#------------------------------------------------------------------------------ #$Date: 2026-03-04 22:07:56 +0000 (Wed, 04 Mar 2026) $ #$Revision: 304790 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064333.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_7064333 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 'C13 H13 Cl N4 O Pd S, C3 H7 N O' _chemical_formula_sum 'C16 H20 Cl N5 O2 Pd S' _chemical_formula_weight 488.304 _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 2024-01-13 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-01-13 deposited with the CCDC. 2025-12-22 downloaded from the CCDC. ; _cell_angle_alpha 69.710(1) _cell_angle_beta 68.738(1) _cell_angle_gamma 89.247(1) _cell_formula_units_Z 2 _cell_length_a 8.6492(3) _cell_length_b 10.9746(4) _cell_length_c 11.5173(4) _cell_measurement_reflns_used 9907 _cell_measurement_temperature 273 _cell_measurement_theta_max 27.124 _cell_measurement_theta_min 2.998 _cell_volume 947.64(6) _computing_cell_refinement 'SAINT V8.40A (Bruker, 2019)' _computing_data_reduction 'SAINT V8.40A (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'olex2.refine 1.5 (Bourhis et al., 2015)' _computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)' _diffrn_ambient_temperature 273 _diffrn_measured_fraction_theta_full 0.9977 _diffrn_measured_fraction_theta_max 0.9957 _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 0.0632 _diffrn_reflns_av_unetI/netI 0.0338 _diffrn_reflns_Laue_measured_fraction_full 0.9977 _diffrn_reflns_Laue_measured_fraction_max 0.9957 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 28425 _diffrn_reflns_point_group_measured_fraction_full 0.9977 _diffrn_reflns_point_group_measured_fraction_max 0.9957 _diffrn_reflns_theta_full 25.2417 _diffrn_reflns_theta_max 27.16 _diffrn_reflns_theta_min 2.04 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.252 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.5955 _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1378 before and 0.0747 after correction. The Ratio of minimum to maximum transmission is 0.7988. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.711 _exptl_crystal_description needle _exptl_crystal_F_000 490.816 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.065 _exptl_crystal_size_min 0.065 _refine_diff_density_max 0.4541 _refine_diff_density_min -0.6020 _refine_diff_density_rms 0.0751 _refine_ls_d_res_high 0.7785 _refine_ls_d_res_low 9.9843 _refine_ls_goodness_of_fit_ref 1.0563 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 32 _refine_ls_number_parameters 239 _refine_ls_number_reflns 4184 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0563 _refine_ls_R_factor_all 0.0301 _refine_ls_R_factor_gt 0.0253 _refine_ls_shift/su_max -0.0003 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.3634P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0656 _refine_ls_wR_factor_ref 0.0683 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 11 _reflns_limit_h_min -10 _reflns_limit_k_max 14 _reflns_limit_k_min -13 _reflns_limit_l_max 14 _reflns_limit_l_min 0 _reflns_number_gt 3801 _reflns_number_total 4184 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL mo_GP8MODM_0m_a.res in P-1 CELL 0.71073 8.6492 10.9746 11.5173 69.71 68.738 89.247 ZERR 2 0.0003 0.0004 0.0004 0.001 0.001 0.001 LATT 1 SFAC C H N O S Cl Pd UNIT 32 40 10 4 2 2 2 L.S. 4 PLAN -5 0 0 SIZE 0.065 0.065 0.07 TEMP -0.15 CONF ACTA FMAP 2 HTAB BOND $H MORE -1 WGHT 0.02926 0.363449 FVAR 0.649866 REM REM REM Pd1 7 0.28570 0.37816 0.75222 11.00000 0.03091 0.04046 0.04336 = -0.01560 -0.02064 0.00940 Cl1 6 0.44553 0.28032 0.87303 11.00000 0.04135 0.05125 0.06964 = -0.01087 -0.03558 0.00959 S1 5 0.09177 0.20515 0.86889 11.00000 0.03859 0.04390 0.05304 = -0.01224 -0.02762 0.00644 O1 4 0.46323 0.54129 0.64184 11.00000 0.03886 0.04625 0.05473 = -0.00783 -0.02614 0.00362 O2 4 0.78561 0.69000 0.64308 11.00000 0.05940 0.06445 0.07096 = -0.00720 -0.03661 0.00122 N2 3 0.13361 0.45131 0.65935 11.00000 0.03306 0.04594 0.04260 = -0.01718 -0.01961 0.00694 N3 3 -0.01532 0.37795 0.68917 11.00000 0.03734 0.05064 0.05371 = -0.01428 -0.02753 0.00635 N4 3 -0.18886 0.18929 0.82736 11.00000 0.03915 0.05246 0.06155 = -0.01477 -0.02875 0.00579 AFIX 43 H4 2 -0.25585 0.21971 0.78749 11.00000 -1.20000 AFIX 0 N1 3 0.56588 0.74707 0.50550 11.00000 0.03709 0.04569 0.04233 = -0.01519 -0.01656 0.00655 AFIX 43 H1 2 0.65205 0.73408 0.52662 11.00000 -1.20000 AFIX 0 C1 1 -0.04354 0.26430 0.78752 11.00000 0.03438 0.04762 0.04520 = -0.02112 -0.02071 0.01103 C2 1 -0.23982 0.06086 0.93284 11.00000 0.04610 0.05775 0.05974 = -0.01212 -0.02221 -0.00212 AFIX 137 H2a 2 -0.16790 0.00053 0.90478 11.00000 -1.50000 H2b 2 -0.23212 0.06573 1.01224 11.00000 -1.50000 H2c 2 -0.35322 0.03118 0.95145 11.00000 -1.50000 AFIX 0 C3 1 0.16009 0.56741 0.57043 11.00000 0.04054 0.05315 0.04504 = -0.01548 -0.02565 0.01010 AFIX 43 H3 2 0.08042 0.58979 0.53253 11.00000 -1.20000 AFIX 0 C4 1 0.29888 0.66636 0.52308 11.00000 0.03927 0.04759 0.03982 = -0.01646 -0.01906 0.00957 C13 1 0.44356 0.64553 0.56096 11.00000 0.03724 0.04338 0.04015 = -0.01584 -0.01786 0.00951 C12 1 0.56479 0.87106 0.41705 11.00000 0.04624 0.04248 0.03394 = -0.01749 -0.01150 0.00867 C6 1 0.42376 0.89302 0.38381 11.00000 0.05236 0.04608 0.03527 = -0.01449 -0.01743 0.01204 C7 1 0.41455 1.01916 0.29768 11.00000 0.06376 0.05310 0.04788 = -0.01311 -0.02574 0.01580 AFIX 43 H7 2 0.32070 1.03564 0.27608 11.00000 -1.20000 AFIX 0 C8 1 0.54388 1.11579 0.24694 11.00000 0.08221 0.04369 0.05303 = -0.00514 -0.02085 0.00725 AFIX 43 H8 2 0.53791 1.19885 0.19092 11.00000 -1.20000 AFIX 0 C9 1 0.68497 1.09165 0.27795 11.00000 0.06653 0.04581 0.05009 = -0.01135 -0.01419 0.00062 AFIX 43 H9 2 0.77255 1.15919 0.24033 11.00000 -1.20000 AFIX 0 C10 1 0.70049 0.96987 0.36347 11.00000 0.04789 0.04923 0.04030 = -0.02027 -0.00877 0.00303 C11 1 0.85529 0.94841 0.39243 11.00000 0.04803 0.05392 0.06213 = -0.01712 -0.01376 -0.00302 AFIX 137 H11a 2 0.82778 0.92644 0.48648 11.00000 -1.50000 H11b 2 0.90416 0.87804 0.36677 11.00000 -1.50000 H11c 2 0.93365 1.02694 0.34268 11.00000 -1.50000 AFIX 0 C5 1 0.29422 0.78850 0.43911 11.00000 0.04756 0.05374 0.04132 = -0.01592 -0.02386 0.01307 AFIX 43 H5 2 0.20047 0.80361 0.41717 11.00000 -1.20000 AFIX 0 C14 1 0.73927 0.59413 0.74818 11.00000 0.04327 0.05248 0.06663 = -0.01720 -0.02724 0.00434 AFIX 43 H14 2 0.66241 0.52869 0.75885 11.00000 -1.20000 AFIX 0 N5 3 0.79048 0.57687 0.84748 11.00000 0.05239 0.05242 0.05732 = -0.02048 -0.02493 0.00253 C15 1 0.91309 0.67340 0.83571 11.00000 0.06993 0.09679 0.07665 = -0.03686 -0.02964 -0.01783 AFIX 137 H15a 2 0.94347 0.74413 0.75073 11.00000 -1.50000 H15b 2 0.86655 0.70654 0.90643 11.00000 -1.50000 H15c 2 1.01065 0.63360 0.84217 11.00000 -1.50000 AFIX 0 C16 1 0.73383 0.45937 0.96673 11.00000 0.08005 0.06138 0.05976 = -0.01823 -0.03276 0.00507 AFIX 137 H16a 2 0.64880 0.40619 0.96414 11.00000 -1.50000 H16b 2 0.82632 0.41111 0.97085 11.00000 -1.50000 H16c 2 0.68876 0.48276 1.04439 11.00000 -1.50000 AFIX 0 HKLF 4 END Q1 1 0.2 0.4 0.825 11 0.05 0.45 Q2 1 0.166667 0.3 0.825 11 0.05 0.44 Q3 1 0.5 0.4 0.725 11 0.05 0.44 REM The information below was added by Olex2. REM REM R1 = 0.0253 for 3801 Fo > 4sig(Fo) and 0.0301 for all 4184 data REM 239 parameters refined using 0 restraints REM Highest difference peak 0.4541, deepest hole -0.6020 REM Mean Shift 0.0000, Max Shift -0.0003. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0301 REM R1_gt = 0.0253 REM wR_ref = 0.0683 REM GOOF = 1.0563 REM Shift_max = -0.0003 REM Shift_mean = 0.0000 REM Reflections_all = 4184 REM Reflections_gt = 3801 REM Parameters = 239 REM Hole = -0.6020 REM Peak = 0.4541 REM Flack = n/a ; _cod_data_source_file d5nj02138c2.cif _cod_data_source_block mo_GP8MODM_0m_a _cod_database_code 7064333 _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: N4(H4), N1(H1), C3(H3), C7(H7), C8(H8), C9(H9), C5(H5), C14(H14) 2.b Idealised Me refined as rotating group: C2(H2a,H2b,H2c), C11(H11a,H11b,H11c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c) ; _iucr_refine_fcf_details ; data_mo_GP8MODM_0m_a_CCDC1 _computing_structure_refinement 'olex2.refine 1.5 (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 8.6492(3) _cell_length_b 10.9746(4) _cell_length_c 11.5173(4) _cell_angle_alpha 69.710(1) _cell_angle_beta 68.738(1) _cell_angle_gamma 89.247(1) _cell_volume 947.64(6) 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 -10 1 1 18.887 31.272 16.648 11.951 o -10 2 1 45.202 44.620 10.321 27.424 o -10 3 1 152.136 174.016 13.890 12.536 o -9 -3 1 222.820 243.251 15.922 8.944 o -9 -2 1 248.777 260.221 13.126 10.723 o -9 -2 2 24.942 26.148 5.562 83.971 o -9 -1 1 63.576 74.267 6.099 52.206 o -9 -1 2 279.432 303.837 23.772 4.616 o -9 0 1 99.141 99.580 5.260 47.341 o -9 0 2 356.619 383.775 14.651 7.397 o -9 0 3 51.384 56.082 6.931 49.048 o -9 1 1 225.547 235.941 9.281 15.950 o -9 1 2 0.465 6.132 3.764 227.400 o -9 1 3 326.468 355.441 26.325 3.748 o -9 2 1 84.578 70.265 13.325 16.121 o -9 2 2 99.008 96.985 21.547 6.724 o -9 2 3 62.022 72.913 7.569 40.282 o -9 3 1 52.206 54.553 8.169 38.663 o -9 3 2 27.200 30.117 4.985 95.543 o -9 3 3 3.475 -1.724 4.184 186.253 o -9 4 1 8.374 1.426 8.406 46.887 o -9 4 2 38.130 38.398 5.683 72.047 o -9 4 3 0.848 -1.786 5.024 134.307 o -9 5 1 391.148 426.197 19.017 5.282 o -9 5 2 78.674 65.773 7.361 39.761 o -9 5 3 50.484 48.067 8.998 33.795 o -9 6 1 464.428 476.102 21.042 4.268 o -9 6 2 16.635 15.633 3.471 187.797 o -9 7 1 12.993 10.492 3.398 212.357 o -8 -6 1 13.855 8.100 8.360 45.967 o -8 -5 1 40.209 32.534 7.653 46.519 o -8 -5 2 9.789 5.920 5.683 96.420 o -8 -4 1 147.215 149.585 9.966 19.884 o -8 -4 2 0.014 40.845 36.165 2.603 o -8 -3 1 373.623 397.582 24.712 3.910 o -8 -3 2 81.524 82.545 7.959 34.576 o -8 -3 3 11.393 62.746 37.923 2.358 o -8 -2 1 23.325 30.158 6.100 72.599 o -8 -2 2 568.729 584.281 22.986 3.354 o -8 -2 3 5.822 83.111 33.904 2.942 o -8 -2 4 86.278 77.461 8.088 33.620 o -8 -1 1 793.448 805.921 23.972 2.425 o -8 -1 2 424.844 461.146 16.322 5.806 o -8 -1 3 374.833 377.947 25.630 3.737 o -8 -1 4 215.708 215.379 29.802 3.396 o -8 0 1 142.447 157.792 6.609 29.475 o -8 0 2 50.237 68.064 3.899 89.186 o -8 0 3 574.723 665.103 66.262 0.694 o -8 0 4 0.383 -1.305 4.818 146.632 o -8 0 5 155.955 169.069 12.711 14.130 o -8 1 1 51.415 57.606 3.400 102.181 o -8 1 2 249.772 265.515 18.496 6.968 o -8 1 3 105.289 108.346 8.707 27.533 o -8 1 4 275.005 310.298 25.557 4.128 o -8 1 5 110.389 125.481 10.334 21.340 o -8 2 1 10.462 12.691 3.636 196.428 o -8 2 2 452.028 459.231 18.502 4.994 o -8 2 3 251.262 247.812 13.812 10.195 o -8 2 4 77.830 79.770 7.507 37.911 o -8 2 5 5.313 -1.305 14.730 15.657 o -8 3 1 137.658 147.975 8.870 23.250 o -8 3 2 173.167 170.645 9.327 19.524 o -8 3 3 137.716 141.644 9.589 21.490 o -8 3 4 76.303 88.625 13.664 15.432 o -8 3 5 68.361 66.596 7.234 42.245 o -8 4 1 584.472 605.902 32.063 2.215 o -8 4 2 34.043 37.905 5.272 81.948 o -8 4 3 324.068 351.296 16.632 6.936 o -8 4 4 21.924 19.981 4.466 121.775 o -8 4 5 358.169 358.287 38.908 1.949 o -8 5 1 235.121 256.043 16.812 8.122 o -8 5 2 170.465 187.631 12.305 14.120 o -8 5 3 293.347 308.025 18.166 6.642 o -8 5 4 105.001 114.482 8.652 27.520 o -8 5 5 156.604 169.273 10.964 17.020 o -8 6 1 1.243 0.082 1.618 1166.690 o -8 6 2 251.284 253.039 10.595 13.241 o -8 6 3 27.273 27.346 3.637 143.678 o -8 6 4 247.927 256.249 15.984 8.535 o -8 6 5 3.554 6.638 4.778 139.420 o -8 7 1 71.384 76.147 4.236 69.716 o -8 7 2 67.883 72.919 4.784 65.331 o -8 7 3 76.366 78.571 4.929 59.531 o -8 7 4 54.096 46.938 3.851 95.159 o -8 8 1 307.069 326.836 11.431 10.391 o -8 8 2 23.597 25.540 4.340 121.388 o -8 8 3 128.102 130.793 6.961 31.185 o -8 9 1 252.148 243.382 9.135 15.042 o -8 9 2 120.096 130.927 8.267 27.035 o -7 -7 1 81.441 80.901 14.527 13.880 o -7 -6 1 12.020 15.629 4.430 139.044 o -7 -6 2 57.766 60.967 6.654 49.807 o -7 -5 1 66.361 52.033 5.332 63.219 o -7 -5 2 63.252 53.137 6.759 48.460 o -7 -5 3 0.686 -3.141 5.540 110.755 o -7 -4 1 13.501 16.574 3.466 195.583 o -7 -4 2 237.087 233.216 14.863 9.649 o -7 -4 3 16.926 52.203 23.474 6.080 o -7 -4 4 61.590 73.691 7.288 42.373 o -7 -3 1 651.218 629.166 23.649 2.976 o -7 -3 2 354.504 360.480 14.419 7.658 o -7 -3 3 33.644 36.720 4.077 112.973 o -7 -3 4 115.518 116.221 10.033 22.162 o -7 -3 5 48.116 37.687 5.618 69.055 o -7 -2 1 789.595 780.943 25.261 2.351 o -7 -2 2 2.300 5.068 2.068 626.167 o -7 -2 3 352.670 352.899 14.812 7.525 o -7 -2 4 0.152 -1.963 4.531 166.167 o -7 -2 5 80.472 82.623 13.705 15.326 o -7 -1 1 601.953 583.604 17.578 4.120 o -7 -1 2 235.331 255.417 9.679 14.744 o -7 -1 3 153.256 156.078 7.845 24.777 o -7 -1 4 285.075 289.345 20.998 5.554 o -7 -1 5 19.561 21.916 18.425 9.842 o -7 -1 6 23.284 16.085 8.271 44.751 o -7 0 1 292.619 279.539 9.999 12.388 o -7 0 2 176.380 179.796 7.085 24.118 o -7 0 3 0.084 3.623 4.089 198.903 o -7 0 4 264.761 274.305 17.384 7.413 o -7 0 5 8.574 15.470 5.458 100.970 o -7 0 6 189.687 224.132 23.905 5.032 o -7 1 1 528.253 525.413 17.337 4.680 o -7 1 2 408.418 413.004 15.915 6.258 o -7 1 3 22.577 25.135 4.047 134.755 o -7 1 4 366.103 389.265 31.376 2.756 o -7 1 5 87.398 95.114 7.774 34.156 o -7 1 6 78.006 62.667 12.884 17.346 o -7 2 1 2583.430 2463.210 62.939 0.328 o -7 2 2 204.676 214.328 11.507 13.951 o -7 2 3 1353.690 1453.700 54.887 0.662 o -7 2 4 26.420 24.605 6.545 64.746 o -7 2 5 34.277 33.009 5.053 88.044 o -7 2 6 3.399 -4.339 8.112 51.292 o -7 2 7 54.071 51.579 11.119 23.504 o -7 3 1 742.406 734.343 29.934 2.092 o -7 3 2 656.804 719.810 28.317 2.371 o -7 3 3 899.170 1007.030 39.474 1.291 o -7 3 4 133.823 149.863 8.816 23.587 o -7 3 5 110.045 126.890 22.124 6.294 o -7 3 6 0.154 2.575 4.102 198.932 o -7 3 7 83.225 68.215 8.030 34.820 o -7 4 1 134.807 133.651 8.956 23.644 o -7 4 2 957.980 896.457 50.342 0.942 o -7 4 3 0.757 13.066 6.910 68.986 o -7 4 4 1152.130 1318.780 70.226 0.516 o -7 4 5 58.677 58.359 5.946 57.366 o -7 4 6 310.909 307.435 23.384 4.609 o -7 4 7 9.452 5.531 9.772 34.690 o -7 5 1 97.556 93.296 4.215 56.378 o -7 5 2 74.075 70.681 5.218 58.627 o -7 5 3 677.393 651.020 27.766 2.447 o -7 5 4 417.684 426.696 19.283 5.054 o -7 5 5 287.780 275.273 18.729 6.538 o -7 5 6 261.939 269.340 24.697 4.462 o -7 5 7 26.530 26.282 5.448 85.677 o -7 6 1 180.218 192.242 6.978 23.617 o -7 6 2 1.560 1.269 1.713 985.149 o -7 6 3 328.317 324.441 12.491 9.327 o -7 6 4 14.214 17.096 2.829 249.130 o -7 6 5 514.474 516.673 20.241 4.147 o -7 6 6 14.454 8.813 3.379 211.935 o -7 6 7 267.562 264.770 24.273 4.576 o -7 7 1 341.721 358.491 12.178 9.046 o -7 7 2 1.388 0.309 1.677 1071.910 o -7 7 3 115.878 119.575 5.866 38.522 o -7 7 4 67.900 61.194 3.962 79.011 o -7 7 5 107.988 104.869 6.045 40.112 o -7 7 6 118.359 126.745 10.994 19.258 o -7 8 1 52.677 49.267 3.006 113.749 o -7 8 2 219.133 240.082 9.965 15.171 o -7 8 3 33.193 26.106 2.902 167.184 o -7 8 4 64.717 67.616 5.318 61.201 o -7 8 5 1.360 -0.215 3.106 342.472 o -7 8 6 130.797 133.109 8.793 24.421 o -7 9 1 66.201 84.201 5.413 56.956 o -7 9 2 515.961 528.743 19.851 4.194 o -7 9 3 22.231 27.472 3.725 148.047 o -7 9 4 82.069 90.094 7.724 35.376 o -7 9 5 17.928 18.443 6.393 71.601 o -7 10 1 259.883 268.935 10.240 13.166 o -7 10 2 73.451 54.009 7.662 39.334 o -7 10 3 478.061 472.474 21.279 4.168 o -7 10 4 4.657 -0.100 6.393 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o 10 -5 5 67.899 56.690 4.067 78.774 o 10 -4 0 145.221 158.738 14.427 12.129 o 10 -4 1 465.141 492.159 18.605 4.807 o 10 -4 2 278.717 284.193 11.448 11.377 o 10 -4 3 87.288 87.523 5.001 53.996 o 10 -4 4 160.716 150.287 8.175 23.547 o 10 -4 5 71.330 66.658 7.561 39.417 o 10 -4 6 0.279 -2.255 1.783 1052.210 o 10 -4 7 150.529 139.622 6.585 29.660 o 10 -3 0 37.421 34.491 4.009 112.222 o 10 -3 1 602.784 594.129 25.561 2.898 o 10 -3 2 25.222 24.352 3.202 172.192 o 10 -3 3 1002.120 979.337 31.437 1.556 o 10 -3 4 0.513 -0.013 2.262 651.929 o 10 -3 5 304.013 320.723 17.928 6.623 o 10 -3 6 4.643 1.393 7.340 61.931 o 10 -3 7 117.486 96.238 5.764 40.788 o 10 -3 8 6.001 5.402 2.985 309.302 o 10 -2 0 109.788 127.760 8.531 27.052 o 10 -2 1 91.868 82.019 8.071 32.845 o 10 -2 2 584.811 597.380 25.801 2.904 o 10 -2 3 333.989 331.678 15.346 7.567 o 10 -2 4 600.386 648.423 33.867 2.015 o 10 -2 5 349.027 359.144 19.872 5.431 o 10 -2 6 163.885 180.490 11.190 16.170 o 10 -2 7 134.022 120.861 8.524 25.473 o 10 -2 8 120.569 122.963 6.862 32.922 o 10 -2 9 71.721 66.435 6.370 48.685 o 10 -1 0 139.721 141.808 6.997 29.242 o 10 -1 1 0.655 -0.054 3.663 251.738 o 10 -1 2 409.766 407.333 16.562 6.037 o 10 -1 3 4.492 2.427 2.558 430.505 o 10 -1 4 593.096 594.324 21.903 3.428 o 10 -1 5 0.065 1.222 2.841 414.882 o 10 -1 6 625.328 605.048 25.921 2.791 o 10 -1 7 3.235 9.655 2.958 318.502 o 10 -1 8 404.731 394.695 21.718 4.524 o 10 -1 9 7.297 7.977 2.596 358.815 o 10 0 0 53.225 50.861 4.232 86.919 o 10 0 1 192.004 205.188 10.303 16.231 o 10 0 2 159.589 173.043 20.888 6.585 o 10 0 3 160.560 163.970 8.776 21.608 o 10 0 4 131.510 113.993 6.929 31.878 o 10 0 5 216.032 233.041 14.016 10.710 o 10 0 6 59.521 62.706 6.000 55.883 o 10 0 7 344.237 357.115 19.798 5.489 o 10 0 8 185.922 182.653 11.563 14.850 o 10 0 9 360.940 354.550 16.221 6.784 o 10 0 10 171.286 146.120 7.811 23.911 o 10 1 0 14.842 9.590 4.807 122.018 o 10 1 1 293.371 324.359 14.963 8.271 o 10 1 2 67.366 73.561 19.850 8.072 o 10 1 3 343.055 344.913 15.620 7.271 o 10 1 4 25.561 29.347 8.262 43.464 o 10 1 5 445.168 451.550 21.661 4.256 o 10 1 6 12.137 9.813 3.037 253.787 o 10 1 7 179.639 163.588 14.207 11.737 o 10 1 8 28.084 31.582 4.416 110.742 o 10 1 9 430.911 378.569 29.124 2.985 o 10 1 10 6.032 9.898 2.195 454.310 o 10 2 1 33.280 25.027 4.764 98.807 o 10 2 2 340.906 343.400 22.938 4.555 o 10 2 3 135.405 145.917 17.950 8.781 o 10 2 4 299.446 302.455 13.565 9.225 o 10 2 5 628.066 608.995 31.396 2.215 o 10 2 6 135.524 157.843 10.104 19.922 o 10 2 7 150.473 139.878 9.672 20.658 o 10 2 8 67.827 69.217 6.656 46.740 o 10 2 9 4.883 1.894 4.025 193.864 o 10 2 10 291.486 274.332 11.124 11.487 o 10 3 1 14.659 12.076 4.353 141.643 o 10 3 2 165.964 169.147 11.193 16.285 o 10 3 3 52.138 59.451 12.162 20.067 o 10 3 4 563.742 575.354 27.179 2.799 o 10 3 5 4.042 8.184 9.745 35.246 o 10 3 6 424.156 420.599 27.016 3.296 o 10 3 7 288.613 290.684 16.979 7.348 o 10 3 8 178.566 181.055 11.663 14.939 o 10 3 10 75.550 78.252 7.316 39.597 o 10 4 2 29.570 33.104 5.182 87.991 o 10 4 3 153.453 179.289 11.591 15.841 o 10 4 4 34.518 31.805 5.398 80.758 o 10 4 5 404.132 396.893 17.476 5.797 o 10 4 6 301.524 309.679 16.902 7.187 o 10 4 7 55.615 52.746 7.814 40.939 o 10 4 8 533.782 514.919 29.532 2.625 o 10 4 9 8.555 16.101 6.156 81.315 o 10 4 10 26.507 15.396 8.287 44.147 o 10 5 4 50.220 45.788 5.569 67.319 o 10 5 5 214.655 192.024 12.089 13.239 o 10 5 6 26.105 35.504 5.065 92.328 o 10 5 7 591.695 560.674 40.852 1.575 o 10 5 8 7.220 12.577 5.431 104.058 o 10 5 9 156.136 167.628 11.614 15.901 o 10 6 6 196.266 206.152 13.776 11.530 o 10 6 7 129.667 140.325 12.313 15.880 o 10 6 8 275.680 281.895 17.759 7.085 o 11 -1 4 4.781 1.591 3.459 256.451 o 11 -1 5 33.524 23.784 4.157 117.559 o 11 -1 6 33.968 30.364 4.728 97.131 o 11 0 4 30.460 37.048 5.432 80.822 o 11 0 5 124.908 117.644 10.049 21.585 o 11 0 6 6.714 2.260 3.278 269.773 o 11 0 7 16.184 26.165 26.287 4.893 o 11 1 4 246.883 216.041 42.193 1.785 o 11 1 5 256.722 256.469 14.408 9.567 o 11 1 6 82.543 12.665 28.714 4.025 o 11 1 7 7.396 5.491 3.381 245.363 o 11 2 6 380.642 374.432 19.318 5.395 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 0.285702(19) 0.378161(15) 0.752222(16) 0.03628(7) Uani 1.000000 . Cl1 Cl 0.44553(7) 0.28032(6) 0.87303(7) 0.05302(16) Uani 1.000000 . S1 S 0.09177(7) 0.20515(6) 0.86889(6) 0.04372(14) Uani 1.000000 . O1 O 0.4632(2) 0.54129(16) 0.64184(17) 0.0472(4) Uani 1.000000 . O2 O 0.7856(3) 0.6900(2) 0.6431(2) 0.0664(5) Uani 1.000000 . N2 N 0.1336(2) 0.45131(19) 0.65935(19) 0.0387(4) Uani 1.000000 . N3 N -0.0153(2) 0.3779(2) 0.6892(2) 0.0456(5) Uani 1.000000 . N4 N -0.1889(3) 0.1893(2) 0.8274(2) 0.0499(5) Uani 1.000000 . H4 H -0.2558(3) 0.2197(2) 0.7875(2) 0.0599(6) Uiso 1.000000 R N1 N 0.5659(2) 0.74707(19) 0.50550(18) 0.0416(4) Uani 1.000000 . H1 H 0.6521(2) 0.73408(19) 0.52662(18) 0.0499(5) Uiso 1.000000 R C1 C -0.0435(3) 0.2643(2) 0.7875(2) 0.0396(5) Uani 1.000000 . C2 C -0.2398(3) 0.0609(3) 0.9328(3) 0.0565(7) Uani 1.000000 . H2a H -0.1679(17) 0.0005(5) 0.9048(9) 0.0848(10) Uiso 1.000000 GR H2b H -0.232(2) 0.0657(5) 1.0122(7) 0.0848(10) Uiso 1.000000 GR H2c H -0.3532(9) 0.0312(9) 0.9514(15) 0.0848(10) Uiso 1.000000 GR C3 C 0.1601(3) 0.5674(2) 0.5704(2) 0.0442(5) Uani 1.000000 . H3 H 0.0804(3) 0.5898(2) 0.5325(2) 0.0530(6) Uiso 1.000000 R C4 C 0.2989(3) 0.6664(2) 0.5231(2) 0.0410(5) Uani 1.000000 . C13 C 0.4436(3) 0.6455(2) 0.5610(2) 0.0392(5) Uani 1.000000 . C12 C 0.5648(3) 0.8711(2) 0.4171(2) 0.0411(5) Uani 1.000000 . C6 C 0.4238(3) 0.8930(2) 0.3838(2) 0.0445(5) Uani 1.000000 . C7 C 0.4146(4) 1.0192(3) 0.2977(3) 0.0552(6) Uani 1.000000 . H7 H 0.3207(4) 1.0356(3) 0.2761(3) 0.0663(8) Uiso 1.000000 R C8 C 0.5439(4) 1.1158(3) 0.2469(3) 0.0647(8) Uani 1.000000 . H8 H 0.5379(4) 1.1989(3) 0.1909(3) 0.0777(9) Uiso 1.000000 R C9 C 0.6850(4) 1.0916(3) 0.2780(3) 0.0583(7) Uani 1.000000 . H9 H 0.7725(4) 1.1592(3) 0.2403(3) 0.0700(8) Uiso 1.000000 R C10 C 0.7005(3) 0.9699(2) 0.3635(2) 0.0471(5) Uani 1.000000 . C11 C 0.8553(3) 0.9484(3) 0.3924(3) 0.0580(7) Uani 1.000000 . H11a H 0.8278(5) 0.926(2) 0.4865(4) 0.0870(10) Uiso 1.000000 GR H11b H 0.9042(14) 0.8780(14) 0.3668(19) 0.0870(10) Uiso 1.000000 GR H11c H 0.9337(11) 1.0269(7) 0.3427(16) 0.0870(10) Uiso 1.000000 GR C5 C 0.2942(3) 0.7885(2) 0.4391(2) 0.0460(5) Uani 1.000000 . H5 H 0.2005(3) 0.8036(2) 0.4172(2) 0.0552(6) Uiso 1.000000 R C14 C 0.7393(3) 0.5941(3) 0.7482(3) 0.0536(6) Uani 1.000000 . H14 H 0.6624(3) 0.5287(3) 0.7588(3) 0.0643(7) Uiso 1.000000 R N5 N 0.7905(3) 0.5769(2) 0.8475(2) 0.0527(5) Uani 1.000000 . C15 C 0.9131(4) 0.6734(4) 0.8357(4) 0.0789(10) Uani 1.000000 . H15a H 0.943(3) 0.7441(13) 0.7507(12) 0.1183(15) Uiso 1.000000 GR H15b H 0.8666(12) 0.707(2) 0.9064(17) 0.1183(15) Uiso 1.000000 GR H15c H 1.0106(14) 0.6336(7) 0.842(3) 0.1183(15) Uiso 1.000000 GR C16 C 0.7338(4) 0.4594(3) 0.9667(3) 0.0663(8) Uani 1.000000 . H16a H 0.649(2) 0.4062(11) 0.9641(11) 0.0995(12) Uiso 1.000000 GR H16b H 0.8263(7) 0.4111(12) 0.9709(12) 0.0995(12) Uiso 1.000000 GR H16c H 0.689(3) 0.4828(3) 1.0444(3) 0.0995(12) Uiso 1.000000 GR 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 0.03091(10) 0.04046(11) 0.04336(11) 0.00940(7) -0.02064(8) -0.01560(8) Cl1 0.0413(3) 0.0513(3) 0.0696(4) 0.0096(2) -0.0356(3) -0.0109(3) S1 0.0386(3) 0.0439(3) 0.0530(3) 0.0064(2) -0.0276(3) -0.0122(3) O1 0.0389(9) 0.0462(9) 0.0547(10) 0.0036(7) -0.0261(8) -0.0078(8) O2 0.0594(12) 0.0645(12) 0.0710(13) 0.0012(9) -0.0366(10) -0.0072(10) N2 0.0331(9) 0.0459(10) 0.0426(10) 0.0069(7) -0.0196(8) -0.0172(8) N3 0.0373(10) 0.0506(11) 0.0537(11) 0.0063(8) -0.0275(9) -0.0143(9) N4 0.0392(10) 0.0525(12) 0.0616(13) 0.0058(9) -0.0288(10) -0.0148(10) N1 0.0371(10) 0.0457(10) 0.0423(10) 0.0066(8) -0.0166(8) -0.0152(8) C1 0.0344(11) 0.0476(12) 0.0452(12) 0.0110(9) -0.0207(9) -0.0211(10) C2 0.0461(14) 0.0578(16) 0.0597(15) -0.0021(12) -0.0222(12) -0.0121(13) C3 0.0405(12) 0.0531(14) 0.0450(12) 0.0101(10) -0.0257(10) -0.0155(11) C4 0.0393(12) 0.0476(12) 0.0398(11) 0.0096(9) -0.0191(10) -0.0165(10) C13 0.0372(11) 0.0434(12) 0.0402(11) 0.0095(9) -0.0179(9) -0.0158(9) C12 0.0462(13) 0.0425(12) 0.0339(10) 0.0087(10) -0.0115(10) -0.0175(9) C6 0.0524(14) 0.0461(13) 0.0353(11) 0.0120(10) -0.0174(10) -0.0145(10) C7 0.0638(17) 0.0531(15) 0.0479(13) 0.0158(12) -0.0257(13) -0.0131(12) C8 0.082(2) 0.0437(14) 0.0530(15) 0.0072(14) -0.0208(15) -0.0051(12) C9 0.0665(18) 0.0458(14) 0.0501(14) 0.0006(12) -0.0142(13) -0.0113(11) C10 0.0479(14) 0.0492(13) 0.0403(12) 0.0030(10) -0.0088(10) -0.0203(10) C11 0.0480(14) 0.0539(15) 0.0621(16) -0.0030(11) -0.0138(13) -0.0171(13) C5 0.0476(13) 0.0537(14) 0.0413(12) 0.0131(11) -0.0239(11) -0.0159(10) C14 0.0433(13) 0.0525(14) 0.0666(17) 0.0043(11) -0.0272(13) -0.0172(13) N5 0.0524(12) 0.0524(12) 0.0573(12) 0.0025(9) -0.0249(10) -0.0205(10) C15 0.070(2) 0.097(3) 0.077(2) -0.0178(18) -0.0296(17) -0.0369(19) C16 0.080(2) 0.0614(17) 0.0598(16) 0.0051(15) -0.0328(16) -0.0182(14) 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 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' Cl 0.14908 0.15974 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940 47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750 0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390 32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' Pd -0.97750 1.01175 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520 76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360 56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -1 0 0 919.21 57.59 -1 0 0 818.32 58.59 -1 0 0 818.92 58.59 1 0 0 762.22 59.19 1 0 0 933.71 57.69 1 0 0 762.02 59.19 -2 0 0 1508.15 114.99 -2 0 0 1506.25 114.99 -2 0 0 1744.93 113.19 -2 0 0 1719.83 113.29 -2 0 0 1697.13 113.09 2 0 0 1668.23 113.09 2 0 0 1666.13 113.29 -3 0 0 3.9 2.5 -3 0 0 5.3 0.8 -3 0 0 4.6 0.6 -3 0 0 3.8 2.5 -3 0 0 4.9 0.8 3 0 0 4.7 0.8 3 0 0 5.5 0.6 -4 0 0 944.91 62.19 -4 0 0 808.12 65.79 -4 0 0 884.01 66.19 -4 0 0 808.42 65.79 -4 0 0 961.7 62.59 -4 0 0 888.31 66.19 4 0 0 942.21 62.49 4 0 0 948.41 62.09 -5 0 0 919.41 62.49 -5 0 0 919.31 62.79 -5 0 0 995.5 63.09 -5 0 0 838.12 67.29 -5 0 0 859.91 67.29 -5 0 0 838.32 67.29 -5 0 0 860.31 67.29 5 0 0 907.11 62.89 5 0 0 973.8 62.49 -6 0 0 285.97 28.2 -6 0 0 285.97 28.3 -6 0 0 321.77 22.7 -6 0 0 316.17 28.5 -6 0 0 316.27 28.5 -6 0 0 331.47 23 6 0 0 323.07 23.2 6 0 0 335.77 22.2 -7 0 0 891.81 69.19 -7 0 0 848.52 69.39 -7 0 0 869.31 62.89 -7 0 0 924.31 62.89 -7 0 0 908.31 62.09 -7 0 0 889.31 69.19 -7 0 0 848.32 69.39 7 0 0 964.2 61.99 -8 0 0 163.78 22.4 -8 0 0 162.58 22.4 -8 0 0 176.88 12.8 -8 0 0 171.58 13.6 -8 0 0 163.78 13.9 -8 0 0 184.98 13.9 8 0 0 183.38 12.5 -9 0 0 20.5 3.6 -9 0 0 20.9 13.8 -9 0 0 23.7 2.9 -9 0 0 13.8 2.9 -9 0 0 20.3 13.7 9 0 0 26.8 2.8 -10 0 0 25.5 4.5 -10 0 0 19.9 3 -10 0 0 14.3 17.4 -10 0 0 13.8 17.4 -10 0 0 22.6 4.1 10 0 0 21.2 3.4 10 -1 0 55.49 5.2 -10 1 0 63.89 16.8 -10 1 0 63.19 6.7 -10 1 0 68.49 8.5 -10 1 0 56.99 5.4 -10 1 0 64.19 16.7 9 -1 0 2.3 1.2 -9 1 0 0.7 1.9 -9 1 0 1.7 2.1 -9 1 0 -2.7 11.1 -9 1 0 -2.4 11.1 -9 1 0 1 1.3 8 -1 0 8.3 1.3 -8 1 0 6.7 2.2 -8 1 0 7.5 8.5 -8 1 0 6.7 1.4 -8 1 0 7.6 8.4 -8 1 0 11.9 2.4 -8 1 0 8.2 2.1 7 -1 0 476.85 36.5 7 -1 0 555.34 35.8 -7 1 0 473.25 41.7 -7 1 0 573.44 36.9 -7 1 0 521.35 41.7 -7 1 0 546.75 36.8 -7 1 0 472.95 41.7 -7 1 0 514.95 35.9 -7 1 0 489.45 36.3 -7 1 0 518.65 41.7 6 -1 0 566.34 40 6 -1 0 610.04 39.3 -6 1 0 554.64 44.1 -6 1 0 559.44 39.8 -6 1 0 525.25 44.3 -6 1 0 581.84 39.4 -6 1 0 614.44 40.2 -6 1 0 525.55 44.3 -6 1 0 553.44 44.1 5 -1 0 1359.46 88.79 5 -1 0 1269.17 89.29 -5 1 0 1314.07 89.09 -5 1 0 1182.68 92.69 -5 1 0 1333.67 88.89 -5 1 0 1268.97 92.59 -5 1 0 1182.98 92.69 -5 1 0 1268.07 92.59 -5 1 0 1413.66 89.49 4 -1 0 341.67 22.5 4 -1 0 331.77 22.9 -4 1 0 293.97 25.3 -4 1 0 314.87 25.4 -4 1 0 350.96 23 -4 1 0 294.07 25.3 -4 1 0 313.47 25.3 -4 1 0 344.47 22.6 3 -1 0 43 3.3 3 -1 0 43.8 3 -3 1 0 34.8 4.7 -3 1 0 39.6 3 -3 1 0 41.7 3.3 -3 1 0 35.1 4.7 2 -1 0 924.11 59.69 2 -1 0 869.21 59.89 -2 1 0 911.21 59.89 -2 1 0 806.52 60.59 -2 1 0 807.12 60.59 -2 1 0 891.41 59.69 -1 1 0 1531.05 104.39 -1 1 0 1507.35 104.39 -1 -1 0 2598.74 169.28 -1 -1 0 2395.66 171.18 -1 -1 0 2394.16 171.18 -2 -1 0 881.71 68.69 -2 -1 0 978.1 65.89 -2 -1 0 990.1 66.09 -2 -1 0 989 65.99 -2 -1 0 881.71 68.69 2 1 0 994.5 65.99 2 1 0 969.5 65.89 2 1 0 958.2 66.09 -3 -1 0 206.58 19.4 -3 -1 0 228.88 16 -3 -1 0 222.68 15.7 -3 -1 0 228.38 15.9 -3 -1 0 205.88 19.4 3 1 0 225.78 16 3 1 0 232.18 15.7 3 1 0 236.98 15.9 -4 -1 0 1222.28 80.49 -4 -1 0 1198.58 80.69 -4 -1 0 1055.09 85.09 -4 -1 0 1054.79 85.09 -4 -1 0 1115.39 85.49 -4 -1 0 1117.19 85.49 -4 -1 0 1299.97 80.89 4 1 0 1206.28 80.39 4 1 0 1199.78 80.79 -5 -1 0 1.7 4.4 -5 -1 0 -0.5 0.8 -5 -1 0 1.7 4.4 -5 -1 0 0 0.5 -5 -1 0 -1.4 4.7 -5 -1 0 -1.4 4.7 -5 -1 0 2 0.9 5 1 0 1.2 0.6 5 1 0 0.5 0.8 -6 -1 0 450.75 42.5 -6 -1 0 450.95 42.5 -6 -1 0 557.44 36.6 -6 -1 0 508.55 43.1 -6 -1 0 509.25 43.2 -6 -1 0 535.85 35.9 -6 -1 0 536.15 36.3 6 1 0 537.55 35.7 6 1 0 505.25 36.4 -7 -1 0 65.09 5.3 -7 -1 0 80.39 16 -7 -1 0 60.59 13.3 -7 -1 0 80.69 16.1 -7 -1 0 57.19 5.7 -7 -1 0 60.69 13.3 -7 -1 0 69.69 5.9 7 1 0 65.79 5 -8 -1 0 1 1.5 -8 -1 0 3.4 1.3 -8 -1 0 7.3 9.3 -8 -1 0 7.2 9.4 8 1 0 3.6 1.1 -9 -1 0 198.68 28.8 -9 -1 0 178.68 14 -9 -1 0 193.58 15.1 -9 -1 0 194.88 28.6 -9 -1 0 202.98 15.2 9 1 0 189.58 13.7 -10 -1 0 6.1 2.9 -10 -1 0 2.4 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382.86 26.3 -3 6 -2 408.46 26.7 3 -6 2 353.36 29.1 3 -6 2 368.76 26.1 3 -6 2 353.36 29.1 -4 6 -2 1.1 0.7 -4 6 -2 0 0.9 -4 6 -2 1.3 0.9 4 -6 2 0.5 0.7 -5 6 -2 473.05 31.8 -5 6 -2 442.36 31.7 -5 6 -2 446.76 31.5 -5 6 -2 417.76 31.5 -5 6 -2 481.95 32.1 -6 6 -2 1193.58 84.69 -6 6 -2 1293.37 85.29 -6 6 -2 1235.28 85.09 -6 6 -2 1191.88 84.89 -6 6 -2 1220.48 84.89 -7 6 -2 25.7 3.3 -7 6 -2 24.4 3 -7 6 -2 30.8 3.1 -7 6 -2 20.6 3.1 -7 6 -2 25 2.5 -8 6 -2 289.37 20.1 -8 6 -2 280.67 20.6 -8 6 -2 271.27 19.8 -8 6 -2 281.87 20.2 -8 6 -2 274.87 20.3 -9 6 -2 36.9 4.1 -9 6 -2 34.7 4.5 -9 6 -2 32.4 4 -9 6 -2 40.3 3.4 -9 6 -2 38.5 4.7 -8 -5 2 2.5 2.4 -7 -5 2 18.4 3.2 -7 -5 2 25 4 -7 -5 2 36.3 21.4 -7 -5 2 20.4 18.3 -7 -5 2 36.4 21.4 -7 -5 2 20.6 18.3 6 5 -2 230.98 15.9 -6 -5 2 198.88 30.6 -6 -5 2 179.38 29.6 -6 -5 2 219.68 16.3 -6 -5 2 198.98 30.6 -6 -5 2 179.28 29.6 5 5 -2 11.9 1.9 5 5 -2 9.4 1.5 5 5 -2 6.6 2.1 -5 -5 2 17.4 12.7 -5 -5 2 2.5 9.6 -5 -5 2 10.1 2.3 -5 -5 2 2.6 9.6 -5 -5 2 17.4 12.7 4 5 -2 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2 571.44 40.6 1 -5 2 632.24 40.3 1 -5 2 540.25 44.8 1 -5 2 573.94 40.4 1 -5 2 540.25 44.8 -2 5 -2 10.6 1.5 -2 5 -2 15.7 1.8 -2 5 -2 15.7 1.9 2 -5 2 14.8 1.7 2 -5 2 13.1 4.6 2 -5 2 13.2 4.6 -3 5 -2 270.57 18.8 -3 5 -2 292.77 19.1 -3 5 -2 265.67 18.7 3 -5 2 243.68 20.8 3 -5 2 243.68 20.8 3 -5 2 270.57 18.6 -4 5 -2 248.98 17.7 -4 5 -2 252.67 17.9 -4 5 -2 260.27 18.3 -4 5 -2 249.58 17.8 -5 5 -2 447.66 30.1 -5 5 -2 440.86 30.2 -5 5 -2 413.36 29.7 -5 5 -2 406.16 29.8 -6 5 -2 31.2 3 -6 5 -2 29.1 3.2 -6 5 -2 30.1 2.8 -6 5 -2 26.1 3 -6 5 -2 28.2 2.5 -7 5 -2 508.85 34.5 -7 5 -2 488.15 34.3 -7 5 -2 495.55 35 -7 5 -2 483.55 34.8 -7 5 -2 486.65 34.7 -8 5 -2 161.98 12 -8 5 -2 160.08 11.8 -8 5 -2 169.38 12 -8 5 -2 157.98 12.4 -8 5 -2 169.38 12.8 -9 5 -2 -0.7 1 -9 5 -2 0.5 1.9 -9 5 -2 0.6 1.6 -9 5 -2 -0.2 1.9 -10 5 -2 113.79 9.9 -10 5 -2 122.79 9.4 -10 5 -2 119.69 10.4 -8 -4 2 17.3 21.6 -8 -4 2 17.2 21.6 -7 -4 2 75.89 19 -7 -4 2 98.29 8.4 -7 -4 2 108.59 8.6 -7 -4 2 75.69 19 -7 -4 2 84.29 21.9 -7 -4 2 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3.4 0 2 -2 12.7 1.3 0 -2 2 13.6 1.3 0 -2 2 13.6 3.8 0 -2 2 14.6 1.3 0 -2 2 14.6 1.1 0 -2 2 13.4 1.3 0 -2 2 13.6 3.8 -1 2 -2 364.46 29.9 -1 2 -2 408.46 27.7 -1 2 -2 440.36 27.7 -1 2 -2 413.06 27.8 -1 2 -2 364.46 29.9 1 -2 2 393.16 29.8 1 -2 2 393.06 29.8 1 -2 2 402.96 27.8 1 -2 2 396.56 27.7 -2 2 -2 735.83 57.89 -2 2 -2 832.22 56.59 -2 2 -2 830.72 56.39 -2 2 -2 735.23 57.89 2 -2 2 900.91 57.89 2 -2 2 788.62 56.59 2 -2 2 825.32 56.39 2 -2 2 900.71 57.89 -3 2 -2 3808.22 258.77 -3 2 -2 3844.52 258.97 3 -2 2 3649.73 258.97 -4 2 -2 1501.85 105.29 -4 2 -2 1521.65 105.39 -4 2 -2 1601.14 105.59 -4 2 -2 1565.94 105.19 4 -2 2 1457.45 105.39 -5 2 -2 141.89 10.4 -5 2 -2 147.39 10.8 5 -2 2 149.59 10.4 -6 2 -2 307.37 21.3 -6 2 -2 297.87 21.8 6 -2 2 306.47 21.3 -7 2 -2 11.1 1.4 -7 2 -2 9.1 1.6 -7 2 -2 10.8 2 7 -2 2 8.6 1.4 -8 2 -2 508.75 35.5 -8 2 -2 523.95 36.5 -8 2 -2 468.65 35.6 8 -2 2 532.25 35.5 -9 2 -2 59.09 6.3 -9 2 -2 70.39 6.7 -9 2 -2 62.39 5.4 -9 2 -2 65.59 6.4 9 -2 2 71.19 5.4 -10 2 -2 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233.38 16.4 -3 -1 2 216.58 16.4 -3 -1 2 226.88 16.8 -3 -1 2 234.88 21.7 -3 -1 2 254.97 16.5 -3 -1 2 234.68 21.7 -3 -1 2 255.77 16.9 2 1 -2 1638.74 132.89 2 1 -2 1895.91 129.19 2 1 -2 1848.62 128.79 2 1 -2 1969.9 128.99 2 1 -2 1638.84 132.89 2 1 -2 2014.6 128.79 -2 -1 2 1990.2 129.09 -2 -1 2 1818.32 133.19 -2 -1 2 1860.01 128.89 -2 -1 2 1967.5 129.39 -2 -1 2 1818.32 133.19 -2 -1 2 1982.3 129.19 1 1 -2 2231.48 153.78 1 1 -2 1984.9 156.88 1 1 -2 2365.06 153.88 1 1 -2 2327.87 153.98 1 1 -2 1983.1 156.88 1 1 -2 2385.56 153.78 -1 -1 2 2385.96 153.88 -1 -1 2 2263.17 153.78 -1 -1 2 2329.77 153.98 -1 -1 2 2297.57 153.98 -1 -1 2 2128.79 156.98 -1 -1 2 2128.79 156.98 0 1 -2 15.7 1.3 0 1 -2 12.7 3.2 0 1 -2 14.9 1.3 0 1 -2 14.8 1.2 0 1 -2 12.7 3.2 0 1 -2 15 1.4 0 -1 2 19.8 4.1 0 -1 2 15.3 1.2 0 -1 2 19.8 4.1 0 -1 2 18.3 1.4 0 -1 2 13.7 1.3 0 -1 2 15.7 1.4 -1 1 -2 776.72 50.99 -1 1 -2 783.62 51.09 -1 1 -2 730.63 52.79 -1 1 -2 729.73 52.79 -1 1 -2 787.82 51.09 1 -1 2 737.43 50.99 1 -1 2 765.82 51.09 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-1 -3 -14 16.3 29.9 1 3 14 66.09 7.2 1 3 14 57.19 23.5 1 3 14 57.19 23.5 -2 -3 -14 8.2 27.7 -2 -3 -14 11.5 1.8 -2 -3 -14 4.2 1.9 -2 -3 -14 8.2 27.7 2 3 14 15.5 20.3 2 3 14 8.4 3.5 2 3 14 15.5 20.4 -3 -3 -14 37.4 3.6 -3 -3 -14 31.5 4.2 3 3 14 40.7 4.1 3 3 14 32.2 5.1 3 3 14 26.9 31 3 3 14 26.8 30.9 -4 -3 -14 9 23.6 -4 -3 -14 5.7 1.6 -4 -3 -14 9 23.6 4 3 14 27.9 17.5 4 3 14 2.9 2.8 4 3 14 7 1.9 4 3 14 27.9 17.5 -5 -3 -14 49.9 4.8 -5 -3 -14 56.29 25.6 -5 -3 -14 58.39 7.1 -5 -3 -14 56.19 25.7 5 3 14 53.99 6.6 -6 -3 -14 95.49 9.1 -6 -3 -14 117.29 8.6 6 3 14 104.09 10.2 -7 -3 -14 47.2 6 -7 -3 -14 45.7 4.7 7 3 14 43.9 6.2 -1 -4 -14 1.3 28 -1 -4 -14 1 28 -1 -4 -14 2.5 1.6 -1 -4 -14 1.2 1.8 1 4 14 -1.2 19.1 1 4 14 -1.2 19.1 1 4 14 -0.8 3.3 -2 -4 -14 12.2 2 -2 -4 -14 34.4 23.7 -2 -4 -14 34.5 23.7 -2 -4 -14 14.1 2.4 2 4 14 -0.1 16.6 2 4 14 14.1 2.6 2 4 14 -0.2 16.7 2 4 14 15.5 4 -3 -4 -14 40.9 25.3 -3 -4 -14 40.8 25.3 -3 -4 -14 56.29 4.8 3 4 14 54.69 6.6 3 4 14 85.19 25 3 4 14 43.6 4.9 3 4 14 84.99 25 -4 -4 -14 14.3 2.2 -4 -4 -14 8.7 2.4 4 4 14 14.6 18.5 4 4 14 11.1 2.3 4 4 14 14.6 18.6 4 4 14 16.5 3.9 4 4 14 10.4 3 -5 -4 -14 126.69 9.8 -5 -4 -14 140.39 9.5 -5 -4 -14 91.19 23.3 -5 -4 -14 91.29 23.4 5 4 14 95.29 22.6 5 4 14 95.49 22.7 5 4 14 121.09 10.8 -6 -4 -14 4.8 1.9 -6 -4 -14 0.7 1.6 6 4 14 -3.3 3.1 -7 -4 -14 48.8 4.9 -7 -4 -14 51.49 5 7 4 14 56.69 7.1 -1 -5 -14 6.1 26.4 -1 -5 -14 4.1 2 -1 -5 -14 6.9 1.7 -1 -5 -14 6.3 26.3 1 5 14 5.5 2.4 1 5 14 -6.2 18.2 1 5 14 -6.2 18.3 1 5 14 7.9 3.8 -2 -5 -14 47.4 4.8 -2 -5 -14 75.19 25.6 -2 -5 -14 75.39 25.6 2 5 14 41.4 21 2 5 14 41.2 6 2 5 14 41.3 20.9 2 5 14 45.5 4.9 -3 -5 -14 -6.3 18.9 -3 -5 -14 -6.4 19 -3 -5 -14 2 1.5 3 5 14 6.3 17.5 3 5 14 6.3 17.5 3 5 14 -5.7 2.7 -4 -5 -14 134.19 9.7 -4 -5 -14 122.79 10.1 4 5 14 120.49 10.2 4 5 14 125.09 9.9 4 5 14 127.49 11.1 -5 -5 -14 14.5 2.6 -5 -5 -14 11.4 18 -5 -5 -14 11.4 18 -5 -5 -14 10.1 2.2 5 5 14 38 21.2 5 5 14 8.3 3.4 5 5 14 37.9 21.2 -6 -5 -14 9.3 2 -6 -5 -14 5.8 1.9 6 5 14 3 3.2 -7 -5 -14 16.5 2.7 -7 -5 -14 15.9 2.7 7 5 14 17.6 4.1 -1 -6 -14 12.4 26.5 -1 -6 -14 12.5 26.6 -1 -6 -14 13.3 2.5 1 6 14 19.7 3.2 1 6 14 -7.1 19 1 6 14 14.4 4.2 1 6 14 -7.2 19.1 -2 -6 -14 46.5 27 -2 -6 -14 42.6 4.7 -2 -6 -14 46.2 27 -2 -6 -14 43 4.8 2 6 14 56.79 6.7 2 6 14 48 5 2 6 14 74.19 23.3 2 6 14 74.39 23.3 -3 -6 -14 32.8 3.6 -3 -6 -14 25.1 5.2 -3 -6 -14 28.4 23.2 -3 -6 -14 28.4 23.2 3 6 14 31.4 5.4 3 6 14 33 4.1 3 6 14 21 17.2 3 6 14 21 17.2 -4 -6 -14 44 25.1 -4 -6 -14 44.1 25.2 -4 -6 -14 24.4 4 -4 -6 -14 36.5 3.8 4 6 14 1.1 18 4 6 14 1.1 18 4 6 14 28.8 4.8 4 6 14 42.6 4.6 -5 -6 -14 1.1 20 -5 -6 -14 1.1 20 -5 -6 -14 3.5 1.9 -5 -6 -14 11.3 2.4 5 6 14 17.4 18.6 5 6 14 5.3 3.4 5 6 14 6.6 2.6 5 6 14 17.3 18.6 -6 -6 -14 65.19 20.8 -6 -6 -14 65.19 20.9 -6 -6 -14 71.59 6.4 -6 -6 -14 63.79 6.1 6 6 14 53.79 33.1 6 6 14 53.79 33.2 6 6 14 68.29 7.9 -1 -7 -14 58.79 5.5 1 7 14 44.1 25.1 1 7 14 61.29 7.5 1 7 14 60.49 6.2 1 7 14 44.3 25.2 -2 -7 -14 -4.2 23.2 -2 -7 -14 -4.2 23.1 -2 -7 -14 -4 1.8 2 7 14 5.3 17.2 2 7 14 2.9 3.8 2 7 14 -0.3 2.2 2 7 14 5.3 17.2 -3 -7 -14 69.19 21.7 -3 -7 -14 69.39 21.8 -3 -7 -14 78.39 6.4 3 7 14 81.39 23.9 3 7 14 81.49 24 3 7 14 67.59 6.9 3 7 14 63.89 9.6 -4 -7 -14 -1.3 1.6 -4 -7 -14 -8 17.8 -4 -7 -14 -8 17.8 4 7 14 -8.5 16.1 4 7 14 -0.8 3.6 4 7 14 -8.5 16.1 -5 -7 -14 20.9 3.1 5 7 14 26.3 3.7 5 7 14 5.1 18.6 5 7 14 5 18.5 -6 -7 -14 120.59 27.3 -6 -7 -14 83.79 7.3 -6 -7 -14 120.69 27.3 6 7 14 62.09 26 6 7 14 62.19 26.1 6 7 14 76.99 9 -2 -8 -14 71.29 7.5 -2 -8 -14 69.79 26 -2 -8 -14 69.89 26.1 2 8 14 56.29 26.3 2 8 14 84.29 7.5 2 8 14 97.79 8.9 2 8 14 56.29 26.3 -3 -8 -14 23.2 24 -3 -8 -14 23.3 24.1 -3 -8 -14 35 4.2 3 8 14 25.5 4 3 8 14 25 4.8 3 8 14 64.39 25.2 3 8 14 64.39 25.3 -4 -8 -14 2.4 2.2 -4 -8 -14 4.7 18.4 -4 -8 -14 4.8 18.5 4 8 14 -15.3 15.7 4 8 14 -15.3 15.8 4 8 14 5.8 2.8 4 8 14 -1.1 3.3 -5 -8 -14 35.7 4.6 5 8 14 66.59 35.1 5 8 14 31.5 5.3 5 8 14 66.39 35 5 8 14 34.5 5.5 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 S1 Pd1 Cl1 90.12(2) . . ? O1 Pd1 Cl1 91.00(5) . . ? O1 Pd1 S1 178.87(4) . . ? N2 Pd1 Cl1 175.44(6) . . ? N2 Pd1 S1 85.44(6) . . ? N2 Pd1 O1 93.43(7) . . ? C1 S1 Pd1 96.05(8) . . ? C13 O1 Pd1 124.50(15) . . ? N3 N2 Pd1 120.79(14) . . ? C3 N2 Pd1 124.40(16) . . ? C3 N2 N3 114.80(19) . . ? C1 N3 N2 112.73(18) . . ? C1 N4 H4 117.81(13) . . ? C2 N4 H4 117.81(13) . . ? C2 N4 C1 124.4(2) . . ? C13 N1 H1 117.18(12) . . ? C12 N1 H1 117.18(13) . . ? C12 N1 C13 125.6(2) . . ? N3 C1 S1 124.87(18) . . ? N4 C1 S1 118.33(18) . . ? N4 C1 N3 116.8(2) . . ? H2a C2 N4 109.5 . . ? H2b C2 N4 109.5 . . ? H2b C2 H2a 109.5 . . ? H2c C2 N4 109.5 . . ? H2c C2 H2a 109.5 . . ? H2c C2 H2b 109.5 . . ? H3 C3 N2 116.32(13) . . ? C4 C3 N2 127.4(2) . . ? C4 C3 H3 116.32(12) . . ? C13 C4 C3 124.3(2) . . ? C5 C4 C3 118.1(2) . . ? C5 C4 C13 117.6(2) . . ? N1 C13 O1 117.1(2) . . ? C4 C13 O1 125.5(2) . . ? C4 C13 N1 117.3(2) . . ? C6 C12 N1 117.3(2) . . ? C10 C12 N1 121.0(2) . . ? C10 C12 C6 121.6(2) . . ? C7 C6 C12 119.3(2) . . ? C5 C6 C12 118.5(2) . . ? C5 C6 C7 122.2(2) . . ? H7 C7 C6 120.27(16) . . ? C8 C7 C6 119.5(3) . . ? C8 C7 H7 120.27(17) . . ? H8 C8 C7 119.71(17) . . ? C9 C8 C7 120.6(3) . . ? C9 C8 H8 119.71(17) . . ? H9 C9 C8 118.71(17) . . ? C10 C9 C8 122.6(3) . . ? C10 C9 H9 118.71(17) . . ? C9 C10 C12 116.4(2) . . ? C11 C10 C12 123.1(2) . . ? C11 C10 C9 120.6(2) . . ? H11a C11 C10 109.5 . . ? H11b C11 C10 109.5 . . ? H11b C11 H11a 109.5 . . ? H11c C11 C10 109.5 . . ? H11c C11 H11a 109.5 . . ? H11c C11 H11b 109.5 . . ? C6 C5 C4 123.6(2) . . ? H5 C5 C4 118.22(14) . . ? H5 C5 C6 118.22(13) . . ? H14 C14 O2 117.52(16) . . ? N5 C14 O2 125.0(3) . . ? N5 C14 H14 117.52(15) . . ? C15 N5 C14 120.2(2) . . ? C16 N5 C14 121.7(2) . . ? C16 N5 C15 117.9(2) . . ? H15a C15 N5 109.5 . . ? H15b C15 N5 109.5 . . ? H15b C15 H15a 109.5 . . ? H15c C15 N5 109.5 . . ? H15c C15 H15a 109.5 . . ? H15c C15 H15b 109.5 . . ? H16a C16 N5 109.5 . . ? H16b C16 N5 109.5 . . ? H16b C16 H16a 109.5 . . ? H16c C16 N5 109.5 . . ? H16c C16 H16a 109.5 . . ? H16c C16 H16b 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 Cl1 2.3065(6) . ? Pd1 S1 2.2144(6) . ? Pd1 O1 2.0632(16) . ? Pd1 N2 1.9790(18) . ? S1 C1 1.739(2) . ? O1 C13 1.255(3) . ? O2 C14 1.228(3) . ? N2 N3 1.393(3) . ? N2 C3 1.287(3) . ? N3 C1 1.314(3) . ? N4 H4 0.8600 . ? N4 C1 1.347(3) . ? N4 C2 1.448(3) . ? N1 H1 0.8600 . ? N1 C13 1.348(3) . ? N1 C12 1.391(3) . ? C2 H2a 0.9600 . ? C2 H2b 0.9600 . ? C2 H2c 0.9600 . ? C3 H3 0.9300 . ? C3 C4 1.437(3) . ? C4 C13 1.459(3) . ? C4 C5 1.364(3) . ? C12 C6 1.400(3) . ? C12 C10 1.406(3) . ? C6 C7 1.417(3) . ? C6 C5 1.409(4) . ? C7 H7 0.9300 . ? C7 C8 1.358(4) . ? C8 H8 0.9300 . ? C8 C9 1.389(4) . ? C9 H9 0.9300 . ? C9 C10 1.397(4) . ? C10 C11 1.490(4) . ? C11 H11a 0.9600 . ? C11 H11b 0.9600 . ? C11 H11c 0.9600 . ? C5 H5 0.9300 . ? C14 H14 0.9300 . ? C14 N5 1.325(3) . ? N5 C15 1.446(4) . ? N5 C16 1.446(4) . ? C15 H15a 0.9600 . ? C15 H15b 0.9600 . ? C15 H15c 0.9600 . ? C16 H16a 0.9600 . ? C16 H16b 0.9600 . ? C16 H16c 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Pd1 O1 C13 N1 174.32(17) . . . . ? Pd1 O1 C13 C4 -5.0(2) . . . . ? Pd1 N2 N3 C1 4.02(17) . . . . ? Pd1 N2 C3 C4 -1.4(2) . . . . ? S1 C1 N3 N2 -2.8(2) . . . . ? S1 C1 N4 C2 -0.9(2) . . . . ? O1 C13 N1 C12 -178.08(19) . . . . ? O1 C13 C4 C3 -2.3(3) . . . . ? O1 C13 C4 C5 176.5(2) . . . . ? O2 C14 N5 C15 -1.6(4) . . . . ? O2 C14 N5 C16 -178.2(3) . . . . ? N2 N3 C1 N4 177.0(2) . . . . ? N2 C3 C4 C13 6.1(3) . . . . ? N2 C3 C4 C5 -172.7(3) . . . . ? N3 C1 N4 C2 179.2(2) . . . . ? N1 C13 C4 C3 178.35(19) . . . . ? N1 C13 C4 C5 -2.9(2) . . . . ? N1 C12 C6 C7 177.8(2) . . . . ? N1 C12 C6 C5 -1.3(2) . . . . ? N1 C12 C10 C9 -178.6(2) . . . . ? N1 C12 C10 C11 2.4(3) . . . . ? C3 C4 C5 C6 -178.7(2) . . . . ? C4 C5 C6 C12 -0.3(3) . . . . ? C4 C5 C6 C7 -179.5(2) . . . . ? C12 C6 C7 C8 1.2(3) . . . . ? C12 C10 C9 C8 0.3(3) . . . . ? C6 C7 C8 C9 0.5(3) . . . . ? C7 C8 C9 C10 -1.3(3) . . . . ? C8 C9 C10 C11 179.3(3) . . . . ?