#------------------------------------------------------------------------------ #$Date: 2026-03-04 22:07:56 +0000 (Wed, 04 Mar 2026) $ #$Revision: 304790 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064331.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_7064331 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 'C12 H11 Cl N4 O Pd S, C3 H7 N O' _chemical_formula_sum 'C15 H18 Cl N5 O2 Pd S' _chemical_formula_weight 474.28 _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 2021-03-19 _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 111.827(3) _cell_angle_beta 109.312(3) _cell_angle_gamma 93.968(3) _cell_formula_units_Z 2 _cell_length_a 8.4878(8) _cell_length_b 11.0977(11) _cell_length_c 11.1379(11) _cell_measurement_reflns_used 5302 _cell_measurement_temperature 273 _cell_measurement_theta_max 27.131 _cell_measurement_theta_min 2.244 _cell_volume 896.74(16) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_reduction 'SAINT V8.40A (?, 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 _diffrn_measured_fraction_theta_full 0.9811 _diffrn_measured_fraction_theta_max 0.9811 _diffrn_measurement_device_type 'Bruker D8' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0591 _diffrn_reflns_av_unetI/netI 0.0560 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 13634 _diffrn_reflns_theta_full 27.1372 _diffrn_reflns_theta_max 27.14 _diffrn_reflns_theta_min 2.03 _exptl_absorpt_coefficient_mu 1.320 _exptl_absorpt_correction_T_max 0.912 _exptl_absorpt_correction_T_min 0.912 _exptl_absorpt_correction_type gaussian _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.7564 _exptl_crystal_description block _exptl_crystal_F_000 474.7124 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.1665 _refine_diff_density_min -0.7508 _refine_diff_density_rms 0.1613 _refine_ls_d_res_high 0.7791 _refine_ls_d_res_low 10.0512 _refine_ls_goodness_of_fit_ref 1.0319 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 29 _refine_ls_number_parameters 230 _refine_ls_number_reflns 3900 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.0319 _refine_ls_R_factor_all 0.0553 _refine_ls_R_factor_gt 0.0355 _refine_ls_shift/su_max 0.0004 _refine_ls_shift/su_mean 0.0000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0798 _refine_ls_wR_factor_ref 0.0876 _reflns_Friedel_coverage 0.0 _reflns_limit_h_max 10 _reflns_limit_h_min -10 _reflns_limit_k_max 12 _reflns_limit_k_min -14 _reflns_limit_l_max 14 _reflns_limit_l_min 0 _reflns_number_gt 3110 _reflns_number_total 3900 _reflns_threshold_expression I>=2u(I) _iucr_refine_instructions_details ; TITL mo_GP_8MOBT_0m_a.res in P-1 CELL 0.71073 8.4878 11.0977 11.1379 111.827 109.312 93.968 ZERR 2 0.0008 0.0011 0.0011 0.003 0.003 0.003 LATT 1 SFAC C H N O S Cl Pd UNIT 30 30 12 2 2 2 2 L.S. 4 PLAN -4 0 0 SIZE 0.07 0.07 0.07 TEMP -0.15 ACTA FMAP 2 HTAB BOND $H CONF WGHT 0.044573 0 FVAR 0.492232 REM REM REM Pd1 7 0.43724 0.35484 0.22259 11.00000 0.02958 0.02958 0.03688 = 0.00811 0.00988 0.00358 Cl1 6 0.14914 0.26566 0.09727 11.00000 0.03157 0.05008 0.05749 = 0.00988 0.00956 -0.00039 S1 5 0.49434 0.17476 0.08696 11.00000 0.03652 0.03228 0.05013 = 0.00421 0.01242 0.00492 O1 4 0.38858 0.52593 0.34774 11.00000 0.02883 0.03610 0.04905 = 0.00489 0.01162 0.00292 N1 3 0.68911 0.41806 0.32053 11.00000 0.03031 0.03051 0.04112 = 0.01055 0.01118 0.00643 N4 3 0.44831 0.73931 0.49542 11.00000 0.03635 0.03339 0.04019 = 0.00921 0.01380 0.00721 AFIX 43 H4 2 0.33964 0.73199 0.47172 11.00000 -1.20000 AFIX 0 N2 3 0.79750 0.33694 0.28130 11.00000 0.03209 0.03711 0.04815 = 0.00801 0.01107 0.00551 N3 3 0.80960 0.13995 0.12143 11.00000 0.04460 0.03883 0.06386 = 0.00960 0.01986 0.01248 AFIX 7 H3a 2 0.88189 0.12880 0.18953 11.00000 -1.20000 H3b 2 0.74293 0.06464 0.06010 11.00000 -1.20000 AFIX 0 N5 3 -0.13726 0.57883 0.16394 11.00000 0.04771 0.04447 0.05357 = 0.01622 0.01740 0.01490 O2 4 0.08702 0.68344 0.37199 11.00000 0.04846 0.05795 0.06314 = 0.00272 0.01314 0.01144 C2 1 0.76497 0.53450 0.42110 11.00000 0.02901 0.04020 0.03979 = 0.00895 0.00691 0.00460 AFIX 43 H2 2 0.88367 0.55128 0.46224 11.00000 -1.20000 AFIX 0 C3 1 0.68575 0.64095 0.47631 11.00000 0.03663 0.03693 0.03355 = 0.00982 0.00986 0.00379 C4 1 0.79082 0.76246 0.57196 11.00000 0.03776 0.03731 0.04068 = 0.00653 0.00869 0.00056 AFIX 43 H4a 2 0.90847 0.77047 0.59888 11.00000 -1.20000 AFIX 0 C5 1 0.72993 0.87509 0.63114 11.00000 0.04683 0.03494 0.03825 = 0.00845 0.00876 0.00126 C6 1 0.84030 1.00039 0.72813 11.00000 0.05121 0.03972 0.04999 = 0.00443 0.00729 0.00003 AFIX 43 H6 2 0.95823 1.00987 0.75608 11.00000 -1.20000 AFIX 0 C7 1 0.77390 1.10612 0.77999 11.00000 0.07045 0.03746 0.05199 = -0.00327 0.00725 -0.00226 AFIX 43 H7 2 0.84590 1.18919 0.84042 11.00000 -1.20000 AFIX 0 C8 1 0.59797 1.09051 0.74287 11.00000 0.07693 0.03576 0.04456 = 0.00509 0.02015 0.01745 AFIX 43 H8 2 0.55562 1.16366 0.78303 11.00000 -1.20000 AFIX 0 C9 1 0.48313 0.97148 0.64918 11.00000 0.06019 0.03686 0.03891 = 0.01174 0.01669 0.01523 C10 1 0.55230 0.86254 0.59201 11.00000 0.05091 0.02873 0.02928 = 0.00795 0.01084 0.00339 C11 1 0.50272 0.63039 0.43567 11.00000 0.03750 0.03708 0.03350 = 0.01058 0.01144 0.00653 C12 1 0.29386 0.95943 0.61567 11.00000 0.06793 0.04732 0.05621 = 0.00871 0.02199 0.02400 AFIX 137 H12a 2 0.27453 1.04070 0.67447 11.00000 -1.50000 H12b 2 0.23570 0.94273 0.51916 11.00000 -1.50000 H12c 2 0.25086 0.88718 0.63204 11.00000 -1.50000 AFIX 0 C1 1 0.71650 0.22518 0.17365 11.00000 0.04003 0.03521 0.04787 = 0.01696 0.01803 0.01253 C14 1 -0.23040 0.68351 0.19184 11.00000 0.07280 0.07618 0.06540 = 0.03178 0.02961 0.04203 AFIX 137 H14a 2 -0.33518 0.65003 0.19563 11.00000 -1.50000 H14b 2 -0.16203 0.75638 0.27992 11.00000 -1.50000 H14c 2 -0.25579 0.71360 0.11851 11.00000 -1.50000 AFIX 0 C13 1 0.01310 0.58914 0.25708 11.00000 0.04726 0.04469 0.06273 = 0.01715 0.02432 0.01402 AFIX 43 H13 2 0.06787 0.51923 0.23396 11.00000 -1.20000 AFIX 0 C15 1 -0.21773 0.46185 0.03321 11.00000 0.06508 0.05645 0.05858 = 0.01662 0.01073 0.01027 AFIX 137 H15a 2 -0.31669 0.41474 0.03353 11.00000 -1.50000 H15b 2 -0.25168 0.48793 -0.04310 11.00000 -1.50000 H15c 2 -0.13829 0.40514 0.02231 11.00000 -1.50000 AFIX 0 HKLF 4 END Q3 1 0.4517 0.4038 0.1635 11 0.05 1.03 Q6 1 0.4177 0.3038 0.2787 11 0.05 0.87 Q11 1 0.0733 0.6512 0.4023 11 0.05 0.69 Q51 1 0.592593 1.111111 0.75 11 0.05 0.49 Q64 1 0.62963 0.166667 0.138889 11 0.05 0.48 Q65 1 -0.074074 0.75 0.166667 11 0.05 0.48 Q63 1 0.777778 0.166667 0.138889 11 0.05 0.49 Q7 1 0.333333 0.722222 0.444444 11 0.05 0.85 Q8 1 0.888889 0.555556 0.444444 11 0.05 0.77 Q9 1 0.555556 1.166667 0.777778 11 0.05 0.74 Q10 1 -0.333333 0.416667 0.027778 11 0.05 0.73 Q12 1 0.777778 0.055556 0.055556 11 0.05 0.68 Q13 1 0.851852 1.194444 0.833333 11 0.05 0.67 Q14 1 0.259259 1 0.694444 11 0.05 0.66 Q15 1 -0.222222 0.472222 -0.055556 11 0.05 0.65 Q17 1 -0.259259 0.694444 0.111111 11 0.05 0.64 Q18 1 0.888889 0.75 0.583333 11 0.05 0.63 Q22 1 0.074074 0.5 0.194444 11 0.05 0.6 Q23 1 0.962963 1 0.777778 11 0.05 0.6 Q27 1 0.37037 0.972222 0.638889 11 0.05 0.59 Q16 1 0.222222 0.916667 0.5 11 0.05 0.65 Q24 1 -0.407407 0.638889 0.194444 11 0.05 0.6 Q32 1 -0.111111 0.555556 0.138889 11 0.05 0.52 Q33 1 0.962963 0.833333 0.694444 11 0.05 0.52 Q40 1 0 0.5 0.166667 11 0.05 0.51 Q52 1 0.518519 0.25 0.25 11 0.05 0.49 Q61 1 0.851852 0.222222 0.333333 11 0.05 0.49 Q62 1 0.296296 1.083333 0.694444 11 0.05 0.49 Q19 1 0.925926 0.166667 0.166667 11 0.05 0.62 Q1 1 0.444444 0.416667 0.166667 11 0.05 1.17 Q5 1 0.407407 0.305556 0.277778 11 0.05 0.99 Q21 1 0.925926 0.166667 0.138889 11 0.05 0.61 Q25 1 0.62963 0.638889 0.5 11 0.05 0.6 Q31 1 1 0.111111 0.027778 11 0.05 0.54 Q29 1 0.814815 1.138889 0.833333 11 0.05 0.54 Q36 1 0.333333 0.555556 0.25 11 0.05 0.52 Q38 1 0.296296 0.388889 0.138889 11 0.05 0.52 Q37 1 0.814815 1.027778 0.666667 11 0.05 0.52 Q42 1 -0.407407 0.638889 0.027778 11 0.05 0.51 Q46 1 0.555556 0.888889 0.555556 11 0.05 0.5 Q49 1 -0.185185 0.611111 0.194444 11 0.05 0.5 Q47 1 -0.222222 0.611111 0.055556 11 0.05 0.5 Q48 1 0.259259 0.222222 0 11 0.05 0.5 Q57 1 0.740741 0.25 0.277778 11 0.05 0.49 Q60 1 0.518519 0.833333 0.611111 11 0.05 0.49 Q58 1 -0.185185 0.777778 0.222222 11 0.05 0.49 Q59 1 0.444444 0.75 0.361111 11 0.05 0.49 Q68 1 0 0.694444 0.388889 11 0.05 0.48 Q69 1 0.037037 0.472222 0.25 11 0.05 0.48 REM The information below was added by Olex2. REM REM R1 = 0.0355 for 3110 Fo > 4sig(Fo) and 0.0553 for all 3900 data REM 230 parameters refined using 0 restraints REM Highest difference peak 1.1665, deepest hole -0.7508 REM Mean Shift 0.0000, Max Shift 0.0004. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0553 REM R1_gt = 0.0355 REM wR_ref = 0.0876 REM GOOF = 1.0319 REM Shift_max = 0.0004 REM Shift_mean = 0.0000 REM Reflections_all = 3900 REM Reflections_gt = 3110 REM Parameters = 230 REM Hole = -0.7508 REM Peak = 1.1665 REM Flack = n/a ; _cod_data_source_file d5nj02138c2.cif _cod_data_source_block mo_GP_8MOBT_0m_a _cod_database_code 7064331 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Rotating group: N3(H3a,H3b) 2.b Aromatic/amide H refined with riding coordinates: C8(H8), C7(H7), C6(H6), C4(H4a), N4(H4), C2(H2), C13(H13) 2.c Idealised Me refined as rotating group: C12(H12a,H12b,H12c), C14(H14a,H14b,H14c), C15(H15a,H15b,H15c) ; _iucr_refine_fcf_details ; data_mo_GP_8MOBT_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 8.4878(8) _cell_length_b 11.0977(11) _cell_length_c 11.1379(11) _cell_angle_alpha 111.827(3) _cell_angle_beta 109.312(3) _cell_angle_gamma 93.968(3) _cell_volume 896.74(16) 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 -4 4 84.053 102.356 14.445 64.002 o -10 -4 5 6.808 -8.667 10.318 135.099 o -10 -4 8 186.132 235.591 82.112 2.109 o -10 -3 3 84.000 73.052 12.794 81.510 o -10 -3 4 17.277 15.271 9.905 145.834 o -10 -3 5 12.593 1.651 9.493 159.396 o -10 -3 6 181.301 142.390 29.716 15.318 o -10 -3 7 140.980 100.619 32.986 12.843 o -10 -3 8 145.438 144.821 30.932 14.408 o -10 -3 9 262.664 239.439 40.295 8.209 o -10 -2 2 5.648 -25.589 9.493 159.628 o -10 -2 3 86.587 71.814 13.207 76.666 o -10 -2 4 27.958 27.240 9.493 157.018 o -10 -2 5 202.136 240.519 45.586 6.631 o -10 -2 6 0.441 6.995 8.449 201.534 o -10 -2 7 686.515 640.115 52.244 3.970 o -10 -2 8 58.175 80.481 13.207 78.634 o -10 -2 9 163.807 192.273 37.687 9.722 o -10 -1 1 60.430 52.003 12.382 89.983 o -10 -1 2 13.370 31.780 10.318 134.198 o -10 -1 3 184.237 196.870 20.636 28.985 o -10 -1 4 40.872 42.511 10.318 130.959 o -10 -1 5 293.067 328.159 28.332 14.575 o -10 -1 6 269.696 288.102 48.783 5.685 o -10 -1 7 113.544 94.820 32.030 13.719 o -10 -1 8 235.598 281.375 52.536 4.987 o -10 -1 9 8.092 -9.139 18.867 40.415 o -10 0 1 23.084 95.340 145.279 0.682 o -10 0 2 223.596 231.497 21.874 24.801 o -10 0 3 8.094 27.653 10.731 124.496 o -10 0 4 379.160 368.523 25.563 15.409 o -10 0 5 0.294 -4.163 18.669 41.282 o -10 0 6 212.692 249.136 27.808 16.468 o -10 0 7 21.840 21.247 18.644 41.285 o -10 0 8 150.247 135.743 40.838 8.416 o -10 0 9 48.705 51.886 12.586 88.094 o -10 1 1 89.467 80.865 37.558 10.094 o -10 1 2 223.219 256.214 73.671 2.599 o -10 1 3 153.284 23.113 89.561 1.788 o -10 1 4 41.472 27.439 39.060 9.414 o -10 1 5 178.989 178.532 22.036 26.204 o -10 1 6 34.782 31.777 21.338 31.447 o -10 1 7 202.444 199.683 29.595 15.042 o -10 1 8 1.242 -2.343 10.642 127.044 o -10 1 9 174.099 154.136 35.559 10.899 o -10 2 1 276.179 332.290 90.160 1.733 o -10 2 2 0.108 14.657 21.062 32.431 o -10 2 3 124.933 144.992 19.329 35.263 o -10 2 4 4.795 -5.539 17.812 45.349 o -10 2 5 452.464 438.312 18.906 19.039 o -10 2 6 11.968 5.700 9.705 152.450 o -10 2 7 123.346 111.318 14.644 59.277 o -10 2 8 263.805 243.868 35.916 10.123 o -10 3 1 20.573 153.121 143.216 0.701 o -10 3 2 29.863 18.750 31.672 14.325 o -10 3 3 110.056 121.239 9.587 122.309 o -10 3 4 175.823 180.619 10.657 81.700 o -10 3 5 182.861 109.797 29.097 16.049 o -10 3 6 376.691 348.527 26.514 14.818 o -10 3 7 24.256 4.341 14.444 68.761 o -10 4 1 0.212 -3.826 18.068 44.076 o -10 4 2 148.477 146.120 44.551 7.095 o -10 4 3 91.975 86.467 47.413 6.355 o -10 4 4 252.236 259.803 19.128 29.078 o -10 4 5 205.821 219.066 31.502 13.321 o -10 4 6 67.789 65.371 46.236 6.703 o -10 4 7 142.544 176.598 59.732 3.980 o -10 5 1 25.767 149.838 95.857 1.564 o -10 5 2 299.263 321.169 143.195 0.695 o -10 5 3 208.066 235.995 59.438 3.967 o -10 5 4 7.851 16.165 28.058 18.271 o -10 5 5 265.785 276.897 21.565 23.614 o -10 5 6 33.465 35.907 27.240 19.331 o -10 6 1 176.433 300.615 100.975 1.398 o -10 6 2 52.720 180.412 112.444 1.136 o -10 6 3 320.437 295.218 21.406 22.081 o -10 6 4 191.495 190.740 31.695 13.357 o -9 -7 6 212.956 210.448 41.685 7.875 o -9 -7 8 123.313 132.072 43.336 7.535 o -9 -6 3 193.611 173.344 35.494 10.825 o -9 -6 4 0.096 -30.129 28.065 18.268 o -9 -6 6 25.871 -2.889 28.065 18.254 o -9 -6 7 164.236 202.235 37.971 9.567 o -9 -6 9 164.389 159.441 29.506 15.585 o -9 -6 10 52.070 55.644 31.404 14.507 o -9 -5 2 47.862 58.437 10.416 126.509 o -9 -5 3 342.508 314.455 22.700 19.555 o -9 -5 4 139.110 138.627 24.144 23.159 o -9 -5 5 141.762 126.707 29.303 16.062 o -9 -5 6 41.461 60.258 29.303 16.669 o -9 -5 7 156.690 164.827 40.990 8.314 o -9 -5 8 191.135 145.122 182.610 0.431 o -9 -5 9 4.950 172.519 109.372 1.202 o -9 -5 10 276.309 318.373 60.546 3.754 o -9 -4 1 87.244 77.592 12.794 80.960 o -9 -4 2 863.480 887.689 48.289 3.746 o -9 -4 3 31.323 30.954 9.493 156.322 o -9 -4 4 178.841 160.137 16.509 43.373 o -9 -4 5 26.785 21.577 16.370 53.444 o -9 -4 6 332.478 374.057 91.006 1.689 o -9 -4 7 0.212 25.628 24.408 24.146 o -9 -4 8 369.646 441.961 48.439 5.421 o -9 -4 9 152.247 191.104 19.119 34.279 o -9 -4 10 22.779 37.796 39.065 9.419 o -9 -4 11 24.607 15.355 36.214 10.964 o -9 -3 1 191.952 246.356 21.874 25.414 o -9 -3 2 166.612 168.392 17.334 40.414 o -9 -3 3 82.290 75.116 11.969 92.270 o -9 -3 4 172.923 160.480 16.262 44.816 o -9 -3 5 47.586 60.776 17.583 45.748 o -9 -3 6 292.993 300.835 35.907 9.836 o -9 -3 7 685.499 648.571 43.639 5.130 o -9 -3 8 27.001 27.066 41.525 8.338 o -9 -3 9 168.650 166.813 25.306 20.659 o -9 -3 10 9.650 7.741 18.751 40.903 o -9 -3 11 11.291 19.799 10.541 129.032 o -9 -2 1 226.070 222.005 21.049 26.480 o -9 -2 2 13.053 7.842 8.255 210.388 o -9 -2 3 104.093 124.340 21.428 29.756 o -9 -2 4 145.328 108.938 19.718 33.930 o -9 -2 5 468.856 470.950 23.326 14.650 o -9 -2 6 73.781 129.990 53.101 5.072 o -9 -2 7 444.918 431.200 32.331 10.058 o -9 -2 8 138.883 167.051 22.780 25.575 o -9 -2 9 12.870 15.274 19.896 36.315 o -9 -2 10 43.713 50.599 12.460 90.242 o -9 -2 11 44.640 37.835 11.876 99.498 o -9 -1 1 18.038 12.382 9.493 158.764 o -9 -1 2 15.721 3.618 36.320 10.905 o -9 -1 3 339.237 359.616 53.837 4.588 o -9 -1 4 352.032 329.339 19.181 23.836 o -9 -1 5 285.139 297.726 27.582 15.521 o -9 -1 6 787.361 806.813 40.527 4.971 o -9 -1 7 0.295 0.430 7.497 256.002 o -9 -1 8 85.689 97.956 20.731 32.277 o -9 -1 9 1.468 -6.967 35.505 11.414 o -9 -1 10 173.666 165.647 24.091 22.536 o -9 -1 11 0.134 -2.228 27.046 19.671 o -9 0 1 52.331 48.427 29.923 15.978 o -9 0 2 197.159 206.072 18.755 33.358 o -9 0 3 0.603 13.253 8.600 194.412 o -9 0 4 1715.400 1857.410 84.211 1.085 o -9 0 5 339.901 377.368 42.483 7.014 o -9 0 6 313.187 333.466 22.867 19.811 o -9 0 7 138.795 172.623 37.882 9.724 o -9 0 8 25.032 39.890 20.311 34.728 o -9 0 9 68.841 64.634 16.787 49.474 o -9 0 10 19.375 87.203 76.629 2.449 o -9 0 11 224.403 172.717 51.637 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65.478 8.300 187.497 o 6 -6 4 430.700 425.760 19.678 19.110 o 6 -6 5 363.315 345.904 36.694 8.991 o 6 -6 6 61.633 70.704 14.367 67.011 o 6 -6 7 203.810 27.240 128.770 0.866 o 6 -6 8 17.260 161.375 125.056 0.920 o 6 -5 0 2558.190 2629.030 58.132 0.866 o 6 -5 1 35.857 37.900 5.709 408.263 o 6 -5 2 370.615 351.431 51.589 4.919 o 6 -5 3 615.952 592.940 50.421 4.390 o 6 -5 4 2.274 -7.244 18.938 40.120 o 6 -5 5 580.695 584.505 21.104 12.867 o 6 -5 6 19.719 27.563 9.412 160.618 o 6 -5 7 211.592 220.657 15.542 43.200 o 6 -5 8 159.634 156.386 14.086 57.934 o 6 -4 0 112.700 124.129 7.048 187.734 o 6 -4 1 574.560 578.885 40.059 6.356 o 6 -4 2 226.681 218.150 12.643 55.469 o 6 -4 3 201.685 194.782 11.614 67.281 o 6 -4 4 164.669 165.160 24.398 22.162 o 6 -4 5 25.998 26.175 17.682 45.824 o 6 -4 6 386.946 391.813 19.003 21.765 o 6 -4 7 12.443 97.816 96.165 1.555 o 6 -4 8 320.419 339.435 34.478 10.271 o 6 -3 0 1847.610 1864.560 47.140 1.591 o 6 -3 1 0.059 5.508 3.015 1581.930 o 6 -3 2 543.448 544.582 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1.323 o 6 0 3 13.029 9.520 7.886 230.327 o 6 0 4 522.769 531.708 65.422 2.979 o 6 0 5 192.075 200.442 20.235 29.674 o 6 0 6 62.129 65.623 12.794 83.822 o 6 0 7 1.038 9.080 11.556 107.719 o 6 1 0 2449.170 2502.720 73.432 0.823 o 6 1 1 205.395 232.263 13.248 53.930 o 6 1 2 1601.430 1597.160 52.364 1.838 o 6 1 3 486.471 510.208 33.007 9.135 o 6 1 4 3.152 6.355 7.770 238.220 o 6 1 5 43.671 50.352 12.794 85.706 o 6 1 6 180.744 176.646 20.224 30.425 o 6 2 0 752.295 714.925 35.141 6.196 o 6 2 1 2803.880 2635.240 96.742 0.591 o 6 2 2 206.508 200.686 15.953 42.614 o 6 2 3 515.962 499.120 28.399 10.868 o 6 2 4 0.351 -15.271 7.429 260.708 o 6 2 5 163.018 143.216 17.334 41.217 o 6 2 6 0.276 -25.589 11.144 115.870 o 6 3 0 15.857 22.387 5.004 560.080 o 6 3 1 181.441 171.701 11.078 77.442 o 6 3 2 487.754 488.732 20.784 15.894 o 6 3 3 226.032 219.528 19.811 29.243 o 6 3 4 40.939 34.669 10.731 121.783 o 6 3 5 190.929 185.726 20.224 29.970 o 6 4 0 761.060 670.777 49.713 4.073 o 6 4 1 0.008 -6.691 4.652 664.954 o 6 4 2 378.991 385.774 26.208 14.748 o 6 4 3 0.716 6.191 9.080 174.496 o 6 4 4 446.859 443.225 30.542 10.840 o 6 4 5 116.922 108.959 16.509 48.205 o 6 5 0 184.774 176.680 23.472 23.327 o 6 5 1 302.770 319.821 37.145 9.172 o 6 5 2 191.487 182.837 28.478 16.320 o 6 5 3 231.270 178.710 30.954 13.717 o 6 6 0 39.286 25.176 20.636 33.600 o 6 6 1 831.626 813.811 59.020 2.974 o 6 6 2 46.556 51.591 26.002 21.138 o 6 7 0 467.757 579.425 51.178 4.603 o 6 7 1 40.768 16.922 26.414 20.559 o 6 8 0 294.323 278.961 50.352 5.326 o 7 -11 0 26.377 29.636 33.581 12.743 o 7 -11 1 107.230 52.603 21.455 30.225 o 7 -11 2 163.809 152.378 50.332 5.568 o 7 -11 3 19.120 191.504 126.294 0.901 o 7 -10 0 501.064 463.278 23.849 13.798 o 7 -10 1 7.418 -7.541 22.932 27.360 o 7 -10 2 273.240 259.856 44.971 6.643 o 7 -10 3 57.148 62.041 25.556 21.802 o 7 -10 4 36.315 41.349 47.102 6.477 o 7 -10 5 42.506 73.970 39.106 9.375 o 7 -9 0 175.828 157.725 23.308 23.959 o 7 -9 1 503.930 494.073 26.968 11.744 o 7 -9 2 12.163 9.181 25.497 22.125 o 7 -9 3 121.200 87.996 15.072 57.268 o 7 -9 4 2.629 -0.228 35.922 11.151 o 7 -9 5 224.673 188.426 51.220 5.303 o 7 -9 6 18.086 15.635 52.622 5.195 o 7 -8 0 47.558 53.658 16.144 54.192 o 7 -8 1 154.972 152.777 21.797 27.544 o 7 -8 2 26.727 11.122 20.010 35.854 o 7 -8 3 182.809 167.547 16.783 41.775 o 7 -8 4 120.306 97.540 21.369 29.858 o 7 -8 5 97.371 110.952 48.355 6.100 o 7 -8 6 401.117 449.357 45.170 6.030 o 7 -7 0 149.761 163.199 21.926 27.250 o 7 -7 1 5.502 14.545 15.608 59.031 o 7 -7 2 166.602 196.942 16.419 43.388 o 7 -7 3 7.479 4.158 9.363 163.974 o 7 -7 4 694.630 740.922 83.370 1.809 o 7 -7 5 230.731 243.758 32.161 12.576 o 7 -7 6 212.263 222.417 31.780 13.053 o 7 -7 7 101.381 -61.083 157.661 0.579 o 7 -6 0 4.639 5.412 5.838 421.582 o 7 -6 1 0.205 -11.975 10.423 132.437 o 7 -6 2 191.140 216.691 14.821 48.143 o 7 -6 3 492.303 501.447 27.099 11.776 o 7 -6 4 152.066 156.152 28.946 16.265 o 7 -6 5 502.389 565.562 48.783 4.921 o 7 -6 6 0.067 -2.769 11.090 116.987 o 7 -6 7 31.300 47.051 14.858 64.403 o 7 -5 0 83.360 82.085 15.177 58.967 o 7 -5 1 447.184 488.649 20.378 17.180 o 7 -5 2 28.491 28.209 5.926 391.867 o 7 -5 3 958.309 978.570 68.317 2.208 o 7 -5 4 319.785 334.332 18.160 26.686 o 7 -5 5 93.502 89.386 27.085 19.173 o 7 -5 6 118.313 93.623 24.986 22.193 o 7 -5 7 73.386 33.460 69.751 2.953 o 7 -4 0 48.496 41.512 13.701 74.954 o 7 -4 1 852.843 914.595 32.170 5.641 o 7 -4 2 979.418 1011.020 51.577 3.123 o 7 -4 3 36.358 26.204 6.851 293.091 o 7 -4 4 345.630 323.111 20.671 21.986 o 7 -4 5 73.906 51.354 10.367 123.783 o 7 -4 6 260.506 234.389 16.391 36.461 o 7 -4 7 1.593 -34.508 16.922 50.249 o 7 -3 0 1119.070 1126.010 36.575 3.751 o 7 -3 1 52.791 68.473 7.493 229.018 o 7 -3 2 1032.350 1048.570 46.948 3.313 o 7 -3 3 198.954 226.978 34.131 11.501 o 7 -3 4 169.635 155.859 39.337 8.984 o 7 -3 5 178.728 168.969 29.510 15.438 o 7 -3 6 112.910 82.441 15.100 57.792 o 7 -3 7 231.007 211.896 65.603 3.267 o 7 -2 0 300.968 311.763 19.965 24.684 o 7 -2 1 706.184 786.419 37.018 5.903 o 7 -2 2 24.217 128.357 52.416 5.224 o 7 -2 3 451.660 464.740 42.207 6.556 o 7 -2 4 27.460 27.743 10.479 129.263 o 7 -2 5 389.806 336.680 27.043 14.297 o 7 -2 6 47.881 126.294 108.134 1.229 o 7 -1 0 46.025 60.764 7.659 225.467 o 7 -1 1 456.733 521.889 28.968 11.120 o 7 -1 2 510.076 525.863 35.908 7.919 o 7 -1 3 90.763 104.331 17.976 42.174 o 7 -1 4 568.376 535.127 33.491 8.276 o 7 -1 5 88.769 112.790 62.714 3.641 o 7 -1 6 181.774 148.168 19.398 33.147 o 7 0 0 769.821 750.379 28.254 7.356 o 7 0 1 0.063 -15.757 27.805 18.611 o 7 0 2 1378.440 1475.010 89.305 1.206 o 7 0 3 102.799 117.617 35.203 11.398 o 7 0 4 446.837 454.620 100.499 1.370 o 7 0 5 0.245 65.623 123.405 0.945 o 7 0 6 56.005 24.764 13.620 75.877 o 7 1 0 765.244 791.277 32.142 6.472 o 7 1 1 958.200 993.430 42.977 3.872 o 7 1 2 271.805 251.813 44.335 6.835 o 7 1 3 401.133 425.768 28.314 12.682 o 7 1 4 24.910 5.769 23.319 26.428 o 7 1 5 62.584 57.369 13.207 79.152 o 7 2 0 0.776 3.875 5.018 571.176 o 7 2 1 594.116 604.384 47.236 4.893 o 7 2 2 94.900 73.823 41.478 8.290 o 7 2 3 38.799 35.471 10.624 124.367 o 7 2 4 7.244 -12.794 9.905 146.579 o 7 2 5 143.305 126.707 18.160 39.154 o 7 3 0 837.445 827.483 38.438 5.031 o 7 3 1 1.462 12.484 16.416 53.380 o 7 3 2 40.644 53.832 17.267 47.618 o 7 3 3 87.236 70.163 13.207 76.682 o 7 3 4 169.608 168.392 18.985 34.478 o 7 4 0 269.640 238.869 34.706 10.753 o 7 4 1 18.607 18.710 6.717 314.109 o 7 4 2 86.687 78.418 12.794 80.974 o 7 4 3 0.757 7.016 9.493 159.649 o 7 5 0 98.811 106.483 25.589 21.310 o 7 5 1 9.869 -1.651 22.287 28.962 o 7 5 2 233.297 220.354 35.082 10.779 o 7 6 0 40.677 12.382 21.874 29.950 o 7 7 0 119.471 111.848 34.669 11.707 o 8 -10 0 249.283 230.592 29.303 14.742 o 8 -10 1 1.023 2.070 46.225 6.734 o 8 -10 2 228.031 203.185 49.633 5.622 o 8 -9 0 67.077 63.910 17.982 43.337 o 8 -9 1 205.216 20.004 81.213 2.168 o 8 -9 2 2.181 -11.618 13.342 80.831 o 8 -9 3 91.873 117.645 59.530 4.037 o 8 -9 4 43.550 238.514 170.868 0.492 o 8 -8 0 89.082 80.015 12.852 79.986 o 8 -8 1 78.078 95.824 19.342 37.073 o 8 -8 2 109.337 116.210 32.145 13.600 o 8 -8 3 33.279 43.274 16.358 53.244 o 8 -8 4 320.511 336.096 32.303 11.472 o 8 -7 0 228.380 264.972 24.602 19.978 o 8 -7 1 0.510 -11.825 42.098 8.119 o 8 -7 2 355.521 370.946 28.905 13.153 o 8 -7 3 29.921 108.247 72.412 2.741 o 8 -7 4 331.472 395.762 48.814 5.470 o 8 -7 5 149.386 141.721 29.097 16.177 o 8 -6 0 261.318 277.206 24.977 18.807 o 8 -6 1 343.643 351.647 18.823 24.282 o 8 -6 2 191.145 216.888 17.753 36.481 o 8 -6 3 691.003 661.714 51.407 4.036 o 8 -6 4 10.570 9.356 24.557 23.852 o 8 -6 5 210.812 182.081 20.820 27.997 o 8 -5 0 0.890 -10.266 12.629 90.213 o 8 -5 1 1092.240 1152.320 46.823 3.094 o 8 -5 2 450.522 451.081 21.645 16.499 o 8 -5 3 310.142 296.577 30.197 13.111 o 8 -5 4 209.693 146.468 14.227 52.690 o 8 -5 5 0.762 -4.700 30.097 15.884 o 8 -4 0 953.043 1026.180 67.364 2.236 o 8 -4 1 81.414 91.513 20.129 34.302 o 8 -4 2 988.788 1014.410 55.426 2.850 o 8 -4 3 10.200 -2.211 10.055 142.197 o 8 -4 4 16.129 11.969 10.318 134.605 o 8 -4 5 2.804 1.512 11.910 101.422 o 8 -3 0 1297.010 1300.280 55.784 2.227 o 8 -3 1 653.701 705.448 60.639 3.147 o 8 -3 2 18.745 17.662 14.612 67.179 o 8 -3 3 137.359 106.483 15.271 54.240 o 8 -3 4 63.702 69.744 34.875 11.747 o 8 -3 5 50.329 71.113 18.387 41.755 o 8 -2 0 8.288 13.079 12.422 93.134 o 8 -2 1 271.310 334.490 24.335 18.882 o 8 -2 2 87.401 84.234 13.379 74.244 o 8 -2 3 225.654 212.229 48.681 5.832 o 8 -2 4 7.206 -10.415 9.859 147.952 o 8 -2 5 293.676 196.409 37.352 9.400 o 8 -1 0 399.318 417.796 25.105 15.037 o 8 -1 1 71.255 9.493 61.496 3.800 o 8 -1 2 86.838 92.707 22.921 26.594 o 8 -1 3 307.219 293.258 28.478 14.492 o 8 -1 4 370.922 378.330 29.180 12.750 o 8 0 0 295.107 348.212 23.959 18.724 o 8 0 1 1.498 17.081 15.819 57.479 o 8 0 2 337.908 361.514 26.862 15.002 o 8 0 3 57.609 226.132 100.705 1.415 o 8 0 4 554.050 610.555 87.477 1.733 o 8 1 0 64.408 71.427 11.335 104.772 o 8 1 1 388.883 399.476 28.065 13.157 o 8 1 2 174.398 156.554 17.057 41.427 o 8 1 3 368.837 400.216 28.780 12.915 o 8 1 4 2.065 9.052 11.901 101.562 o 8 2 0 89.974 98.576 13.435 72.812 o 8 2 1 904.225 1002.210 50.211 3.374 o 8 2 2 11.341 9.681 10.264 136.282 o 8 2 3 133.590 -9.080 157.248 0.582 o 8 3 0 455.035 434.145 28.478 11.893 o 8 3 1 70.755 67.716 41.273 8.399 o 8 3 2 214.595 182.012 20.224 29.278 o 8 4 0 129.095 101.943 25.176 21.720 o 8 4 1 51.660 52.160 13.207 80.041 o 9 -8 0 198.286 231.348 49.383 5.697 o 9 -8 1 56.054 46.199 18.574 41.047 o 9 -8 2 121.045 90.314 42.923 7.708 o 9 -7 0 163.296 151.610 42.663 7.692 o 9 -7 1 202.989 223.168 109.145 1.199 o 9 -7 2 87.083 70.710 36.113 10.922 o 9 -6 0 13.546 90.799 92.450 1.683 o 9 -6 1 271.746 293.439 24.861 18.621 o 9 -6 2 14.866 3.597 33.431 12.872 o 9 -6 3 144.409 129.792 20.430 31.550 o 9 -5 0 54.574 52.927 8.845 171.234 o 9 -5 1 200.562 243.292 26.861 17.694 o 9 -5 2 76.151 55.559 20.466 33.586 o 9 -5 3 78.388 76.335 19.604 36.305 o 9 -4 0 460.567 479.014 41.635 6.642 o 9 -4 1 6.946 23.559 10.602 127.656 o 9 -4 2 329.502 308.677 27.240 15.166 o 9 -4 3 35.490 35.813 34.256 12.235 o 9 -3 0 292.099 344.573 59.523 3.854 o 9 -3 1 282.622 305.093 72.433 2.658 o 9 -3 2 13.577 158.899 124.643 0.926 o 9 -3 3 91.949 82.132 16.922 47.650 o 9 -2 0 18.247 40.739 37.424 10.264 o 9 -2 1 62.304 -35.494 109.785 1.193 o 9 -2 2 0.688 -4.127 9.905 146.648 o 9 -2 3 85.711 74.756 19.811 35.453 o 9 -1 0 141.216 107.091 27.034 18.826 o 9 -1 1 30.835 28.891 11.144 114.205 o 9 -1 2 38.980 122.167 125.056 0.920 o 9 -1 3 38.230 150.645 152.296 0.620 o 9 0 0 116.856 108.134 14.445 61.368 o 9 0 1 10.792 6.575 28.891 17.235 o 9 0 2 297.143 260.237 25.130 18.151 o 9 1 0 329.471 303.092 34.256 10.443 o 9 1 1 402.035 426.869 46.844 5.690 o 9 1 2 26.415 27.955 28.891 17.209 o 9 2 0 47.547 64.062 26.414 20.458 o 9 2 1 523.945 528.871 34.102 8.406 o 9 3 0 447.740 478.307 32.605 9.724 o 10 -5 0 17.944 280.612 171.694 0.488 o 10 -4 0 74.299 -17.747 159.312 0.567 o 10 -3 0 94.616 86.738 23.319 25.667 o 10 -3 1 373.575 382.555 31.367 11.369 o 10 -2 0 58.121 73.922 21.651 30.181 o 10 -1 0 240.453 271.944 154.772 0.598 o 10 0 0 46.349 67.274 19.811 36.142 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 0.43724(3) 0.35484(2) 0.22259(2) 0.03484(10) Uani 1.000000 . Cl1 Cl 0.14914(10) 0.26566(9) 0.09727(10) 0.0531(2) Uani 1.000000 . S1 S 0.49434(11) 0.17476(9) 0.08696(9) 0.0452(2) Uani 1.000000 . O1 O 0.3886(3) 0.5259(2) 0.3477(2) 0.0433(5) Uani 1.000000 . N1 N 0.6891(3) 0.4181(3) 0.3205(3) 0.0361(6) Uani 1.000000 . N4 N 0.4483(3) 0.7393(3) 0.4954(3) 0.0389(6) Uani 1.000000 . N2 N 0.7975(3) 0.3369(3) 0.2813(3) 0.0436(7) Uani 1.000000 . N3 N 0.8096(4) 0.1399(3) 0.1214(3) 0.0530(8) Uani 1.000000 . N5 N -0.1373(4) 0.5788(3) 0.1639(3) 0.0503(7) Uani 1.000000 . O2 O 0.0870(3) 0.6834(3) 0.3720(3) 0.0661(8) Uani 1.000000 . C2 C 0.7650(4) 0.5345(3) 0.4211(3) 0.0408(8) Uani 1.000000 . C3 C 0.6858(4) 0.6409(3) 0.4763(3) 0.0385(7) Uani 1.000000 . C4 C 0.7908(4) 0.7625(3) 0.5720(3) 0.0439(8) Uani 1.000000 . C5 C 0.7299(4) 0.8751(3) 0.6311(3) 0.0448(8) Uani 1.000000 . C6 C 0.8403(5) 1.0004(4) 0.7281(4) 0.0555(10) Uani 1.000000 . C7 C 0.7739(6) 1.1061(4) 0.7800(4) 0.0657(11) Uani 1.000000 . C8 C 0.5980(5) 1.0905(4) 0.7429(4) 0.0568(10) Uani 1.000000 . C9 C 0.4831(5) 0.9715(4) 0.6492(3) 0.0471(8) Uani 1.000000 . C10 C 0.5523(4) 0.8625(3) 0.5920(3) 0.0392(7) Uani 1.000000 . C11 C 0.5027(4) 0.6304(3) 0.4357(3) 0.0381(7) Uani 1.000000 . C12 C 0.2939(5) 0.9594(4) 0.6157(4) 0.0612(10) Uani 1.000000 . C1 C 0.7165(4) 0.2252(3) 0.1737(4) 0.0406(8) Uani 1.000000 . C14 C -0.2304(6) 0.6835(5) 0.1918(5) 0.0685(12) Uani 1.000000 . C13 C 0.0131(5) 0.5891(4) 0.2571(4) 0.0522(9) Uani 1.000000 . C15 C -0.2177(5) 0.4619(4) 0.0332(4) 0.0662(11) Uani 1.000000 . H8 H 0.5556(5) 1.1637(4) 0.7830(4) 0.0681(12) Uiso 1.000000 R H7 H 0.8459(6) 1.1892(4) 0.8404(4) 0.0788(14) Uiso 1.000000 R H6 H 0.9582(5) 1.0099(4) 0.7561(4) 0.0666(12) Uiso 1.000000 R H4a H 0.9085(4) 0.7705(3) 0.5989(3) 0.0527(10) Uiso 1.000000 R H4 H 0.3396(3) 0.7320(3) 0.4717(3) 0.0467(7) Uiso 1.000000 R H3a H 0.882(2) 0.129(2) 0.1895(5) 0.0636(9) Uiso 1.000000 GR H3b H 0.7429(5) 0.0646(10) 0.060(2) 0.0636(9) Uiso 1.000000 GR H2 H 0.8837(4) 0.5513(3) 0.4622(3) 0.0489(9) Uiso 1.000000 R H12a H 0.2745(6) 1.0407(11) 0.674(2) 0.0918(16) Uiso 1.000000 GR H12b H 0.2357(7) 0.943(3) 0.5192(9) 0.0918(16) Uiso 1.000000 GR H12c H 0.2509(9) 0.8872(18) 0.632(3) 0.0918(16) Uiso 1.000000 GR H14a H -0.3352(18) 0.6500(9) 0.196(3) 0.1028(18) Uiso 1.000000 GR H14b H -0.1620(15) 0.7564(12) 0.2799(16) 0.1028(18) Uiso 1.000000 GR H14c H -0.256(3) 0.714(2) 0.1185(17) 0.1028(18) Uiso 1.000000 GR H13 H 0.0679(5) 0.5192(4) 0.2340(4) 0.0626(11) Uiso 1.000000 R H15a H -0.317(2) 0.4147(15) 0.0335(12) 0.0994(17) Uiso 1.000000 GR H15b H -0.252(3) 0.4879(5) -0.0431(5) 0.0994(17) Uiso 1.000000 GR H15c H -0.1383(13) 0.4051(14) 0.0223(14) 0.0994(17) 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 0.02958(15) 0.02958(16) 0.03688(15) 0.00358(10) 0.00988(10) 0.00811(11) Cl1 0.0316(4) 0.0501(6) 0.0575(5) -0.0004(4) 0.0096(4) 0.0099(4) S1 0.0365(5) 0.0323(5) 0.0501(5) 0.0049(4) 0.0124(4) 0.0042(4) O1 0.0288(11) 0.0361(13) 0.0491(13) 0.0029(10) 0.0116(10) 0.0049(11) N1 0.0303(14) 0.0305(15) 0.0411(14) 0.0064(12) 0.0112(11) 0.0105(12) N4 0.0363(15) 0.0334(16) 0.0402(14) 0.0072(12) 0.0138(12) 0.0092(12) N2 0.0321(14) 0.0371(17) 0.0482(16) 0.0055(12) 0.0111(12) 0.0080(13) N3 0.0446(18) 0.0388(18) 0.064(2) 0.0125(14) 0.0199(15) 0.0096(15) N5 0.0477(18) 0.0445(18) 0.0536(17) 0.0149(14) 0.0174(14) 0.0162(15) O2 0.0485(16) 0.0580(18) 0.0631(17) 0.0114(14) 0.0131(13) 0.0027(14) C2 0.0290(16) 0.040(2) 0.0398(16) 0.0046(14) 0.0069(13) 0.0089(15) C3 0.0366(17) 0.0369(19) 0.0336(15) 0.0038(14) 0.0099(13) 0.0098(14) C4 0.0378(18) 0.037(2) 0.0407(17) 0.0006(15) 0.0087(14) 0.0065(15) C5 0.047(2) 0.035(2) 0.0383(17) 0.0013(16) 0.0088(15) 0.0085(15) C6 0.051(2) 0.040(2) 0.050(2) 0.0000(18) 0.0073(17) 0.0044(17) C7 0.070(3) 0.037(2) 0.052(2) -0.002(2) 0.007(2) -0.0033(18) C8 0.077(3) 0.036(2) 0.0446(19) 0.017(2) 0.0202(19) 0.0051(17) C9 0.060(2) 0.037(2) 0.0389(17) 0.0152(17) 0.0167(16) 0.0117(15) C10 0.051(2) 0.0287(18) 0.0293(15) 0.0034(15) 0.0108(14) 0.0080(13) C11 0.0375(18) 0.0371(19) 0.0335(15) 0.0065(15) 0.0114(14) 0.0106(14) C12 0.068(3) 0.047(2) 0.056(2) 0.024(2) 0.022(2) 0.0087(19) C1 0.0400(18) 0.0352(19) 0.0479(18) 0.0125(15) 0.0180(15) 0.0170(16) C14 0.073(3) 0.076(3) 0.065(3) 0.042(3) 0.030(2) 0.032(2) C13 0.047(2) 0.045(2) 0.063(2) 0.0140(18) 0.0243(19) 0.0171(19) C15 0.065(3) 0.056(3) 0.059(2) 0.010(2) 0.011(2) 0.017(2) 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 S1 Pd1 Cl1 89.94(3) . . ? O1 Pd1 Cl1 91.05(6) . . ? O1 Pd1 S1 178.35(6) . . ? N1 Pd1 Cl1 175.28(8) . . ? N1 Pd1 S1 85.34(8) . . ? N1 Pd1 O1 93.67(9) . . ? C1 S1 Pd1 95.92(11) . . ? C11 O1 Pd1 124.10(19) . . ? N2 N1 Pd1 120.6(2) . . ? C2 N1 Pd1 124.2(2) . . ? C2 N1 N2 115.2(3) . . ? C11 N4 C10 125.5(3) . . ? H4 N4 C10 117.24(18) . . ? H4 N4 C11 117.24(18) . . ? C1 N2 N1 113.1(3) . . ? H3a N3 C1 108.3 . . ? H3b N3 C1 109.9 . . ? H3b N3 H3a 109.5 . . ? C13 N5 C14 120.7(3) . . ? C15 N5 C14 117.6(3) . . ? C15 N5 C13 121.7(3) . . ? C3 C2 N1 127.1(3) . . ? H2 C2 N1 116.47(18) . . ? H2 C2 C3 116.47(18) . . ? C4 C3 C2 117.7(3) . . ? C11 C3 C2 124.8(3) . . ? C11 C3 C4 117.5(3) . . ? C5 C4 C3 123.4(3) . . ? H4a C4 C3 118.30(19) . . ? H4a C4 C5 118.3(2) . . ? C6 C5 C4 122.6(3) . . ? C10 C5 C4 118.3(3) . . ? C10 C5 C6 119.1(3) . . ? C7 C6 C5 120.0(4) . . ? H6 C6 C5 120.0(2) . . ? H6 C6 C7 120.0(2) . . ? C8 C7 C6 120.0(4) . . ? H7 C7 C6 120.0(2) . . ? H7 C7 C8 120.0(2) . . ? C9 C8 C7 123.1(3) . . ? H8 C8 C7 118.5(2) . . ? H8 C8 C9 118.5(2) . . ? C10 C9 C8 116.8(3) . . ? C12 C9 C8 120.8(3) . . ? C12 C9 C10 122.4(3) . . ? C5 C10 N4 117.5(3) . . ? C9 C10 N4 121.4(3) . . ? C9 C10 C5 121.1(3) . . ? N4 C11 O1 116.9(3) . . ? C3 C11 O1 125.3(3) . . ? C3 C11 N4 117.8(3) . . ? H12a C12 C9 109.5 . . ? H12b C12 C9 109.5 . . ? H12b C12 H12a 109.5 . . ? H12c C12 C9 109.5 . . ? H12c C12 H12a 109.5 . . ? H12c C12 H12b 109.5 . . ? N2 C1 S1 125.0(2) . . ? N3 C1 S1 116.5(3) . . ? N3 C1 N2 118.5(3) . . ? H14a C14 N5 109.5 . . ? H14b C14 N5 109.5 . . ? H14b C14 H14a 109.5 . . ? H14c C14 N5 109.5 . . ? H14c C14 H14a 109.5 . . ? H14c C14 H14b 109.5 . . ? O2 C13 N5 125.4(3) . . ? H13 C13 N5 117.3(2) . . ? H13 C13 O2 117.3(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 . . ? 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 2.2995(9) . ? Pd1 S1 2.2100(9) . ? Pd1 O1 2.059(2) . ? Pd1 N1 1.983(3) . ? S1 C1 1.746(3) . ? O1 C11 1.271(4) . ? N1 N2 1.391(4) . ? N1 C2 1.292(4) . ? N4 C10 1.385(4) . ? N4 C11 1.342(4) . ? N4 H4 0.8600 . ? N2 C1 1.296(4) . ? N3 C1 1.362(4) . ? N3 H3a 0.8600 . ? N3 H3b 0.8600 . ? N5 C14 1.446(5) . ? N5 C13 1.317(4) . ? N5 C15 1.444(5) . ? O2 C13 1.228(4) . ? C2 C3 1.438(5) . ? C2 H2 0.9300 . ? C3 C4 1.373(4) . ? C3 C11 1.450(4) . ? C4 C5 1.402(5) . ? C4 H4a 0.9300 . ? C5 C6 1.418(5) . ? C5 C10 1.405(5) . ? C6 C7 1.353(5) . ? C6 H6 0.9300 . ? C7 C8 1.391(5) . ? C7 H7 0.9300 . ? C8 C9 1.381(5) . ? C8 H8 0.9300 . ? C9 C10 1.409(5) . ? C9 C12 1.508(5) . ? C12 H12a 0.9600 . ? C12 H12b 0.9600 . ? C12 H12c 0.9600 . ? C14 H14a 0.9600 . ? C14 H14b 0.9600 . ? C14 H14c 0.9600 . ? C13 H13 0.9300 . ? C15 H15a 0.9600 . ? C15 H15b 0.9600 . ? C15 H15c 0.9600 . ?