231.38 15.00 3 19 0 234.48 13.50 -4 -18 0 139.59 8.90 -4 -18 0 145.59 9.90 4 18 0 120.69 9.50 4 18 0 119.09 8.40 -5 -17 0 226.18 51.89 -5 -17 0 218.58 13.70 -5 -17 0 209.68 13.80 5 17 0 224.78 12.80 5 17 0 225.88 13.80 5 17 0 275.17 43.70 -6 -16 0 174.58 42.00 -6 -16 0 132.99 9.20 6 16 0 126.39 8.70 6 16 0 123.49 9.00 6 16 0 99.69 31.20 -7 -15 0 243.88 48.80 7 15 0 153.48 10.10 7 15 0 116.29 31.10 -8 -14 0 252.07 44.60 8 14 0 208.48 42.40 8 14 0 212.48 12.60 8 14 0 203.08 12.80 -9 -13 0 55.99 22.70 9 13 0 71.39 25.30 9 13 0 86.49 6.60 9 13 0 85.59 6.80 -10 -12 0 106.39 31.20 10 12 0 66.89 6.10 10 12 0 67.09 5.70 10 12 0 46.00 23.50 -11 -11 0 147.79 35.60 11 11 0 162.38 42.10 11 11 0 171.78 10.30 11 11 0 177.48 11.00 -12 -10 0 93.79 7.50 -12 -10 0 98.89 33.10 12 10 0 109.59 32.70 12 10 0 102.69 6.90 12 10 0 100.09 6.80 12 10 0 101.39 7.70 -13 -9 0 125.99 35.20 -13 -9 0 107.49 8.00 13 9 0 97.19 6.60 13 9 0 101.99 6.70 13 9 0 89.59 7.60 13 9 0 114.39 36.70 -14 -8 0 18.20 21.20 -14 -8 0 40.30 5.50 14 8 0 25.20 3.10 14 8 0 25.40 3.40 14 8 0 13.20 24.80 14 8 0 22.60 3.90 -15 -7 0 4.80 3.00 -15 -7 0 19.90 23.90 15 7 0 1.20 2.30 15 7 0 1.00 1.40 15 7 0 4.10 1.70 15 7 0 27.50 19.40 -16 -6 0 -1.20 21.40 -16 -6 0 23.20 4.50 16 6 0 34.20 3.10 16 6 0 23.00 2.90 16 6 0 30.00 4.90 16 6 0 -7.30 24.50 -17 -5 0 20.70 25.40 -17 -5 0 18.00 5.10 17 5 0 -22.80 23.30 17 5 0 10.30 3.20 -3 -21 0 26.10 3.80 -3 -21 0 16.30 4.00 3 21 0 23.10 3.60 3 21 0 23.60 4.70 -4 -20 0 112.29 10.70 -4 -20 0 130.19 8.70 4 20 0 117.49 9.70 4 20 0 109.39 8.10 -5 -19 0 42.20 6.00 -5 -19 0 30.00 24.60 -5 -19 0 41.70 4.80 5 19 0 33.80 4.50 5 19 0 33.10 5.20 5 19 0 26.60 24.80 -6 -18 0 12.80 3.10 -6 -18 0 45.00 24.10 6 18 0 17.40 4.10 6 18 0 16.80 3.50 6 18 0 12.60 17.50 -7 -17 0 26.00 4.00 -7 -17 0 22.10 21.80 7 17 0 32.20 4.40 7 17 0 30.50 4.70 -8 -16 0 79.39 6.80 -8 -16 0 50.69 27.60 8 16 0 82.09 6.80 8 16 0 66.79 29.40 -9 -15 0 52.69 26.30 -9 -15 0 48.30 5.60 9 15 0 61.19 26.70 9 15 0 58.19 5.70 9 15 0 59.09 5.70 -10 -14 0 31.50 22.70 -10 -14 0 38.50 5.00 10 14 0 44.90 5.00 10 14 0 1.60 17.30 10 14 0 45.40 5.20 -11 -13 0 40.40 5.00 -11 -13 0 5.70 18.90 11 13 0 51.99 23.90 11 13 0 29.50 4.20 11 13 0 23.20 3.90 -12 -12 0 29.20 4.30 -12 -12 0 44.60 26.20 12 12 0 34.80 5.20 12 12 0 32.60 4.30 12 12 0 37.90 4.50 12 12 0 64.19 28.30 -13 -11 0 18.00 3.80 -13 -11 0 -0.30 19.10 13 11 0 18.60 3.10 13 11 0 21.40 3.40 13 11 0 20.60 3.90 13 11 0 30.60 22.90 -14 -10 0 43.10 5.90 -14 -10 0 40.90 24.40 14 10 0 44.60 4.60 14 10 0 45.70 5.70 14 10 0 54.89 4.80 14 10 0 50.89 25.90 -15 -9 0 47.30 26.90 -15 -9 0 47.80 6.10 15 9 0 24.70 4.20 15 9 0 -22.20 21.80 15 9 0 33.10 3.80 15 9 0 30.80 3.70 -16 -8 0 -12.80 25.80 -16 -8 0 30.90 5.00 16 8 0 16.40 3.60 16 8 0 24.10 3.10 16 8 0 13.70 31.60 16 8 0 19.70 2.80 -6 -20 0 31.80 4.80 6 20 0 47.90 6.20 6 20 0 39.50 5.00 -7 -19 0 118.59 53.19 -7 -19 0 102.19 8.30 7 19 0 117.89 9.20 7 19 0 114.99 36.80 7 19 0 108.79 8.30 -8 -18 0 48.40 30.70 -8 -18 0 65.29 6.60 8 18 0 74.29 6.70 8 18 0 67.19 6.90 8 18 0 20.30 20.90 -9 -17 0 76.09 31.80 -9 -17 0 74.39 7.10 9 17 0 72.49 6.80 9 17 0 57.09 36.20 9 17 0 85.39 7.40 -10 -16 0 104.79 9.20 10 16 0 94.19 8.00 10 16 0 95.29 8.10 -11 -15 0 36.30 7.20 -11 -15 0 41.90 29.30 11 15 0 39.30 5.10 11 15 0 31.30 4.80 -12 -14 0 6.40 3.00 -12 -14 0 -0.80 27.10 12 14 0 10.00 3.40 12 14 0 11.30 2.90 12 14 0 20.50 23.40 -13 -13 0 5.80 2.90 -13 -13 0 14.60 24.10 13 13 0 9.10 3.30 13 13 0 14.10 3.00 13 13 0 -18.70 23.10 13 13 0 13.00 3.10 -14 -12 0 59.19 38.20 -14 -12 0 57.89 7.30 14 12 0 80.09 6.10 14 12 0 70.09 30.20 14 12 0 77.29 6.20 14 12 0 73.89 7.30 -15 -11 0 96.79 9.00 -15 -11 0 146.19 48.80 15 11 0 89.09 8.40 15 11 0 35.90 31.70 15 11 0 107.89 7.20 15 11 0 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9.40 9 5 -9 96.39 22.20 9 5 -9 91.49 4.70 9 5 -9 93.29 6.50 -9 -5 9 77.59 5.80 -9 -5 9 69.69 4.60 -9 -5 9 59.29 18.90 8 6 -9 445.46 22.40 -8 -6 9 438.76 21.00 -8 -6 9 438.36 21.90 -8 -6 9 385.26 45.00 7 7 -9 1069.19 50.79 7 7 -9 1046.30 49.70 -7 -7 9 1056.29 49.70 -7 -7 9 1107.89 82.99 -7 -7 9 1056.39 50.29 6 8 -9 2.30 1.60 6 8 -9 0.50 6.10 6 8 -9 2.10 1.50 -6 -8 9 1.40 1.30 -6 -8 9 1.20 1.30 -6 -8 9 2.90 8.10 5 9 -9 209.78 11.40 5 9 -9 201.08 31.20 5 9 -9 207.28 11.10 -5 -9 9 181.68 31.50 -5 -9 9 183.78 10.80 -5 -9 9 173.78 10.70 4 10 -9 -1.40 7.50 4 10 -9 3.60 2.10 4 10 -9 1.90 1.60 -4 -10 9 1.50 1.70 -4 -10 9 1.30 9.20 -4 -10 9 1.30 1.50 3 11 -9 11.10 11.90 3 11 -9 4.30 1.90 3 11 -9 3.00 2.10 -3 -11 9 6.10 11.90 -3 -11 9 2.00 1.70 -3 -11 9 3.10 1.70 2 12 -9 78.29 6.60 2 12 -9 80.69 25.90 2 12 -9 79.19 6.00 -2 -12 9 82.09 5.80 -2 -12 9 43.50 20.90 -2 -12 9 77.29 6.40 1 13 -9 126.89 8.30 1 13 -9 106.39 31.00 1 13 -9 134.59 9.30 -1 -13 9 128.59 8.10 -1 -13 9 126.59 8.90 -1 -13 9 147.19 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269.87 33.00 -10 -2 9 241.78 13.00 9 3 -9 9.60 2.40 9 3 -9 7.10 7.80 -9 -3 9 6.70 1.00 -9 -3 9 6.20 1.80 -9 -3 9 4.30 6.90 8 4 -9 33.50 3.80 8 4 -9 17.00 9.80 8 4 -9 34.00 2.70 -8 -4 9 35.50 3.50 -8 -4 9 35.20 2.70 -8 -4 9 32.20 12.30 7 5 -9 191.58 27.10 7 5 -9 213.98 12.50 -7 -5 9 239.28 12.40 -7 -5 9 231.78 11.60 -7 -5 9 246.68 31.40 6 6 -9 905.01 44.10 6 6 -9 873.41 44.80 -6 -6 9 984.20 73.09 -6 -6 9 957.20 44.20 -6 -6 9 1002.00 44.80 5 7 -9 450.85 24.20 5 7 -9 453.55 23.70 -5 -7 9 511.75 24.10 -5 -7 9 521.65 49.90 -5 -7 9 512.85 23.90 4 8 -9 438.76 21.90 4 8 -9 432.56 21.70 4 8 -9 393.16 42.90 -4 -8 9 428.36 21.60 -4 -8 9 430.96 21.60 -4 -8 9 463.75 48.30 3 9 -9 259.17 13.70 3 9 -9 217.88 32.50 3 9 -9 253.27 13.50 -3 -9 9 243.28 13.40 -3 -9 9 245.18 35.80 -3 -9 9 235.58 13.20 2 10 -9 155.88 32.90 2 10 -9 145.89 9.80 2 10 -9 144.99 9.40 -2 -10 9 194.68 38.70 -2 -10 9 171.18 9.50 -2 -10 9 180.68 10.00 1 11 -9 12.90 2.50 1 11 -9 7.20 9.40 1 11 -9 15.60 3.50 -1 -11 9 10.10 2.40 -1 -11 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10 82.59 26.40 -16 6 10 64.39 4.90 -15 5 10 32.10 16.40 -15 5 10 43.20 4.00 14 -4 -10 42.70 4.40 -14 4 10 25.20 15.00 -14 4 10 28.60 16.10 -14 4 10 33.70 3.70 13 -3 -10 105.29 7.00 -13 3 10 92.59 6.30 -13 3 10 60.69 20.30 12 -2 -10 54.39 4.80 -12 2 10 30.30 13.00 -12 2 10 38.50 3.90 11 -1 -10 284.97 32.70 11 -1 -10 292.87 16.50 -11 1 10 330.67 16.10 -11 1 10 335.87 35.80 10 0 -10 708.53 52.89 10 0 -10 665.63 33.50 -10 0 10 688.53 33.10 -10 0 10 676.53 31.60 -10 0 10 686.73 31.70 -10 0 10 727.93 55.19 9 1 -10 59.59 14.70 9 1 -10 65.89 5.40 -9 -1 10 82.39 19.10 -9 -1 10 72.29 5.20 -9 -1 10 66.79 3.90 8 2 -10 52.29 4.60 8 2 -10 46.90 13.50 -8 -2 10 58.09 4.50 -8 -2 10 49.10 4.60 7 3 -10 185.18 24.80 7 3 -10 208.58 12.20 -7 -3 10 228.98 11.20 -7 -3 10 230.38 27.80 -7 -3 10 224.88 12.00 6 4 -10 249.78 12.50 6 4 -10 250.07 13.30 6 4 -10 228.88 27.70 -6 -4 10 235.98 12.40 -6 -4 10 229.68 12.80 -6 -4 10 245.88 29.60 5 5 -10 1047.30 49.60 5 5 -10 1011.60 71.99 5 5 -10 1070.19 49.10 -5 -5 10 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9.40 2.30 -14 10 10 40.30 3.80 -14 10 10 43.70 3.10 -14 10 10 44.70 4.50 -14 10 10 65.79 19.20 -13 9 10 85.39 32.80 -13 9 10 111.99 7.00 -13 9 10 107.09 6.10 -12 8 10 298.87 15.10 -12 8 10 271.27 31.40 -12 8 10 317.47 34.60 -12 8 10 285.57 14.50 -11 7 10 -0.60 7.00 -11 7 10 2.10 1.40 -11 7 10 3.20 7.10 -11 7 10 2.20 1.50 -10 6 10 206.48 11.10 -10 6 10 205.28 10.90 -10 6 10 206.18 10.90 -10 6 10 216.48 24.00 -10 6 10 193.88 22.10 -9 5 10 70.19 12.10 -9 5 10 66.69 4.60 -9 5 10 67.89 13.40 -9 5 10 63.89 4.50 -9 5 10 64.69 4.60 -8 4 10 75.59 5.10 -8 4 10 77.09 5.20 -8 4 10 76.39 5.00 -8 4 10 89.19 11.30 -8 4 10 93.89 11.70 -7 3 10 230.88 11.80 -7 3 10 230.78 17.60 -7 3 10 233.58 18.10 -7 3 10 224.38 12.10 -7 3 10 229.38 11.90 -6 2 10 738.13 35.00 -6 2 10 732.33 41.30 -6 2 10 746.83 35.30 5 -1 -10 1687.03 80.89 -5 1 10 1574.84 81.79 -5 1 10 1518.45 73.19 -5 1 10 1556.14 73.49 4 0 -10 2360.26 118.69 4 0 -10 2417.56 107.99 -4 0 10 2307.67 107.79 -4 0 10 2336.77 119.79 -4 0 10 2290.57 108.09 3 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37.80 4.00 6 8 -14 13.80 11.70 6 8 -14 13.90 3.00 6 8 -14 15.70 3.50 -6 -8 14 24.50 16.00 -6 -8 14 17.50 3.10 5 9 -14 20.30 3.60 5 9 -14 6.00 10.50 -5 -9 14 28.50 15.80 -5 -9 14 25.90 3.80 -5 -9 14 29.90 4.00 -4 -10 14 47.20 5.00 -4 -10 14 50.19 5.20 -4 -10 14 54.79 24.60 3 11 -14 -2.60 13.00 3 11 -14 4.20 2.40 -3 -11 14 5.90 2.50 -3 -11 14 0.50 15.90 -3 -11 14 5.40 2.70 2 12 -14 81.99 7.70 2 12 -14 43.40 21.00 -2 -12 14 124.79 54.79 -2 -12 14 92.69 7.20 -2 -12 14 92.19 7.70 1 13 -14 28.30 21.80 1 13 -14 43.30 5.90 -1 -13 14 46.30 5.70 -1 -13 14 37.90 4.80 -1 -13 14 17.20 18.20 0 14 -14 28.40 5.20 0 14 -14 33.90 26.00 0 -14 14 35.60 4.70 0 -14 14 9.90 23.40 0 -14 14 37.70 5.60 -1 15 -14 55.19 27.30 -1 15 -14 6.30 3.50 1 -15 14 -4.00 19.80 1 -15 14 6.60 3.30 1 -15 14 13.30 3.40 -15 3 14 21.40 18.60 -15 3 14 33.10 4.50 -14 2 14 47.70 5.00 -14 2 14 51.89 18.60 -13 1 14 81.49 6.50 -13 1 14 103.19 23.40 12 0 -14 29.50 4.60 12 0 -14 33.50 13.80 -12 0 14 28.80 2.30 -12 0 14 32.50 16.10 -12 0 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73.69 6.20 -1 -11 14 71.59 6.70 0 12 -14 17.60 4.50 0 12 -14 4.60 17.40 0 -12 14 21.40 3.80 0 -12 14 18.60 4.20 0 -12 14 25.20 19.80 -1 13 -14 78.49 33.70 -1 13 -14 86.09 8.20 1 -13 14 82.89 10.70 1 -13 14 57.39 28.70 1 -13 14 73.19 6.60 -2 14 -14 -22.30 21.50 -2 14 -14 25.10 4.90 2 -14 14 31.60 4.50 2 -14 14 23.20 24.50 2 -14 14 27.80 5.10 -14 4 14 60.79 5.50 -14 4 14 58.89 16.90 -13 3 14 71.89 5.80 -13 3 14 61.49 3.80 -13 3 14 65.19 16.70 -13 3 14 61.89 3.80 -12 2 14 19.60 2.40 -12 2 14 28.60 3.90 -12 2 14 25.80 2.50 -12 2 14 24.50 10.70 -12 2 14 29.10 11.90 -11 1 14 19.20 10.00 -11 1 14 11.00 1.90 -11 1 14 11.50 2.60 -11 1 14 11.10 1.90 10 0 -14 213.88 24.50 -10 0 14 197.88 10.60 -10 0 14 191.48 24.60 -10 0 14 201.98 11.80 9 1 -14 14.60 8.70 -9 -1 14 20.50 2.80 -9 -1 14 3.00 9.60 -9 -1 14 21.90 3.40 8 2 -14 136.19 20.20 -8 -2 14 118.99 8.10 -8 -2 14 128.89 20.80 -8 -2 14 115.09 7.30 7 3 -14 153.48 22.70 7 3 -14 135.09 8.40 -7 -3 14 136.39 8.90 -7 -3 14 139.19 8.40 -7 -3 14 135.59 23.70 6 4 -14 313.77 16.20 6 4 -14 348.17 36.30 -6 -4 14 296.27 35.70 -6 -4 14 281.57 16.90 -6 -4 14 299.57 16.00 5 5 -14 34.30 4.10 5 5 -14 39.80 16.00 -5 -5 14 27.60 3.70 -5 -5 14 20.00 13.30 4 6 -14 21.30 3.50 4 6 -14 7.90 7.70 -4 -6 14 12.30 10.60 -4 -6 14 19.00 3.20 3 7 -14 199.18 30.20 3 7 -14 183.68 11.70 -3 -7 14 250.97 36.80 -3 -7 14 185.18 12.70 2 8 -14 408.86 22.20 2 8 -14 405.26 49.10 -2 -8 14 414.36 22.10 -2 -8 14 476.55 53.79 -1 -9 14 97.19 30.10 0 10 -14 100.39 8.60 0 10 -14 57.39 20.40 0 -10 14 126.19 35.40 0 -10 14 126.39 8.80 -1 11 -14 87.39 7.90 -1 11 -14 60.69 25.20 1 -11 14 72.09 6.40 1 -11 14 83.99 7.60 1 -11 14 91.89 35.40 -2 12 -14 60.49 33.10 -2 12 -14 82.89 8.10 2 -12 14 47.00 29.50 2 -12 14 98.39 7.20 2 -12 14 77.79 7.70 -3 13 -14 9.60 3.70 -3 13 -14 55.49 27.20 3 -13 14 6.40 3.00 3 -13 14 0.20 19.80 3 -13 14 9.90 3.00 -14 6 14 31.40 3.90 -14 6 14 28.00 3.60 -14 6 14 27.10 2.70 -13 5 14 29.30 3.90 -13 5 14 11.30 8.60 -13 5 14 27.00 2.80 -13 5 14 23.00 2.80 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13.80 5 1 -14 31.90 10.60 -5 -1 14 25.50 3.80 -5 -1 14 20.50 3.20 -5 -1 14 26.90 10.30 4 2 -14 91.19 6.50 4 2 -14 71.79 16.40 -4 -2 14 80.89 6.50 -4 -2 14 84.09 6.30 -4 -2 14 89.59 20.00 3 3 -14 13.60 10.00 3 3 -14 13.00 2.90 -3 -3 14 22.10 11.30 -3 -3 14 12.80 2.60 2 4 -14 11.90 12.10 2 4 -14 32.40 4.30 -2 -4 14 26.00 3.80 1 5 -14 606.34 61.49 1 5 -14 598.14 30.30 -1 -5 14 600.24 30.00 -1 -5 14 590.34 30.00 -1 -5 14 594.34 57.09 0 6 -14 303.87 16.70 0 6 -14 269.27 38.70 0 -6 14 281.07 16.00 0 -6 14 312.17 40.80 0 -6 14 289.57 16.40 -1 7 -14 -0.60 2.60 1 -7 14 2.60 2.10 1 -7 14 1.20 11.70 1 -7 14 1.10 1.80 -2 8 -14 29.90 5.00 -2 8 -14 24.60 17.60 2 -8 14 29.90 4.30 2 -8 14 63.69 23.10 -3 9 -14 30.30 17.00 -3 9 -14 26.50 4.60 3 -9 14 38.60 5.60 3 -9 14 23.20 4.20 -4 10 -14 7.20 22.30 -4 10 -14 0.60 2.70 4 -10 14 -28.40 15.90 4 -10 14 4.50 2.20 4 -10 14 6.30 3.30 4 -10 14 3.30 2.50 -5 11 -14 27.30 5.20 -5 11 -14 -3.50 26.00 5 -11 14 30.40 4.50 5 -11 14 38.20 28.70 5 -11 14 28.80 4.40 5 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-4 14 309.87 17.50 0 -4 14 349.27 41.00 -1 5 -14 63.39 6.40 -1 5 -14 64.29 20.80 1 -5 14 69.69 6.10 1 -5 14 74.99 6.10 1 -5 14 51.19 17.80 -2 6 -14 37.00 5.20 2 -6 14 35.90 4.80 2 -6 14 40.20 19.10 2 -6 14 38.00 4.60 2 -6 14 42.90 4.70 -3 7 -14 54.29 22.20 -3 7 -14 75.29 7.10 3 -7 14 71.79 6.60 3 -7 14 65.59 25.70 3 -7 14 51.99 6.20 -4 8 -14 107.99 34.30 -4 8 -14 134.89 10.00 4 -8 14 125.29 9.70 4 -8 14 125.69 8.90 4 -8 14 114.49 42.40 -5 9 -14 31.40 5.20 -5 9 -14 46.90 27.50 5 -9 14 32.20 4.40 5 -9 14 36.40 5.80 5 -9 14 32.60 4.50 5 -9 14 37.00 23.30 -6 10 -14 -28.50 23.30 -6 10 -14 3.10 3.10 6 -10 14 6.20 2.80 6 -10 14 -10.70 14.50 6 -10 14 2.60 2.60 6 -10 14 5.50 2.50 -12 10 14 93.09 6.90 -12 10 14 93.39 6.20 -12 10 14 89.79 6.20 -11 9 14 40.70 4.40 -11 9 14 40.80 4.20 -11 9 14 46.40 4.80 -11 9 14 36.60 4.00 -10 8 14 114.19 7.40 -10 8 14 105.09 7.60 -10 8 14 105.99 7.20 -10 8 14 109.79 7.40 -9 7 14 103.99 7.30 -9 7 14 104.49 7.10 -9 7 14 106.59 7.20 -8 6 14 28.10 3.80 -8 6 14 27.70 3.70 -8 6 14 21.10 3.20 -7 5 14 273.67 15.00 -7 5 14 273.87 14.90 -7 5 14 274.47 14.80 -6 4 14 299.17 15.80 -6 4 14 284.17 15.60 -5 3 14 38.80 4.30 -5 3 14 39.60 4.20 -4 2 14 79.59 6.20 -4 2 14 81.89 6.20 3 -1 -14 50.29 11.30 3 -1 -14 56.09 11.20 -3 1 14 59.09 5.10 2 0 -14 133.59 9.00 2 0 -14 129.49 18.60 -2 0 14 142.79 9.00 -2 0 14 138.99 9.90 -2 0 14 136.19 20.80 1 1 -14 708.83 55.19 1 1 -14 725.53 35.90 -1 -1 14 720.83 56.79 -1 -1 14 733.83 35.70 0 2 -14 157.58 9.90 0 2 -14 155.98 25.60 0 -2 14 176.28 26.80 0 -2 14 144.09 10.10 0 -2 14 128.89 12.80 -1 3 -14 5.80 10.40 -1 3 -14 18.00 3.40 1 -3 14 23.40 13.20 1 -3 14 11.80 3.10 1 -3 14 11.10 2.70 1 -3 14 14.80 3.30 -2 4 -14 40.00 5.30 -2 4 -14 44.60 19.60 2 -4 14 54.69 5.50 2 -4 14 50.49 5.20 2 -4 14 57.79 5.20 2 -4 14 58.79 20.50 -3 5 -14 139.59 10.10 3 -5 14 98.59 26.60 3 -5 14 148.69 9.40 3 -5 14 148.59 10.90 -4 6 -14 177.38 11.70 -4 6 -14 140.59 33.70 4 -6 14 134.89 33.50 -5 7 -14 233.28 14.60 -5 7 -14 150.68 39.80 5 -7 14 244.88 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-18 86.19 27.80 9 5 -19 43.40 19.80 -9 -5 19 28.20 19.10 -9 -5 19 34.80 4.60 8 6 -19 22.00 4.00 8 6 -19 11.60 16.00 -8 -6 19 11.00 22.80 -8 -6 19 31.10 4.40 7 7 -19 24.20 4.30 7 7 -19 -0.30 17.00 -7 -7 19 23.90 21.20 -7 -7 19 27.30 4.40 -6 -8 19 27.50 20.50 10 2 -19 0.70 11.90 -10 -2 19 9.60 16.10 9 3 -19 66.99 17.70 -9 -3 19 81.09 7.40 -9 -3 19 52.59 18.60 -9 -3 19 80.19 6.40 8 4 -19 45.70 16.80 -8 -4 19 75.99 24.80 -8 -4 19 62.79 6.50 -8 -4 19 52.69 5.50 7 5 -19 18.10 14.50 7 5 -19 15.40 3.40 -7 -5 19 44.60 28.10 -7 -5 19 20.80 3.70 -7 -5 19 13.20 3.70 6 6 -19 -0.40 2.00 6 6 -19 0.40 18.90 -6 -6 19 0.50 2.30 -6 -6 19 2.90 2.50 -6 -6 19 -20.30 12.50 5 7 -19 -19.10 15.20 5 7 -19 2.10 2.70 -5 -7 19 2.30 2.30 -5 -7 19 -0.50 2.20 -5 -7 19 22.60 19.50 4 8 -19 60.29 6.80 4 8 -19 39.80 23.00 -4 -8 19 73.49 31.60 -4 -8 19 59.29 6.70 -4 -8 19 67.29 6.60 -10 0 19 -1.40 2.00 -10 0 19 1.60 1.90 -9 -1 19 57.69 14.20 -9 -1 19 55.89 6.30 -9 -1 19 57.39 5.40 8 2 -19 149.69 20.60 -8 -2 19 141.69 24.60 -8 -2 19 129.19 9.90 -8 -2 19 135.69 9.20 7 3 -19 30.00 13.60 -7 -3 19 60.99 19.70 -7 -3 19 43.30 5.00 -7 -3 19 45.60 5.60 6 4 -19 21.10 13.40 6 4 -19 17.30 3.70 -6 -4 19 23.30 3.80 -6 -4 19 10.10 15.50 -6 -4 19 18.10 3.80 5 5 -19 82.79 7.50 5 5 -19 89.09 28.80 -5 -5 19 82.69 7.30 -5 -5 19 92.39 8.00 -5 -5 19 76.89 24.30 4 6 -19 83.09 7.60 4 6 -19 48.90 22.00 -4 -6 19 70.59 24.60 -4 -6 19 94.79 8.10 -4 -6 19 85.79 7.50 3 7 -19 83.09 7.80 3 7 -19 54.79 24.20 -3 -7 19 91.29 8.00 -3 -7 19 107.99 28.60 -3 -7 19 84.39 7.80 2 8 -19 45.60 24.20 2 8 -19 39.50 6.10 -2 -8 19 32.30 5.10 -2 -8 19 41.00 5.60 -2 -8 19 40.50 26.10 -10 2 19 24.60 4.30 -10 2 19 23.40 3.60 -10 2 19 30.80 4.10 -9 1 19 54.19 5.40 -9 1 19 62.89 6.20 -8 0 19 -2.20 1.70 -8 0 19 0.90 2.60 -7 -1 19 26.70 5.10 -7 -1 19 14.80 3.40 6 2 -19 47.90 14.00 -6 -2 19 66.89 6.20 -6 -2 19 68.99 6.70 -6 -2 19 49.00 18.80 5 3 -19 79.49 22.30 -5 -3 19 118.39 8.70 -5 -3 19 132.29 28.40 -5 -3 19 118.79 9.10 4 4 -19 209.58 31.50 4 4 -19 217.28 13.70 -4 -4 19 238.78 37.00 -4 -4 19 201.88 13.20 -4 -4 19 215.28 13.70 3 5 -19 101.49 8.30 3 5 -19 74.89 24.80 -3 -5 19 85.69 7.70 -3 -5 19 57.29 22.50 -3 -5 19 90.49 7.90 2 6 -19 26.90 5.00 2 6 -19 32.50 20.00 -2 -6 19 29.30 6.00 -2 -6 19 3.20 16.90 -2 -6 19 28.30 4.70 1 7 -19 4.00 2.80 1 7 -19 27.20 22.20 -1 -7 19 3.60 2.50 -1 -7 19 -0.80 2.30 -1 -7 19 -20.70 16.30 -9 3 19 75.39 6.50 -9 3 19 74.49 6.40 -8 2 19 154.28 12.00 -8 2 19 134.09 9.40 -7 1 19 18.10 3.60 -7 1 19 29.60 5.40 -6 0 19 1.80 2.20 -6 0 19 0.90 2.50 5 1 -19 21.90 10.50 -5 -1 19 38.70 5.30 4 2 -19 73.69 19.60 -4 -2 19 74.29 9.30 -4 -2 19 85.09 7.30 -4 -2 19 85.79 22.90 3 3 -19 353.46 19.10 3 3 -19 310.47 39.40 -3 -3 19 321.17 18.90 -3 -3 19 278.87 48.90 -3 -3 19 309.97 18.40 2 4 -19 65.49 21.00 2 4 -19 86.59 7.60 -2 -4 19 63.39 6.70 -2 -4 19 64.99 23.10 -2 -4 19 65.19 7.00 1 5 -19 -0.60 2.30 1 5 -19 2.10 16.10 -1 -5 19 0.70 2.30 -1 -5 19 4.30 4.00 -1 -5 19 -3.20 16.20 -1 -5 19 1.10 2.50 0 6 -19 7.00 3.30 0 6 -19 -2.60 16.20 0 -6 19 15.10 4.20 0 -6 19 4.90 2.80 0 -6 19 11.50 17.80 0 -6 19 7.60 3.00 -9 5 19 32.30 4.80 -9 5 19 40.70 5.40 -9 5 19 38.50 4.90 -9 5 19 46.10 5.20 -8 4 19 58.39 5.70 -8 4 19 55.69 6.10 -8 4 19 52.59 5.60 -8 4 19 56.89 5.90 -7 3 19 49.50 5.60 -7 3 19 45.70 5.20 -6 2 19 72.99 6.90 -6 2 19 74.39 6.70 -5 1 19 27.60 4.30 -5 1 19 29.50 4.90 4 0 -19 -3.20 5.60 -4 0 19 0.60 2.00 -4 0 19 -0.50 2.70 3 1 -19 116.79 22.50 -3 -1 19 119.99 9.20 -3 -1 19 111.29 8.80 2 2 -19 271.87 33.70 -2 -2 19 220.58 14.80 -2 -2 19 268.37 15.40 -2 -2 19 244.18 15.40 1 3 -19 77.19 24.60 1 3 -19 120.59 9.60 -1 -3 19 116.09 9.40 -1 -3 19 110.99 9.20 -1 -3 19 128.09 9.40 0 4 -19 67.79 7.60 0 4 -19 42.40 23.50 0 -4 19 100.59 8.00 0 -4 19 87.89 7.90 0 -4 19 85.79 7.90 -1 5 -19 61.39 7.10 -1 5 -19 48.80 25.90 1 -5 19 62.39 6.70 1 -5 19 44.90 6.40 1 -5 19 53.19 6.60 -8 6 19 29.90 4.50 -8 6 19 28.00 4.40 -8 6 19 30.50 4.40 -8 6 19 23.40 4.00 -7 5 19 15.40 3.60 -7 5 19 17.10 3.50 -7 5 19 13.00 3.30 -7 5 19 12.50 3.20 -6 4 19 17.70 3.50 -6 4 19 21.40 4.00 -6 4 19 14.30 3.40 -5 3 19 107.29 8.80 -5 3 19 126.39 9.00 -5 3 19 119.39 9.10 -4 2 19 86.29 7.70 -4 2 19 86.39 7.50 -4 2 19 81.09 7.40 3 -1 -19 115.19 18.00 -3 1 19 103.99 8.40 -3 1 19 103.29 8.40 -3 1 19 101.79 9.50 2 0 -19 16.40 11.40 -2 0 19 0.30 2.00 -2 0 19 -0.40 4.10 -2 0 19 -0.40 2.20 1 1 -19 39.00 17.60 -1 -1 19 48.50 6.10 -1 -1 19 43.30 5.60 -1 -1 19 42.10 5.70 0 2 -19 72.79 7.50 0 2 -19 37.10 20.40 0 -2 19 66.59 11.30 0 -2 19 77.99 7.30 -1 3 -19 88.89 27.60 1 -3 19 169.88 11.40 1 -3 19 163.88 11.60 1 -3 19 148.49 11.20 -2 4 -19 170.88 13.00 -2 4 -19 162.28 38.60 2 -4 19 185.78 13.10 2 -4 19 199.38 13.10 2 -4 19 206.28 13.00 -7 7 19 27.80 4.30 -7 7 19 25.10 4.20 -7 7 19 24.80 4.30 -7 7 19 23.10 4.40 -6 6 19 4.20 2.40 -6 6 19 0.60 2.40 -6 6 19 7.90 3.20 -6 6 19 3.80 2.40 -5 5 19 87.99 7.50 -5 5 19 81.49 7.30 -5 5 19 70.69 7.00 -4 4 19 220.58 13.40 -4 4 19 211.48 13.60 -4 4 19 196.48 13.20 -3 3 19 309.07 18.00 -3 3 19 303.87 19.40 -3 3 19 315.37 17.90 -2 2 19 245.28 15.10 -2 2 19 244.08 15.00 1 -1 -19 34.10 14.50 -1 1 19 53.39 6.20 -1 1 19 45.40 6.00 -1 1 19 54.79 6.20 0 0 -19 1.30 11.40 0 0 19 1.40 2.50 0 0 19 1.20 2.40 -1 1 -19 11.90 19.00 1 -1 19 9.00 3.40 1 -1 19 11.30 3.60 1 -1 19 11.50 3.70 -2 2 -19 45.10 22.60 -2 2 -19 36.50 5.90 2 -2 19 49.20 6.40 2 -2 19 55.09 6.40 2 -2 19 52.19 6.20 -3 3 -19 116.09 10.10 -3 3 -19 112.69 38.60 3 -3 19 115.19 9.20 3 -3 19 111.69 9.70 -5 7 19 1.20 2.20 -5 7 19 2.40 2.40 -5 7 19 2.40 2.50 -5 7 19 0.30 2.20 -4 6 19 91.89 7.80 -4 6 19 88.69 7.90 -3 5 19 107.59 8.60 -3 5 19 96.69 8.20 -2 4 19 68.49 7.00 -2 4 19 63.29 7.80 -2 4 19 75.89 7.00 -1 3 19 124.29 9.80 -1 3 19 123.09 9.60 -1 3 19 120.39 9.30 0 -2 -19 44.40 16.70 0 2 19 84.29 7.50 0 2 19 72.09 9.30 0 2 19 91.69 7.90 -1 -1 -19 24.50 15.70 1 1 19 12.00 3.60 1 1 19 4.20 2.80 1 1 19 14.00 3.60 2 0 19 -0.90 2.40 2 0 19 1.50 2.80 2 0 19 -0.50 2.40 -3 1 -19 -6.20 17.60 3 -1 19 11.30 3.90 3 -1 19 9.70 3.30 3 -1 19 6.10 3.00 -4 8 19 55.19 6.50 -4 8 19 65.89 6.50 -4 8 19 61.39 6.80 -4 8 19 66.69 7.10 -3 7 19 87.39 7.50 -3 7 19 82.79 8.00 -3 7 19 78.69 7.40 -2 6 19 29.80 4.80 -2 6 19 29.70 4.60 -2 6 19 36.00 5.70 -1 5 19 -0.90 2.50 -1 5 19 0.70 2.30 -1 5 19 1.40 2.30 0 -4 -19 54.39 18.50 0 4 19 92.39 7.80 0 4 19 95.89 8.10 0 4 19 80.39 7.90 -1 -3 -19 108.49 23.40 1 3 19 168.68 11.80 1 3 19 156.98 11.40 1 3 19 160.48 11.10 2 2 19 45.80 6.20 2 2 19 56.59 6.70 2 2 19 52.89 6.60 -3 -1 -19 17.80 25.30 3 1 19 6.10 3.50 3 1 19 9.80 3.30 3 1 19 11.70 4.00 -2 8 19 39.80 5.50 -2 8 19 35.40 5.20 -2 8 19 36.40 5.90 -2 8 19 41.70 6.00 -1 7 19 3.30 2.70 -1 7 19 1.50 2.80 -1 7 19 1.20 2.40 0 6 19 10.10 3.70 0 6 19 10.40 3.40 0 6 19 5.70 2.90 -1 -5 -19 39.90 16.90 1 5 19 47.60 6.60 1 5 19 54.69 6.10 -2 -4 -19 182.18 31.60 2 4 19 190.98 12.20 2 4 19 167.58 12.70 -3 -3 -19 96.49 27.50 3 3 19 111.29 9.00 7 3 -20 9.30 13.00 -7 -3 20 12.00 3.20 -7 -3 20 16.80 13.00 -7 -3 20 13.50 4.50 6 4 -20 130.59 26.90 -6 -4 20 156.08 10.60 -6 -4 20 156.48 33.20 5 5 -20 124.89 9.30 5 5 -20 108.79 26.70 -5 -5 20 104.39 8.70 -5 -5 20 107.99 27.20 -8 0 20 37.40 4.80 -8 0 20 39.90 5.50 -7 -1 20 107.39 8.20 -7 -1 20 107.89 8.90 -6 -2 20 43.70 5.40 -6 -2 20 47.20 5.80 5 3 -20 5.80 12.90 -5 -3 20 19.10 3.90 -5 -3 20 12.40 3.50 -5 -3 20 21.30 17.30 4 4 -20 5.00 15.40 4 4 -20 25.00 4.70 -4 -4 20 34.10 5.30 -4 -4 20 42.40 5.30 -4 -4 20 27.00 17.80 3 5 -20 28.80 5.10 3 5 -20 21.00 17.70 -3 -5 20 32.40 22.50 -3 -5 20 39.10 5.50 -7 1 20 101.89 8.10 -7 1 20 108.89 8.80 -6 0 20 303.77 17.10 -6 0 20 285.57 17.30 5 1 -20 168.68 23.70 -5 -1 20 154.38 11.30 -5 -1 20 163.58 11.00 4 2 -20 14.90 13.90 -4 -2 20 29.90 4.90 -4 -2 20 24.60 4.50 3 3 -20 14.20 16.40 -3 -3 20 30.00 5.00 -3 -3 20 25.00 5.20 2 4 -20 21.70 16.70 2 4 -20 12.00 3.80 -2 -4 20 7.90 3.10 -2 -4 20 12.20 3.80 -2 -4 20 11.30 4.00 -2 -4 20 28.50 23.60 -7 3 20 14.70 3.40 -7 3 20 9.10 3.10 -7 3 20 13.60 3.70 -6 2 20 54.59 6.30 -6 2 20 48.00 5.60 -6 2 20 53.39 6.10 -5 1 20 169.58 11.60 -5 1 20 159.68 11.10 -5 1 20 159.58 11.50 4 0 -20 85.09 13.00 -4 0 20 79.39 7.60 -4 0 20 71.79 7.10 -4 0 20 77.79 7.40 3 1 -20 8.80 10.90 -3 -1 20 12.10 3.70 -3 -1 20 15.30 3.50 -3 -1 20 9.00 3.40 2 2 -20 -2.10 12.40 -2 -2 20 0.90 2.40 -2 -2 20 -0.20 2.60 -2 -2 20 -0.20 2.40 1 3 -20 2.70 16.50 1 3 -20 9.40 3.70 -1 -3 20 7.80 3.20 -1 -3 20 6.80 3.50 -1 -3 20 8.40 3.60 -6 4 20 156.48 11.00 -6 4 20 163.08 11.10 -6 4 20 145.09 10.60 -5 3 20 18.90 4.10 -5 3 20 18.50 4.00 -5 3 20 19.30 4.00 -4 2 20 27.70 4.70 -4 2 20 22.50 4.00 -4 2 20 25.70 4.40 3 -1 -20 9.20 8.10 -3 1 20 13.40 3.70 -3 1 20 9.70 3.20 -3 1 20 18.20 4.10 2 0 -20 -6.20 10.50 -2 0 20 18.30 4.50 -2 0 20 16.20 4.00 -2 0 20 20.70 4.30 1 1 -20 39.10 17.50 -1 -1 20 27.10 4.70 -1 -1 20 19.20 4.40 -1 -1 20 27.60 4.70 0 2 -20 -19.60 15.30 0 -2 20 18.80 4.00 0 -2 20 13.60 4.20 0 -2 20 15.90 6.20 -5 5 20 118.69 9.20 -5 5 20 101.89 9.10 -5 5 20 115.09 9.10 -4 4 20 35.90 5.10 -4 4 20 38.60 5.60 -4 4 20 39.10 7.50 -3 3 20 27.60 6.80 -3 3 20 24.60 4.50 -3 3 20 28.30 4.80 -2 2 20 4.60 2.90 -2 2 20 2.40 2.50 -2 2 20 3.00 2.70 1 -1 -20 27.30 12.20 -1 1 20 25.50 4.70 -1 1 20 23.60 4.60 -1 1 20 27.80 5.10 0 0 -20 57.89 20.80 0 0 20 84.49 9.20 0 0 20 97.99 8.30 0 0 20 78.49 8.00 -3 5 20 44.90 6.00 -3 5 20 41.10 6.00 -3 5 20 38.80 5.60 -2 4 20 13.80 3.80 -2 4 20 11.70 3.60 -2 4 20 12.30 3.50 1 -3 -20 8.60 10.90 -1 3 20 3.40 3.00 -1 3 20 10.00 3.50 -1 3 20 5.80 3.10 0 -2 -20 5.90 12.90 0 2 20 15.40 4.00 0 2 20 17.90 4.00 0 2 20 17.20 5.90 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 56429 _olex2_submission_special_instructions 'No special instructions were received' _publcif_info_exptl_table_max_cols 5 _publcif_info_exptl_table_use_headnotes n _publcif_funding_html ; ; 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' 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 Br1 Br 0.51014(3) 0.58335(3) 0.61276(3) 0.03264(11) Uani 1 1 d . . . . . Br2 Br 0.19557(4) 0.61898(3) 0.46705(3) 0.03903(13) Uani 1 1 d . . . . . C1 C 0.2776(3) 0.5489(2) 0.6849(3) 0.0211(8) Uani 1 1 d . . . . . C2 C 0.2944(3) 0.6299(3) 0.6963(3) 0.0265(9) Uani 1 1 d . . . . . H2 H 0.324182 0.657931 0.658518 0.032 Uiso 1 1 calc R . . . . C3 C 0.2678(3) 0.6688(3) 0.7620(3) 0.0295(9) Uani 1 1 d . . . . . H3 H 0.279561 0.723227 0.769475 0.035 Uiso 1 1 calc R . . . . C4 C 0.2238(3) 0.6279(3) 0.8172(3) 0.0285(9) Uani 1 1 d . . . . . C5 C 0.2077(3) 0.5493(3) 0.8094(3) 0.0263(9) Uani 1 1 d . . . . . H5 H 0.178553 0.522418 0.848477 0.032 Uiso 1 1 calc R . . . . C6 C 0.2344(3) 0.5082(3) 0.7432(3) 0.0241(8) Uani 1 1 d . . . . . C7 C 0.2082(3) 0.4266(3) 0.7363(3) 0.0259(9) Uani 1 1 d . . . . . H7 H 0.173834 0.406737 0.775713 0.031 Uiso 1 1 calc R . . . . C8 C 0.1670(4) 0.2608(3) 0.6147(3) 0.0351(10) Uani 1 1 d . . . . . H8A H 0.166724 0.295939 0.566477 0.042 Uiso 1 1 calc R . . . . H8B H 0.103544 0.235786 0.607299 0.042 Uiso 1 1 calc R . . . . C9 C 0.2414(5) 0.2001(3) 0.6178(4) 0.0437(13) Uani 1 1 d . . . . . H9A H 0.234210 0.160437 0.660145 0.052 Uiso 1 1 calc R . . . . H9B H 0.232049 0.173629 0.562885 0.052 Uiso 1 1 calc R . . . . C10 C 0.3989(4) 0.2706(3) 0.5298(3) 0.0294(10) Uani 1 1 d . . . . . H10 H 0.416165 0.216975 0.530681 0.035 Uiso 1 1 calc R . . . . C11 C 0.4321(3) 0.3206(2) 0.4706(3) 0.0257(9) Uani 1 1 d . . . . . C12 C 0.4114(3) 0.4013(2) 0.4620(3) 0.0209(8) Uani 1 1 d . . . . . C13 C 0.4465(3) 0.4427(3) 0.3995(3) 0.0225(8) Uani 1 1 d . . . . . C14 C 0.4989(3) 0.4030(3) 0.3492(3) 0.0293(10) Uani 1 1 d . . . . . H14 H 0.520864 0.431438 0.306902 0.035 Uiso 1 1 calc R . . . . C15 C 0.5204(4) 0.3233(3) 0.3581(3) 0.0329(10) Uani 1 1 d . . . . . C16 C 0.4870(3) 0.2839(3) 0.4193(3) 0.0317(10) Uani 1 1 d . . . . . H16 H 0.501282 0.229838 0.427321 0.038 Uiso 1 1 calc R . . . . C17 C 0.5778(5) 0.2837(4) 0.3036(4) 0.0501(15) Uani 1 1 d . . . . . H17A H 0.542290 0.284222 0.245630 0.075 Uiso 1 1 calc GR . . . . H17B H 0.590292 0.229500 0.322152 0.075 Uiso 1 1 calc GR . . . . H17C H 0.638402 0.311330 0.307408 0.075 Uiso 1 1 calc GR . . . . C18 C 0.4301(3) 0.5248(3) 0.3803(3) 0.0246(9) Uani 1 1 d . . . . . H18 H 0.447120 0.542908 0.330447 0.030 Uiso 1 1 calc R . . . . C19 C 0.4090(5) 0.7128(3) 0.4357(3) 0.0423(13) Uani 1 1 d . . . . . H19A H 0.478362 0.711790 0.459489 0.051 Uiso 1 1 calc R . . . . H19B H 0.374469 0.710039 0.482139 0.051 Uiso 1 1 calc R . . . . C20 C 0.3831(4) 0.7857(3) 0.3864(3) 0.0400(12) Uani 1 1 d . . . . . H20A H 0.318135 0.780975 0.351561 0.048 Uiso 1 1 calc R . . . . H20B H 0.384117 0.830837 0.424473 0.048 Uiso 1 1 calc R . . . . C21 C 0.4823(4) 0.8735(3) 0.2372(3) 0.0354(11) Uani 1 1 d . . . . . H21 H 0.517868 0.829135 0.226500 0.042 Uiso 1 1 calc R . . . . C22 C 0.4829(4) 0.9450(3) 0.1864(3) 0.0350(11) Uani 1 1 d . . . . . C23 C 0.5251(4) 0.9412(3) 0.1161(4) 0.0369(11) Uani 1 1 d . . . . . C24 C 0.5307(4) 1.0068(3) 0.0679(4) 0.0447(13) Uani 1 1 d . . . . . H24 H 0.561494 1.003804 0.021801 0.054 Uiso 1 1 calc R . . . . C25 C 0.4915(4) 1.0767(3) 0.0866(4) 0.0452(13) Uani 1 1 d . . . . . H25 H 0.494775 1.122039 0.053667 0.054 Uiso 1 1 calc R . . . . C26 C 0.4479(4) 1.0792(3) 0.1536(4) 0.0476(14) Uani 1 1 d . . . . . C27 C 0.4433(4) 1.0149(3) 0.2061(4) 0.0432(12) Uani 1 1 d . . . . . H27 H 0.414291 1.019102 0.253136 0.052 Uiso 1 1 calc R . . . . C28 C 0.6058(7) 0.3466(8) 0.6739(7) 0.106(4) Uani 1 1 d . . . . . H28A H 0.573877 0.323387 0.620719 0.159 Uiso 1 1 calc GR . . . . H28B H 0.655963 0.311182 0.702274 0.159 Uiso 1 1 calc GR . . . . H28C H 0.634246 0.396730 0.663385 0.159 Uiso 1 1 calc GR . . . . C29 C 0.5371(5) 0.3590(4) 0.7262(5) 0.0617(17) Uani 1 1 d D . . . . H29A H 0.571934 0.375740 0.782163 0.074 Uiso 1 1 calc R . . . . H29B H 0.506292 0.308335 0.733174 0.074 Uiso 1 1 calc R . . . . Cu1 Cu 0.31508(4) 0.39953(3) 0.60575(3) 0.02174(11) Uani 1 1 d D . . . . Cu2 Cu 0.34921(3) 0.55862(3) 0.52622(3) 0.02157(12) Uani 1 1 d . . . . . N1 N 0.1933(3) 0.6696(3) 0.8857(3) 0.0370(10) Uani 1 1 d . . . . . N2 N 0.2271(3) 0.3789(2) 0.6818(2) 0.0254(8) Uani 1 1 d . . . . . N3 N 0.3480(3) 0.2930(2) 0.5814(2) 0.0290(8) Uani 1 1 d . . . . . N4 N 0.3954(3) 0.5754(2) 0.4226(2) 0.0237(7) Uani 1 1 d . . . . . N5 N 0.4353(3) 0.8702(2) 0.2947(3) 0.0360(9) Uani 1 1 d . . . . . N6 N 0.4047(5) 1.1524(3) 0.1733(4) 0.0648(16) Uani 1 1 d . . . . . O1 O 0.2997(2) 0.51216(17) 0.62030(18) 0.0234(6) Uani 1 1 d . . . . . O2 O 0.2051(3) 0.7402(2) 0.8909(3) 0.0527(11) Uani 1 1 d . . . . . O3 O 0.1578(3) 0.6307(2) 0.9351(2) 0.0466(9) Uani 1 1 d . . . . . O4 O 0.1857(3) 0.30552(19) 0.6911(2) 0.0371(8) Uani 1 1 d . . . . . O5 O 0.3381(3) 0.23237(19) 0.6384(2) 0.0387(8) Uani 1 1 d . . . . . O6 O 0.3608(2) 0.43761(16) 0.50914(18) 0.0217(6) Uani 1 1 d . . . . . O7 O 0.3831(2) 0.64799(17) 0.38000(19) 0.0294(7) Uani 1 1 d . . . . . O8 O 0.4513(3) 0.7971(2) 0.3342(2) 0.0400(8) Uani 1 1 d . . . . . O9 O 0.5600(3) 0.8715(2) 0.0983(3) 0.0432(9) Uani 1 1 d . . . . . H9 H 0.601264 0.878456 0.069221 0.065 Uiso 1 1 calc GR . . . . O10 O 0.3725(5) 1.1552(3) 0.2370(5) 0.0880(19) Uani 1 1 d . . . . . O11 O 0.4049(5) 1.2086(3) 0.1261(4) 0.0887(19) Uani 1 1 d . . . . . O12 O 0.4629(3) 0.4161(2) 0.6960(2) 0.0373(8) Uani 1 1 d D . . . . H12 H 0.4972(19) 0.4563(19) 0.681(3) 0.056 Uiso 1 1 d DR . . . . C30 C 0.7369(11) 0.4317(14) 0.8697(15) 0.100(7) Uani 0.492(7) 1 d D U P A 1 H30 H 0.725321 0.384382 0.833161 0.120 Uiso 0.492(7) 1 calc R . P A 1 C30A C 0.7911(14) 0.5079(9) 0.8951(12) 0.087(5) Uani 0.508(7) 1 d D U P A 2 H30A H 0.852597 0.536130 0.897341 0.104 Uiso 0.508(7) 1 calc R . P A 2 Cl0A Cl 0.8598(5) 0.4390(7) 0.9319(6) 0.140(3) Uani 0.492(7) 1 d D U P A 1 Cl1 Cl 0.7239(12) 0.5184(11) 0.8160(12) 0.207(5) Uani 0.492(7) 1 d . U P A 1 Cl1A Cl 0.7173(3) 0.5183(3) 0.7967(3) 0.0605(11) Uani 0.508(7) 1 d . U P A 2 Cl2 Cl 0.6614(4) 0.4379(4) 0.9445(4) 0.115(2) Uani 0.492(7) 1 d D U P A 1 Cl2A Cl 0.7357(5) 0.5416(6) 0.9723(5) 0.149(3) Uani 0.508(7) 1 d D U P A 2 Cl3 Cl 0.8109(9) 0.4065(4) 0.9040(6) 0.139(3) Uani 0.508(7) 1 d D U P A 2 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 Br1 0.0400(2) 0.0315(2) 0.0275(2) 0.00038(18) 0.00937(18) -0.0132(2) Br2 0.0448(3) 0.0460(3) 0.0307(2) 0.0093(2) 0.0180(2) 0.0171(2) C1 0.0231(19) 0.025(2) 0.0170(19) -0.0019(16) 0.0078(15) 0.0012(16) C2 0.035(2) 0.023(2) 0.024(2) 0.0014(16) 0.0113(17) 0.0019(17) C3 0.036(2) 0.022(2) 0.030(2) -0.0070(17) 0.0085(18) 0.0010(18) C4 0.029(2) 0.036(2) 0.021(2) -0.0076(18) 0.0078(17) 0.0055(19) C5 0.029(2) 0.036(2) 0.018(2) 0.0009(17) 0.0121(16) 0.0010(18) C6 0.029(2) 0.026(2) 0.0196(19) 0.0004(16) 0.0088(16) 0.0000(17) C7 0.032(2) 0.031(2) 0.018(2) 0.0061(16) 0.0125(17) -0.0031(18) C8 0.051(3) 0.028(2) 0.031(2) -0.0027(18) 0.020(2) -0.018(2) C9 0.075(4) 0.021(2) 0.044(3) 0.000(2) 0.033(3) -0.013(2) C10 0.047(3) 0.019(2) 0.025(2) 0.0021(16) 0.0136(19) 0.0086(19) C11 0.037(2) 0.0214(19) 0.020(2) 0.0007(16) 0.0098(17) 0.0062(17) C12 0.024(2) 0.022(2) 0.0174(19) -0.0027(15) 0.0057(16) 0.0006(16) C13 0.0250(19) 0.028(2) 0.0162(19) -0.0026(15) 0.0086(15) 0.0001(16) C14 0.035(2) 0.035(2) 0.021(2) 0.0024(18) 0.0149(19) 0.0061(19) C15 0.042(3) 0.035(2) 0.026(2) 0.0017(19) 0.0160(19) 0.016(2) C16 0.041(3) 0.029(2) 0.027(2) 0.0014(18) 0.0119(19) 0.016(2) C17 0.067(4) 0.054(3) 0.038(3) 0.009(3) 0.031(3) 0.031(3) C18 0.031(2) 0.028(2) 0.018(2) 0.0015(16) 0.0110(17) -0.0017(17) C19 0.080(4) 0.022(2) 0.028(2) -0.0001(19) 0.020(2) -0.011(2) C20 0.065(4) 0.022(2) 0.041(3) 0.0022(19) 0.029(3) -0.002(2) C21 0.036(3) 0.029(2) 0.044(3) 0.000(2) 0.014(2) -0.001(2) C22 0.035(2) 0.029(2) 0.043(3) 0.004(2) 0.013(2) -0.006(2) C23 0.033(2) 0.036(2) 0.042(3) 0.003(2) 0.009(2) -0.002(2) C24 0.045(3) 0.047(3) 0.044(3) 0.012(2) 0.017(2) -0.007(2) C25 0.051(3) 0.032(3) 0.052(3) 0.015(2) 0.007(3) -0.003(2) C26 0.050(3) 0.030(3) 0.063(4) 0.008(2) 0.013(3) 0.000(2) C27 0.047(3) 0.036(3) 0.050(3) 0.006(2) 0.019(3) -0.001(2) C28 0.073(6) 0.145(10) 0.100(7) -0.027(7) 0.018(5) 0.019(6) C29 0.067(4) 0.047(3) 0.068(5) 0.003(3) 0.008(3) 0.007(3) Cu1 0.0332(3) 0.0155(2) 0.0206(2) 0.00117(19) 0.0150(2) -0.0021(2) Cu2 0.0332(3) 0.0172(2) 0.0180(2) 0.00117(19) 0.01399(19) -0.0013(2) N1 0.039(2) 0.044(3) 0.029(2) -0.0119(18) 0.0110(17) 0.0091(19) N2 0.038(2) 0.0190(17) 0.0236(18) 0.0024(14) 0.0156(15) -0.0072(15) N3 0.044(2) 0.0194(17) 0.0266(19) 0.0079(14) 0.0149(16) 0.0019(16) N4 0.0357(19) 0.0175(16) 0.0209(18) 0.0042(13) 0.0129(15) -0.0006(14) N5 0.046(2) 0.0224(18) 0.041(2) 0.0050(16) 0.0115(19) -0.0027(17) N6 0.080(4) 0.030(2) 0.089(5) 0.008(3) 0.030(4) 0.008(3) O1 0.0337(16) 0.0200(14) 0.0202(14) -0.0003(11) 0.0144(12) -0.0023(12) O2 0.070(3) 0.040(2) 0.053(2) -0.0211(19) 0.026(2) 0.008(2) O3 0.056(2) 0.059(2) 0.0305(19) -0.0060(17) 0.0217(17) 0.0118(19) O4 0.064(2) 0.0249(16) 0.0310(18) -0.0034(13) 0.0291(16) -0.0197(16) O5 0.058(2) 0.0237(16) 0.0396(19) 0.0181(14) 0.0225(17) 0.0035(15) O6 0.0315(15) 0.0167(13) 0.0206(15) 0.0001(11) 0.0140(12) -0.0011(12) O7 0.053(2) 0.0182(14) 0.0205(15) 0.0050(11) 0.0167(14) -0.0011(13) O8 0.051(2) 0.0258(17) 0.048(2) 0.0135(15) 0.0194(17) 0.0005(15) O9 0.051(2) 0.0347(19) 0.052(2) 0.0009(16) 0.0289(19) -0.0019(16) O10 0.120(5) 0.043(3) 0.115(5) 0.004(3) 0.056(4) 0.025(3) O11 0.124(5) 0.035(2) 0.109(5) 0.025(3) 0.027(4) 0.016(3) O12 0.044(2) 0.0334(18) 0.0342(19) -0.0008(15) 0.0078(16) -0.0009(15) C30 0.074(11) 0.118(17) 0.104(16) 0.043(14) 0.006(11) 0.044(12) C30A 0.090(12) 0.069(10) 0.092(13) -0.008(9) -0.002(10) -0.006(9) Cl0A 0.078(3) 0.174(7) 0.148(6) 0.021(6) -0.024(4) 0.002(4) Cl1 0.183(9) 0.228(10) 0.204(10) 0.041(9) 0.026(8) 0.036(8) Cl1A 0.0417(17) 0.081(3) 0.060(2) 0.0030(17) 0.0151(15) -0.0033(17) Cl2 0.099(4) 0.135(5) 0.121(5) 0.057(4) 0.042(3) 0.052(3) Cl2A 0.101(4) 0.226(8) 0.115(5) -0.035(5) 0.011(4) 0.019(5) Cl3 0.193(8) 0.089(4) 0.127(6) 0.024(4) 0.017(6) 0.003(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 C1 C6 118.5(4) . . ? O1 C1 C2 120.7(4) . . ? O1 C1 C6 120.8(4) . . ? C1 C2 H2 119.7 . . ? C3 C2 C1 120.6(4) . . ? C3 C2 H2 119.7 . . ? C2 C3 H3 120.1 . . ? C2 C3 C4 119.8(4) . . ? C4 C3 H3 120.1 . . ? C3 C4 N1 119.8(4) . . ? C5 C4 C3 121.7(4) . . ? C5 C4 N1 118.5(4) . . ? C4 C5 H5 120.2 . . ? C4 C5 C6 119.6(4) . . ? C6 C5 H5 120.2 . . ? C1 C6 C7 124.3(4) . . ? C5 C6 C1 119.8(4) . . ? C5 C6 C7 115.7(4) . . ? C6 C7 H7 117.2 . . ? N2 C7 C6 125.6(4) . . ? N2 C7 H7 117.2 . . ? H8A C8 H8B 108.2 . . ? C9 C8 H8A 109.7 . . ? C9 C8 H8B 109.7 . . ? O4 C8 H8A 109.7 . . ? O4 C8 H8B 109.7 . . ? O4 C8 C9 109.7(5) . . ? C8 C9 H9A 109.1 . . ? C8 C9 H9B 109.1 . . ? H9A C9 H9B 107.8 . . ? O5 C9 C8 112.6(4) . . ? O5 C9 H9A 109.1 . . ? O5 C9 H9B 109.1 . . ? C11 C10 H10 117.4 . . ? N3 C10 H10 117.4 . . ? N3 C10 C11 125.1(4) . . ? C12 C11 C10 123.6(4) . . ? C16 C11 C10 115.9(4) . . ? C16 C11 C12 120.5(4) . . ? C11 C12 C13 117.5(4) . . ? O6 C12 C11 122.2(4) . . ? O6 C12 C13 120.3(4) . . ? C12 C13 C18 125.1(4) . . ? C14 C13 C12 119.6(4) . . ? C14 C13 C18 115.3(4) . . ? C13 C14 H14 118.5 . . ? C15 C14 C13 123.0(4) . . ? C15 C14 H14 118.5 . . ? C14 C15 C17 121.1(4) . . ? C16 C15 C14 117.0(4) . . ? C16 C15 C17 122.0(4) . . ? C11 C16 H16 118.8 . . ? C15 C16 C11 122.4(4) . . ? C15 C16 H16 118.8 . . ? C15 C17 H17A 109.5 . . ? C15 C17 H17B 109.5 . . ? C15 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C13 C18 H18 116.3 . . ? N4 C18 C13 127.4(4) . . ? N4 C18 H18 116.3 . . ? H19A C19 H19B 108.5 . . ? C20 C19 H19A 110.2 . . ? C20 C19 H19B 110.2 . . ? O7 C19 H19A 110.2 . . ? O7 C19 H19B 110.2 . . ? O7 C19 C20 107.5(4) . . ? C19 C20 H20A 110.1 . . ? C19 C20 H20B 110.1 . . ? H20A C20 H20B 108.4 . . ? O8 C20 C19 108.1(4) . . ? O8 C20 H20A 110.1 . . ? O8 C20 H20B 110.1 . . ? C22 C21 H21 119.3 . . ? N5 C21 H21 119.3 . . ? N5 C21 C22 121.3(5) . . ? C23 C22 C21 118.3(5) . . ? C27 C22 C21 122.1(5) . . ? C27 C22 C23 119.6(5) . . ? C24 C23 C22 120.9(5) . . ? O9 C23 C22 117.3(5) . . ? O9 C23 C24 121.8(5) . . ? C23 C24 H24 119.9 . . ? C25 C24 C23 120.2(5) . . ? C25 C24 H24 119.9 . . ? C24 C25 H25 120.8 . . ? C26 C25 C24 118.5(5) . . ? C26 C25 H25 120.8 . . ? C25 C26 C27 123.4(5) . . ? C25 C26 N6 119.1(5) . . ? C27 C26 N6 117.5(6) . . ? C22 C27 C26 117.4(5) . . ? C22 C27 H27 121.3 . . ? C26 C27 H27 121.3 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C29 C28 H28A 109.5 . . ? C29 C28 H28B 109.5 . . ? C29 C28 H28C 109.5 . . ? C28 C29 H29A 108.3 . . ? C28 C29 H29B 108.3 . . ? C28 C29 O12 116.0(7) . . ? H29A C29 H29B 107.4 . . ? O12 C29 H29A 108.3 . . ? O12 C29 H29B 108.3 . . ? N2 Cu1 O12 103.70(15) . . ? N3 Cu1 N2 100.05(15) . . ? N3 Cu1 O1 169.97(14) . . ? N3 Cu1 O12 90.91(16) . . ? O1 Cu1 N2 89.85(13) . . ? O1 Cu1 O12 85.06(13) . . ? O6 Cu1 N2 159.56(14) . . ? O6 Cu1 N3 90.64(14) . . ? O6 Cu1 O1 80.45(11) . . ? O6 Cu1 O12 93.41(13) . . ? Br2 Cu2 Br1 144.07(3) . . ? N4 Cu2 Br1 91.63(11) . . ? N4 Cu2 Br2 91.86(11) . . ? N4 Cu2 O1 164.60(13) . . ? N4 Cu2 O6 88.83(13) . . ? O1 Cu2 Br1 93.70(9) . . ? O1 Cu2 Br2 92.27(9) . . ? O1 Cu2 O6 76.08(11) . . ? O6 Cu2 Br1 98.87(9) . . ? O6 Cu2 Br2 116.95(9) . . ? O2 N1 C4 118.3(4) . . ? O2 N1 O3 124.0(4) . . ? O3 N1 C4 117.8(4) . . ? C7 N2 Cu1 125.4(3) . . ? C7 N2 O4 109.8(3) . . ? O4 N2 Cu1 124.3(3) . . ? C10 N3 Cu1 127.6(3) . . ? C10 N3 O5 111.1(3) . . ? O5 N3 Cu1 119.3(3) . . ? C18 N4 Cu2 127.5(3) . . ? C18 N4 O7 110.6(3) . . ? O7 N4 Cu2 121.6(3) . . ? C21 N5 O8 108.7(4) . . ? O10 N6 C26 118.2(5) . . ? O10 N6 O11 123.4(6) . . ? O11 N6 C26 118.4(6) . . ? C1 O1 Cu1 128.0(3) . . ? C1 O1 Cu2 127.6(3) . . ? Cu1 O1 Cu2 103.44(13) . . ? N2 O4 C8 112.7(3) . . ? N3 O5 C9 110.0(4) . . ? C12 O6 Cu1 129.5(3) . . ? C12 O6 Cu2 127.7(2) . . ? Cu1 O6 Cu2 99.97(12) . . ? N4 O7 C19 112.0(3) . . ? N5 O8 C20 109.1(4) . . ? C23 O9 H9 109.5 . . ? C29 O12 Cu1 129.7(4) . . ? C29 O12 H12 102(2) . . ? Cu1 O12 H12 113(2) . . ? Cl0A C30 H30 114.0 . . ? Cl1 C30 H30 114.0 . . ? Cl1 C30 Cl0A 102.4(13) . . ? Cl1 C30 Cl2 106.3(13) . . ? Cl2 C30 H30 114.0 . . ? Cl2 C30 Cl0A 105.1(13) . . ? Cl1A C30A H30A 110.3 . . ? Cl1A C30A Cl3 103.5(9) . . ? Cl2A C30A H30A 110.3 . . ? Cl2A C30A Cl1A 111.0(10) . . ? Cl2A C30A Cl3 111.2(13) . . ? Cl3 C30A H30A 110.3 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 Cu2 2.4819(7) . ? Br2 Cu2 2.4445(7) . ? C1 C2 1.412(6) . ? C1 C6 1.422(6) . ? C1 O1 1.322(5) . ? C2 H2 0.9500 . ? C2 C3 1.382(6) . ? C3 H3 0.9500 . ? C3 C4 1.390(7) . ? C4 C5 1.367(7) . ? C4 N1 1.469(5) . ? C5 H5 0.9500 . ? C5 C6 1.408(6) . ? C6 C7 1.443(6) . ? C7 H7 0.9500 . ? C7 N2 1.279(6) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C9 1.482(8) . ? C8 O4 1.442(6) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 O5 1.465(7) . ? C10 H10 0.9500 . ? C10 C11 1.443(6) . ? C10 N3 1.282(6) . ? C11 C12 1.413(6) . ? C11 C16 1.410(6) . ? C12 C13 1.418(6) . ? C12 O6 1.317(5) . ? C13 C14 1.400(6) . ? C13 C18 1.447(6) . ? C14 H14 0.9500 . ? C14 C15 1.398(7) . ? C15 C16 1.371(7) . ? C15 C17 1.494(6) . ? C16 H16 0.9500 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18 0.9500 . ? C18 N4 1.272(6) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C19 C20 1.490(7) . ? C19 O7 1.433(6) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 O8 1.437(6) . ? C21 H21 0.9500 . ? C21 C22 1.480(7) . ? C21 N5 1.264(7) . ? C22 C23 1.405(8) . ? C22 C27 1.390(8) . ? C23 C24 1.384(7) . ? C23 O9 1.348(6) . ? C24 H24 0.9500 . ? C24 C25 1.381(8) . ? C25 H25 0.9500 . ? C25 C26 1.370(9) . ? C26 C27 1.404(8) . ? C26 N6 1.461(8) . ? C27 H27 0.9500 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C28 C29 1.446(12) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 O12 1.454(8) . ? Cu1 N2 1.976(4) . ? Cu1 N3 1.943(4) . ? Cu1 O1 1.959(3) . ? Cu1 O6 1.943(3) . ? Cu1 O12 2.337(4) . ? Cu2 N4 1.962(4) . ? Cu2 O1 1.987(3) . ? Cu2 O6 2.100(3) . ? N1 O2 1.220(6) . ? N1 O3 1.233(6) . ? N2 O4 1.410(4) . ? N3 O5 1.421(4) . ? N4 O7 1.417(4) . ? N5 O8 1.404(5) . ? N6 O10 1.225(8) . ? N6 O11 1.233(7) . ? O9 H9 0.8400 . ? O12 H12 0.906(14) . ? C30 H30 1.0000 . ? C30 Cl0A 1.848(19) . ? C30 Cl1 1.71(3) . ? C30 Cl2 1.79(2) . ? C30A H30A 1.0000 . ? C30A Cl1A 1.74(2) . ? C30A Cl2A 1.722(18) . ? C30A Cl3 1.758(16) . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.977(8) 2 0.023(8) loop_ _publcif_info_tables.block_id _publcif_info_tables.reference_item {5eabb18f-54b1-4433-8338-9f6c38726244} '_publcif_info_datablock.publ_exptl' loop_ _publcif_info_cif.paper_type CB loop_ _publcif_info_datablock.id _publcif_info_datablock.publ_exptl _publcif_info_datablock.publ_geom _publcif_info_datablock.structure {5eabb18f-54b1-4433-8338-9f6c38726244} y y y {0d34c48a-c314-4a48-96dd-d692f3850387} y y y {150a5e8f-cf0a-41b9-955a-b5b6fde68a37} y y y loop_ _publcif_info_exptl_table_extra_item sin_theta_over_lambda_max loop_ _publcif_info_exptl_table_header_item ? _cod_database_fobs_code 2108890