#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:27:33 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306464 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064346.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_7064346 loop_ _publ_author_name 'Rayasingh, Amlan Ranjan' 'Manivannan, Vadivelu' _publ_section_title ; Synthesis, structure, and catalytic- and bio-activity of some metal complexes and a coordination polymer featuring imidazo[1,5-a]pyridine and chromen[4,3-b]pyrrole-4-one ; _journal_issue 16 _journal_name_full 'New Journal of Chemistry' _journal_page_first 6746 _journal_page_last 6760 _journal_paper_doi 10.1039/D6NJ00431H _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C18 H12 Br Cl2 N3 Pd, 0.5[C3H7NO]' _chemical_formula_sum 'C19.5 H15.5 Br Cl2 N3.5 O0.5 Pd' _chemical_formula_weight 564.06 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-04-22 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2025-05-24 deposited with the CCDC. 2026-03-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 118.195(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 26.286(2) _cell_length_b 11.0439(9) _cell_length_c 15.2328(13) _cell_measurement_reflns_used 4567 _cell_measurement_temperature 297.00 _cell_measurement_theta_max 25.13 _cell_measurement_theta_min 2.28 _cell_volume 3897.4(6) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 297.00 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Bruker SMART CCD 1K area detector' _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0492 _diffrn_reflns_av_unetI/netI 0.0619 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 12662 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.165 _diffrn_reflns_theta_max 25.165 _diffrn_reflns_theta_min 1.758 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_target Mo _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.291 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6394 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0718 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.8580. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'metallic yellow' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.923 _exptl_crystal_description block _exptl_crystal_F_000 2208 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.075 _refine_diff_density_max 0.960 _refine_diff_density_min -0.575 _refine_diff_density_rms 0.132 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.160 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 226 _refine_ls_number_reflns 3476 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.160 _refine_ls_R_factor_all 0.0929 _refine_ls_R_factor_gt 0.0662 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0098P)^2^+56.5257P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1096 _refine_ls_wR_factor_ref 0.1199 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2617 _reflns_number_total 3476 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL 107_2pd_0m_a.res in C2/c 107_2pd_0m.res created by SHELXL-2018/3 at 00:57:22 on 22-Apr-2025 REM Old TITL 107_2pd_0m in C2/c REM SHELXT solution in C2/c: R1 0.182, Rweak 0.025, Alpha 0.055 REM 0.536 for 184 systematic absences, Orientation as input REM Formula found by SHELXT: C36 N3 O4 Cl4 Br2 Pd2 CELL 0.71073 26.286 11.0439 15.2328 90 118.195 90 ZERR 8 0.0022 0.0009 0.0013 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Br Cl N O Pd UNIT 156 124 8 16 28 4 8 L.S. 10 PLAN 12 SIZE 0.14 0.075 0.08 TEMP 23.85 CONF list 4 MORE -1 BOND $H fmap 2 acta ABIN REM REM REM WGHT 0.009800 56.525703 FVAR 0.11463 PD1 7 0.710992 0.942211 0.821695 11.00000 0.03004 0.03608 = 0.03156 0.00301 0.00929 0.00105 BR1 3 0.524905 0.764834 0.649279 11.00000 0.04739 0.11790 = 0.08213 0.03188 0.03402 0.01782 CL1 4 0.738659 1.114838 0.914511 11.00000 0.06401 0.04332 = 0.04511 -0.00690 0.01040 -0.00294 CL2 4 0.633995 1.042406 0.700785 11.00000 0.04628 0.04263 = 0.04709 0.00370 -0.00038 0.01105 N1 5 0.776497 0.841705 0.929076 11.00000 0.03113 0.04524 = 0.02861 0.00946 0.01216 0.00481 N2 5 0.691171 0.777281 0.753443 11.00000 0.02314 0.03475 = 0.03409 0.00420 0.00929 0.00628 N3 5 0.653949 0.604323 0.683514 11.00000 0.03325 0.03141 = 0.04065 0.00139 0.01515 0.00097 C1 1 0.820556 0.884576 1.013666 11.00000 0.03674 0.05796 = 0.03274 -0.00218 0.00646 0.00440 AFIX 43 H1 2 0.822213 0.966799 1.027955 11.00000 -1.20000 AFIX 0 C2 1 0.862807 0.809497 1.078773 11.00000 0.04128 0.07661 = 0.03608 0.00563 0.00912 0.00000 AFIX 43 H2 2 0.893029 0.841003 1.136473 11.00000 -1.20000 AFIX 0 C3 1 0.860890 0.688449 1.059566 11.00000 0.03511 0.06878 = 0.04055 0.02087 0.00604 0.02043 AFIX 43 H3 2 0.889168 0.636777 1.104402 11.00000 -1.20000 AFIX 0 C4 1 0.816579 0.644179 0.973052 11.00000 0.03802 0.05120 = 0.03495 0.01591 0.00879 0.01228 AFIX 43 H4 2 0.815289 0.562290 0.957903 11.00000 -1.20000 AFIX 0 C5 1 0.773801 0.721325 0.908314 11.00000 0.03574 0.04609 = 0.03574 0.01006 0.01597 0.00506 C6 1 0.724691 0.686742 0.815774 11.00000 0.02564 0.04094 = 0.03563 0.00393 0.00843 0.00922 C7 1 0.700968 0.574742 0.774855 11.00000 0.02969 0.04582 = 0.03371 0.01407 0.01215 0.01007 C8 1 0.710642 0.453241 0.802817 11.00000 0.05381 0.04265 = 0.04663 0.00969 0.02229 0.01125 AFIX 43 H8 2 0.741309 0.431535 0.863937 11.00000 -1.20000 AFIX 0 C9 1 0.675494 0.367284 0.741157 11.00000 0.07372 0.03495 = 0.06954 0.01035 0.03818 0.00892 AFIX 43 H9 2 0.681646 0.286419 0.760409 11.00000 -1.20000 AFIX 0 C10 1 0.629397 0.399212 0.647534 11.00000 0.06006 0.04407 = 0.06350 -0.00918 0.03128 -0.00961 AFIX 43 H10 2 0.606251 0.338847 0.604729 11.00000 -1.20000 AFIX 0 C11 1 0.618513 0.516468 0.619386 11.00000 0.05223 0.04872 = 0.04456 -0.00028 0.01922 0.00118 AFIX 43 H11 2 0.587796 0.537478 0.558107 11.00000 -1.20000 AFIX 0 C12 1 0.649486 0.727136 0.673296 11.00000 0.02687 0.03857 = 0.03466 0.00219 0.00753 0.00516 C13 1 0.607235 0.785791 0.580164 11.00000 0.03940 0.03729 = 0.03044 -0.00108 0.00628 -0.00675 C14 1 0.624843 0.817352 0.509641 11.00000 0.04451 0.04757 = 0.03260 -0.00742 0.00238 -0.00266 AFIX 43 H14 2 0.662521 0.802333 0.522331 11.00000 -1.20000 AFIX 0 C15 1 0.585968 0.870990 0.420960 11.00000 0.07179 0.05910 = 0.04142 0.00595 0.02185 -0.00471 AFIX 43 H15 2 0.597765 0.892378 0.374319 11.00000 -1.20000 AFIX 0 C16 1 0.531023 0.892569 0.401525 11.00000 0.07174 0.06644 = 0.04690 0.02685 0.00499 0.01857 AFIX 43 H16 2 0.505617 0.929781 0.341997 11.00000 -1.20000 AFIX 0 C17 1 0.512304 0.860694 0.467701 11.00000 0.04349 0.06338 = 0.05269 -0.00234 0.00015 0.00519 AFIX 43 H17 2 0.474265 0.875113 0.453156 11.00000 -1.20000 AFIX 0 C18 1 0.550253 0.806701 0.556742 11.00000 0.03143 0.05552 = 0.03384 0.00436 0.00107 -0.00252 HKLF 4 REM 107_2pd_0m_a.res in C2/c REM wR2 = 0.1199, GooF = S = 1.160, Restrained GooF = 1.160 for all data REM R1 = 0.0662 for 2617 Fo > 4sig(Fo) and 0.0929 for all 3476 data REM 226 parameters refined using 0 restraints END WGHT 0.0001 57.2039 REM Highest difference peak 0.960, deepest hole -0.575, 1-sigma level 0.132 Q1 1 0.5044 0.7551 0.5761 11.00000 0.05 0.96 Q2 1 0.7310 0.9371 0.7719 11.00000 0.05 0.77 Q3 1 0.7279 0.9942 0.7891 11.00000 0.05 0.51 Q4 1 0.7430 0.8796 0.8896 11.00000 0.05 0.51 Q5 1 0.7133 0.9386 0.8901 11.00000 0.05 0.49 Q6 1 0.5101 0.7613 0.6940 11.00000 0.05 0.48 Q7 1 0.6311 0.9025 0.7254 11.00000 0.05 0.47 Q8 1 0.4724 0.8613 0.5023 11.00000 0.05 0.47 Q9 1 0.5286 0.6947 0.6566 11.00000 0.05 0.47 Q10 1 0.7469 1.1308 0.9823 11.00000 0.05 0.46 Q11 1 0.8551 0.8471 1.0178 11.00000 0.05 0.45 Q12 1 0.6991 0.8660 0.8536 11.00000 0.05 0.45 REM The information below was added by Olex2. REM REM R1 = 0.0662 for 2617 Fo > 4sig(Fo) and 0.0929 for all 13042 data REM 226 parameters refined using n/a restraints REM Highest difference peak 0.96, deepest hole -0.57 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0929 REM R1_gt = 0.0662 REM wR_ref = 0.1199 REM GOOF = 1.160 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 13042 REM Reflections_gt = 2617 REM Parameters = 226 REM Hole = -0.57 REM Peak = 0.96 REM Flack = n/a ; _cod_data_source_file d6nj00431h2.cif _cod_data_source_block 2g _cod_depositor_comments 'Adding full bibliography for 7064343--7064354.cif.' _cod_original_formula_sum 'C19.50 H15.50 Br Cl2 N3.50 O0.50 Pd' _cod_database_code 7064346 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.790 _shelx_estimated_absorpt_t_min 0.656 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_fab_file ; -31 1 7 -1.7777 -0.4319 -31 1 8 -0.1813 1.1115 -31 1 9 -1.6598 0.4337 -31 1 10 -3.0942 -0.4726 -30 0 4 5.2411 -1.4301 -30 0 6 2.8892 -0.5839 -30 0 8 0.7788 2.1387 -30 0 10 -0.7079 -0.5430 -30 0 12 -7.9883 -1.0554 -30 2 5 2.2501 0.3184 -30 2 6 0.5314 -0.0755 -30 2 7 0.2043 -0.2573 -30 2 8 0.2309 0.3147 -30 2 9 -3.3371 0.2174 -30 2 10 0.0705 -0.1572 -30 2 11 -1.4571 0.0054 -30 2 12 -1.2128 0.2800 -29 1 2 -0.8562 0.6188 -29 1 3 -1.5800 0.4592 -29 1 4 5.1559 -1.6778 -29 1 5 1.5271 -0.3161 -29 1 6 2.8030 -0.3744 -29 1 7 0.6730 -0.1313 -29 1 8 1.7980 1.8005 -29 1 9 -0.4237 0.4373 -29 1 10 2.4998 -0.5653 -29 1 11 -4.2718 -0.3790 -29 1 12 -5.9514 -0.6276 -29 1 13 1.4912 -0.0589 -29 1 14 -0.4183 0.6094 -29 3 3 -4.9413 0.3240 -29 3 4 7.5721 0.4387 -29 3 5 0.7744 -0.0060 -29 3 6 3.0994 -0.2124 -29 3 7 1.8407 -0.4944 -29 3 8 -2.6165 -0.4105 -29 3 9 -3.3747 0.6910 -29 3 10 1.0145 0.1885 -29 3 11 -0.5311 0.1624 -29 3 12 2.9465 0.0642 -29 5 7 -1.4200 -1.0987 -29 5 8 0.8817 -0.5924 -29 5 9 1.4563 0.7390 -28 0 2 -5.8521 1.2181 -28 0 4 4.4711 -1.9600 -28 0 6 2.9058 -0.8224 -28 0 8 0.8070 2.8458 -28 0 10 8.9624 -0.7299 -28 0 12 -6.8260 -1.5286 -28 0 14 0.4340 1.6159 -28 2 1 -0.2884 0.3994 -28 2 2 -1.1499 0.0363 -28 2 3 -5.2827 0.1187 -28 2 4 4.6934 -0.6497 -28 2 5 0.8311 0.1240 -28 2 6 4.7281 -0.1433 -28 2 7 3.8688 -0.0581 -28 2 8 1.4747 0.4830 -28 2 9 -1.3248 0.4606 -28 2 10 0.1256 -0.1743 -28 2 11 -4.1632 -0.0987 -28 2 12 0.8332 -0.0881 -28 2 13 0.2124 -0.3429 -28 2 14 -3.6295 -0.0145 -28 4 3 -0.0031 0.6629 -28 4 4 5.6970 0.2467 -28 4 5 -0.3223 -0.3371 -28 4 6 4.5533 0.1984 -28 4 7 -1.2200 -0.7171 -28 4 8 -2.0879 -0.5872 -28 4 9 -1.1793 0.8257 -28 4 10 1.0156 0.1580 -28 4 11 0.0370 0.1147 -28 4 12 4.6995 -0.0779 -28 4 13 -1.3300 -0.1635 -28 6 8 3.0066 -0.4697 -27 1 1 -4.3905 0.8073 -27 1 2 -3.9660 1.0072 -27 1 3 -1.1120 0.7286 -27 1 4 1.7764 -1.8310 -27 1 5 -1.7781 -0.4429 -27 1 6 3.3774 -0.2349 -27 1 7 2.1190 0.0945 -27 1 8 1.4953 1.9572 -27 1 9 3.2632 0.4208 -27 1 10 6.2932 -0.6264 -27 1 11 -3.7419 -0.1057 -27 1 12 -1.4065 -0.9023 -27 1 13 0.5015 -0.0815 -27 1 14 0.0709 0.7977 -27 1 15 -3.5867 0.0563 -27 3 1 2.4300 -0.0945 -27 3 2 -6.5614 -0.4660 -27 3 3 -5.1492 0.6942 -27 3 4 4.1691 0.3016 -27 3 5 0.7047 -0.2398 -27 3 6 7.8097 -0.2510 -27 3 7 2.8529 -0.3852 -27 3 8 0.3700 -0.0732 -27 3 9 -3.3698 0.9120 -27 3 10 -0.2945 0.0506 -27 3 11 -0.6494 0.0035 -27 3 12 4.7020 -0.1519 -27 3 13 -1.5516 -0.5707 -27 3 14 -7.1644 0.1546 -27 5 2 -6.7335 -0.4023 -27 5 3 4.8137 -0.0643 -27 5 4 -0.5486 0.1398 -27 5 5 -0.3246 0.3185 -27 5 6 1.0902 0.3919 -27 5 7 -0.7477 -0.9661 -27 5 8 2.1162 -0.6589 -27 5 9 -0.1688 0.4738 -27 5 10 -1.0129 0.2561 -27 5 11 -1.2262 0.1874 -27 5 12 5.9817 0.0579 -26 0 2 -6.2522 1.6144 -26 0 4 1.4372 -2.4376 -26 0 6 1.2269 -0.0729 -26 0 8 -1.0064 2.9614 -26 0 10 8.0106 -1.3503 -26 0 12 0.3919 -1.3492 -26 0 14 1.9401 1.9637 -26 0 16 -2.7736 -0.3563 -26 2 1 -0.8066 0.5600 -26 2 2 -2.3969 -0.0057 -26 2 3 -4.3627 0.6334 -26 2 4 -2.1893 -0.6103 -26 2 5 -2.4923 0.0286 -26 2 6 6.5527 -0.0182 -26 2 7 3.4981 -0.0648 -26 2 8 4.1079 0.5561 -26 2 9 0.2877 0.5573 -26 2 10 1.0626 -0.0579 -26 2 11 -1.3703 -0.0099 -26 2 12 3.5251 -0.2686 -26 2 13 1.5188 -0.3194 -26 2 14 -2.7565 0.0409 -26 2 15 -5.4279 0.5307 -26 4 1 1.5659 -0.3586 -26 4 2 -11.0587 -0.1280 -26 4 3 0.9918 0.5788 -26 4 4 1.6721 0.1147 -26 4 5 1.9323 -0.4779 -26 4 6 3.9331 0.0872 -26 4 7 0.6231 -0.3473 -26 4 8 1.1387 -0.2372 -26 4 9 -2.3384 0.7442 -26 4 10 1.1562 0.0413 -26 4 11 -0.9816 0.0102 -26 4 12 5.7684 -0.1397 -26 4 13 -3.4430 -0.2324 -26 4 14 -5.5487 0.1902 -26 6 2 -1.0926 -0.6865 -26 6 3 3.3323 -0.2421 -26 6 4 -7.7213 0.6482 -26 6 5 0.2939 0.3593 -26 6 6 -0.6087 -0.0222 -26 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3 1 2.2156 0.4041 19 3 2 -4.8512 -0.0888 19 3 3 2.3001 0.4315 19 3 4 6.2803 -0.0278 19 3 5 -6.8464 -0.5523 19 3 6 -2.5214 -0.1495 19 3 7 3.0278 -0.1034 19 5 0 2.5025 -0.6863 19 5 1 1.1476 0.5422 19 5 2 -6.1101 0.0198 19 5 3 -1.2570 0.0095 19 5 4 0.0292 0.2489 19 5 5 0.9916 0.1002 19 5 6 3.0073 -0.3874 19 7 0 0.4367 -0.3416 19 7 1 1.2112 -0.3096 19 7 2 -10.0047 0.1751 19 7 3 -5.9130 0.0852 19 7 4 6.8661 0.4648 19 9 0 -4.0785 -0.1728 19 9 1 -1.4908 0.1350 20 0 0 -1.6418 3.6549 20 0 2 7.9845 -0.9317 20 0 4 -2.1957 -1.6998 20 0 6 11.0498 0.7218 20 2 0 -2.8317 0.6677 20 2 1 3.1469 0.3606 20 2 2 -2.7782 -0.1823 20 2 3 1.0898 -0.0220 20 2 4 6.4167 -0.3271 20 2 5 -1.3332 -0.0879 20 2 6 -0.2049 -0.2649 20 4 0 3.5925 -0.4592 20 4 1 2.7677 0.4807 20 4 2 -7.7300 0.2024 20 4 3 4.2221 0.2887 20 4 4 0.3585 -0.1392 20 4 5 -4.5409 -0.2202 20 6 0 1.7886 -0.3756 20 6 1 0.2911 0.1563 20 6 2 -7.3921 -0.1252 20 6 3 -4.1532 -0.0173 20 6 4 1.5834 0.5702 20 8 0 0.0996 -0.4796 20 8 1 -0.6170 -0.1214 20 8 2 -9.0082 0.2342 21 1 0 -4.2952 2.3277 21 1 1 3.5747 0.1803 21 1 2 2.2221 -0.5402 21 1 3 -1.0576 0.3044 21 1 4 0.1555 -1.0525 21 1 5 3.0553 0.0658 21 1 6 8.7421 0.1399 21 3 0 -0.3351 0.1020 21 3 1 3.6464 0.6488 21 3 2 -4.8958 -0.1598 21 3 3 7.7804 0.2154 21 3 4 1.2388 0.0850 21 3 5 -3.6345 -0.3653 21 5 0 7.7420 -0.7411 21 5 1 -1.7118 0.4928 21 5 2 -7.9648 0.2296 21 5 3 1.8882 -0.1482 21 5 4 -1.0442 0.1501 21 7 0 0.9308 -0.1792 21 7 1 0.5340 -0.2909 21 7 2 -7.4201 0.0531 22 0 0 -6.1688 3.4989 22 0 2 4.0099 -1.3085 22 0 4 -5.4605 -0.8585 22 2 0 -3.6144 0.5536 22 2 1 1.3708 0.4739 22 2 2 -2.7221 -0.0719 22 2 3 6.9099 -0.0644 22 2 4 0.7198 -0.1660 22 2 5 0.6081 0.1027 22 4 0 8.4474 -0.1968 22 4 1 1.9460 0.3780 22 4 2 -4.4136 0.0860 22 4 3 5.5320 0.2271 22 4 4 -2.8682 -0.0677 22 6 0 4.0660 -0.4007 22 6 1 -4.7042 0.2673 22 6 2 -5.3670 0.0120 22 8 0 3.3761 -0.2832 23 1 0 -4.4959 2.0963 23 1 1 -0.3607 -0.0003 23 1 2 -0.1893 -0.5058 23 1 3 2.0742 0.4199 23 1 4 -4.0180 -0.5152 23 3 0 0.4495 0.2689 23 3 1 -0.2836 0.7863 23 3 2 0.7303 -0.2124 23 3 3 9.2897 0.0262 23 3 4 -3.7114 0.1947 23 5 0 11.8554 -0.6199 23 5 1 -3.1212 0.1917 23 5 2 -4.6621 0.2943 23 7 0 1.2205 0.0169 24 0 0 -2.2175 2.9659 24 0 2 1.0834 -1.1331 24 2 0 -4.1053 0.4070 24 2 1 -4.5032 0.4217 24 2 2 0.5411 0.1395 24 2 3 6.8075 -0.0240 24 4 0 7.1475 0.2517 24 4 1 0.3072 0.1994 24 4 2 1.6980 -0.1344 24 6 0 6.2691 -0.4507 25 1 0 -2.2648 1.5902 25 1 1 -4.1317 -0.1945 25 1 2 1.1672 -0.2483 25 3 0 -2.5536 0.4120 25 3 1 -3.0047 0.7866 25 3 2 3.4719 -0.1650 25 5 0 8.5108 -0.3343 26 0 0 0.6014 1.9430 26 2 0 -5.9259 0.2061 26 2 1 -3.8942 0.2801 26 4 0 1.1893 0.5763 27 1 0 -3.5836 0.8239 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.71099(3) 0.94221(6) 0.82169(5) 0.0347(2) Uani 1 1 d . . . . . Br1 Br 0.52491(5) 0.76483(13) 0.64928(9) 0.0811(4) Uani 1 1 d . . . . . Cl1 Cl 0.73866(11) 1.1148(2) 0.91451(17) 0.0571(7) Uani 1 1 d . . . . . Cl2 Cl 0.63399(10) 1.0424(2) 0.70078(17) 0.0544(6) Uani 1 1 d . . . . . N1 N 0.7765(3) 0.8417(6) 0.9291(5) 0.0358(16) Uani 1 1 d . . . . . N2 N 0.6912(3) 0.7773(6) 0.7534(5) 0.0324(15) Uani 1 1 d . . . . . N3 N 0.6539(3) 0.6043(6) 0.6835(5) 0.0360(16) Uani 1 1 d . . . . . C1 C 0.8206(4) 0.8846(9) 1.0137(6) 0.047(2) Uani 1 1 d . . . . . H1 H 0.822213 0.966799 1.027955 0.056 Uiso 1 1 calc R U . . . C2 C 0.8628(4) 0.8095(10) 1.0788(7) 0.055(3) Uani 1 1 d . . . . . H2 H 0.893029 0.841003 1.136473 0.066 Uiso 1 1 calc R U . . . C3 C 0.8609(4) 0.6884(9) 1.0596(7) 0.053(3) Uani 1 1 d . . . . . H3 H 0.889168 0.636777 1.104402 0.064 Uiso 1 1 calc R U . . . C4 C 0.8166(3) 0.6442(8) 0.9731(6) 0.045(2) Uani 1 1 d . . . . . H4 H 0.815289 0.562290 0.957903 0.054 Uiso 1 1 calc R U . . . C5 C 0.7738(3) 0.7213(8) 0.9083(6) 0.040(2) Uani 1 1 d . . . . . C6 C 0.7247(3) 0.6867(8) 0.8158(6) 0.037(2) Uani 1 1 d . . . . . C7 C 0.7010(3) 0.5747(8) 0.7749(6) 0.038(2) Uani 1 1 d . . . . . C8 C 0.7106(4) 0.4532(8) 0.8028(7) 0.048(2) Uani 1 1 d . . . . . H8 H 0.741309 0.431535 0.863937 0.058 Uiso 1 1 calc R U . . . C9 C 0.6755(4) 0.3673(9) 0.7412(8) 0.058(3) Uani 1 1 d . . . . . H9 H 0.681646 0.286419 0.760409 0.069 Uiso 1 1 calc R U . . . C10 C 0.6294(4) 0.3992(9) 0.6475(7) 0.055(3) Uani 1 1 d . . . . . H10 H 0.606251 0.338847 0.604729 0.066 Uiso 1 1 calc R U . . . C11 C 0.6185(4) 0.5165(8) 0.6194(7) 0.050(2) Uani 1 1 d . . . . . H11 H 0.587796 0.537478 0.558107 0.060 Uiso 1 1 calc R U . . . C12 C 0.6495(3) 0.7271(7) 0.6733(6) 0.036(2) Uani 1 1 d . . . . . C13 C 0.6072(4) 0.7858(7) 0.5802(6) 0.040(2) Uani 1 1 d . . . . . C14 C 0.6248(4) 0.8174(8) 0.5096(6) 0.048(2) Uani 1 1 d . . . . . H14 H 0.662521 0.802333 0.522331 0.058 Uiso 1 1 calc R U . . . C15 C 0.5860(5) 0.8710(9) 0.4210(7) 0.059(3) Uani 1 1 d . . . . . H15 H 0.597765 0.892378 0.374319 0.071 Uiso 1 1 calc R U . . . C16 C 0.5310(5) 0.8926(10) 0.4015(8) 0.071(3) Uani 1 1 d . . . . . H16 H 0.505617 0.929781 0.341997 0.085 Uiso 1 1 calc R U . . . C17 C 0.5123(4) 0.8607(9) 0.4677(7) 0.062(3) Uani 1 1 d . . . . . H17 H 0.474265 0.875113 0.453156 0.075 Uiso 1 1 calc R U . . . C18 C 0.5503(4) 0.8067(8) 0.5567(6) 0.046(2) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.0300(3) 0.0361(4) 0.0316(4) 0.0030(3) 0.0093(3) 0.0010(3) Br1 0.0474(6) 0.1179(11) 0.0821(9) 0.0319(8) 0.0340(6) 0.0178(7) Cl1 0.0640(16) 0.0433(14) 0.0451(14) -0.0069(11) 0.0104(12) -0.0029(12) Cl2 0.0463(13) 0.0426(13) 0.0471(14) 0.0037(11) -0.0004(11) 0.0111(11) N1 0.031(4) 0.045(4) 0.029(4) 0.009(3) 0.012(3) 0.005(3) N2 0.023(4) 0.035(4) 0.034(4) 0.004(3) 0.009(3) 0.006(3) N3 0.033(4) 0.031(4) 0.041(4) 0.001(3) 0.015(3) 0.001(3) C1 0.037(5) 0.058(6) 0.033(5) -0.002(5) 0.006(4) 0.004(5) C2 0.041(6) 0.077(8) 0.036(5) 0.006(5) 0.009(5) 0.000(5) C3 0.035(5) 0.069(7) 0.041(6) 0.021(5) 0.006(5) 0.020(5) C4 0.038(5) 0.051(6) 0.035(5) 0.016(4) 0.009(4) 0.012(4) C5 0.036(5) 0.046(6) 0.036(5) 0.010(4) 0.016(4) 0.005(4) C6 0.026(4) 0.041(5) 0.036(5) 0.004(4) 0.008(4) 0.009(4) C7 0.030(4) 0.046(6) 0.034(5) 0.014(4) 0.012(4) 0.010(4) C8 0.054(6) 0.043(5) 0.047(6) 0.010(5) 0.022(5) 0.011(5) C9 0.074(7) 0.035(5) 0.070(7) 0.010(5) 0.038(6) 0.009(5) C10 0.060(7) 0.044(6) 0.063(7) -0.009(5) 0.031(6) -0.010(5) C11 0.052(6) 0.049(6) 0.045(6) 0.000(5) 0.019(5) 0.001(5) C12 0.027(5) 0.039(5) 0.035(5) 0.002(4) 0.008(4) 0.005(4) C13 0.039(5) 0.037(5) 0.030(5) -0.001(4) 0.006(4) -0.007(4) C14 0.045(5) 0.048(6) 0.033(5) -0.007(4) 0.002(4) -0.003(5) C15 0.072(8) 0.059(7) 0.041(6) 0.006(5) 0.022(6) -0.005(6) C16 0.072(8) 0.066(7) 0.047(6) 0.027(6) 0.005(6) 0.019(6) C17 0.043(6) 0.063(7) 0.053(7) -0.002(5) 0.000(5) 0.005(5) C18 0.031(5) 0.056(6) 0.034(5) 0.004(4) 0.001(4) -0.003(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u 2 0 0 939.91 24.5 4 0 0 1405.36 37.1 -4 0 0 1454.85 37.3 -4 0 0 1337.27 37.5 4 0 0 1415.66 37.6 -6 0 0 655.13 20.6 6 0 0 624.64 21.1 -6 0 0 632.54 21.1 6 0 0 636.04 20.4 -8 0 0 424.66 16.4 8 0 0 436.86 16.5 -8 0 0 402.46 17 8 0 0 421.66 17.2 10 0 0 349.96 16 -10 0 0 326.47 15.1 -10 0 0 326.37 15.8 10 0 0 298.77 14.6 -12 0 0 1507.05 47.8 12 0 0 1508.85 46.7 -12 0 0 1486.05 46.4 12 0 0 1516.95 48.2 -14 0 0 322.07 17.1 -14 0 0 342.57 18.5 14 0 0 295.27 16.5 14 0 0 374.76 18.6 16 0 0 358.36 18.8 -16 0 0 304.77 18.1 -16 0 0 357.36 20 16 0 0 325.07 19.3 18 0 0 74.19 9.1 -18 0 0 88.19 10.3 20 0 0 77.19 9.2 -20 0 0 83.39 11 -22 0 0 61.59 11.5 -24 0 0 7.4 4.1 1 -1 0 114.09 5 -1 -1 0 112.09 5 1 1 0 104.69 4.9 -1 1 0 116.99 5.1 1 1 0 118.19 3.9 -1 1 0 110.19 4.9 3 -1 0 237.48 10.4 -3 -1 0 271.87 10.1 -3 -1 0 294.27 8 -3 -1 0 280.47 10.1 3 -1 0 282.07 9.8 -3 1 0 267.87 10.8 3 1 0 255.57 7.8 -3 1 0 282.67 9.8 3 1 0 285.57 10.2 -5 -1 0 416.06 14.7 -5 -1 0 438.66 13.1 5 -1 0 394.76 14.1 -5 -1 0 416.26 14.8 5 -1 0 404.26 15.8 5 1 0 394.96 14.4 -5 1 0 389.66 14.1 -5 1 0 408.36 15.9 5 1 0 363.56 12.6 7 -1 0 599.54 20.6 7 -1 0 578.24 22.4 -7 -1 0 577.24 19.3 -7 -1 0 575.04 20.8 -7 -1 0 636.64 21.3 7 1 0 621.34 19.7 7 1 0 603.84 20.9 -7 1 0 616.14 20.7 9 -1 0 585.34 23.7 9 -1 0 577.44 21.3 -9 -1 0 539.65 21.1 -9 -1 0 588.94 20.5 -9 1 0 589.04 23.8 -9 1 0 557.64 21 9 1 0 551.54 20.4 9 1 0 602.44 21.8 -11 -1 0 403.06 18.4 11 -1 0 427.36 18.5 -11 -1 0 434.26 18 11 -1 0 389.56 19.8 11 1 0 427.86 18.1 11 1 0 366.46 17.6 -11 1 0 435.26 20.6 -11 1 0 421.46 18.1 -13 -1 0 9.3 2.5 13 -1 0 7.3 2.7 -13 -1 0 1.7 2.2 13 -1 0 1.2 2.1 -13 -1 0 -0.3 2.3 13 1 0 4.1 2.5 -13 1 0 8.4 3 13 1 0 5 2.5 15 -1 0 76.09 8.5 -15 -1 0 54.39 7.4 -15 -1 0 73.89 8 -15 -1 0 69.79 8.1 15 -1 0 75.19 8.3 -15 1 0 87.89 8 15 1 0 67.69 7.9 -15 1 0 68.89 8 15 1 0 82.79 8.1 -17 -1 0 187.78 14 17 -1 0 214.98 14.8 -17 -1 0 209.98 14.7 -17 -1 0 205.28 14.6 17 1 0 190.28 14.1 17 1 0 201.68 14.2 -17 1 0 224.98 16.7 -17 1 0 168.78 14.1 -19 -1 0 40.1 7.9 19 -1 0 37 7.2 -19 -1 0 35.5 8.1 19 1 0 29.3 7 -19 1 0 30.7 7.8 -21 -1 0 29.7 7.5 -21 -1 0 56.69 9.5 21 -1 0 50.39 9.5 21 1 0 42.6 7.9 -21 1 0 47.8 10.2 -23 1 0 65.59 9.1 -25 1 0 4.8 4.4 0 -2 0 3.5 1.1 0 -2 0 2.7 1.2 0 2 0 2.5 1.3 0 2 0 2.2 1 2 -2 0 1708.63 45.3 2 -2 0 1633.24 45.1 -2 -2 0 1646.64 41.1 -2 -2 0 1561.84 45.2 -2 2 0 1690.93 45.1 2 2 0 1670.03 41.2 -2 2 0 1670.53 45.5 2 2 0 1683.23 45.5 -4 -2 0 44.1 4.2 -4 -2 0 36.9 4 4 -2 0 49.6 4.9 4 -2 0 36.9 3.8 4 2 0 45.1 4.3 4 2 0 38.6 2 -4 2 0 42.8 4.7 -4 2 0 36.8 3.9 6 -2 0 172.98 9.4 6 -2 0 169.88 10.6 -6 -2 0 173.88 9.7 -6 -2 0 177.28 9.8 -6 -2 0 162.68 6.5 -6 2 0 163.08 10.5 6 2 0 163.68 9.5 6 2 0 162.68 9.5 -6 2 0 172.68 9.2 6 2 0 177.08 6.6 8 -2 0 69.89 7 -8 -2 0 73.69 6.5 8 -2 0 67.49 5.9 -8 -2 0 72.29 6.6 -8 -2 0 68.59 4.4 8 2 0 58.09 4.4 -8 2 0 79.09 7.6 -8 2 0 69.49 5.8 8 2 0 64.19 6.2 -10 -2 0 280.77 14.8 10 -2 0 285.27 16.7 10 -2 0 315.67 14.9 -10 -2 0 312.07 15.6 -10 2 0 321.17 17.7 10 2 0 300.97 15.3 -10 2 0 284.67 14.4 10 2 0 276.77 12.4 -12 -2 0 245.58 13.9 -12 -2 0 238.08 14.4 12 -2 0 232.18 15.5 -12 -2 0 248.88 12.3 12 -2 0 209.98 13.1 -12 2 0 236.98 13 -12 2 0 229.98 15.9 12 2 0 223.88 11.9 12 2 0 207.98 13.3 14 -2 0 675.03 27.8 -14 -2 0 686.73 28 -14 -2 0 652.83 25.1 -14 -2 0 668.13 27.8 14 2 0 729.43 28.7 -14 2 0 599.94 25.9 -14 2 0 628.44 30.1 14 2 0 649.34 25 -16 -2 0 9.1 3.7 -16 -2 0 20.7 5.2 -16 -2 0 11.8 4.2 16 -2 0 8.1 3.4 16 2 0 8.8 3.5 -16 2 0 14.4 5.7 -16 2 0 18.3 4.1 16 2 0 14.2 3.6 -18 -2 0 82.39 8.1 18 -2 0 72.49 9.1 -18 -2 0 70.89 9.1 -18 2 0 82.89 11.1 18 2 0 98.99 10.6 -20 -2 0 81.49 10 -20 -2 0 61.49 8.5 20 -2 0 71.69 9.6 20 2 0 73.49 9.9 -20 2 0 83.89 14 22 2 0 -2 3.1 -22 2 0 2.1 4.4 -24 2 0 244.18 21.9 -26 2 0 101.49 11.4 1 -3 0 227.08 10.5 1 -3 0 204.58 11 -1 -3 0 222.58 11.5 -1 -3 0 219.48 9 1 3 0 211.58 9.1 -1 3 0 229.68 11.4 -1 3 0 252.57 11.2 1 3 0 203.68 11 3 -3 0 802.92 27 3 -3 0 791.22 27 -3 -3 0 789.82 21.7 -3 -3 0 808.02 27.4 3 3 0 792.02 27.1 -3 3 0 789.42 27.3 -3 3 0 767.62 26.4 3 3 0 811.32 21.9 -5 -3 0 66.19 6.1 -5 -3 0 68.49 6.5 5 -3 0 73.29 6.4 5 -3 0 77.09 7.1 -5 3 0 66.99 6.8 5 3 0 70.69 6.3 -5 3 0 62.19 5.9 7 -3 0 67.59 7.5 7 -3 0 74.29 6.7 -7 -3 0 77.29 7.3 -7 -3 0 71.39 6.9 -7 3 0 67.89 7.2 -7 3 0 64.69 6.1 7 3 0 58.79 6.5 -9 -3 0 32.2 5.5 9 -3 0 20.4 4.8 -9 -3 0 27.4 2.7 -9 -3 0 29.6 5.7 9 -3 0 23.3 4.5 9 3 0 25.9 5.4 9 3 0 32.5 2.7 -9 3 0 19.2 4.6 -9 3 0 23.6 5.6 -11 -3 0 105.29 9.5 11 -3 0 96.99 8.5 -11 -3 0 103.09 9.4 -11 -3 0 99.59 6.3 11 -3 0 86.79 9.9 -11 3 0 106.39 9.2 -11 3 0 109.69 10.5 11 3 0 98.69 6.3 -13 -3 0 70.09 7.9 -13 -3 0 54.29 5.5 13 -3 0 64.99 7.9 -13 3 0 64.79 7.1 13 3 0 55.39 7.4 13 3 0 57.39 5.9 -13 3 0 72.69 9.5 -15 -3 0 89.59 7.2 15 -3 0 71.89 8.6 -15 -3 0 115.89 11.6 -15 -3 0 93.79 9.3 15 3 0 105.39 7.7 -15 3 0 83.59 11 -15 3 0 73.69 9.9 15 3 0 92.09 9.8 -17 -3 0 35.6 8 17 -3 0 49.3 9.1 -17 -3 0 36.6 6.4 17 3 0 43 8.3 -17 3 0 42.6 9.1 19 -3 0 81.19 9.8 -19 -3 0 55.79 10.5 19 3 0 58.59 10.2 -19 3 0 71.19 10.2 -21 -3 0 29.1 7.8 -21 3 0 17.4 6.8 21 3 0 15.7 6.7 -23 3 0 54.79 13 -25 3 0 11.1 7.6 0 -4 0 3.3 1.7 0 -4 0 1.8 1.5 0 4 0 4 1.7 0 4 0 4 2.3 2 -4 0 396.06 18.3 -2 -4 0 391.96 14.2 2 -4 0 423.26 17.5 -2 -4 0 402.86 18.6 -2 4 0 400.96 17.6 2 4 0 384.66 18.2 2 4 0 400.16 14.7 -2 4 0 397.86 18.1 4 -4 0 2.4 2.1 4 -4 0 2.6 1.9 -4 -4 0 0.9 1.2 -4 -4 0 2.2 1 -4 4 0 2 1.8 -4 4 0 3.6 1.2 4 4 0 1.1 1.6 4 4 0 2.6 1 6 -4 0 127.69 9.8 -6 -4 0 109.79 9.6 6 -4 0 124.29 10.3 -6 -4 0 145.19 10.3 6 4 0 126.69 10.1 -6 4 0 124.99 10.6 -6 4 0 120.29 9.4 8 -4 0 22.3 5 8 -4 0 26.6 6.1 -8 -4 0 23.9 5.3 -8 -4 0 22.3 5.6 -8 4 0 22.7 4.7 -8 4 0 28.5 6.2 8 4 0 29.6 4.3 -10 -4 0 32.5 6.6 10 -4 0 41.9 7.2 10 -4 0 41 7.5 -10 -4 0 45.8 6.4 -10 4 0 38.8 5.3 -10 4 0 44.8 8.5 10 4 0 41.6 7.7 -12 -4 0 258.77 10 -12 -4 0 263.67 16.9 -12 -4 0 265.57 17.1 12 -4 0 233.68 15.5 12 4 0 246.18 9.6 -12 4 0 245.68 14.8 -12 4 0 238.38 18 -14 -4 0 4.1 3.2 14 -4 0 7.6 2.9 -14 -4 0 5.5 2.3 -14 4 0 9.5 2.4 -14 4 0 -0.8 4.7 16 -4 0 54.79 9.2 -16 -4 0 63.69 7.7 -16 4 0 57.69 11 -16 4 0 54.39 12.1 -18 -4 0 18.5 7.8 18 -4 0 20.6 6.4 -18 4 0 22.6 7.3 -20 -4 0 28.2 8 20 -4 0 22.1 6.9 -20 4 0 25.2 8.4 -22 -4 0 24.5 9.7 -22 4 0 20.3 7.1 -24 4 0 0.4 6.3 -1 -5 0 170.78 12.3 1 -5 0 150.18 9.9 1 -5 0 148.29 11.2 -1 -5 0 148.49 9 1 5 0 154.58 11.9 -1 5 0 164.08 11.6 1 5 0 143.99 9.3 -1 5 0 140.49 10 3 -5 0 -0.5 1.8 3 -5 0 1.2 0.9 -3 -5 0 -2.6 1.7 -3 5 0 5.6 1.9 3 5 0 1.9 1.5 3 5 0 3.6 1.2 5 -5 0 12.6 4.3 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9.1 -11 3 15 11.6 5.7 -9 3 15 13.3 7.4 9 3 -15 17.9 5.6 -7 -3 15 9.3 8.1 -7 3 15 14.1 7.6 -5 -3 15 58.79 18.2 -5 3 15 53.39 14.3 5 3 -15 52.99 13 -3 3 15 87.49 11 -1 3 15 55.39 13.9 1 3 -15 56.49 12.7 1 3 15 16.8 6.8 -1 3 -15 24.7 5.6 24 -4 -15 23.4 11.4 -24 -4 15 28.6 10.4 -24 4 15 55.39 12.6 24 4 -15 16.2 13.1 -22 -4 15 88.29 16.9 22 -4 -15 80.39 17.7 22 4 -15 81.99 11.8 -22 4 15 77.89 17.6 20 -4 -15 9.6 6.8 -20 -4 15 16.7 7.7 -20 4 15 15.1 9.4 18 -4 -15 4.3 9.5 -18 -4 15 14.7 4.4 -18 -4 15 10 4.4 -18 4 15 8 6.9 16 -4 -15 15.6 6.8 -16 -4 15 10.5 7 -16 -4 15 9.8 6.4 16 4 -15 20.1 9.2 -14 -4 15 72.29 13.3 14 -4 -15 91.89 15.1 -14 -4 15 65.69 13.6 14 4 -15 62.29 10.3 -12 -4 15 25.3 7.7 -12 4 15 40 13.4 10 -4 -15 75.39 13.8 -10 -4 15 76.89 17.3 -10 4 15 51.89 14.9 10 4 -15 45.8 10.9 -8 -4 15 5.1 7.7 8 4 -15 4.7 6.3 -8 4 15 13.4 9.1 6 4 -15 18.9 6.7 -6 4 15 18.5 8.8 4 4 -15 32.4 7.8 -4 4 15 37 7.8 -2 4 15 50.69 15.5 2 4 -15 40 12.3 0 4 15 71.89 19.1 0 4 -15 118.19 15.6 -23 -5 15 8.7 8.2 23 -5 -15 21.6 9.4 -23 5 15 9.5 8.3 23 5 -15 6.3 9.8 21 -5 -15 -4.1 7.1 -21 -5 15 0.6 6.7 21 5 -15 16.6 7.3 -21 5 15 5.2 6.9 -19 -5 15 90.39 17.5 19 -5 -15 98.29 19.1 -19 5 15 89.29 17 19 5 -15 112.89 12.8 -17 -5 15 47.1 11.3 17 -5 -15 39.6 11.2 17 5 -15 49.1 11.1 15 -5 -15 117.29 16.1 -15 -5 15 138.19 15.2 -15 -5 15 176.48 15.1 -15 5 15 132.89 22.6 15 5 -15 133.69 14.8 13 -5 -15 17.8 8.7 -13 -5 15 9.7 6.6 -13 -5 15 5.2 8.5 -11 -5 15 17.3 7.3 11 5 -15 8.6 5.6 -11 5 15 9.6 6.9 -9 -5 15 7.6 4.1 9 5 -15 -3 4.8 -9 5 15 -7.1 4.2 -7 5 15 41.7 9 7 5 -15 40.1 9.8 -5 5 15 135.79 16.9 5 5 -15 119.99 15.6 -3 5 15 184.18 18.6 -1 5 15 17 11.3 1 5 -15 17.2 9.7 20 -6 -15 71.39 20 -20 -6 15 34.6 13.9 -20 6 15 17.7 12.2 -18 -6 15 16.6 7.9 18 -6 -15 14.8 9 -18 6 15 18.9 8 18 6 -15 28.1 8.6 -16 -6 15 15.1 5.1 16 -6 -15 40.2 10.5 16 6 -15 28.3 7.5 -16 6 15 1.7 9.7 14 -6 -15 89.39 18.1 -14 -6 15 59.69 14.6 -14 -6 15 42.7 12.6 -14 6 15 53.89 15.4 12 -6 -15 62.89 15.4 -12 -6 15 85.39 11.9 12 6 -15 50.59 12.3 -12 6 15 84.59 17 -10 -6 15 25.5 8.4 10 -6 -15 3.9 10.7 10 6 -15 9.1 7.8 -8 6 15 90.69 17.2 -6 6 15 17.1 10.3 6 6 -15 17.2 7.7 4 6 -15 0.2 6 -4 6 15 10.9 8.9 -17 -7 15 21.7 9.7 17 -7 -15 29.4 12.4 -17 7 15 23.6 11.3 -15 -7 15 -1.3 8.5 -15 7 15 10.4 7.5 13 -7 -15 45.7 11.6 -13 7 15 26.1 9.7 -11 -7 15 8.7 5.5 11 -7 -15 9.5 7.1 11 7 -15 12.6 7 -11 7 15 0.4 7.1 -9 7 15 -3.4 7.3 9 7 -15 20.1 5.6 -7 7 15 16.6 9.1 7 7 -15 16.3 7.2 26 0 -16 45.5 10.4 -26 0 16 33 8.6 -24 0 16 54.29 12.5 24 0 -16 85.89 14.3 -22 0 16 27.1 11.2 -20 0 16 103.89 18.7 20 0 -16 132.49 15.3 18 0 -16 7.3 7.6 -18 0 16 -8 5.1 -16 0 16 41.8 11.5 16 0 -16 29.6 9.4 14 0 -16 21.3 8.9 -14 0 16 31.1 9.4 -12 0 16 26.7 9.1 -10 0 16 138.89 18.7 -8 0 16 115.49 15.7 -6 0 16 53.99 14.3 -4 0 16 23.2 13.4 -2 0 16 -4.5 5.7 2 0 -16 7.2 4.6 0 0 -16 17.8 12.6 0 0 16 14.1 10.9 -25 -1 16 16.3 8.1 25 -1 -16 17 7.9 25 1 -16 14.5 10.1 -25 1 16 40.5 11.7 -23 -1 16 3.6 4.4 23 -1 -16 -2.1 10.1 -21 -1 16 11.9 5.7 21 -1 -16 17.4 9.1 -21 1 16 8.1 5.9 19 -1 -16 38.2 10.7 -19 -1 16 37.5 10.6 -19 1 16 40 14 19 1 -16 36.6 11.3 17 -1 -16 52.29 13.8 17 1 -16 45.2 13.9 -17 1 16 25.5 11 15 -1 -16 149.49 14.7 -15 -1 16 132.49 14.3 15 1 -16 97.09 14 -15 1 16 128.79 21.8 -13 -1 16 97.09 12.6 13 -1 -16 102.59 23.8 -13 1 16 83.09 16.8 -11 -1 16 31.4 9.6 -11 1 16 33.5 12.8 -9 -1 16 -4.1 4.2 -9 1 16 -4.8 4 -7 -1 16 14.5 6.2 -7 1 16 1.3 7.9 -5 -1 16 -3 10.1 5 1 -16 18.9 7.8 -5 1 16 6 9.2 -3 -1 16 44.1 16.2 3 1 -16 38.9 13.9 -1 -1 16 70.19 16.8 1 1 -16 43.7 15.4 -1 1 16 55.99 14.6 24 -2 -16 7.9 11.3 -24 -2 16 20.6 11.3 24 2 -16 11.5 8.9 -24 2 16 29.3 12.4 -22 -2 16 92.79 11.2 22 -2 -16 121.99 13.8 -20 -2 16 18.3 3.8 20 2 -16 18.8 6.8 -20 2 16 26.4 8 -18 -2 16 42.2 11.9 18 -2 -16 47.5 11.8 18 2 -16 41.9 11.2 -18 2 16 17.9 10.5 -16 2 16 12.6 7.3 16 2 -16 13.7 5 14 -2 -16 0.3 4.6 -14 2 16 -3.9 6.1 -12 2 16 106.79 12.1 -10 -2 16 19.2 10.5 -10 2 16 25.7 12.4 -8 -2 16 10.8 8.1 -8 2 16 22.8 9.7 -6 -2 16 19.6 11.5 6 2 -16 -2 4.3 -6 2 16 0.1 9.3 4 2 -16 9.6 7.5 -2 -2 16 32.3 9.8 2 2 -16 1.8 6.1 -2 2 16 12.1 10.5 23 -3 -16 10.7 10.6 -23 3 16 16.5 6.3 23 3 -16 26 9.4 -21 -3 16 21 5.2 21 -3 -16 36.2 9.1 21 3 -16 23.3 8 -19 -3 16 12 4.3 19 -3 -16 7.1 9.7 -19 3 16 4.1 8.1 17 -3 -16 13.5 10.9 -17 -3 16 7.1 7.3 -17 -3 16 17.6 6.9 17 3 -16 4.2 6.1 -15 -3 16 -6.2 5.5 15 -3 -16 5 9.8 -15 3 16 9.2 7 15 3 -16 22.1 8.1 13 -3 -16 24.3 8.1 -13 -3 16 1.9 7.2 -13 3 16 13.2 8.1 -11 3 16 8.9 7.7 -9 -3 16 -8 6.7 9 3 -16 2.5 5.7 -9 3 16 4.6 6.2 -7 -3 16 20.1 8.6 -7 3 16 11.5 10.8 7 3 -16 19.8 5.1 -5 -3 16 117.29 19.5 -5 3 16 88.19 19.4 -3 -3 16 24.9 11.6 -3 3 16 49.2 9.9 3 3 -16 73.59 10.2 22 -4 -16 8.7 10 -22 -4 16 -9.6 7.9 -22 4 16 1 7.7 22 4 -16 5.4 9.6 -20 -4 16 -6.7 7.1 20 4 -16 0.2 6.6 -20 4 16 8.3 7.5 -18 -4 16 -1.1 5.2 -18 4 16 13.3 8.8 18 4 -16 5.5 7 -16 -4 16 23.8 9.2 16 4 -16 29.6 8.4 -14 -4 16 4.5 6.6 14 -4 -16 22.5 9 -14 4 16 -0.2 7 -12 -4 16 1.5 6.7 -12 4 16 -2.9 6 -10 -4 16 -3.3 8.1 -10 4 16 -5.8 9.7 10 4 -16 8.4 5.1 -8 4 16 20 7.3 -6 -4 16 7.9 9.8 6 4 -16 -10.6 6.5 -6 4 16 -6.2 9.7 4 4 -16 8.2 5.4 -4 4 16 -0.3 6.9 -21 -5 16 10 8.4 -21 5 16 6.9 9 21 5 -16 -5.3 12.3 19 -5 -16 11.3 8.6 -19 -5 16 15.1 6.8 19 5 -16 -2.4 9.4 -19 5 16 6.8 8 -17 -5 16 23.2 7.4 17 -5 -16 24.5 11.4 17 5 -16 41.8 10.4 -17 5 16 12.8 10.2 15 -5 -16 15.3 9.6 -15 5 16 19.7 9.1 -13 -5 16 57.59 7.6 13 -5 -16 47.3 8.3 -11 -5 16 -8.9 5.1 -11 5 16 -10.7 6.6 11 5 -16 -0.3 5.4 -9 -5 16 23.4 7.4 -9 5 16 4.6 8.3 -7 -5 16 -9.1 7.9 7 5 -16 1.8 4.3 -7 5 16 5.4 6.2 5 5 -16 -1.9 8.1 -5 5 16 12.3 10.9 16 -6 -16 9.9 10.7 -16 6 16 13.1 8.8 14 -6 -16 4.2 9.3 -14 -6 16 14.6 5.5 12 6 -16 5.6 6.4 -12 6 16 -4.6 10.5 -10 -6 16 -5.8 9.8 10 6 -16 14.7 9.3 22 0 -17 24.5 7.7 -22 0 17 3.5 7.4 -20 0 17 -0.9 6.1 20 0 -17 -3.5 8.2 18 0 -17 19.7 7 -18 0 17 -8.8 6 16 0 -17 10.2 8.4 -14 0 17 -1.7 5.8 -12 0 17 -1 6.8 -10 0 17 -6.5 7.3 -8 0 17 4.9 8.4 -6 0 17 -7.1 10.1 -4 0 17 5.4 8.6 -23 -1 17 13.3 6.4 23 -1 -17 30.5 7.3 -23 1 17 17.4 9.8 23 1 -17 -3.6 9.5 21 -1 -17 14.7 9.5 -21 -1 17 5.7 6.6 -21 1 17 15.9 7.1 21 1 -17 2.1 9.5 19 -1 -17 9.6 6 -19 -1 17 -5.3 6.7 -19 1 17 11.5 9.4 19 1 -17 12.2 7.9 17 -1 -17 26.2 8.3 -17 -1 17 8.6 5.5 -17 1 17 1.5 7.6 -15 -1 17 24.4 10 -15 1 17 30.2 12.7 -13 -1 17 -2.3 5.1 -11 -1 17 25.2 11 -11 1 17 30.6 10.6 -9 -1 17 6.7 9.9 -9 1 17 -6.1 7.3 -7 -1 17 1.7 7.7 -7 1 17 -5.6 7.8 -5 -1 17 17.7 9.6 -5 1 17 -5.7 10.9 5 1 -17 8.7 6.7 22 -2 -17 2.8 9.2 22 2 -17 9.1 10.6 -22 2 17 20.6 10.7 20 -2 -17 25.7 13.2 20 2 -17 55.09 10 -18 -2 17 -7 8.7 18 -2 -17 -0.3 8.5 18 2 -17 34.3 9 -18 2 17 12.9 8.4 -16 -2 17 26 10 -16 2 17 8.6 8.1 -14 2 17 36.8 5.8 -12 -2 17 5.6 10.1 -12 2 17 2.6 10.8 -10 -2 17 45.5 14.5 -10 2 17 43.1 13.9 -8 -2 17 38.4 15 -8 2 17 28.2 10.4 -6 -2 17 15.1 11.4 -6 2 17 21.2 8.8 6 2 -17 28.2 8 -21 -3 17 9.8 7.2 -21 -3 17 -3.7 8.9 21 3 -17 -1.4 8.8 -21 3 17 13.1 11.3 -19 -3 17 13 7.4 19 -3 -17 35 10.2 -19 -3 17 12.2 6.8 -19 3 17 17.6 7.4 19 3 -17 31.1 8 -17 -3 17 50.79 10.5 -17 -3 17 35.9 14.5 17 -3 -17 46.1 12 -17 3 17 38.4 12.5 -15 -3 17 17.6 8.5 -15 3 17 -2.9 10.1 -13 -3 17 37.8 13.2 -13 3 17 38.3 14.8 -11 3 17 63.79 8.6 -9 -3 17 66.99 13.7 -9 3 17 61.59 15 -7 -3 17 -13 8.5 -7 3 17 -22.4 10.6 18 -4 -17 59.29 14 -18 -4 17 47.5 12.5 18 4 -17 28.6 11.5 -16 -4 17 -3.3 5.5 16 -4 -17 -15.6 11 -14 -4 17 9.6 6.8 -14 4 17 43.5 6.9 -12 -4 17 18.8 12.2 -12 4 17 28.8 12.6 -10 -4 17 45.9 11 -10 4 17 34.1 12.1 -18 0 18 27.5 9.4 -16 0 18 112.19 13.6 -14 0 18 17.2 10.6 -12 0 18 23.8 12.5 -17 -1 18 -0.8 7.7 -17 1 18 13.5 7.5 -15 -1 18 31.3 13.5 -15 1 18 18.5 12.8 -13 -1 18 64.59 9.8 -13 1 18 34.1 15 -11 -1 18 17.2 14.1 -11 1 18 72.89 14.5 -14 -2 18 5.5 10 -14 2 18 15.6 11.2 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 Cl2 Pd1 Cl1 89.80(9) . . ? N1 Pd1 Cl1 93.2(2) . . ? N1 Pd1 Cl2 175.9(2) . . ? N2 Pd1 Cl1 173.50(19) . . ? N2 Pd1 Cl2 96.10(18) . . ? N2 Pd1 N1 80.8(3) . . ? C1 N1 Pd1 126.2(6) . . ? C1 N1 C5 119.5(7) . . ? C5 N1 Pd1 114.3(5) . . ? C6 N2 Pd1 111.8(5) . . ? C12 N2 Pd1 138.5(5) . . ? C12 N2 C6 108.4(7) . . ? C11 N3 C7 121.7(7) . . ? C12 N3 C7 109.6(7) . . ? C12 N3 C11 128.7(7) . . ? N1 C1 H1 119.4 . . ? N1 C1 C2 121.2(9) . . ? C2 C1 H1 119.4 . . ? C1 C2 H2 119.9 . . ? C3 C2 C1 120.3(9) . . ? C3 C2 H2 119.9 . . ? C2 C3 H3 120.5 . . ? C2 C3 C4 118.9(8) . . ? C4 C3 H3 120.5 . . ? C3 C4 H4 120.0 . . ? C3 C4 C5 120.0(9) . . ? C5 C4 H4 120.0 . . ? N1 C5 C4 120.0(8) . . ? N1 C5 C6 114.2(7) . . ? C4 C5 C6 125.7(8) . . ? N2 C6 C5 117.9(7) . . ? N2 C6 C7 109.4(7) . . ? C7 C6 C5 132.6(7) . . ? C6 C7 N3 103.7(7) . . ? C8 C7 N3 118.5(8) . . ? C8 C7 C6 137.7(8) . . ? C7 C8 H8 120.0 . . ? C9 C8 C7 119.9(9) . . ? C9 C8 H8 120.0 . . ? C8 C9 H9 119.8 . . ? C8 C9 C10 120.4(9) . . ? C10 C9 H9 119.8 . . ? C9 C10 H10 119.6 . . ? C11 C10 C9 120.8(9) . . ? C11 C10 H10 119.6 . . ? N3 C11 H11 120.7 . . ? C10 C11 N3 118.6(9) . . ? C10 C11 H11 120.7 . . ? N2 C12 N3 108.9(7) . . ? N2 C12 C13 128.7(7) . . ? N3 C12 C13 122.1(7) . . ? C14 C13 C12 118.4(8) . . ? C18 C13 C12 123.5(8) . . ? C18 C13 C14 118.0(8) . . ? C13 C14 H14 120.1 . . ? C15 C14 C13 119.8(9) . . ? C15 C14 H14 120.1 . . ? C14 C15 H15 119.7 . . ? C16 C15 C14 120.6(10) . . ? C16 C15 H15 119.7 . . ? C15 C16 H16 119.5 . . ? C15 C16 C17 121.0(9) . . ? C17 C16 H16 119.5 . . ? C16 C17 H17 120.2 . . ? C16 C17 C18 119.5(10) . . ? C18 C17 H17 120.2 . . ? C13 C18 Br1 119.3(6) . . ? C17 C18 Br1 119.7(7) . . ? C17 C18 C13 121.0(9) . . ? 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 2.278(2) . ? Pd1 Cl2 2.278(2) . ? Pd1 N1 2.052(6) . ? Pd1 N2 2.039(6) . ? Br1 C18 1.879(9) . ? N1 C1 1.347(10) . ? N1 C5 1.361(10) . ? N2 C6 1.374(9) . ? N2 C12 1.317(9) . ? N3 C7 1.395(9) . ? N3 C11 1.380(10) . ? N3 C12 1.364(10) . ? C1 H1 0.9300 . ? C1 C2 1.365(12) . ? C2 H2 0.9300 . ? C2 C3 1.364(13) . ? C3 H3 0.9300 . ? C3 C4 1.372(12) . ? C4 H4 0.9300 . ? C4 C5 1.384(11) . ? C5 C6 1.442(11) . ? C6 C7 1.393(11) . ? C7 C8 1.394(11) . ? C8 H8 0.9300 . ? C8 C9 1.348(12) . ? C9 H9 0.9300 . ? C9 C10 1.412(13) . ? C10 H10 0.9300 . ? C10 C11 1.352(12) . ? C11 H11 0.9300 . ? C12 C13 1.475(11) . ? C13 C14 1.400(11) . ? C13 C18 1.385(11) . ? C14 H14 0.9300 . ? C14 C15 1.384(12) . ? C15 H15 0.9300 . ? C15 C16 1.351(13) . ? C16 H16 0.9300 . ? C16 C17 1.360(14) . ? C17 H17 0.9300 . ? C17 C18 1.383(12) . ? 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 N1 C1 C2 -178.1(6) . . . . ? Pd1 N1 C5 C4 177.7(6) . . . . ? Pd1 N1 C5 C6 -1.3(9) . . . . ? Pd1 N2 C6 C5 -11.3(9) . . . . ? Pd1 N2 C6 C7 166.2(5) . . . . ? Pd1 N2 C12 N3 -163.2(6) . . . . ? Pd1 N2 C12 C13 23.2(14) . . . . ? N1 C1 C2 C3 -0.6(14) . . . . ? N1 C5 C6 N2 8.6(11) . . . . ? N1 C5 C6 C7 -168.3(8) . . . . ? N2 C6 C7 N3 3.1(8) . . . . ? N2 C6 C7 C8 -173.6(9) . . . . ? N2 C12 C13 C14 79.7(11) . . . . ? N2 C12 C13 C18 -103.2(11) . . . . ? N3 C7 C8 C9 1.2(12) . . . . ? N3 C12 C13 C14 -93.1(10) . . . . ? N3 C12 C13 C18 84.0(11) . . . . ? C1 N1 C5 C4 -1.0(12) . . . . ? C1 N1 C5 C6 180.0(7) . . . . ? C1 C2 C3 C4 1.3(14) . . . . ? C2 C3 C4 C5 -1.9(13) . . . . ? C3 C4 C5 N1 1.8(12) . . . . ? C3 C4 C5 C6 -179.3(8) . . . . ? C4 C5 C6 N2 -170.3(8) . . . . ? C4 C5 C6 C7 12.8(15) . . . . ? C5 N1 C1 C2 0.4(12) . . . . ? C5 C6 C7 N3 -179.9(8) . . . . ? C5 C6 C7 C8 3.5(17) . . . . ? C6 N2 C12 N3 2.0(9) . . . . ? C6 N2 C12 C13 -171.5(8) . . . . ? C6 C7 C8 C9 177.5(10) . . . . ? C7 N3 C11 C10 1.4(12) . . . . ? C7 N3 C12 N2 -0.1(9) . . . . ? C7 N3 C12 C13 174.0(7) . . . . ? C7 C8 C9 C10 1.0(14) . . . . ? C8 C9 C10 C11 -2.2(15) . . . . ? C9 C10 C11 N3 0.9(14) . . . . ? C11 N3 C7 C6 -179.9(7) . . . . ? C11 N3 C7 C8 -2.4(11) . . . . ? C11 N3 C12 N2 177.8(7) . . . . ? C11 N3 C12 C13 -8.1(13) . . . . ? C12 N2 C6 C5 179.2(7) . . . . ? C12 N2 C6 C7 -3.3(9) . . . . ? C12 N3 C7 C6 -1.8(9) . . . . ? C12 N3 C7 C8 175.6(7) . . . . ? C12 N3 C11 C10 -176.3(8) . . . . ? C12 C13 C14 C15 179.1(8) . . . . ? C12 C13 C18 Br1 2.6(12) . . . . ? C12 C13 C18 C17 -179.2(8) . . . . ? C13 C14 C15 C16 -0.4(14) . . . . ? C14 C13 C18 Br1 179.7(6) . . . . ? C14 C13 C18 C17 -2.0(13) . . . . ? C14 C15 C16 C17 -1.0(17) . . . . ? C15 C16 C17 C18 0.8(17) . . . . ? C16 C17 C18 Br1 179.0(8) . . . . ? C16 C17 C18 C13 0.7(15) . . . . ? C18 C13 C14 C15 1.8(13) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.092 0.250 128.9 36.4 '1 dmf' 2 0.000 -0.092 0.750 128.9 37.5 '1 dmf' 3 0.500 0.408 0.750 128.9 37.5 '1 dmf' 4 0.500 0.592 0.250 128.9 36.4 '1 dmf'