#------------------------------------------------------------------------------ #$Date: 2026-03-04 22:07:56 +0000 (Wed, 04 Mar 2026) $ #$Revision: 304790 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064332.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_7064332 loop_ _publ_author_name 'Nandhini, S.' 'Dharani, S.' 'Mugesh, B.' 'Prabusankar, G.' 'Mohanapriya, S.' 'Shankar, R.' 'Prabhakaran, R.' _publ_section_title ; Bromoamination of \a,\b-unsaturated keto alkenes by palladium(ii) metalallocycles: experimental and theoretical approaches ; _journal_issue 3 _journal_name_full 'New Journal of Chemistry' _journal_page_first 1602 _journal_page_last 1612 _journal_paper_doi 10.1039/D5NJ02138C _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C18 H14 Cl N4 O Pd S, C3 H7 N O' _chemical_formula_sum 'C21 H21 Cl N5 O2 Pd S' _chemical_formula_weight 549.37 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_Int_Tables_number 2 _atom_sites_solution_primary iterative _audit_creation_date 2022-02-05 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2023-12-28 deposited with the CCDC. 2025-12-22 downloaded from the CCDC. ; _cell_angle_alpha 61.465(3) _cell_angle_beta 88.838(4) _cell_angle_gamma 85.449(4) _cell_formula_units_Z 2 _cell_length_a 7.5069(8) _cell_length_b 12.9454(14) _cell_length_c 12.9847(14) _cell_measurement_reflns_used 9993 _cell_measurement_temperature 273(2) _cell_volume 1104.8(2) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.9876 _diffrn_measured_fraction_theta_max 0.9876 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0512 _diffrn_reflns_av_unetI/netI 0.0367 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 29522 _diffrn_reflns_theta_full 27.1490 _diffrn_reflns_theta_max 27.15 _diffrn_reflns_theta_min 2.72 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.084 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.6697 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0845 before and 0.0627 after correction. The Ratio of minimum to maximum transmission is 0.8983. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.6512 _exptl_crystal_description needle _exptl_crystal_F_000 552.7431 _exptl_crystal_size_max 0.079 _exptl_crystal_size_mid 0.071 _exptl_crystal_size_min 0.065 _refine_diff_density_max 2.7171 _refine_diff_density_min -1.8643 _refine_diff_density_rms 0.2911 _refine_ls_d_res_high 0.7788 _refine_ls_d_res_low 7.4817 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_goodness_of_fit_ref 1.0377 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 36 _refine_ls_number_parameters 284 _refine_ls_number_reflns 4849 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0377 _refine_ls_R_factor_all 0.0980 _refine_ls_R_factor_gt 0.0871 _refine_ls_shift/su_max 0.0006 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1162P)^2^+29.7263P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2998 _refine_ls_wR_factor_ref 0.3094 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 9 _reflns_limit_h_min -9 _reflns_limit_k_max 16 _reflns_limit_k_min -14 _reflns_limit_l_max 16 _reflns_limit_l_min 0 _reflns_number_gt 4121 _reflns_number_total 4849 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL mo_GP_8MODP_3_0m_a.res in P-1 CELL 0.71073 7.5069 12.9454 12.9847 61.465 88.838 85.449 ZERR 2 0.0008 0.0014 0.0014 0.003 0.004 0.004 LATT 1 SFAC C H N O Cl Pd S UNIT 44 40 10 2 4 2 1 L.S. 4 PLAN -5 0 0 SIZE 0.065 0.071 0.079 TEMP 0 ACTA FMAP 2 HTAB BOND $H CONF EXTI 0.000491 WGHT 0.116185 29.726281 FVAR 0.377704 REM REM REM Pd1 6 0.81466 0.73491 0.42394 11.00000 0.04677 0.03776 0.03509 = -0.02046 -0.00228 -0.00127 S1 7 0.87836 0.87383 0.46856 11.00000 0.06301 0.04336 0.04294 = -0.02438 0.00008 -0.01026 Cl1 5 0.79855 0.86411 0.22599 11.00000 0.09850 0.05150 0.03845 = -0.01892 -0.00588 -0.01686 O2 4 0.55620 0.55195 0.20066 11.00000 0.10180 0.06551 0.05005 = -0.02489 -0.01211 -0.01574 N3 3 0.84068 0.62988 0.59176 11.00000 0.06116 0.04459 0.04287 = -0.02237 -0.00860 -0.01168 N4 3 0.68814 0.42451 0.42602 11.00000 0.05141 0.03920 0.04479 = -0.02298 -0.00365 -0.00429 O1 4 0.74465 0.60356 0.39194 11.00000 0.09974 0.04524 0.04962 = -0.01966 -0.01473 -0.02690 N2 3 0.88882 0.66687 0.67319 11.00000 0.06022 0.04942 0.06023 = -0.04254 -0.00049 -0.00288 N1 3 0.94896 0.83413 0.68299 11.00000 0.06411 0.04053 0.03724 = -0.02123 0.00231 -0.01025 AFIX 43 H1 2 0.97991 0.90488 0.64183 11.00000 -1.20000 AFIX 0 C8 1 0.82579 0.51393 0.64720 11.00000 0.06090 0.03591 0.04473 = -0.01854 -0.01046 0.00131 AFIX 43 H8 2 0.85297 0.47256 0.72708 11.00000 -1.20000 AFIX 0 C9 1 0.76969 0.44806 0.59057 11.00000 0.04800 0.04481 0.03566 = -0.02349 -0.00021 0.00453 C18 1 0.73504 0.49853 0.46498 11.00000 0.05160 0.04659 0.03133 = -0.01827 -0.00546 -0.00616 C17 1 0.67564 0.30197 0.49888 11.00000 0.04299 0.03951 0.04953 = -0.02443 -0.00461 -0.00055 C11 1 0.70583 0.25449 0.61821 11.00000 0.04934 0.03859 0.04640 = -0.02142 -0.00008 -0.00144 C12 1 0.68831 0.13463 0.69032 11.00000 0.06106 0.03884 0.05604 = -0.01400 -0.00126 -0.00254 AFIX 43 H12 2 0.70848 0.10118 0.77074 11.00000 -1.20000 AFIX 0 C13 1 0.64215 0.06721 0.64350 11.00000 0.06135 0.04146 0.05816 = -0.01837 0.00474 -0.00673 AFIX 43 H13 2 0.62663 -0.01227 0.69178 11.00000 -1.20000 AFIX 0 C14 1 0.61762 0.11703 0.52210 11.00000 0.05510 0.05600 0.09363 = -0.04941 -0.00497 -0.00787 AFIX 43 H14 2 0.58963 0.06807 0.49171 11.00000 -1.20000 AFIX 0 C15 1 0.63238 0.23267 0.44628 11.00000 0.03862 0.05353 0.06995 = -0.04233 0.00305 -0.00788 C16 1 0.60466 0.27878 0.32033 11.00000 0.09077 0.06624 0.07714 = -0.04960 -0.02972 0.00097 AFIX 137 H16a 2 0.58381 0.21522 0.30487 11.00000 -1.50000 H16b 2 0.50306 0.33565 0.29374 11.00000 -1.50000 H16c 2 0.70889 0.31577 0.27965 11.00000 -1.50000 AFIX 0 C10 1 0.75701 0.32881 0.66279 11.00000 0.05474 0.04504 0.04854 = -0.02314 -0.00002 -0.00440 AFIX 43 H10 2 0.78266 0.29656 0.74249 11.00000 -1.20000 AFIX 0 C7 1 0.90508 0.78106 0.61968 11.00000 0.05270 0.04661 0.03946 = -0.02432 -0.00135 -0.00926 C1 1 0.95216 0.79215 0.80571 11.00000 0.05115 0.05002 0.04587 = -0.03045 0.00298 -0.00920 C6 1 0.91908 0.67852 0.88845 11.00000 0.07558 0.04518 0.04796 = -0.02563 -0.00100 -0.00719 AFIX 43 H6 2 0.89624 0.62347 0.86464 11.00000 -1.20000 AFIX 0 C5 1 0.91992 0.64632 1.00775 11.00000 0.07939 0.05409 0.04584 = -0.02209 -0.00061 0.00059 AFIX 43 H5 2 0.89812 0.56991 1.06333 11.00000 -1.20000 AFIX 0 C4 1 0.95332 0.72861 1.04265 11.00000 0.08237 0.07904 0.03892 = -0.03179 -0.00493 -0.00385 AFIX 43 H4 2 0.94968 0.70823 1.12169 11.00000 -1.20000 AFIX 0 C3 1 0.99152 0.83935 0.96186 11.00000 0.08160 0.06156 0.05788 = -0.03831 -0.01828 0.00282 AFIX 43 H3 2 1.01741 0.89335 0.98641 11.00000 -1.20000 AFIX 0 C2 1 0.99217 0.87271 0.84214 11.00000 0.06550 0.04773 0.05111 = -0.03249 -0.00145 -0.00335 AFIX 43 H2 2 1.01922 0.94829 0.78743 11.00000 -1.20000 AFIX 0 C19 1 0.54897 0.65974 0.15202 11.00000 0.07397 0.06470 0.04928 = -0.02901 0.00282 -0.01462 AFIX 43 H19 2 0.59397 0.69553 0.19224 11.00000 -1.20000 AFIX 0 N5 3 0.48051 0.72840 0.04508 11.00000 0.06373 0.07715 0.05745 = -0.02503 -0.00797 0.00152 C20 1 0.48466 0.85592 -0.00453 11.00000 0.09988 0.09706 0.09586 = -0.00111 -0.02172 -0.01814 AFIX 137 H20a 2 0.53181 0.87350 0.05303 11.00000 -1.50000 H20b 2 0.55924 0.88525 -0.07202 11.00000 -1.50000 H20c 2 0.36566 0.89285 -0.02720 11.00000 -1.50000 AFIX 0 C21 1 0.42070 0.67416 -0.02182 11.00000 0.09582 0.15553 0.07617 = -0.07646 -0.02193 0.01946 AFIX 137 H21a 2 0.47942 0.59643 0.00778 11.00000 -1.50000 H21b 2 0.29375 0.66905 -0.01481 11.00000 -1.50000 H21c 2 0.44930 0.72106 -0.10279 11.00000 -1.50000 AFIX 0 HKLF 4 END Q18 1 0.76 0.666667 0.622222 11 0.05 0.97 Q35 1 0.48 0.2 0.533333 11 0.05 0.83 Q43 1 0.88 0.933333 0.2 11 0.05 0.79 Q46 1 0.88 1 0.555556 11 0.05 0.78 Q9 1 0.8 0.577778 0.733333 11 0.05 1.75 Q42 1 0.88 0.777778 0.688889 11 0.05 0.8 Q47 1 0.44 1 -0.222222 11 0.05 0.78 Q48 1 0.72 0.622222 0.622222 11 0.05 0.78 Q49 1 0.4 0.555556 0.044444 11 0.05 0.78 Q50 1 1.04 0.577778 0.911111 11 0.05 0.78 Q1 1 0.72 0.688889 0.422222 11 0.05 2.72 Q4 1 0.88 0.8 0.422222 11 0.05 2.65 Q6 1 0.44 0.044444 0.577778 11 0.05 1.82 Q8 1 0.84 0.577778 0.733333 11 0.05 1.76 Q11 1 0.88 0.911111 0.377778 11 0.05 1.65 Q13 1 0.24 0.511111 0.066667 11 0.05 1.14 Q15 1 0.8 0.8 0.222222 11 0.05 1.12 Q17 1 0.68 0.466667 0.333333 11 0.05 0.98 Q20 1 0.8 0.688889 0.622222 11 0.05 0.95 Q22 1 0.92 0.844444 0.222222 11 0.05 0.93 Q24 1 0.6 0.977778 -0.155556 11 0.05 0.92 Q27 1 0.52 0.222222 0.533333 11 0.05 0.91 Q28 1 0.96 0.911111 0.577778 11 0.05 0.91 Q30 1 0.96 0.933333 0.466667 11 0.05 0.87 Q34 1 0.56 0.911111 0.044444 11 0.05 0.84 Q33 1 0.52 0.066667 0.666667 11 0.05 0.84 Q36 1 0.68 0.044444 0.844444 11 0.05 0.83 Q37 1 0.88 0.777778 0.666667 11 0.05 0.83 Q41 1 0.56 0.844444 -0.133333 11 0.05 0.82 Q44 1 0.76 0.577778 0.466667 11 0.05 0.79 REM The information below was added by Olex2. REM REM R1 = 0.0871 for 4121 Fo > 4sig(Fo) and 0.0980 for all 4849 data REM 284 parameters refined using 0 restraints REM Highest difference peak 2.7171, deepest hole -1.8643 REM Mean Shift 0.0000, Max Shift 0.0006. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0980 REM R1_gt = 0.0871 REM wR_ref = 0.3094 REM GOOF = 1.0377 REM Shift_max = 0.0006 REM Shift_mean = 0.0000 REM Reflections_all = 4849 REM Reflections_gt = 4121 REM Parameters = 284 REM Hole = -1.8643 REM Peak = 2.7171 REM Flack = n/a ; _cod_data_source_file d5nj02138c2.cif _cod_data_source_block mo_GP_8MODP_3_0m_a _cod_database_code 7064332 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Aromatic/amide H refined with riding coordinates: C8(H8), C12(H12), C13(H13), C14(H14), C10(H10), C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C19(H19), N1(H1) 2.b Idealised Me refined as rotating group: C16(H16a,H16b,H16c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c) ; _iucr_refine_fcf_details ; data_mo_GP_8MODP_3_0m_a_CCDC1 _computing_structure_refinement 'olex2.refine (Bourhis et al., 2015)' _shelx_refln_list_code 4 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 _cell_length_a 7.5069(8) _cell_length_b 12.9454(14) _cell_length_c 12.9847(14) _cell_angle_alpha 61.465(3) _cell_angle_beta 88.838(4) _cell_angle_gamma 85.449(4) _cell_volume 1104.8(2) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_F_squared_weight _refln_observed_status -9 -5 1 63.276 61.476 18.695 43.158 o -9 -4 1 42.491 15.421 24.534 60.663 o -9 -4 2 64.365 79.233 20.328 38.516 o -9 -3 1 65.081 98.411 21.506 34.850 o -9 -3 3 0.124 27.338 27.338 95.694 o -9 -2 1 42.949 26.944 27.688 51.360 o -9 -2 2 55.839 23.833 28.039 45.344 o -9 -2 3 39.833 23.833 25.235 58.259 o -9 -2 4 19.820 15.421 16.990 116.572 o -9 -1 1 50.081 105.846 26.637 34.743 o -9 -1 3 6.259 27.087 30.492 73.823 o -9 -1 4 13.191 15.197 16.396 143.079 o -9 0 1 64.186 77.106 27.338 34.349 o -9 0 2 68.609 91.826 31.544 29.248 o -9 0 3 31.981 47.462 17.117 69.069 o -9 0 4 21.502 32.749 16.523 94.728 o -9 0 5 0.237 11.755 19.255 198.691 o -9 1 1 21.729 48.367 39.254 39.694 o -9 1 2 3.300 -7.153 19.312 223.046 o -9 1 3 55.886 36.662 14.583 56.966 o -9 1 4 51.078 40.141 16.531 57.061 o -9 1 5 99.954 101.747 19.615 27.856 o -9 2 1 46.768 31.855 21.895 56.022 o -9 2 2 47.632 7.232 13.667 80.272 o -9 2 3 39.460 49.537 16.709 62.014 o -9 2 4 11.470 11.500 18.319 144.087 o -9 2 5 1.173 28.443 20.336 135.797 o -9 3 1 11.999 4.470 16.855 172.339 o -9 3 2 25.774 32.079 17.046 86.556 o -9 3 3 64.647 60.969 19.173 42.382 o -9 3 4 53.718 52.790 18.306 49.857 o -9 3 5 55.333 107.636 26.431 33.337 o -9 4 1 49.031 73.281 21.287 44.548 o -9 4 2 46.413 24.642 18.942 63.353 o -9 4 3 29.973 45.563 18.830 69.019 o -9 4 4 1.445 15.019 25.895 115.239 o -8 -8 1 59.616 44.862 28.740 39.233 o -8 -7 1 12.706 12.968 16.357 150.422 o -8 -7 2 26.754 33.403 23.509 68.611 o -8 -7 3 69.767 56.068 17.550 42.448 o -8 -6 1 137.351 132.994 18.018 21.194 o -8 -6 2 84.634 94.425 26.637 28.535 o -8 -6 3 0.176 14.460 15.222 258.133 o -8 -6 4 0.265 2.353 16.657 319.498 o -8 -5 1 5.054 -11.404 11.809 407.820 o -8 -5 2 90.087 66.931 24.884 30.950 o -8 -5 3 200.774 206.091 18.863 14.109 o -8 -5 4 151.145 184.183 20.773 17.440 o -8 -5 5 102.024 113.378 20.772 26.230 o -8 -4 1 244.715 249.944 22.234 11.317 o -8 -4 2 206.903 202.946 18.150 13.946 o -8 -4 3 32.703 52.612 12.684 72.367 o -8 -4 4 0.102 1.512 11.665 638.716 o -8 -4 5 34.758 29.804 15.127 79.642 o -8 -4 6 24.140 18.508 23.907 78.855 o -8 -3 1 10.657 3.879 9.836 281.522 o -8 -3 2 41.162 19.805 11.529 84.257 o -8 -3 3 155.669 163.166 13.357 18.740 o -8 -3 4 192.099 154.270 21.162 15.725 o -8 -3 5 114.166 93.284 15.414 27.317 o -8 -3 6 40.348 43.671 15.797 64.968 o -8 -2 1 247.558 240.411 29.791 10.880 o -8 -2 2 129.025 129.748 15.357 22.719 o -8 -2 3 42.739 31.954 12.386 73.097 o -8 -2 4 4.981 1.347 9.890 465.499 o -8 -2 5 47.170 41.790 11.780 64.523 o -8 -2 6 59.466 40.398 16.008 52.203 o -8 -2 7 14.719 0.594 26.987 95.189 o -8 -1 1 42.571 14.181 14.860 80.162 o -8 -1 2 51.025 39.439 14.418 59.627 o -8 -1 3 90.237 81.198 12.012 34.432 o -8 -1 4 157.583 124.812 20.159 19.338 o -8 -1 5 78.564 61.518 17.016 38.683 o -8 -1 6 3.090 3.552 11.330 434.680 o -8 -1 7 7.561 1.431 14.326 264.512 o -8 0 1 69.760 46.257 12.791 47.554 o -8 0 2 0.071 -7.308 8.613 1293.480 o -8 0 3 10.923 -0.888 9.903 310.177 o -8 0 4 13.350 20.328 23.833 94.265 o -8 0 5 135.912 127.226 21.953 20.916 o -8 0 6 142.996 176.370 18.252 18.678 o -8 0 7 78.289 100.119 14.989 34.105 o -8 0 8 30.468 44.074 15.280 75.767 o -8 1 1 101.296 69.456 22.621 29.467 o -8 1 2 320.746 301.636 18.000 8.886 o -8 1 3 249.416 261.408 18.650 11.178 o -8 1 4 132.399 119.494 14.983 22.987 o -8 1 5 17.151 11.365 12.290 161.180 o -8 1 6 0.005 -0.985 13.159 564.433 o -8 1 7 46.372 38.277 12.393 66.176 o -8 1 8 125.336 113.072 15.964 24.099 o -8 2 1 72.729 81.266 12.961 39.244 o -8 2 2 16.407 32.452 11.857 123.203 o -8 2 3 4.723 15.687 25.011 111.687 o -8 2 4 36.265 35.478 12.406 78.753 o -8 2 5 113.571 104.814 15.323 26.504 o -8 2 6 108.560 104.972 18.710 26.447 o -8 2 7 162.992 175.093 17.135 17.352 o -8 2 8 51.272 47.940 14.740 56.121 o -8 3 1 60.068 62.761 13.103 48.070 o -8 3 2 788.088 771.893 34.403 2.988 o -8 3 3 807.355 865.285 35.282 2.790 o -8 3 4 503.907 570.598 29.084 4.835 o -8 3 5 104.956 111.574 18.616 26.520 o -8 3 6 4.844 7.734 9.934 359.794 o -8 3 7 76.356 80.312 12.748 38.301 o -8 3 8 84.225 100.288 18.861 31.271 o -8 4 1 50.308 39.391 13.519 61.134 o -8 4 2 7.797 -2.881 14.434 269.195 o -8 4 3 16.350 24.903 13.383 129.536 o -8 4 4 145.218 152.349 19.281 19.350 o -8 4 5 172.943 164.747 14.418 17.280 o -8 4 6 82.101 76.003 19.236 34.470 o -8 4 7 72.819 56.502 13.538 43.506 o -8 4 8 2.921 3.778 16.156 274.295 o -8 5 1 41.613 25.363 13.042 77.374 o -8 5 2 202.325 166.928 20.258 14.897 o -8 5 3 125.395 128.537 18.850 22.583 o -8 5 4 96.994 68.421 13.189 33.983 o -8 5 5 6.190 -18.014 11.352 388.392 o -8 5 6 6.978 -9.956 12.663 327.111 o -8 5 7 58.680 77.938 21.310 39.968 o -8 5 8 32.040 15.937 15.642 93.379 o -8 6 1 14.853 -4.367 15.367 183.863 o -8 6 2 0.162 8.501 14.744 320.672 o -8 6 3 2.775 0.692 11.704 491.578 o -8 6 4 50.512 44.150 14.091 58.599 o -8 6 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1.002 -6.910 10.094 803.192 o 6 7 11 69.200 83.867 15.041 39.070 o 6 7 12 75.174 121.609 35.749 23.944 o 6 7 13 163.566 235.865 27.928 14.308 o 6 8 0 12.312 8.922 8.393 241.713 o 6 8 1 383.691 385.479 27.297 6.904 o 6 8 2 411.143 430.180 19.467 6.458 o 6 8 4 537.435 626.977 35.522 4.352 o 6 8 5 225.758 280.329 28.239 11.046 o 6 8 6 2.378 1.207 9.113 687.765 o 6 8 7 23.884 20.492 11.640 119.414 o 6 8 8 125.726 168.651 21.915 19.924 o 6 8 9 623.096 700.656 37.374 3.708 o 6 8 10 1049.580 1107.490 48.647 1.973 o 6 8 11 332.967 360.113 27.701 7.814 o 6 8 12 149.390 137.394 18.931 19.691 o 6 8 13 71.980 77.194 14.269 39.614 o 6 9 0 354.576 429.486 17.968 7.216 o 6 9 1 66.972 93.354 14.901 38.319 o 6 9 2 41.786 60.348 17.033 55.962 o 6 9 3 175.214 248.691 17.643 14.409 o 6 9 4 267.746 362.329 38.553 8.435 o 6 9 5 455.833 506.579 32.891 5.387 o 6 9 6 407.680 511.635 67.293 4.812 o 6 9 7 237.852 255.392 36.100 10.459 o 6 9 8 47.674 86.279 21.730 42.122 o 6 9 9 148.855 203.913 23.233 16.608 o 6 9 10 12.951 31.181 13.744 128.759 o 6 9 11 83.698 103.818 18.259 31.229 o 6 9 12 135.813 140.005 19.947 20.669 o 6 9 13 139.864 129.679 27.338 19.342 o 6 10 0 11.791 26.602 10.136 161.950 o 6 10 1 201.225 197.876 16.975 14.428 o 6 10 2 489.943 546.200 35.912 4.913 o 6 10 3 309.467 406.139 22.612 7.986 o 6 10 4 497.498 633.866 27.081 4.689 o 6 10 5 551.688 642.211 39.123 4.179 o 6 10 6 218.425 334.120 29.799 10.382 o 6 10 7 1.269 49.068 18.926 111.938 o 6 10 8 59.823 107.949 18.582 36.511 o 6 10 9 172.812 236.659 26.605 13.997 o 6 10 10 329.060 290.753 29.471 8.414 o 6 10 11 322.968 387.822 34.626 7.496 o 6 10 12 20.874 32.945 14.771 101.154 o 6 11 0 186.735 205.894 17.690 14.912 o 6 11 1 367.882 382.739 21.518 7.285 o 6 11 2 173.681 241.494 29.690 13.512 o 6 11 3 32.016 94.800 20.943 47.692 o 6 11 4 78.520 133.301 20.250 28.646 o 6 11 5 195.431 211.945 16.740 14.383 o 6 11 6 555.563 628.991 39.886 4.183 o 6 11 7 421.640 521.953 36.318 5.542 o 6 11 8 23.734 83.685 18.524 58.605 o 6 11 9 17.749 55.712 15.493 84.566 o 6 11 10 0.054 23.251 14.565 220.025 o 6 11 11 35.764 72.532 17.516 55.388 o 6 11 12 74.615 68.629 20.228 37.051 o 6 12 0 14.005 24.637 14.983 130.321 o 6 12 1 46.160 34.860 13.973 66.082 o 6 12 2 207.238 297.910 50.469 9.432 o 6 12 3 207.720 220.049 28.253 12.697 o 6 12 4 118.298 160.987 21.919 20.996 o 6 12 5 96.028 118.224 16.148 28.101 o 6 12 6 12.613 19.669 10.555 174.833 o 6 12 7 7.408 33.546 9.901 168.373 o 6 12 8 71.903 134.308 21.217 29.435 o 6 12 9 69.774 131.763 23.446 29.202 o 6 12 10 30.059 64.449 17.465 62.575 o 6 12 11 39.601 41.357 22.431 56.865 o 6 13 3 0.248 9.056 18.543 222.937 o 6 13 4 19.608 8.082 15.496 137.306 o 6 13 5 24.542 52.572 30.843 49.534 o 6 13 6 25.541 54.590 14.950 75.958 o 6 13 7 84.281 111.772 13.858 31.668 o 6 13 8 13.290 22.095 12.630 151.512 o 6 13 9 23.928 14.638 12.785 124.002 o 7 -9 0 81.062 42.151 21.952 38.068 o 7 -8 0 43.779 31.573 27.054 50.568 o 7 -8 1 12.036 35.377 18.297 105.239 o 7 -8 2 0.168 60.061 29.852 65.402 o 7 -7 0 74.608 91.083 12.097 37.407 o 7 -7 1 119.541 60.892 11.513 30.181 o 7 -7 2 141.284 92.639 17.388 23.109 o 7 -7 3 79.697 60.570 19.078 37.376 o 7 -6 0 1.903 2.804 9.484 628.735 o 7 -6 1 42.124 40.999 9.490 72.184 o 7 -6 2 174.407 129.179 21.683 17.621 o 7 -6 3 231.820 195.983 21.532 12.778 o 7 -6 4 256.284 240.360 22.982 11.062 o 7 -5 0 243.925 249.344 17.659 11.597 o 7 -5 1 256.772 268.403 17.630 10.894 o 7 -5 2 67.283 88.193 15.718 38.668 o 7 -5 3 0.024 3.802 14.510 393.132 o 7 -5 4 0.298 14.180 14.634 270.949 o 7 -5 5 42.418 40.787 15.960 64.196 o 7 -4 0 10.706 4.860 9.184 282.837 o 7 -4 1 62.636 80.343 11.154 43.943 o 7 -4 2 317.494 320.968 17.793 8.762 o 7 -4 3 361.259 358.340 33.209 7.208 o 7 -4 4 201.695 186.777 21.819 14.282 o 7 -4 5 127.970 99.511 14.866 24.864 o 7 -4 6 30.976 27.816 13.156 90.989 o 7 -3 0 436.059 412.461 17.719 6.301 o 7 -3 1 611.684 610.079 22.242 4.125 o 7 -3 2 396.259 361.126 20.014 7.071 o 7 -3 3 41.340 51.557 14.862 61.964 o 7 -3 4 6.024 10.577 14.486 224.891 o 7 -3 5 88.579 79.444 10.809 35.451 o 7 -3 6 66.219 64.307 11.121 45.880 o 7 -3 7 121.879 88.958 15.314 26.446 o 7 -2 0 29.916 31.095 8.089 99.900 o 7 -2 1 53.676 34.724 8.101 65.027 o 7 -2 2 503.944 542.688 18.033 5.068 o 7 -2 3 626.038 604.576 23.986 4.050 o 7 -2 4 286.639 283.390 37.772 8.876 o 7 -2 5 86.384 73.395 11.197 36.823 o 7 -2 6 18.298 6.663 9.048 190.485 o 7 -2 7 0.533 -13.097 10.631 791.120 o 7 -2 8 64.024 66.688 15.434 43.953 o 7 -1 0 287.987 289.551 15.559 9.835 o 7 -1 1 165.403 157.591 13.395 18.186 o 7 -1 2 69.650 67.399 17.488 40.438 o 7 -1 3 3.844 -17.524 8.322 671.938 o 7 -1 4 48.190 48.325 15.687 57.138 o 7 -1 5 252.125 309.827 28.039 9.930 o 7 -1 6 64.005 65.631 12.014 46.138 o 7 -1 7 164.382 130.246 16.179 19.076 o 7 -1 8 89.377 66.212 15.509 35.456 o 7 -1 9 24.399 11.351 33.838 55.990 o 7 0 0 53.235 52.014 11.025 56.534 o 7 0 1 121.152 95.247 22.450 24.326 o 7 0 2 199.667 148.786 14.387 16.059 o 7 0 3 198.141 188.590 16.395 14.867 o 7 0 4 267.752 252.203 17.547 10.812 o 7 0 5 19.852 36.228 12.444 106.761 o 7 0 6 27.779 22.414 10.893 108.603 o 7 0 7 113.078 82.285 13.286 28.968 o 7 0 8 140.982 153.650 38.033 16.169 o 7 0 9 289.136 280.758 28.735 9.362 o 7 1 0 423.291 370.965 20.875 6.641 o 7 1 1 79.307 62.686 19.897 36.730 o 7 1 2 6.220 -12.212 13.478 320.439 o 7 1 3 24.674 15.564 11.955 123.391 o 7 1 4 146.158 149.881 16.657 19.744 o 7 1 5 646.403 678.019 28.027 3.741 o 7 1 6 293.337 288.143 27.768 9.236 o 7 1 7 225.860 244.119 20.210 12.178 o 7 1 8 49.368 45.755 17.043 55.764 o 7 1 9 8.417 54.236 23.482 77.408 o 7 1 10 81.961 112.952 25.235 27.976 o 7 2 0 187.216 180.122 16.097 15.732 o 7 2 1 414.522 373.545 33.646 6.426 o 7 2 2 367.810 351.114 36.450 7.051 o 7 2 3 320.447 313.417 19.964 8.714 o 7 2 4 180.846 205.519 19.299 15.101 o 7 2 5 2.279 2.062 8.253 731.017 o 7 2 6 38.287 28.740 16.823 72.798 o 7 2 7 263.185 233.422 32.945 10.315 o 7 2 8 178.200 127.450 16.227 18.078 o 7 2 9 102.856 79.092 16.192 30.500 o 7 2 10 130.600 136.326 44.862 15.800 o 7 3 0 311.346 327.755 15.021 8.891 o 7 3 1 152.119 160.640 18.926 18.489 o 7 3 2 0.019 -7.197 7.385 1780.130 o 7 3 3 69.810 89.997 16.122 37.404 o 7 3 4 73.698 91.915 14.616 36.611 o 7 3 5 457.311 517.841 37.151 5.242 o 7 3 6 838.174 780.117 28.132 2.861 o 7 3 7 816.266 747.159 52.572 2.807 o 7 3 8 210.586 196.270 35.749 12.272 o 7 3 9 26.689 34.267 14.114 90.607 o 7 3 10 39.326 14.634 14.468 85.270 o 7 3 11 130.890 154.985 37.852 16.793 o 7 4 0 167.423 159.112 16.025 17.723 o 7 4 1 333.206 371.275 34.663 7.465 o 7 4 2 707.648 691.579 67.293 3.050 o 7 4 3 469.609 413.982 50.469 5.228 o 7 4 4 58.195 50.801 11.865 53.161 o 7 4 5 15.802 32.036 11.577 126.877 o 7 4 6 30.628 30.542 10.373 94.947 o 7 4 7 628.350 637.242 58.180 3.552 o 7 4 8 579.695 552.291 49.068 4.115 o 7 4 9 116.450 154.913 31.544 19.312 o 7 4 10 144.121 138.090 36.450 16.785 o 7 4 11 7.256 7.318 18.189 178.476 o 7 5 0 232.718 262.640 22.357 11.491 o 7 5 1 141.882 218.338 22.903 16.636 o 7 5 2 8.214 -4.771 8.222 423.677 o 7 5 3 61.578 81.652 14.771 42.321 o 7 5 4 88.834 107.920 16.058 30.462 o 7 5 5 107.047 134.472 29.441 21.715 o 7 5 6 121.847 156.395 17.659 21.651 o 7 5 7 110.324 136.926 22.080 23.158 o 7 5 8 13.630 4.588 17.875 153.601 o 7 5 9 46.950 65.891 23.132 45.339 o 7 5 10 103.568 150.708 35.048 19.689 o 7 5 11 46.657 4.206 28.740 54.127 o 7 6 0 108.656 105.239 12.141 27.941 o 7 6 1 125.923 131.060 12.005 23.516 o 7 6 2 357.399 368.092 27.637 7.378 o 7 6 3 159.514 208.878 48.016 12.293 o 7 6 4 12.611 1.009 16.122 187.725 o 7 6 5 7.993 15.014 10.648 231.712 o 7 6 6 31.477 26.931 12.273 92.826 o 7 6 7 120.650 146.502 18.660 22.141 o 7 6 8 215.238 240.169 21.784 12.545 o 7 6 9 136.639 148.711 30.142 18.253 o 7 6 10 71.424 89.724 28.039 30.828 o 7 6 11 4.980 10.514 26.637 107.098 o 7 7 0 38.311 127.443 19.255 39.826 o 7 7 1 0.851 9.873 8.684 513.820 o 7 7 2 10.470 26.229 19.627 114.238 o 7 7 3 40.431 75.643 14.665 54.245 o 7 7 4 423.806 408.323 30.407 6.214 o 7 7 5 239.824 254.457 26.847 11.108 o 7 7 6 32.778 36.450 12.887 82.002 o 7 7 7 8.108 11.051 11.640 240.367 o 7 7 8 0.566 15.950 12.307 304.465 o 7 7 9 165.577 191.250 21.506 16.167 o 7 7 10 251.399 241.132 22.806 11.211 o 7 7 11 140.412 187.158 40.656 14.774 o 7 8 0 22.005 35.188 11.955 104.348 o 7 8 1 5.278 5.977 13.626 279.457 o 7 8 2 23.751 46.965 22.431 67.316 o 7 8 3 1.980 -1.500 20.678 209.448 o 7 8 4 5.631 25.592 13.570 177.349 o 7 8 5 79.917 46.369 14.648 42.119 o 7 8 6 240.955 290.901 43.460 9.364 o 7 8 7 285.514 314.734 35.048 8.745 o 7 8 8 319.783 401.175 49.383 6.802 o 7 8 9 362.789 418.823 29.976 6.885 o 7 8 10 60.221 64.150 33.646 32.461 o 7 8 11 10.473 -2.140 24.183 123.299 o 7 9 0 48.626 54.269 35.048 35.374 o 7 9 1 18.998 2.686 15.228 153.385 o 7 9 2 6.157 7.618 10.622 314.486 o 7 9 4 392.303 515.680 36.091 5.847 o 7 9 5 515.536 634.421 41.007 4.376 o 7 9 6 206.735 257.515 74.653 7.582 o 7 9 7 0.463 7.279 12.773 399.835 o 7 9 8 53.142 57.633 15.801 51.083 o 7 9 9 89.979 87.661 19.808 31.027 o 7 9 10 220.127 209.952 24.588 12.730 o 7 9 11 254.937 250.765 26.763 10.720 o 7 10 0 206.062 245.812 31.618 11.971 o 7 10 1 327.977 518.246 37.915 6.458 o 7 10 2 116.325 157.249 17.901 22.163 o 7 10 3 5.366 64.206 16.555 95.394 o 7 10 4 3.826 3.505 12.436 368.449 o 7 10 5 44.928 6.867 18.926 73.485 o 7 10 6 255.312 327.751 33.454 9.330 o 7 10 7 300.589 413.294 48.717 7.000 o 7 10 8 182.080 273.569 29.431 12.544 o 7 10 9 237.441 275.453 29.431 10.692 o 7 10 10 50.351 53.190 22.431 47.385 o 7 11 1 0.584 -5.828 17.158 319.590 o 7 11 2 82.483 104.005 25.934 28.373 o 7 11 3 132.938 113.654 17.424 22.845 o 7 11 4 191.895 261.605 38.553 11.495 o 7 11 5 219.265 369.405 37.925 9.381 o 7 11 6 115.743 179.533 25.717 19.606 o 7 11 7 5.559 89.923 30.492 50.241 o 7 11 8 41.094 68.099 18.660 52.255 o 7 11 9 28.050 5.042 15.151 116.267 o 7 12 4 6.505 39.083 21.380 100.051 o 7 12 5 19.894 16.306 19.660 103.249 o 7 12 6 45.901 61.578 19.015 51.016 o 7 12 7 89.758 93.701 22.353 29.462 o 8 -7 0 38.379 48.585 21.932 55.985 o 8 -6 0 61.853 78.915 18.892 40.302 o 8 -6 1 153.524 125.136 23.453 19.126 o 8 -6 2 46.783 91.826 51.170 21.696 o 8 -5 0 39.236 54.961 18.827 57.406 o 8 -5 1 0.157 5.455 15.107 342.550 o 8 -5 2 30.473 7.010 18.877 94.329 o 8 -5 3 78.194 71.379 20.390 35.551 o 8 -4 0 209.388 209.019 17.025 13.769 o 8 -4 1 237.136 204.028 35.020 11.320 o 8 -4 2 175.899 173.068 19.453 16.318 o 8 -4 3 77.505 81.123 18.097 35.545 o 8 -4 4 6.402 16.439 19.714 143.865 o 8 -3 0 40.561 37.983 11.679 73.088 o 8 -3 1 0.468 8.572 10.383 483.657 o 8 -3 2 20.759 39.614 12.780 100.072 o 8 -3 3 82.144 83.253 16.295 34.795 o 8 -3 4 84.367 72.876 17.810 34.937 o 8 -3 5 95.721 76.559 25.976 28.441 o 8 -2 0 193.126 156.137 13.080 16.333 o 8 -2 1 85.260 87.583 17.170 33.122 o 8 -2 2 97.154 80.234 14.249 32.203 o 8 -2 3 30.246 62.386 26.637 50.152 o 8 -2 4 6.456 8.412 23.132 130.889 o 8 -2 5 24.665 18.225 27.338 68.687 o 8 -2 6 21.401 10.514 30.843 65.899 o 8 -1 0 38.560 42.034 16.282 66.650 o 8 -1 1 5.924 -1.701 16.099 259.518 o 8 -1 2 9.466 -7.016 12.381 286.403 o 8 -1 3 61.897 60.941 15.871 45.830 o 8 -1 4 83.023 77.946 36.801 25.324 o 8 -1 5 51.399 38.952 22.904 49.907 o 8 -1 6 1.633 16.122 28.039 99.896 o 8 -1 7 2.860 -24.696 15.966 313.764 o 8 0 0 161.635 114.915 24.277 18.735 o 8 0 1 68.590 32.502 13.787 51.071 o 8 0 2 23.559 26.140 23.744 75.350 o 8 0 3 16.946 20.279 11.815 143.636 o 8 0 4 59.396 57.110 17.614 46.571 o 8 0 5 135.052 103.042 26.637 21.184 o 8 0 6 155.664 194.630 63.437 10.378 o 8 0 7 100.589 68.615 18.259 31.382 o 8 1 0 10.278 4.486 17.174 179.742 o 8 1 1 115.464 123.360 16.333 24.657 o 8 1 2 177.451 114.587 25.191 17.407 o 8 1 3 232.157 207.502 32.709 11.636 o 8 1 4 177.818 162.660 18.757 16.600 o 8 1 5 120.908 108.909 18.654 24.398 o 8 1 6 26.592 34.937 13.198 92.333 o 8 1 7 2.915 -3.521 16.526 295.482 o 8 1 8 23.168 52.361 18.086 74.095 o 8 2 0 278.388 194.868 30.843 10.575 o 8 2 1 315.369 284.736 23.446 8.989 o 8 2 2 59.587 69.879 15.651 45.023 o 8 2 3 15.418 18.280 14.753 138.117 o 8 2 4 91.324 89.802 16.267 31.793 o 8 2 5 187.431 187.201 24.132 14.758 o 8 2 6 441.870 496.915 41.357 5.358 o 8 2 7 172.863 145.801 28.039 16.246 o 8 2 8 80.138 54.187 18.660 38.463 o 8 3 0 22.018 27.362 9.288 122.016 o 8 3 2 768.563 965.861 91.826 2.294 o 8 3 3 507.716 442.323 26.990 5.326 o 8 3 4 132.312 126.216 13.355 22.845 o 8 3 5 97.826 89.144 11.730 31.735 o 8 3 6 10.366 9.113 10.498 240.086 o 8 3 7 22.728 18.926 21.730 87.591 o 8 3 8 1.623 -34.347 22.431 182.657 o 8 3 9 20.616 -7.711 25.936 90.224 o 8 4 0 220.416 224.107 15.046 13.075 o 8 4 1 238.371 252.348 28.740 11.052 o 8 4 2 59.362 49.590 16.823 49.055 o 8 4 3 0.639 -22.188 18.926 263.657 o 8 4 4 55.571 85.120 14.316 44.297 o 8 4 5 48.888 46.713 13.128 59.792 o 8 4 6 121.910 129.388 13.826 23.860 o 8 4 7 22.736 27.908 14.465 103.537 o 8 4 8 3.807 -36.450 23.132 160.135 o 8 4 9 37.367 -22.431 25.235 70.566 o 8 5 0 0.105 17.762 9.011 376.437 o 8 5 1 61.834 49.798 12.146 51.155 o 8 5 2 169.138 164.890 16.959 17.297 o 8 5 3 164.370 148.941 18.815 18.009 o 8 5 4 57.475 49.042 13.624 52.829 o 8 5 5 39.156 46.608 13.072 68.279 o 8 5 6 1.215 10.514 12.391 346.678 o 8 5 7 2.473 16.590 11.408 284.070 o 8 5 8 14.890 25.936 23.132 89.559 o 8 5 9 56.773 58.881 27.338 39.105 o 8 6 0 70.114 62.092 13.210 43.640 o 8 6 1 28.109 27.704 12.795 97.213 o 8 6 2 53.826 81.240 14.497 45.792 o 8 6 3 5.017 3.613 10.879 385.195 o 8 6 4 85.864 100.104 17.823 31.320 o 8 6 5 81.673 101.788 22.781 30.072 o 8 6 6 66.517 72.056 16.058 41.554 o 8 6 7 60.185 64.892 15.063 46.252 o 8 6 8 13.799 7.056 14.630 174.853 o 8 6 9 48.504 63.530 20.328 47.871 o 8 7 0 58.631 79.817 15.368 43.512 o 8 7 1 200.589 200.548 22.322 13.961 o 8 7 2 78.252 97.247 15.667 34.232 o 8 7 3 86.952 123.418 21.963 27.459 o 8 7 4 39.437 77.114 17.095 52.167 o 8 7 5 0.149 15.495 14.068 275.623 o 8 7 6 42.626 43.000 24.183 52.003 o 8 7 7 49.969 41.627 21.730 51.330 o 8 7 8 225.975 241.753 23.509 12.000 o 8 7 9 315.159 354.874 59.197 6.642 o 8 8 0 25.075 49.769 25.936 58.283 o 8 8 1 9.844 -4.953 24.534 122.599 o 8 8 2 41.113 102.358 21.454 41.780 o 8 8 3 208.075 244.706 26.486 12.370 o 8 8 4 191.100 245.658 26.018 13.056 o 8 8 5 173.789 202.795 25.849 14.869 o 8 8 6 70.555 33.569 17.516 46.933 o 8 8 7 18.768 24.028 30.843 62.402 o 8 8 8 2.542 6.741 14.845 289.510 o 8 9 0 85.081 79.767 42.058 22.535 o 8 9 1 238.929 297.355 44.511 9.256 o 8 9 2 71.447 98.563 22.948 32.522 o 8 9 3 75.234 66.552 17.823 38.516 o 8 9 4 112.704 162.754 32.595 19.044 o 8 9 5 25.297 34.317 16.838 86.099 o 8 9 6 8.063 47.478 17.591 103.393 o 8 9 7 20.131 85.018 20.328 58.268 o 8 9 8 104.918 123.678 21.454 24.869 o 8 10 3 110.403 177.344 41.357 16.592 o 8 10 4 168.149 241.629 30.407 13.672 o 8 10 5 245.727 347.559 35.677 9.188 o 8 10 6 171.337 185.324 26.237 15.427 o 9 -4 0 117.980 100.939 49.068 16.528 o 9 -3 0 69.517 32.967 17.813 47.329 o 9 -3 1 136.583 147.947 27.352 18.852 o 9 -2 0 52.363 20.640 21.895 56.030 o 9 -2 1 2.899 19.933 19.255 156.031 o 9 -2 2 0.243 -17.524 24.534 161.167 o 9 -1 0 63.163 50.469 26.637 38.984 o 9 -1 1 55.392 31.544 23.833 48.679 o 9 -1 2 83.028 94.814 20.351 31.531 o 9 -1 3 51.141 52.572 25.235 44.302 o 9 0 0 13.715 3.505 19.627 141.062 o 9 0 1 2.353 -32.800 18.609 248.832 o 9 0 2 15.732 30.957 22.773 85.549 o 9 0 3 73.086 80.612 28.252 31.316 o 9 0 4 89.489 52.572 28.740 30.550 o 9 1 0 115.360 150.516 25.081 21.144 o 9 1 1 87.971 49.495 19.388 36.405 o 9 1 2 65.113 107.949 25.235 31.728 o 9 1 3 19.575 18.557 12.986 131.172 o 9 1 4 1.925 -12.086 25.585 141.147 o 9 1 5 31.741 42.058 23.833 59.971 o 9 2 0 13.646 5.958 18.032 148.994 o 9 2 1 3.707 -18.047 32.945 84.371 o 9 2 2 40.249 -77.106 30.843 55.602 o 9 2 3 45.149 64.236 19.721 49.992 o 9 2 4 83.635 37.852 22.431 37.626 o 9 2 5 220.452 206.084 27.338 12.559 o 9 3 0 118.626 108.916 44.511 17.489 o 9 3 1 147.059 165.138 21.720 18.315 o 9 3 2 100.267 89.724 27.338 26.076 o 9 3 3 26.746 18.926 25.235 71.780 o 9 3 4 0.393 -32.093 16.765 338.506 o 9 3 5 46.194 44.161 20.328 54.498 o 9 4 0 16.694 9.755 17.333 133.815 o 9 4 1 3.236 11.216 21.730 150.917 o 9 4 2 28.109 6.309 21.029 91.586 o 9 4 3 36.944 78.508 28.740 41.243 o 9 4 4 45.156 30.843 28.039 48.680 o 9 4 5 48.462 28.632 39.843 34.247 o 9 4 6 9.867 19.277 14.374 164.218 o 9 5 0 70.556 60.420 16.896 41.727 o 9 5 1 99.602 106.415 33.646 22.737 o 9 5 2 70.025 78.210 16.423 39.052 o 9 5 3 2.269 -6.303 12.405 491.698 o 9 5 4 7.828 -0.529 13.964 278.992 o 9 5 5 16.903 21.029 21.029 98.762 o 9 5 6 46.314 68.695 23.833 44.334 o 9 6 0 1.909 27.549 15.150 180.472 o 9 6 1 3.805 -16.620 26.286 127.577 o 9 6 2 8.673 5.848 16.466 194.874 o 9 6 3 85.928 83.079 18.660 32.904 o 9 6 4 70.038 66.358 18.346 39.976 o 9 6 5 9.921 -4.907 18.225 184.719 o 9 7 3 10.555 23.570 22.080 104.775 o ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_refinement_flags_posn Pd1 Pd 0.81466(13) 0.73491(8) 0.42394(8) 0.0387(3) Uani 1.000000 . S1 S 0.8784(5) 0.8738(3) 0.4686(3) 0.0478(7) Uani 1.000000 . Cl1 Cl 0.7985(6) 0.8641(3) 0.2260(3) 0.0631(10) Uani 1.000000 . O2 O 0.5562(18) 0.5520(10) 0.2007(9) 0.073(3) Uani 1.000000 . N3 N 0.8407(16) 0.6299(9) 0.5918(9) 0.048(2) Uani 1.000000 . N4 N 0.6881(14) 0.4245(9) 0.4260(9) 0.044(2) Uani 1.000000 . O1 O 0.7447(16) 0.6036(8) 0.3919(9) 0.065(3) Uani 1.000000 . N2 N 0.8888(16) 0.6669(10) 0.6732(10) 0.050(3) Uani 1.000000 . N1 N 0.9490(15) 0.8341(9) 0.6830(9) 0.046(2) Uani 1.000000 . C8 C 0.8258(18) 0.5139(11) 0.6472(11) 0.048(3) Uani 1.000000 . H8 H 0.8530(18) 0.4726(11) 0.7271(11) 0.057(3) Uiso 1.000000 R C9 C 0.7697(17) 0.4481(11) 0.5906(10) 0.042(2) Uani 1.000000 . C18 C 0.7350(17) 0.4985(11) 0.4650(10) 0.043(3) Uani 1.000000 . C17 C 0.6756(16) 0.3020(11) 0.4989(11) 0.043(3) Uani 1.000000 . C11 C 0.7058(17) 0.2545(11) 0.6182(11) 0.044(3) Uani 1.000000 . C12 C 0.688(2) 0.1346(12) 0.6903(13) 0.056(3) Uani 1.000000 . H12 H 0.708(2) 0.1012(12) 0.7707(13) 0.067(4) Uiso 1.000000 R C13 C 0.642(2) 0.0672(12) 0.6435(13) 0.056(3) Uani 1.000000 . H13 H 0.627(2) -0.0123(12) 0.6918(13) 0.067(4) Uiso 1.000000 R C14 C 0.618(2) 0.1170(13) 0.5221(16) 0.062(4) Uani 1.000000 . H14 H 0.590(2) 0.0681(13) 0.4917(16) 0.075(5) Uiso 1.000000 R C15 C 0.6324(16) 0.2327(12) 0.4463(13) 0.048(3) Uani 1.000000 . C16 C 0.605(3) 0.2788(15) 0.3203(15) 0.072(5) Uani 1.000000 . H16a H 0.584(18) 0.215(2) 0.305(2) 0.107(7) Uiso 1.000000 GR H16b H 0.503(11) 0.336(9) 0.294(3) 0.107(7) Uiso 1.000000 GR H16c H 0.709(7) 0.316(10) 0.2796(18) 0.107(7) Uiso 1.000000 GR C10 C 0.7570(18) 0.3288(11) 0.6628(12) 0.049(3) Uani 1.000000 . H10 H 0.7827(18) 0.2966(11) 0.7425(12) 0.059(3) Uiso 1.000000 R C7 C 0.9051(18) 0.7811(11) 0.6197(11) 0.044(3) Uani 1.000000 . C1 C 0.9522(18) 0.7922(11) 0.8057(11) 0.046(3) Uani 1.000000 . C6 C 0.919(2) 0.6785(12) 0.8884(12) 0.055(3) Uani 1.000000 . H6 H 0.896(2) 0.6235(12) 0.8646(12) 0.066(4) Uiso 1.000000 R C5 C 0.920(2) 0.6463(14) 1.0077(13) 0.061(4) Uani 1.000000 . H5 H 0.898(2) 0.5699(14) 1.0633(13) 0.073(4) Uiso 1.000000 R C4 C 0.953(2) 0.7286(15) 1.0426(13) 0.065(4) Uani 1.000000 . H4 H 0.950(2) 0.7082(15) 1.1217(13) 0.078(5) Uiso 1.000000 R C3 C 0.992(2) 0.8394(14) 0.9619(14) 0.063(4) Uani 1.000000 . H3 H 1.017(2) 0.8933(14) 0.9864(14) 0.076(5) Uiso 1.000000 R C2 C 0.9922(19) 0.8727(12) 0.8421(12) 0.051(3) Uani 1.000000 . H2 H 1.0192(19) 0.9483(12) 0.7874(12) 0.061(4) Uiso 1.000000 R C19 C 0.549(2) 0.6597(14) 0.1520(13) 0.061(4) Uani 1.000000 . H19 H 0.594(2) 0.6955(14) 0.1922(13) 0.074(4) Uiso 1.000000 R N5 N 0.4805(19) 0.7284(13) 0.0451(12) 0.069(4) Uani 1.000000 . C20 C 0.485(3) 0.856(2) -0.005(2) 0.115(9) Uani 1.000000 . H20a H 0.53(3) 0.873(2) 0.053(6) 0.173(13) Uiso 1.000000 GR H20b H 0.56(2) 0.885(3) -0.072(11) 0.173(13) Uiso 1.000000 GR H20c H 0.366(5) 0.893(3) -0.027(17) 0.173(13) Uiso 1.000000 GR C21 C 0.421(3) 0.674(2) -0.0218(18) 0.102(7) Uani 1.000000 . H21a H 0.479(19) 0.596(6) 0.008(10) 0.153(11) Uiso 1.000000 GR H21b H 0.294(5) 0.669(15) -0.015(13) 0.153(11) Uiso 1.000000 GR H21c H 0.45(2) 0.721(9) -0.103(3) 0.153(11) Uiso 1.000000 GR H1 H 0.9799(15) 0.9049(9) 0.6418(9) 0.055(3) Uiso 1.000000 R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pd1 0.0468(6) 0.0378(5) 0.0351(5) -0.0013(3) -0.0023(3) -0.0205(4) S1 0.0630(19) 0.0434(16) 0.0429(16) -0.0103(14) 0.0001(14) -0.0244(13) Cl1 0.099(3) 0.0515(18) 0.0384(16) -0.0169(18) -0.0059(16) -0.0189(14) O2 0.102(9) 0.066(7) 0.050(6) -0.016(6) -0.012(6) -0.025(5) N3 0.061(7) 0.045(6) 0.043(6) -0.012(5) -0.009(5) -0.022(5) N4 0.051(6) 0.039(5) 0.045(6) -0.004(4) -0.004(4) -0.023(4) O1 0.100(8) 0.045(5) 0.050(5) -0.027(5) -0.015(5) -0.020(4) N2 0.060(7) 0.049(6) 0.060(7) -0.003(5) -0.000(5) -0.043(6) N1 0.064(7) 0.041(5) 0.037(5) -0.010(5) 0.002(5) -0.021(4) C8 0.061(8) 0.036(6) 0.045(7) 0.001(5) -0.010(6) -0.019(5) C9 0.048(6) 0.045(6) 0.036(6) 0.005(5) -0.000(5) -0.023(5) C18 0.052(7) 0.047(6) 0.031(5) -0.006(5) -0.005(5) -0.018(5) C17 0.043(6) 0.040(6) 0.050(7) -0.001(5) -0.005(5) -0.024(5) C11 0.049(7) 0.039(6) 0.046(6) -0.001(5) -0.000(5) -0.021(5) C12 0.061(8) 0.039(6) 0.056(8) -0.003(6) -0.001(6) -0.014(6) C13 0.061(8) 0.041(7) 0.058(8) -0.007(6) 0.005(6) -0.018(6) C14 0.055(8) 0.056(8) 0.094(12) -0.008(7) -0.005(8) -0.049(9) C15 0.039(6) 0.054(7) 0.070(9) -0.008(5) 0.003(6) -0.042(7) C16 0.091(12) 0.066(10) 0.077(11) 0.001(8) -0.030(9) -0.050(9) C10 0.055(7) 0.045(7) 0.049(7) -0.004(6) -0.000(6) -0.023(6) C7 0.053(7) 0.047(6) 0.039(6) -0.009(5) -0.001(5) -0.024(5) C1 0.051(7) 0.050(7) 0.046(7) -0.009(5) 0.003(5) -0.030(6) C6 0.076(9) 0.045(7) 0.048(7) -0.007(6) -0.001(6) -0.026(6) C5 0.079(10) 0.054(8) 0.046(7) 0.001(7) -0.001(7) -0.022(6) C4 0.082(11) 0.079(10) 0.039(7) -0.004(8) -0.005(7) -0.032(7) C3 0.082(10) 0.062(9) 0.058(9) 0.003(8) -0.018(7) -0.038(7) C2 0.065(8) 0.048(7) 0.051(7) -0.003(6) -0.001(6) -0.032(6) C19 0.074(10) 0.065(9) 0.049(8) -0.015(8) 0.003(7) -0.029(7) N5 0.064(8) 0.077(9) 0.057(8) 0.002(7) -0.008(6) -0.025(7) C20 0.100(16) 0.097(16) 0.096(17) -0.018(13) -0.022(13) -0.001(13) C21 0.096(15) 0.16(2) 0.076(13) 0.019(14) -0.022(11) -0.076(15) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source _atom_type_scat_dispersion_source C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.215599998832 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940 47.77840 -9.55739974976 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.0030380000826 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.250800013542 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.5290002823 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.866900026798 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520 76.89860 5.26593017578 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2' 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 Cl1 Pd1 S1 92.96(12) . . ? N3 Pd1 S1 84.6(3) . . ? N3 Pd1 Cl1 176.7(3) . . ? O1 Pd1 S1 176.2(3) . . ? O1 Pd1 Cl1 89.8(3) . . ? O1 Pd1 N3 92.8(4) . . ? C7 S1 Pd1 96.4(4) . . ? N2 N3 Pd1 123.6(8) . . ? C8 N3 Pd1 126.6(8) . . ? C8 N3 N2 109.7(10) . . ? C17 N4 C18 124.0(10) . . ? C18 O1 Pd1 126.7(8) . . ? C7 N2 N3 110.4(11) . . ? C1 N1 C7 130.6(11) . . ? H1 N1 C7 114.7(7) . . ? H1 N1 C1 114.7(6) . . ? H8 C8 N3 118.0(7) . . ? C9 C8 N3 124.1(11) . . ? C9 C8 H8 118.0(7) . . ? C18 C9 C8 124.5(11) . . ? C10 C9 C8 115.9(11) . . ? C10 C9 C18 119.5(11) . . ? O1 C18 N4 117.8(11) . . ? C9 C18 N4 117.0(11) . . ? C9 C18 O1 125.1(11) . . ? C11 C17 N4 118.9(10) . . ? C15 C17 N4 118.6(11) . . ? C15 C17 C11 122.6(12) . . ? C12 C11 C17 118.9(12) . . ? C10 C11 C17 118.9(11) . . ? C10 C11 C12 122.2(13) . . ? H12 C12 C11 120.0(8) . . ? C13 C12 C11 120.0(14) . . ? C13 C12 H12 120.0(9) . . ? H13 C13 C12 120.1(9) . . ? C14 C13 C12 119.8(13) . . ? C14 C13 H13 120.1(8) . . ? H14 C14 C13 118.2(8) . . ? C15 C14 C13 123.7(13) . . ? C15 C14 H14 118.2(9) . . ? C14 C15 C17 115.0(13) . . ? C16 C15 C17 124.3(12) . . ? C16 C15 C14 120.7(13) . . ? H16a C16 C15 109.5 . . ? H16b C16 C15 109.5 . . ? H16b C16 H16a 109.5 . . ? H16c C16 C15 109.5 . . ? H16c C16 H16a 109.5 . . ? H16c C16 H16b 109.5 . . ? C11 C10 C9 121.5(12) . . ? H10 C10 C9 119.2(7) . . ? H10 C10 C11 119.2(8) . . ? N2 C7 S1 124.9(9) . . ? N1 C7 S1 115.5(9) . . ? N1 C7 N2 119.6(11) . . ? C6 C1 N1 124.4(11) . . ? C2 C1 N1 116.1(11) . . ? C2 C1 C6 119.6(12) . . ? H6 C6 C1 119.9(7) . . ? C5 C6 C1 120.2(13) . . ? C5 C6 H6 119.9(8) . . ? H5 C5 C6 120.2(8) . . ? C4 C5 C6 119.7(14) . . ? C4 C5 H5 120.2(9) . . ? H4 C4 C5 119.8(9) . . ? C3 C4 C5 120.3(13) . . ? C3 C4 H4 119.8(9) . . ? H3 C3 C4 119.7(9) . . ? C2 C3 C4 120.6(13) . . ? C2 C3 H3 119.7(8) . . ? C3 C2 C1 119.5(13) . . ? H2 C2 C1 120.2(8) . . ? H2 C2 C3 120.2(8) . . ? H19 C19 O2 118.2(9) . . ? N5 C19 O2 123.6(15) . . ? N5 C19 H19 118.2(10) . . ? C20 N5 C19 118.3(16) . . ? C21 N5 C19 118.9(16) . . ? C21 N5 C20 122.5(17) . . ? H20a C20 N5 109.5 . . ? H20b C20 N5 109.5 . . ? H20b C20 H20a 109.5 . . ? H20c C20 N5 109.5 . . ? H20c C20 H20a 109.5 . . ? H20c C20 H20b 109.5 . . ? H21a C21 N5 109.5 . . ? H21b C21 N5 109.5 . . ? H21b C21 H21a 109.5 . . ? H21c C21 N5 109.5 . . ? H21c C21 H21a 109.5 . . ? H21c C21 H21b 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 Pd1 S1 2.223(3) . ? Pd1 Cl1 2.300(3) . ? Pd1 N3 1.944(11) . ? Pd1 O1 2.041(9) . ? S1 C7 1.749(13) . ? O2 C19 1.223(19) . ? N3 N2 1.416(13) . ? N3 C8 1.332(16) . ? N4 C18 1.350(15) . ? N4 C17 1.416(15) . ? O1 C18 1.239(15) . ? N2 C7 1.314(16) . ? N1 C7 1.357(15) . ? N1 C1 1.417(16) . ? N1 H1 0.8600 . ? C8 H8 0.9300 . ? C8 C9 1.454(16) . ? C9 C18 1.458(16) . ? C9 C10 1.381(18) . ? C17 C11 1.383(18) . ? C17 C15 1.420(16) . ? C11 C12 1.393(17) . ? C11 C10 1.417(17) . ? C12 H12 0.9300 . ? C12 C13 1.35(2) . ? C13 H13 0.9300 . ? C13 C14 1.40(2) . ? C14 H14 0.9300 . ? C14 C15 1.36(2) . ? C15 C16 1.46(2) . ? C16 H16a 0.9600 . ? C16 H16b 0.9600 . ? C16 H16c 0.9600 . ? C10 H10 0.9300 . ? C1 C6 1.385(18) . ? C1 C2 1.389(16) . ? C6 H6 0.9300 . ? C6 C5 1.399(19) . ? C5 H5 0.9300 . ? C5 C4 1.38(2) . ? C4 H4 0.9300 . ? C4 C3 1.36(2) . ? C3 H3 0.9300 . ? C3 C2 1.40(2) . ? C2 H2 0.9300 . ? C19 H19 0.9300 . ? C19 N5 1.33(2) . ? N5 C20 1.46(3) . ? N5 C21 1.45(2) . ? C20 H20a 0.9600 . ? C20 H20b 0.9600 . ? C20 H20c 0.9600 . ? C21 H21a 0.9600 . ? C21 H21b 0.9600 . ? C21 H21c 0.9600 . ?