#------------------------------------------------------------------------------ #$Date: 2026-03-04 01:49:59 +0000 (Wed, 04 Mar 2026) $ #$Revision: 304720 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064310.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_7064310 loop_ _publ_author_name 'Rayasingh, Amlan Ranjan' 'Manivannan, Vadivelu' _publ_section_title ; Dinuclear Palladium(II) Complexes of N-(imidazo[1,5-a]pyridin-1yl)picolinimidamides: Highly Active Catalysts for C-C and C-P Bond Formation ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ04746C _journal_year 2026 _chemical_formula_moiety 'C38 H28 Cl4 N10 Pd2, 2.5[C3H7NO]' _chemical_formula_sum 'C45.5 H45.5 Cl4 N12.5 O2.5 Pd2' _chemical_formula_weight 1162.04 _chemical_name_systematic 2413Pd _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-06-17 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2025-10-16 deposited with the CCDC. 2026-03-02 downloaded from the CCDC. ; _cell_angle_alpha 71.220(5) _cell_angle_beta 80.398(5) _cell_angle_gamma 78.127(5) _cell_formula_units_Z 2 _cell_length_a 12.611(3) _cell_length_b 13.376(3) _cell_length_c 14.162(3) _cell_measurement_reflns_used 9073 _cell_measurement_temperature 299.00 _cell_measurement_theta_max 28.85 _cell_measurement_theta_min 2.20 _cell_volume 2200.3(9) _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 (Sheldrick, 2015)' _diffrn_ambient_temperature 299.00 _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 0.997 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker SMART CCD 1K area detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0312 _diffrn_reflns_av_unetI/netI 0.0253 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 63247 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.975 _diffrn_reflns_theta_min 1.528 _diffrn_source '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 1.119 _exptl_absorpt_correction_T_max 0.7458 _exptl_absorpt_correction_T_min 0.6419 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1100 before and 0.0533 after correction. The Ratio of minimum to maximum transmission is 0.8607. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'metallic dark orange' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.754 _exptl_crystal_description block _exptl_crystal_F_000 1172 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.569 _refine_diff_density_min -0.787 _refine_diff_density_rms 0.095 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 489 _refine_ls_number_reflns 11528 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.099 _refine_ls_R_factor_all 0.0439 _refine_ls_R_factor_gt 0.0343 _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^)+(0.0413P)^2^+2.9210P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0912 _refine_ls_wR_factor_ref 0.1016 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9626 _reflns_number_total 11528 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj04746c2.cif _cod_data_source_block 3 _cod_original_cell_volume 2200.3(8) _cod_original_formula_sum 'C45.50 H45.50 Cl4 N12.50 O2.50 Pd2' _cod_database_code 7064310 _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 0.946 _shelx_estimated_absorpt_t_min 0.877 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H) groups 2. Restrained distances C26-N7 \\sim C26-N7A with sigma of 0.02 C6-N2 \\sim C6-N2A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(N7) = Uanis(N7A) Uanis(N2) = Uanis(N2A) = Uanis(N7A) = Uanis(N7) 4. Others Sof(N7A)=Sof(H7AA)=Sof(H7AB)=1-FVAR(1) Sof(N7)=Sof(H7A)=Sof(H7B)=FVAR(1) Sof(N2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(2) Sof(N2)=Sof(H2A)=Sof(H2B)=FVAR(2) 5.a Aromatic/amide H refined with riding coordinates: C38(H38), C9(H9), C12(H12), C31(H31), C10(H10), C11(H11), C20(H20), C37(H37), C1(H1), C29(H29), C16(H16), C4(H4), C2(H2), C19(H19), C23(H23), C3(H3), C35(H35), C28(H28), C18(H18), C21(H21), C30(H30), C36(H36), C17(H17), C22(H22) 5.b X=CH2 refined with riding coordinates: N2(H2A,H2B), N7(H7A,H7B), N7A(H7AA,H7AB), N2A(H2AA,H2AB) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2413pd_0m_a_a.res in P-1 2413pd_0m_a.res created by SHELXL-2018/3 at 20:17:45 on 17-Jun-2025 REM Old TITL 2413pd_0m_a.res in P-1 REM SHELXT solution in P-1: R1 0.123, Rweak 0.003, Alpha 0.051 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C19 O4 N11 Pd2 CELL 0.71073 12.6108 13.3761 14.1622 71.22 80.398 78.127 ZERR 2 0.0025 0.0027 0.0029 0.005 0.005 0.005 LATT 1 SFAC C H Cl N O Pd UNIT 91 91 8 25 5 4 SADI C26 N7 C26 N7A SADI C6 N2 C6 N2A EADP N7 N7A EADP N2 N2A N7A N7 L.S. 5 PLAN 2 SIZE 0.12 0.08 0.05 TEMP 25.85 CONF BOND $H MORE -1 ABIN fmap 2 acta REM REM REM WGHT 0.041300 2.921000 FVAR 0.17114 0.49539 0.54264 PD1 6 0.249292 0.135841 0.349732 11.00000 0.02219 0.03186 = 0.03823 -0.01653 -0.00536 -0.00365 PD2 6 0.222634 0.397500 0.180879 11.00000 0.02841 0.04203 = 0.03198 -0.01727 -0.00691 -0.00009 CL1 3 0.384459 0.011967 0.299897 11.00000 0.03137 0.04871 = 0.06315 -0.02994 -0.00606 0.00334 CL3 3 0.362771 0.296665 0.616755 11.00000 0.04892 0.04955 = 0.06021 -0.03121 -0.00835 -0.00428 CL4 3 0.403779 0.524678 0.420994 11.00000 0.04565 0.05861 = 0.06865 -0.02014 -0.02158 -0.00848 CL2 3 0.045837 0.478723 0.150155 11.00000 0.03882 0.10337 = 0.05760 -0.04371 -0.01988 0.01944 N9 4 0.365111 0.212121 0.367293 11.00000 0.02357 0.03262 = 0.03676 -0.01274 -0.00738 -0.00501 N4 4 0.186063 0.407978 0.322851 11.00000 0.02519 0.03481 = 0.03459 -0.01645 -0.00432 -0.00323 N3 4 0.124590 0.237956 0.389134 11.00000 0.02387 0.03666 = 0.04787 -0.02336 -0.00140 -0.00619 N10 4 0.503491 0.238549 0.425621 11.00000 0.02465 0.03311 = 0.03905 -0.01270 -0.00817 -0.00477 N5 4 0.160281 0.464346 0.455410 11.00000 0.02655 0.03102 = 0.03505 -0.01506 -0.00508 -0.00417 N8 4 0.377628 0.323552 0.197779 11.00000 0.02704 0.04206 = 0.03135 -0.01193 -0.00342 -0.00226 N1 4 0.125647 0.064054 0.344856 11.00000 0.02735 0.03824 = 0.05310 -0.02437 -0.00386 -0.00774 N6 4 0.272263 0.390223 0.040004 11.00000 0.03972 0.05138 = 0.03127 -0.01728 -0.00672 -0.00079 C32 1 0.414405 0.188686 0.450215 11.00000 0.02438 0.03012 = 0.03667 -0.01303 -0.00711 -0.00215 C7 1 0.140076 0.332939 0.400932 11.00000 0.02490 0.03302 = 0.03947 -0.01716 -0.00403 -0.00424 C27 1 0.419084 0.280554 0.289836 11.00000 0.02473 0.03489 = 0.03767 -0.01448 -0.00442 -0.00376 C13 1 0.198735 0.487184 0.356273 11.00000 0.03034 0.03181 = 0.03285 -0.01343 -0.00427 -0.00506 C33 1 0.379076 0.123485 0.551037 11.00000 0.02177 0.03873 = 0.03781 -0.01308 -0.00807 -0.00219 C8 1 0.124273 0.365713 0.485644 11.00000 0.02737 0.03096 = 0.03720 -0.01456 -0.00384 -0.00440 C25 1 0.507957 0.297914 0.324309 11.00000 0.03069 0.03288 = 0.03918 -0.01253 -0.00692 -0.00555 C6 1 0.024633 0.210890 0.403877 11.00000 0.02812 0.04102 = 0.05447 -0.02453 -0.00377 -0.00762 C24 1 0.379670 0.356979 0.023133 11.00000 0.04190 0.05122 = 0.03506 -0.01773 -0.00215 -0.00082 C14 1 0.242885 0.585600 0.298346 11.00000 0.03699 0.03551 = 0.03769 -0.01507 -0.00058 -0.00698 C38 1 0.367401 0.016358 0.568589 11.00000 0.02853 0.03957 = 0.04412 -0.01473 -0.00531 -0.00346 AFIX 43 H38 2 0.381114 -0.012539 0.515331 11.00000 -1.20000 AFIX 0 C9 1 0.083655 0.323874 0.587071 11.00000 0.03615 0.03934 = 0.03962 -0.01261 -0.00088 -0.00760 AFIX 43 H9 2 0.061723 0.257101 0.609324 11.00000 -1.20000 AFIX 0 C5 1 0.027421 0.110380 0.377075 11.00000 0.02985 0.03954 = 0.05526 -0.02269 -0.00497 -0.00810 C26 1 0.442254 0.318828 0.113352 11.00000 0.03779 0.05346 = 0.03918 -0.01658 -0.00297 -0.00277 C15 1 0.331406 0.613687 0.325559 11.00000 0.03499 0.04093 = 0.04527 -0.02000 -0.00144 -0.00665 C12 1 0.147290 0.525497 0.520734 11.00000 0.03275 0.03757 = 0.04315 -0.02301 -0.00654 -0.00243 AFIX 43 H12 2 0.166480 0.593456 0.498622 11.00000 -1.20000 AFIX 0 C31 1 0.586286 0.229212 0.483376 11.00000 0.03038 0.04449 = 0.04754 -0.01982 -0.01369 -0.00470 AFIX 43 H31 2 0.583123 0.188125 0.550390 11.00000 -1.20000 AFIX 0 C34 1 0.354651 0.163876 0.632946 11.00000 0.03194 0.04417 = 0.04234 -0.01690 -0.00790 -0.00249 C10 1 0.076661 0.381098 0.651951 11.00000 0.03913 0.05357 = 0.03326 -0.01471 0.00069 -0.00714 AFIX 43 H10 2 0.052469 0.352732 0.719326 11.00000 -1.20000 AFIX 0 C11 1 0.106488 0.484583 0.616428 11.00000 0.03660 0.04932 = 0.04193 -0.02741 -0.00674 0.00134 AFIX 43 H11 2 0.097581 0.525120 0.660466 11.00000 -1.20000 AFIX 0 C20 1 0.210238 0.418611 -0.035745 11.00000 0.04820 0.07160 = 0.03957 -0.01933 -0.01372 -0.00147 AFIX 43 H20 2 0.136054 0.442990 -0.024571 11.00000 -1.20000 AFIX 0 C37 1 0.336214 -0.045879 0.662723 11.00000 0.04113 0.04101 = 0.05450 -0.00740 -0.00122 -0.00903 AFIX 43 H37 2 0.329368 -0.116605 0.672895 11.00000 -1.20000 AFIX 0 C1 1 0.134190 -0.023921 0.317105 11.00000 0.03532 0.05191 = 0.08750 -0.04290 0.00157 -0.01036 AFIX 43 H1 2 0.202487 -0.056019 0.295426 11.00000 -1.20000 AFIX 0 C29 1 0.597036 0.353436 0.281355 11.00000 0.04124 0.04928 = 0.05221 -0.01222 -0.00510 -0.02013 AFIX 43 H29 2 0.600854 0.395553 0.214676 11.00000 -1.20000 AFIX 0 C16 1 0.365525 0.710974 0.276326 11.00000 0.05115 0.05041 = 0.06401 -0.02731 0.00973 -0.02290 AFIX 43 H16 2 0.423025 0.729344 0.297181 11.00000 -1.20000 AFIX 0 C4 1 -0.065251 0.068594 0.383035 11.00000 0.02880 0.05244 = 0.08832 -0.03700 -0.00214 -0.01078 AFIX 43 H4 2 -0.132602 0.101324 0.405950 11.00000 -1.20000 AFIX 0 C2 1 0.043471 -0.068152 0.319996 11.00000 0.04880 0.05758 = 0.11235 -0.05563 -0.00084 -0.01829 AFIX 43 H2 2 0.050478 -0.128320 0.298683 11.00000 -1.20000 AFIX 0 C19 1 0.194065 0.656475 0.214999 11.00000 0.04738 0.04906 = 0.04735 -0.00932 -0.00851 -0.00678 AFIX 43 H19 2 0.136345 0.639064 0.193586 11.00000 -1.20000 AFIX 0 C23 1 0.428231 0.353342 -0.070228 11.00000 0.05125 0.08335 = 0.03990 -0.02498 0.00054 0.00058 AFIX 43 H23 2 0.503203 0.332881 -0.081231 11.00000 -1.20000 AFIX 0 C3 1 -0.057265 -0.022644 0.354589 11.00000 0.04015 0.05565 = 0.11096 -0.04319 -0.00756 -0.01886 AFIX 43 H3 2 -0.118853 -0.052618 0.358787 11.00000 -1.20000 AFIX 0 C35 1 0.322121 0.101167 0.728134 11.00000 0.05373 0.07031 = 0.04130 -0.02320 0.00026 -0.01010 AFIX 43 H35 2 0.305404 0.129937 0.781518 11.00000 -1.20000 AFIX 0 C28 1 0.676130 0.344502 0.338230 11.00000 0.03883 0.05805 = 0.06735 -0.01765 -0.00243 -0.02659 AFIX 43 H28 2 0.734931 0.380521 0.310296 11.00000 -1.20000 AFIX 0 C18 1 0.230796 0.752455 0.163926 11.00000 0.07208 0.04989 = 0.05501 -0.00011 -0.00431 -0.00622 AFIX 43 H18 2 0.199034 0.798167 0.107468 11.00000 -1.20000 AFIX 0 C21 1 0.254619 0.412241 -0.129734 11.00000 0.06863 0.08253 = 0.03828 -0.02194 -0.01623 -0.00488 AFIX 43 H21 2 0.210227 0.429470 -0.180834 11.00000 -1.20000 AFIX 0 C30 1 0.670945 0.281055 0.439897 11.00000 0.03222 0.05635 = 0.06650 -0.02750 -0.01513 -0.01088 AFIX 43 H30 2 0.727125 0.275076 0.477376 11.00000 -1.20000 AFIX 0 C36 1 0.314771 -0.004323 0.742952 11.00000 0.05465 0.06725 = 0.04476 -0.00476 0.00117 -0.01859 AFIX 43 H36 2 0.295357 -0.047670 0.807017 11.00000 -1.20000 AFIX 0 C17 1 0.314083 0.780116 0.196637 11.00000 0.07129 0.04557 = 0.06505 -0.01149 0.01393 -0.02343 AFIX 43 H17 2 0.335705 0.846338 0.164398 11.00000 -1.20000 AFIX 0 C22 1 0.364041 0.380517 -0.147387 11.00000 0.07585 0.08933 = 0.03668 -0.02717 -0.00283 -0.00244 AFIX 43 H22 2 0.395076 0.377245 -0.210895 11.00000 -1.20000 AFIX 0 PART 1 N2 4 -0.058610 0.252170 0.447854 31.00000 0.01962 0.03433 = 0.03692 -0.02222 0.00012 -0.00517 AFIX 93 H2A 2 -0.054969 0.302634 0.471894 31.00000 -1.20000 H2B 2 -0.119576 0.230132 0.454100 31.00000 -1.20000 AFIX 0 N7 4 0.544924 0.302989 0.103685 21.00000 0.01962 0.03433 = 0.03692 -0.02222 0.00012 -0.00517 AFIX 93 H7A 2 0.579472 0.294071 0.154016 21.00000 -1.20000 H7B 2 0.580472 0.301094 0.046753 21.00000 -1.20000 AFIX 0 PART 2 N7A 4 0.535613 0.268146 0.107202 -21.00000 0.01962 0.03433 = 0.03692 -0.02222 0.00012 -0.00517 AFIX 93 H7AA 2 0.565347 0.230958 0.160815 -21.00000 -1.20000 H7AB 2 0.570817 0.270081 0.049310 -21.00000 -1.20000 AFIX 0 N2A 4 -0.063609 0.266140 0.415726 -31.00000 0.01962 0.03433 = 0.03692 -0.02222 0.00012 -0.00517 AFIX 93 H2AA 2 -0.066699 0.331140 0.415211 -31.00000 -1.20000 H2AB 2 -0.122651 0.240041 0.424583 -31.00000 -1.20000 AFIX 0 HKLF 4 REM 2413pd_0m_a_a.res in P-1 REM wR2 = 0.1016, GooF = S = 1.099, Restrained GooF = 1.099 for all data REM R1 = 0.0343 for 9626 Fo > 4sig(Fo) and 0.0439 for all 11528 data REM 489 parameters refined using 2 restraints END WGHT 0.0413 2.9210 REM Highest difference peak 0.569, deepest hole -0.787, 1-sigma level 0.095 Q1 1 -0.2741 0.1247 0.4844 11.00000 0.05 0.57 Q2 1 0.5135 0.2354 0.0986 11.00000 0.05 0.56 ; _shelx_res_checksum 34191 _shelx_fab_file ; -16 -7 1 0.3934 0.3952 -16 -6 1 1.9391 0.2843 -16 -6 2 2.2956 0.0679 -16 -5 1 0.9023 -0.2330 -16 -5 2 0.7143 -0.2066 -16 -4 1 0.9329 -0.4024 -16 -4 2 -0.1080 -0.1661 -16 -4 3 -0.3708 0.1639 -16 -3 1 0.3736 -0.3574 -16 -3 2 -0.0995 -0.1070 -16 -3 3 -0.0394 0.2214 -16 -2 1 -0.6152 -0.2395 -16 -2 2 -0.3970 -0.0230 -16 -2 3 -0.3027 0.0782 -16 -1 1 -0.0003 0.3538 -16 -1 2 0.2201 0.2981 -16 -1 3 -0.2750 -0.0198 -16 0 1 0.5135 0.4623 -16 0 2 0.8735 0.1359 -16 0 3 0.4380 -0.2375 -16 1 1 1.1882 0.3097 -16 1 2 0.6314 -0.0107 -16 1 3 0.0257 -0.1692 -16 2 1 0.5292 0.1326 -16 2 2 -0.2050 0.0903 -15 -9 1 0.4987 0.5497 -15 -9 2 0.3210 0.2224 -15 -8 1 0.6202 0.2118 -15 -8 2 0.3010 -0.0336 -15 -8 3 0.5153 -0.1289 -15 -7 1 0.7639 -0.0425 -15 -7 2 1.0082 -0.0405 -15 -7 3 1.7405 0.0796 -15 -7 4 1.7367 0.1630 -15 -6 1 1.2266 -0.2836 -15 -6 2 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-0.1551 14 9 2 -0.2119 0.0213 14 9 3 -0.8223 0.0802 14 9 4 -1.1034 0.0051 14 9 5 -0.4821 -0.0364 14 9 6 0.6698 0.0076 14 9 7 1.1890 0.0388 14 9 8 0.3738 0.0168 14 9 9 -0.9191 0.0052 14 9 10 -1.1583 0.0218 14 9 11 -0.2553 -0.0127 14 9 12 0.3932 -0.1429 14 9 13 0.1402 -0.2656 14 10 0 1.0182 -0.3528 14 10 1 0.8526 -0.0763 14 10 2 0.0995 0.1095 14 10 3 -0.7423 0.0401 14 10 4 -1.2141 -0.0852 14 10 5 -0.9644 -0.0829 14 10 6 -0.2166 -0.0114 14 10 7 0.1903 0.0301 14 10 8 -0.0743 0.0487 14 10 9 -0.3268 0.0454 14 10 10 -0.0593 -0.0385 14 10 11 0.2925 -0.2097 14 10 12 0.2541 -0.3657 14 11 0 1.6210 -0.1346 14 11 1 1.0530 0.0113 14 11 2 0.4685 -0.0101 14 11 3 0.2851 -0.0468 14 11 4 0.3320 0.0323 14 11 5 0.3673 0.1078 14 11 6 0.4651 0.0511 14 11 7 0.7475 -0.0581 14 11 8 1.0221 -0.0784 14 11 9 0.8475 0.0003 14 11 10 0.0910 0.0849 14 11 11 -0.6748 0.1013 14 12 1 0.9908 0.0770 14 12 2 0.5959 0.0309 14 12 3 0.2207 0.0363 14 12 4 -0.0940 0.0514 14 12 5 -0.4052 0.0063 14 12 6 -0.4795 -0.0653 14 12 7 -0.0952 -0.0917 14 12 8 0.4347 -0.0248 14 12 9 0.6207 0.1494 14 12 10 0.4310 0.3324 14 13 3 -0.4015 0.0354 14 13 4 -0.7252 -0.0514 14 13 5 -0.7203 -0.0709 14 13 6 -0.3978 0.0198 14 13 7 0.0595 0.0811 14 13 8 0.3843 0.0603 15 -5 0 -1.5371 -0.1050 15 -5 1 -1.0955 0.1562 15 -5 2 -0.6516 0.2918 15 -4 0 -1.4126 0.0886 15 -4 1 -0.8583 0.2299 15 -4 2 -0.5462 0.1358 15 -4 3 -1.0236 0.0231 15 -4 4 -1.7569 0.0556 15 -4 5 -1.9996 0.0781 15 -3 0 -0.5432 0.3330 15 -3 1 -0.2325 0.1513 15 -3 2 0.1329 -0.0355 15 -3 3 0.2186 -0.0486 15 -3 4 -0.0204 0.0090 15 -3 5 -0.2408 0.0357 15 -3 6 -0.2094 0.0549 15 -2 0 0.3176 0.3201 15 -2 1 0.3268 0.0474 15 -2 2 0.6417 -0.0596 15 -2 3 0.8776 -0.0554 15 -2 4 0.4823 -0.0383 15 -2 5 -0.1454 -0.0137 15 -2 6 -0.4708 -0.0789 15 -2 7 -0.6219 -0.2425 15 -2 8 -0.7049 -0.2634 15 -1 0 0.3017 0.1221 15 -1 1 -0.5799 -0.0577 15 -1 2 -0.8358 -0.1021 15 -1 3 -0.8853 -0.0176 15 -1 4 -1.0959 0.1077 15 -1 5 -1.0974 0.0795 15 -1 6 -0.8071 -0.1098 15 -1 7 -0.7576 -0.1399 15 -1 8 -1.0370 0.1098 15 -1 9 -0.9975 0.2842 15 0 0 -0.1122 -0.3475 15 0 1 -0.9306 -0.2614 15 0 2 -1.0266 -0.0769 15 0 3 -0.8401 0.1533 15 0 4 -0.6559 0.2050 15 0 5 -0.4538 -0.0089 15 0 6 -0.2441 -0.1393 15 0 7 -0.0294 0.0412 15 0 8 0.3058 0.2031 15 0 9 0.7995 0.0794 15 1 0 -0.2007 -0.5255 15 1 1 -0.3608 -0.2589 15 1 2 -0.2368 0.0564 15 1 3 0.0494 0.1740 15 1 4 0.2819 0.0036 15 1 5 0.0680 -0.1523 15 1 6 -0.3697 -0.0259 15 1 7 -0.1555 0.1266 15 1 8 0.8782 0.0121 15 1 9 1.7599 -0.1264 15 1 10 1.6548 0.0022 15 2 0 0.2251 -0.4561 15 2 1 -0.2043 -0.1574 15 2 2 -0.1971 0.1100 15 2 3 0.5212 0.0610 15 2 4 0.9455 -0.0934 15 2 5 -0.0850 -0.0051 15 2 6 -1.6863 0.1652 15 2 7 -1.8953 0.0731 15 2 8 -0.5525 -0.1388 15 2 9 0.6583 -0.1322 15 2 10 0.6916 0.0044 15 2 11 0.1091 -0.0209 15 3 0 1.1057 -0.1200 15 3 1 0.3927 0.0682 15 3 2 -0.0707 0.0968 15 3 3 0.0439 -0.0588 15 3 4 -0.2462 -0.0915 15 3 5 -1.1751 0.0277 15 3 6 -1.4861 0.0050 15 3 7 -0.5068 -0.1352 15 3 8 0.7676 -0.0818 15 3 9 1.0935 0.1127 15 3 10 0.4092 0.0979 15 3 11 -0.3318 -0.1423 15 4 0 0.5092 0.3749 15 4 1 0.1374 0.2700 15 4 2 0.2056 -0.0137 15 4 3 0.1511 -0.1362 15 4 4 -0.3350 0.0071 15 4 5 -0.4122 0.1133 15 4 6 0.1215 0.0159 15 4 7 0.3568 -0.0470 15 4 8 0.0288 0.0715 15 4 9 -0.2301 0.1378 15 4 10 -0.1774 -0.0270 15 4 11 -0.0493 -0.2124 15 5 0 0.6853 0.4755 15 5 1 0.8366 0.0983 15 5 2 1.4054 -0.1818 15 5 3 1.1235 -0.0861 15 5 4 0.3197 0.1107 15 5 5 0.0040 0.0732 15 5 6 0.0930 -0.0847 15 5 7 0.1247 -0.1033 15 5 8 0.2222 -0.0191 15 5 9 0.5398 -0.0086 15 5 10 0.8292 -0.0549 15 5 11 0.7830 -0.0096 15 5 12 0.3549 0.1298 15 6 0 0.8180 0.1831 15 6 1 1.2181 -0.0323 15 6 2 1.4011 -0.0608 15 6 3 0.9732 0.0701 15 6 4 0.4507 0.0725 15 6 5 0.1545 -0.0731 15 6 6 0.2513 -0.1056 15 6 7 0.7622 0.0364 15 6 8 1.1447 0.1354 15 6 9 0.9637 0.0899 15 6 10 0.5318 0.0515 15 6 11 0.1677 0.1290 15 6 12 -0.1941 0.2051 15 7 0 1.1087 -0.0751 15 7 1 1.0384 -0.1309 15 7 2 0.4634 -0.0367 15 7 3 0.2551 0.0682 15 7 4 0.6005 0.0486 15 7 5 0.8709 -0.0260 15 7 6 0.6715 -0.0242 15 7 7 0.1416 0.0266 15 7 8 -0.3140 0.0054 15 7 9 -0.4040 -0.0776 15 7 10 -0.3523 -0.0951 15 7 11 -0.5289 -0.0356 15 7 12 -0.7284 -0.0318 15 8 0 0.9083 -0.3883 15 8 1 0.6489 -0.3104 15 8 2 0.0919 -0.0698 15 8 3 -0.2737 0.0988 15 8 4 -0.1753 0.1026 15 8 5 0.2268 0.0346 15 8 6 0.4382 -0.0121 15 8 7 0.3781 -0.0518 15 8 8 0.4747 -0.1014 15 8 9 0.6667 -0.0813 15 8 10 0.4344 0.0604 15 8 11 -0.0332 0.2056 15 9 0 0.7870 -0.5716 15 9 1 0.7629 -0.2220 15 9 2 0.1200 0.1439 15 9 3 -0.8162 0.1778 15 9 4 -1.1335 -0.0270 15 9 5 -0.2923 -0.1258 15 9 6 1.1579 -0.0286 15 9 7 2.0320 0.0626 15 9 8 1.5416 0.0525 15 9 9 0.0654 0.0645 15 9 10 -1.0476 0.1519 15 9 11 -0.8947 0.1844 15 10 0 1.2050 -0.2078 15 10 1 1.3697 0.0635 15 10 2 0.6532 0.1378 15 10 3 -0.3252 -0.0458 15 10 4 -0.8369 -0.1737 15 10 5 -0.4115 -0.0526 15 10 6 0.7429 0.1087 15 10 7 1.5539 0.0849 15 10 8 1.1670 -0.0204 15 10 9 0.1477 -0.0266 15 10 10 -0.3345 0.0133 15 11 2 0.8543 -0.0984 15 11 3 1.1529 -0.1500 15 11 4 1.4738 0.0216 15 11 5 1.5160 0.1750 15 11 6 1.2038 0.0716 15 11 7 0.6422 -0.1420 15 11 8 0.1002 -0.1799 15 11 9 -0.0914 -0.0373 16 -3 1 0.3699 -0.1936 16 -2 0 0.9391 -0.3349 16 -2 1 0.5888 -0.3623 16 -2 2 0.2920 -0.0553 16 -2 3 0.4337 0.1640 16 -2 4 0.3261 0.0080 16 -1 0 0.9137 -0.4625 16 -1 1 0.1556 -0.2217 16 -1 2 -0.1465 0.0832 16 -1 3 -0.1022 0.0640 16 -1 4 -0.4501 -0.1212 16 -1 5 -0.9803 -0.1736 16 -1 6 -0.8998 -0.1520 16 0 0 -0.2869 -0.3162 16 0 1 -0.6232 0.0372 16 0 2 -0.3773 0.1188 16 0 3 -0.1850 0.0037 16 0 4 -0.3431 -0.0176 16 0 5 -0.6260 0.0055 16 0 6 -0.8650 -0.0047 16 0 7 -0.9495 0.0726 16 1 0 -0.2687 -0.0959 16 1 1 0.1612 0.0804 16 1 2 0.8962 0.0290 16 1 3 1.2697 -0.0451 16 1 4 1.2612 -0.0731 16 1 5 0.9344 -0.0890 16 1 6 0.2690 -0.0117 16 1 7 -0.2389 0.0905 16 1 8 -0.0814 0.0047 16 2 0 -0.5836 0.3020 16 2 1 -0.1570 0.1932 16 2 2 0.3665 0.0902 16 2 3 0.8675 0.0118 16 2 4 1.1735 -0.0593 16 2 5 0.7951 -0.0037 16 2 6 -0.1299 0.1292 16 2 7 -0.6592 0.0936 16 2 8 -0.4749 -0.0606 16 3 0 0.9573 0.3105 16 3 1 0.7789 0.1571 16 3 2 0.1001 0.0442 16 3 3 -0.2353 -0.0591 16 3 4 -0.3782 -0.0832 16 3 5 -0.7568 -0.0007 16 3 6 -0.8739 -0.0043 16 3 7 -0.3362 -0.1021 16 3 8 0.2056 -0.0111 16 3 9 0.1882 0.2493 16 4 0 1.4766 0.3848 16 4 1 0.8585 0.1780 16 4 2 0.0281 -0.0485 16 4 3 -0.4584 -0.1043 16 4 4 -0.9158 0.0213 16 4 5 -0.9926 0.0787 16 4 6 -0.1467 -0.0412 16 4 7 0.9082 -0.0676 16 4 8 1.1718 0.1602 16 4 9 0.7938 0.3427 16 5 0 -0.2698 0.0913 16 5 1 -1.3791 -0.1387 16 5 2 -1.2641 -0.2090 16 5 3 -0.6130 -0.0067 16 5 4 -0.3005 0.1937 16 5 5 -0.2595 0.1285 16 5 6 -0.3206 -0.0280 16 5 7 -0.4835 -0.0166 16 5 8 -0.5278 0.0401 16 5 9 -0.3728 -0.0737 16 6 0 0.6149 -0.3912 16 6 1 -0.2861 -0.2918 16 6 2 -0.5577 -0.0276 16 6 3 -0.3874 0.1573 16 6 4 0.2378 0.0521 16 6 5 0.7967 -0.1713 16 6 6 0.7433 -0.1726 16 6 7 0.4691 0.0164 16 6 8 0.4445 0.0666 16 6 9 0.3667 -0.0807 16 7 0 0.4003 -0.2757 16 7 1 0.3544 -0.0113 16 7 2 -0.1935 0.1368 16 7 3 -0.4769 0.0392 16 7 4 0.2120 -0.1118 16 7 5 1.2345 -0.0616 16 7 6 1.4691 0.1349 16 7 7 0.7094 0.1872 16 7 8 -0.2073 -0.0165 16 7 9 -0.3780 -0.2558 16 8 0 -0.1622 -0.0930 16 8 1 -0.1523 -0.0175 16 8 2 -0.6389 -0.0170 16 8 3 -1.1968 -0.0602 16 8 4 -1.0824 -0.0196 16 8 5 -0.0634 0.0831 16 8 6 0.9003 0.0816 16 8 7 0.7232 -0.0812 16 8 8 -0.1583 -0.2579 16 8 9 -0.4770 -0.2757 16 9 2 -0.2035 0.0337 16 9 3 -0.7835 0.0412 16 9 4 -1.1396 -0.0593 16 9 5 -0.7243 -0.1391 16 9 6 0.1900 -0.0961 16 9 7 0.7538 0.0137 16 9 8 0.5318 0.0826 16 10 5 0.0116 -0.1856 17 2 1 0.0274 -0.3548 17 2 2 -0.0718 -0.3135 17 2 3 0.0653 -0.0599 17 2 4 0.5442 0.0157 17 3 1 0.4706 -0.2695 17 3 2 0.1492 -0.0658 17 3 3 -0.3797 0.1191 17 3 4 -0.3823 0.0590 17 3 5 -0.2113 -0.0268 17 4 1 1.1542 -0.0424 17 4 2 0.7485 0.0077 17 4 3 0.2185 -0.0201 17 4 4 -0.1723 -0.0090 17 4 5 -0.3402 0.0954 17 5 2 -0.5473 -0.0131 17 5 3 0.0723 -0.0077 17 5 4 0.1807 0.1677 17 5 5 -0.0198 0.2889 17 6 3 -0.2295 -0.0177 17 6 4 0.0402 -0.0180 17 6 5 0.2586 -0.0931 0 0 0 0.0 0.0 ; _shelx_fab_checksum 41107 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-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_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 0.24929(2) 0.13584(2) 0.34973(2) 0.02913(6) Uani 1 1 d . . . . . Pd2 Pd 0.22263(2) 0.39750(2) 0.18088(2) 0.03303(7) Uani 1 1 d . . . . . Cl1 Cl 0.38446(6) 0.01197(7) 0.29990(7) 0.04588(19) Uani 1 1 d . . . . . Cl3 Cl 0.36277(7) 0.29667(7) 0.61675(7) 0.0495(2) Uani 1 1 d . . . . . Cl4 Cl 0.40378(8) 0.52468(8) 0.42099(8) 0.0555(2) Uani 1 1 d . . . . . Cl2 Cl 0.04584(7) 0.47872(10) 0.15016(8) 0.0647(3) Uani 1 1 d . . . . . N9 N 0.36511(18) 0.21212(18) 0.36729(18) 0.0298(5) Uani 1 1 d . . . . . N4 N 0.18606(18) 0.40798(19) 0.32285(18) 0.0302(5) Uani 1 1 d . . . . . N3 N 0.12459(19) 0.2380(2) 0.3891(2) 0.0336(5) Uani 1 1 d . . . . . N10 N 0.50349(18) 0.23855(19) 0.42562(18) 0.0312(5) Uani 1 1 d . . . . . N5 N 0.16028(18) 0.46435(18) 0.45541(18) 0.0295(5) Uani 1 1 d . . . . . N8 N 0.37763(19) 0.3236(2) 0.19778(18) 0.0337(5) Uani 1 1 d . . . . . N1 N 0.1256(2) 0.0641(2) 0.3449(2) 0.0366(5) Uani 1 1 d . . . . . N6 N 0.2723(2) 0.3902(2) 0.04000(19) 0.0402(6) Uani 1 1 d . . . . . C32 C 0.4144(2) 0.1887(2) 0.4502(2) 0.0295(5) Uani 1 1 d . . . . . C7 C 0.1401(2) 0.3329(2) 0.4009(2) 0.0309(6) Uani 1 1 d . . . . . C27 C 0.4191(2) 0.2806(2) 0.2898(2) 0.0316(6) Uani 1 1 d . . . . . C13 C 0.1987(2) 0.4872(2) 0.3563(2) 0.0306(5) Uani 1 1 d . . . . . C33 C 0.3791(2) 0.1235(2) 0.5510(2) 0.0322(6) Uani 1 1 d . . . . . C8 C 0.1243(2) 0.3657(2) 0.4856(2) 0.0308(5) Uani 1 1 d . . . . . C25 C 0.5080(2) 0.2979(2) 0.3243(2) 0.0334(6) Uani 1 1 d . . . . . C6 C 0.0246(2) 0.2109(3) 0.4039(3) 0.0385(7) Uani 1 1 d D . . . . C24 C 0.3797(3) 0.3570(3) 0.0231(2) 0.0428(7) Uani 1 1 d . . . . . C14 C 0.2429(2) 0.5856(2) 0.2983(2) 0.0360(6) Uani 1 1 d . . . . . C38 C 0.3674(2) 0.0164(2) 0.5686(2) 0.0370(6) Uani 1 1 d . . . . . H38 H 0.381114 -0.012539 0.515331 0.044 Uiso 1 1 calc R U . . . C9 C 0.0837(3) 0.3239(3) 0.5871(2) 0.0383(6) Uani 1 1 d . . . . . H9 H 0.061723 0.257101 0.609324 0.046 Uiso 1 1 calc R U . . . C5 C 0.0274(2) 0.1104(3) 0.3771(3) 0.0390(7) Uani 1 1 d . . . . . C26 C 0.4423(3) 0.3188(3) 0.1134(2) 0.0436(7) Uani 1 1 d D . . . . C15 C 0.3314(3) 0.6137(3) 0.3256(2) 0.0389(7) Uani 1 1 d . . . . . C12 C 0.1473(2) 0.5255(2) 0.5207(2) 0.0353(6) Uani 1 1 d . . . . . H12 H 0.166480 0.593456 0.498622 0.042 Uiso 1 1 calc R U . . . C31 C 0.5863(2) 0.2292(3) 0.4834(3) 0.0384(7) Uani 1 1 d . . . . . H31 H 0.583123 0.188125 0.550390 0.046 Uiso 1 1 calc R U . . . C34 C 0.3547(2) 0.1639(3) 0.6329(2) 0.0386(6) Uani 1 1 d . . . . . C10 C 0.0767(3) 0.3811(3) 0.6520(2) 0.0422(7) Uani 1 1 d . . . . . H10 H 0.052469 0.352732 0.719326 0.051 Uiso 1 1 calc R U . . . C11 C 0.1065(3) 0.4846(3) 0.6164(2) 0.0402(7) Uani 1 1 d . . . . . H11 H 0.097581 0.525120 0.660466 0.048 Uiso 1 1 calc R U . . . C20 C 0.2102(3) 0.4186(3) -0.0357(3) 0.0526(9) Uani 1 1 d . . . . . H20 H 0.136054 0.442990 -0.024571 0.063 Uiso 1 1 calc R U . . . C37 C 0.3362(3) -0.0459(3) 0.6627(3) 0.0473(8) Uani 1 1 d . . . . . H37 H 0.329368 -0.116605 0.672895 0.057 Uiso 1 1 calc R U . . . C1 C 0.1342(3) -0.0239(3) 0.3171(3) 0.0534(9) Uani 1 1 d . . . . . H1 H 0.202487 -0.056019 0.295426 0.064 Uiso 1 1 calc R U . . . C29 C 0.5970(3) 0.3534(3) 0.2814(3) 0.0464(8) Uani 1 1 d . . . . . H29 H 0.600854 0.395553 0.214676 0.056 Uiso 1 1 calc R U . . . C16 C 0.3655(3) 0.7110(3) 0.2763(3) 0.0524(9) Uani 1 1 d . . . . . H16 H 0.423025 0.729344 0.297181 0.063 Uiso 1 1 calc R U . . . C4 C -0.0653(3) 0.0686(3) 0.3830(3) 0.0525(9) Uani 1 1 d . . . . . H4 H -0.132602 0.101324 0.405950 0.063 Uiso 1 1 calc R U . . . C2 C 0.0435(3) -0.0682(3) 0.3200(4) 0.0650(12) Uani 1 1 d . . . . . H2 H 0.050478 -0.128320 0.298683 0.078 Uiso 1 1 calc R U . . . C19 C 0.1941(3) 0.6565(3) 0.2150(3) 0.0489(8) Uani 1 1 d . . . . . H19 H 0.136345 0.639064 0.193586 0.059 Uiso 1 1 calc R U . . . C23 C 0.4282(3) 0.3533(4) -0.0702(3) 0.0590(10) Uani 1 1 d . . . . . H23 H 0.503203 0.332881 -0.081231 0.071 Uiso 1 1 calc R U . . . C3 C -0.0573(3) -0.0226(3) 0.3546(4) 0.0628(11) Uani 1 1 d . . . . . H3 H -0.118853 -0.052618 0.358787 0.075 Uiso 1 1 calc R U . . . C35 C 0.3221(3) 0.1012(3) 0.7281(3) 0.0542(9) Uani 1 1 d . . . . . H35 H 0.305404 0.129937 0.781518 0.065 Uiso 1 1 calc R U . . . C28 C 0.6761(3) 0.3445(3) 0.3382(3) 0.0526(9) Uani 1 1 d . . . . . H28 H 0.734931 0.380521 0.310296 0.063 Uiso 1 1 calc R U . . . C18 C 0.2308(4) 0.7525(3) 0.1639(3) 0.0637(11) Uani 1 1 d . . . . . H18 H 0.199034 0.798167 0.107468 0.076 Uiso 1 1 calc R U . . . C21 C 0.2546(4) 0.4122(4) -0.1297(3) 0.0620(11) Uani 1 1 d . . . . . H21 H 0.210227 0.429470 -0.180834 0.074 Uiso 1 1 calc R U . . . C30 C 0.6709(3) 0.2811(3) 0.4399(3) 0.0477(8) Uani 1 1 d . . . . . H30 H 0.727125 0.275076 0.477376 0.057 Uiso 1 1 calc R U . . . C36 C 0.3148(3) -0.0043(3) 0.7430(3) 0.0580(10) Uani 1 1 d . . . . . H36 H 0.295357 -0.047670 0.807017 0.070 Uiso 1 1 calc R U . . . C17 C 0.3141(4) 0.7801(3) 0.1966(3) 0.0623(11) Uani 1 1 d . . . . . H17 H 0.335705 0.846338 0.164398 0.075 Uiso 1 1 calc R U . . . C22 C 0.3640(4) 0.3805(4) -0.1474(3) 0.0673(12) Uani 1 1 d . . . . . H22 H 0.395076 0.377245 -0.210895 0.081 Uiso 1 1 calc R U . . . N2 N -0.0586(5) 0.2522(7) 0.4479(8) 0.0277(6) Uani 0.543(19) 1 d D . P A 1 H2A H -0.054969 0.302634 0.471894 0.033 Uiso 0.543(19) 1 calc R U P A 1 H2B H -0.119576 0.230132 0.454100 0.033 Uiso 0.543(19) 1 calc R U P A 1 N7 N 0.5449(4) 0.3030(7) 0.1037(6) 0.0277(6) Uani 0.495(11) 1 d D . P B 1 H7A H 0.579472 0.294071 0.154016 0.033 Uiso 0.495(11) 1 calc R U P B 1 H7B H 0.580472 0.301094 0.046753 0.033 Uiso 0.495(11) 1 calc R U P B 1 N7A N 0.5356(4) 0.2681(7) 0.1072(6) 0.0277(6) Uani 0.505(11) 1 d D . P B 2 H7AA H 0.565347 0.230958 0.160815 0.033 Uiso 0.505(11) 1 calc R U P B 2 H7AB H 0.570817 0.270081 0.049310 0.033 Uiso 0.505(11) 1 calc R U P B 2 N2A N -0.0636(5) 0.2661(9) 0.4157(9) 0.0277(6) Uani 0.457(19) 1 d D . P A 2 H2AA H -0.066699 0.331140 0.415211 0.033 Uiso 0.457(19) 1 calc R U P A 2 H2AB H -0.122651 0.240041 0.424583 0.033 Uiso 0.457(19) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.02219(10) 0.03186(11) 0.03823(12) -0.01653(9) -0.00536(8) -0.00365(8) Pd2 0.02841(11) 0.04203(13) 0.03198(12) -0.01727(9) -0.00691(8) -0.00009(9) Cl1 0.0314(4) 0.0487(4) 0.0631(5) -0.0299(4) -0.0061(3) 0.0033(3) Cl3 0.0489(5) 0.0496(5) 0.0602(5) -0.0312(4) -0.0083(4) -0.0043(4) Cl4 0.0457(5) 0.0586(5) 0.0687(6) -0.0201(4) -0.0216(4) -0.0085(4) Cl2 0.0388(4) 0.1034(8) 0.0576(5) -0.0437(6) -0.0199(4) 0.0194(5) N9 0.0236(11) 0.0326(12) 0.0368(12) -0.0127(10) -0.0074(9) -0.0050(9) N4 0.0252(11) 0.0348(12) 0.0346(12) -0.0164(10) -0.0043(9) -0.0032(9) N3 0.0239(11) 0.0367(13) 0.0479(14) -0.0234(11) -0.0014(10) -0.0062(9) N10 0.0246(11) 0.0331(12) 0.0390(13) -0.0127(10) -0.0082(9) -0.0048(9) N5 0.0265(11) 0.0310(11) 0.0350(12) -0.0151(9) -0.0051(9) -0.0042(9) N8 0.0270(11) 0.0421(13) 0.0314(12) -0.0119(10) -0.0034(9) -0.0023(10) N1 0.0273(12) 0.0382(13) 0.0531(15) -0.0244(12) -0.0039(11) -0.0077(10) N6 0.0397(14) 0.0514(16) 0.0313(13) -0.0173(11) -0.0067(11) -0.0008(12) C32 0.0244(12) 0.0301(13) 0.0367(14) -0.0130(11) -0.0071(10) -0.0022(10) C7 0.0249(12) 0.0330(14) 0.0395(15) -0.0172(12) -0.0040(11) -0.0042(10) C27 0.0247(13) 0.0349(14) 0.0377(15) -0.0145(12) -0.0044(11) -0.0038(10) C13 0.0303(13) 0.0318(13) 0.0328(14) -0.0134(11) -0.0043(11) -0.0051(11) C33 0.0218(12) 0.0387(15) 0.0378(15) -0.0131(12) -0.0081(11) -0.0022(10) C8 0.0274(13) 0.0310(13) 0.0372(15) -0.0146(11) -0.0038(11) -0.0044(10) C25 0.0307(14) 0.0329(14) 0.0392(15) -0.0125(12) -0.0069(12) -0.0055(11) C6 0.0281(14) 0.0410(16) 0.0545(19) -0.0245(14) -0.0038(13) -0.0076(12) C24 0.0419(17) 0.0512(19) 0.0351(16) -0.0177(14) -0.0021(13) -0.0008(14) C14 0.0370(15) 0.0355(15) 0.0377(15) -0.0151(12) -0.0006(12) -0.0070(12) C38 0.0285(14) 0.0396(16) 0.0441(17) -0.0147(13) -0.0053(12) -0.0035(12) C9 0.0362(15) 0.0393(16) 0.0396(16) -0.0126(13) -0.0009(12) -0.0076(12) C5 0.0299(14) 0.0395(16) 0.0553(19) -0.0227(14) -0.0050(13) -0.0081(12) C26 0.0378(16) 0.0535(19) 0.0392(17) -0.0166(15) -0.0030(13) -0.0028(14) C15 0.0350(15) 0.0409(16) 0.0453(17) -0.0200(14) -0.0014(13) -0.0067(12) C12 0.0328(14) 0.0376(15) 0.0432(16) -0.0230(13) -0.0065(12) -0.0024(11) C31 0.0304(14) 0.0445(17) 0.0475(17) -0.0198(14) -0.0137(13) -0.0047(12) C34 0.0319(15) 0.0442(17) 0.0423(17) -0.0169(13) -0.0079(12) -0.0025(12) C10 0.0391(16) 0.0536(19) 0.0333(15) -0.0147(14) 0.0007(12) -0.0071(14) C11 0.0366(16) 0.0493(18) 0.0419(17) -0.0274(14) -0.0067(13) 0.0013(13) C20 0.048(2) 0.072(2) 0.0396(18) -0.0193(17) -0.0137(15) -0.0015(17) C37 0.0411(18) 0.0410(17) 0.055(2) -0.0074(15) -0.0012(15) -0.0090(14) C1 0.0353(17) 0.052(2) 0.088(3) -0.043(2) 0.0016(17) -0.0104(15) C29 0.0412(18) 0.0493(19) 0.052(2) -0.0122(15) -0.0051(15) -0.0201(15) C16 0.051(2) 0.050(2) 0.064(2) -0.0273(18) 0.0097(17) -0.0229(17) C4 0.0288(15) 0.052(2) 0.088(3) -0.037(2) -0.0021(16) -0.0108(14) C2 0.049(2) 0.058(2) 0.112(4) -0.056(2) -0.001(2) -0.0183(18) C19 0.0474(19) 0.0491(19) 0.0474(19) -0.0093(15) -0.0085(15) -0.0068(15) C23 0.051(2) 0.083(3) 0.0399(19) -0.0250(19) 0.0005(16) 0.001(2) C3 0.0401(19) 0.056(2) 0.111(4) -0.043(2) -0.008(2) -0.0189(17) C35 0.054(2) 0.070(3) 0.0413(19) -0.0232(17) 0.0003(16) -0.0101(18) C28 0.0388(18) 0.058(2) 0.067(2) -0.0177(18) -0.0024(16) -0.0266(16) C18 0.072(3) 0.050(2) 0.055(2) -0.0001(18) -0.004(2) -0.006(2) C21 0.069(3) 0.083(3) 0.0383(19) -0.0219(19) -0.0162(18) -0.005(2) C30 0.0322(16) 0.056(2) 0.066(2) -0.0275(18) -0.0151(15) -0.0109(14) C36 0.055(2) 0.067(3) 0.045(2) -0.0048(18) 0.0012(17) -0.0186(19) C17 0.071(3) 0.046(2) 0.065(3) -0.0115(18) 0.014(2) -0.0234(19) C22 0.076(3) 0.089(3) 0.0367(19) -0.027(2) -0.0028(19) -0.002(2) N2 0.0196(9) 0.034(2) 0.0369(14) -0.022(2) 0.0001(11) -0.0052(9) N7 0.0196(9) 0.034(2) 0.0369(14) -0.022(2) 0.0001(11) -0.0052(9) N7A 0.0196(9) 0.034(2) 0.0369(14) -0.022(2) 0.0001(11) -0.0052(9) N2A 0.0196(9) 0.034(2) 0.0369(14) -0.022(2) 0.0001(11) -0.0052(9) 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' 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_ _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 N9 Pd1 Cl1 89.78(7) . . ? N3 Pd1 Cl1 175.59(7) . . ? N3 Pd1 N9 94.54(9) . . ? N3 Pd1 N1 80.75(10) . . ? N1 Pd1 Cl1 94.99(7) . . ? N1 Pd1 N9 174.07(10) . . ? N4 Pd2 Cl2 88.69(7) . . ? N8 Pd2 Cl2 175.55(7) . . ? N8 Pd2 N4 95.62(9) . . ? N8 Pd2 N6 80.40(10) . . ? N6 Pd2 Cl2 95.36(8) . . ? N6 Pd2 N4 174.84(10) . . ? C32 N9 Pd1 125.74(19) . . ? C32 N9 C27 109.3(2) . . ? C27 N9 Pd1 123.86(18) . . ? C7 N4 Pd2 123.85(18) . . ? C13 N4 Pd2 127.5(2) . . ? C13 N4 C7 108.6(2) . . ? C7 N3 Pd1 121.41(18) . . ? C6 N3 Pd1 117.10(19) . . ? C6 N3 C7 121.5(2) . . ? C32 N10 C25 108.8(2) . . ? C32 N10 C31 129.3(3) . . ? C31 N10 C25 121.6(2) . . ? C13 N5 C8 108.5(2) . . ? C13 N5 C12 130.2(2) . . ? C12 N5 C8 121.1(2) . . ? C27 N8 Pd2 123.69(19) . . ? C26 N8 Pd2 116.3(2) . . ? C26 N8 C27 120.0(3) . . ? C5 N1 Pd1 113.81(19) . . ? C1 N1 Pd1 126.4(2) . . ? C1 N1 C5 119.8(3) . . ? C24 N6 Pd2 114.0(2) . . ? C20 N6 Pd2 126.7(2) . . ? C20 N6 C24 119.3(3) . . ? N9 C32 N10 108.0(2) . . ? N9 C32 C33 126.9(2) . . ? N10 C32 C33 125.0(2) . . ? N4 C7 N3 120.9(2) . . ? N4 C7 C8 108.8(2) . . ? C8 C7 N3 130.1(3) . . ? N9 C27 N8 119.9(2) . . ? N9 C27 C25 108.4(3) . . ? C25 C27 N8 131.7(3) . . ? N4 C13 N5 108.5(2) . . ? N4 C13 C14 127.6(3) . . ? N5 C13 C14 123.8(2) . . ? C38 C33 C32 120.5(3) . . ? C34 C33 C32 122.3(3) . . ? C34 C33 C38 117.2(3) . . ? N5 C8 C9 118.6(3) . . ? C7 C8 N5 105.6(2) . . ? C7 C8 C9 135.8(3) . . ? N10 C25 C29 118.5(3) . . ? C27 C25 N10 105.4(2) . . ? C27 C25 C29 136.0(3) . . ? N3 C6 C5 111.6(3) . . ? N2 C6 N3 125.9(5) . . ? N2 C6 C5 121.8(5) . . ? N2A C6 N3 128.2(6) . . ? N2A C6 C5 118.5(6) . . ? N6 C24 C26 116.1(3) . . ? N6 C24 C23 121.7(3) . . ? C23 C24 C26 122.1(3) . . ? C15 C14 C13 122.1(3) . . ? C15 C14 C19 117.5(3) . . ? C19 C14 C13 120.3(3) . . ? C33 C38 H38 119.5 . . ? C37 C38 C33 121.0(3) . . ? C37 C38 H38 119.5 . . ? C8 C9 H9 120.0 . . ? C10 C9 C8 119.9(3) . . ? C10 C9 H9 120.0 . . ? N1 C5 C6 116.3(3) . . ? N1 C5 C4 121.4(3) . . ? C4 C5 C6 122.3(3) . . ? N8 C26 C24 112.1(3) . . ? N7 C26 N8 125.8(5) . . ? N7 C26 C24 121.0(5) . . ? N7A C26 N8 126.8(5) . . ? N7A C26 C24 119.1(5) . . ? C14 C15 Cl4 120.2(2) . . ? C16 C15 Cl4 118.3(3) . . ? C16 C15 C14 121.5(3) . . ? N5 C12 H12 120.6 . . ? C11 C12 N5 118.8(3) . . ? C11 C12 H12 120.6 . . ? N10 C31 H31 120.8 . . ? C30 C31 N10 118.4(3) . . ? C30 C31 H31 120.8 . . ? C33 C34 Cl3 120.1(2) . . ? C35 C34 Cl3 118.2(3) . . ? C35 C34 C33 121.7(3) . . ? C9 C10 H10 120.2 . . ? C9 C10 C11 119.6(3) . . ? C11 C10 H10 120.2 . . ? C12 C11 C10 121.7(3) . . ? C12 C11 H11 119.2 . . ? C10 C11 H11 119.2 . . ? N6 C20 H20 119.4 . . ? N6 C20 C21 121.1(4) . . ? C21 C20 H20 119.4 . . ? C38 C37 H37 119.8 . . ? C38 C37 C36 120.4(3) . . ? C36 C37 H37 119.8 . . ? N1 C1 H1 119.4 . . ? N1 C1 C2 121.2(3) . . ? C2 C1 H1 119.4 . . ? C25 C29 H29 120.4 . . ? C28 C29 C25 119.2(3) . . ? C28 C29 H29 120.4 . . ? C15 C16 H16 120.2 . . ? C17 C16 C15 119.5(4) . . ? C17 C16 H16 120.2 . . ? C5 C4 H4 120.3 . . ? C5 C4 C3 119.3(3) . . ? C3 C4 H4 120.3 . . ? C1 C2 H2 120.2 . . ? C3 C2 C1 119.6(3) . . ? C3 C2 H2 120.2 . . ? C14 C19 H19 119.7 . . ? C18 C19 C14 120.7(4) . . ? C18 C19 H19 119.7 . . ? C24 C23 H23 120.5 . . ? C24 C23 C22 118.9(4) . . ? C22 C23 H23 120.5 . . ? C4 C3 H3 120.6 . . ? C2 C3 C4 118.7(3) . . ? C2 C3 H3 120.6 . . ? C34 C35 H35 120.3 . . ? C36 C35 C34 119.3(3) . . ? C36 C35 H35 120.3 . . ? C29 C28 H28 119.6 . . ? C29 C28 C30 120.9(3) . . ? C30 C28 H28 119.6 . . ? C19 C18 H18 120.0 . . ? C17 C18 C19 120.1(4) . . ? C17 C18 H18 120.0 . . ? C20 C21 H21 120.2 . . ? C22 C21 C20 119.6(4) . . ? C22 C21 H21 120.2 . . ? C31 C30 C28 121.3(3) . . ? C31 C30 H30 119.4 . . ? C28 C30 H30 119.4 . . ? C37 C36 H36 119.9 . . ? C35 C36 C37 120.2(3) . . ? C35 C36 H36 119.9 . . ? C16 C17 C18 120.5(4) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C23 C22 H22 120.3 . . ? C21 C22 C23 119.4(4) . . ? C21 C22 H22 120.3 . . ? C6 N2 H2A 120.0 . . ? C6 N2 H2B 120.0 . . ? H2A N2 H2B 120.0 . . ? C26 N7 H7A 120.0 . . ? C26 N7 H7B 120.0 . . ? H7A N7 H7B 120.0 . . ? C26 N7A H7AA 120.0 . . ? C26 N7A H7AB 120.0 . . ? H7AA N7A H7AB 120.0 . . ? C6 N2A H2AA 120.0 . . ? C6 N2A H2AB 120.0 . . ? H2AA N2A H2AB 120.0 . . ? 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 2.3105(8) . ? Pd1 N9 2.033(2) . ? Pd1 N3 1.991(2) . ? Pd1 N1 2.013(2) . ? Pd2 Cl2 2.3158(10) . ? Pd2 N4 2.030(2) . ? Pd2 N8 2.016(2) . ? Pd2 N6 2.016(3) . ? Cl3 C34 1.739(3) . ? Cl4 C15 1.734(3) . ? N9 C32 1.338(3) . ? N9 C27 1.366(4) . ? N4 C7 1.370(4) . ? N4 C13 1.338(3) . ? N3 C7 1.389(3) . ? N3 C6 1.347(4) . ? N10 C32 1.363(3) . ? N10 C25 1.397(4) . ? N10 C31 1.393(3) . ? N5 C13 1.363(4) . ? N5 C8 1.396(3) . ? N5 C12 1.390(3) . ? N8 C27 1.387(4) . ? N8 C26 1.342(4) . ? N1 C5 1.343(4) . ? N1 C1 1.335(4) . ? N6 C24 1.342(4) . ? N6 C20 1.342(4) . ? C32 C33 1.464(4) . ? C7 C8 1.376(4) . ? C27 C25 1.382(4) . ? C13 C14 1.473(4) . ? C33 C38 1.408(4) . ? C33 C34 1.396(4) . ? C8 C9 1.412(4) . ? C25 C29 1.417(4) . ? C6 C5 1.502(4) . ? C6 N2 1.249(6) . ? C6 N2A 1.221(7) . ? C24 C26 1.506(5) . ? C24 C23 1.373(5) . ? C14 C15 1.395(4) . ? C14 C19 1.397(5) . ? C38 H38 0.9300 . ? C38 C37 1.368(5) . ? C9 H9 0.9300 . ? C9 C10 1.355(4) . ? C5 C4 1.375(4) . ? C26 N7 1.260(6) . ? C26 N7A 1.236(6) . ? C15 C16 1.382(5) . ? C12 H12 0.9300 . ? C12 C11 1.344(4) . ? C31 H31 0.9300 . ? C31 C30 1.345(5) . ? C34 C35 1.385(5) . ? C10 H10 0.9300 . ? C10 C11 1.419(5) . ? C11 H11 0.9300 . ? C20 H20 0.9300 . ? C20 C21 1.377(5) . ? C37 H37 0.9300 . ? C37 C36 1.384(6) . ? C1 H1 0.9300 . ? C1 C2 1.381(5) . ? C29 H29 0.9300 . ? C29 C28 1.347(5) . ? C16 H16 0.9300 . ? C16 C17 1.369(6) . ? C4 H4 0.9300 . ? C4 C3 1.384(5) . ? C2 H2 0.9300 . ? C2 C3 1.375(6) . ? C19 H19 0.9300 . ? C19 C18 1.386(5) . ? C23 H23 0.9300 . ? C23 C22 1.378(6) . ? C3 H3 0.9300 . ? C35 H35 0.9300 . ? C35 C36 1.379(6) . ? C28 H28 0.9300 . ? C28 C30 1.415(5) . ? C18 H18 0.9300 . ? C18 C17 1.374(6) . ? C21 H21 0.9300 . ? C21 C22 1.363(6) . ? C30 H30 0.9300 . ? C36 H36 0.9300 . ? C17 H17 0.9300 . ? C22 H22 0.9300 . ? N2 H2A 0.8600 . ? N2 H2B 0.8600 . ? N7 H7A 0.8600 . ? N7 H7B 0.8600 . ? N7A H7AA 0.8600 . ? N7A H7AB 0.8600 . ? N2A H2AA 0.8600 . ? N2A H2AB 0.8600 . ? 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 N9 C32 N10 165.59(18) . . . . ? Pd1 N9 C32 C33 -15.9(4) . . . . ? Pd1 N9 C27 N8 17.1(4) . . . . ? Pd1 N9 C27 C25 -166.18(19) . . . . ? Pd1 N3 C7 N4 59.6(3) . . . . ? Pd1 N3 C7 C8 -114.3(3) . . . . ? Pd1 N3 C6 C5 -5.5(4) . . . . ? Pd1 N3 C6 N2 164.3(7) . . . . ? Pd1 N3 C6 N2A -169.9(8) . . . . ? Pd1 N1 C5 C6 4.2(4) . . . . ? Pd1 N1 C5 C4 -177.0(3) . . . . ? Pd1 N1 C1 C2 177.8(3) . . . . ? Pd2 N4 C7 N3 6.1(4) . . . . ? Pd2 N4 C7 C8 -178.81(18) . . . . ? Pd2 N4 C13 N5 177.75(17) . . . . ? Pd2 N4 C13 C14 -0.4(4) . . . . ? Pd2 N8 C27 N9 51.3(3) . . . . ? Pd2 N8 C27 C25 -124.5(3) . . . . ? Pd2 N8 C26 C24 -8.2(4) . . . . ? Pd2 N8 C26 N7 160.0(5) . . . . ? Pd2 N8 C26 N7A -171.9(5) . . . . ? Pd2 N6 C24 C26 6.9(4) . . . . ? Pd2 N6 C24 C23 -176.1(3) . . . . ? Pd2 N6 C20 C21 178.4(3) . . . . ? Cl3 C34 C35 C36 179.9(3) . . . . ? Cl4 C15 C16 C17 176.0(3) . . . . ? N9 C32 C33 C38 59.0(4) . . . . ? N9 C32 C33 C34 -120.4(3) . . . . ? N9 C27 C25 N10 -1.0(3) . . . . ? N9 C27 C25 C29 175.3(4) . . . . ? N4 C7 C8 N5 1.2(3) . . . . ? N4 C7 C8 C9 -178.4(3) . . . . ? N4 C13 C14 C15 -123.8(3) . . . . ? N4 C13 C14 C19 58.4(4) . . . . ? N3 C7 C8 N5 175.7(3) . . . . ? N3 C7 C8 C9 -3.9(6) . . . . ? N3 C6 C5 N1 0.7(4) . . . . ? N3 C6 C5 C4 -178.0(3) . . . . ? N10 C32 C33 C38 -122.7(3) . . . . ? N10 C32 C33 C34 57.9(4) . . . . ? N10 C25 C29 C28 2.2(5) . . . . ? N10 C31 C30 C28 0.5(5) . . . . ? N5 C13 C14 C15 58.3(4) . . . . ? N5 C13 C14 C19 -119.5(3) . . . . ? N5 C8 C9 C10 2.3(4) . . . . ? N5 C12 C11 C10 0.0(5) . . . . ? N8 C27 C25 N10 175.2(3) . . . . ? N8 C27 C25 C29 -8.5(6) . . . . ? N1 C5 C4 C3 -0.5(6) . . . . ? N1 C1 C2 C3 -1.8(7) . . . . ? N6 C24 C26 N8 0.8(5) . . . . ? N6 C24 C26 N7 -168.0(5) . . . . ? N6 C24 C26 N7A 165.9(5) . . . . ? N6 C24 C23 C22 -2.6(6) . . . . ? N6 C20 C21 C22 -2.5(7) . . . . ? C32 N9 C27 N8 -174.5(2) . . . . ? C32 N9 C27 C25 2.2(3) . . . . ? C32 N10 C25 C27 -0.5(3) . . . . ? C32 N10 C25 C29 -177.6(3) . . . . ? C32 N10 C31 C30 175.1(3) . . . . ? C32 C33 C38 C37 178.9(3) . . . . ? C32 C33 C34 Cl3 1.4(4) . . . . ? C32 C33 C34 C35 -179.5(3) . . . . ? C7 N4 C13 N5 -0.5(3) . . . . ? C7 N4 C13 C14 -178.7(3) . . . . ? C7 N3 C6 C5 174.5(3) . . . . ? C7 N3 C6 N2 -15.6(8) . . . . ? C7 N3 C6 N2A 10.1(9) . . . . ? C7 C8 C9 C10 -178.1(3) . . . . ? C27 N9 C32 N10 -2.5(3) . . . . ? C27 N9 C32 C33 176.0(3) . . . . ? C27 N8 C26 C24 172.9(3) . . . . ? C27 N8 C26 N7 -18.9(7) . . . . ? C27 N8 C26 N7A 9.1(7) . . . . ? C27 C25 C29 C28 -173.7(4) . . . . ? C13 N4 C7 N3 -175.5(2) . . . . ? C13 N4 C7 C8 -0.4(3) . . . . ? C13 N5 C8 C7 -1.5(3) . . . . ? C13 N5 C8 C9 178.1(3) . . . . ? C13 N5 C12 C11 179.6(3) . . . . ? C13 C14 C15 Cl4 7.9(4) . . . . ? C13 C14 C15 C16 -173.8(3) . . . . ? C13 C14 C19 C18 175.9(3) . . . . ? C33 C38 C37 C36 0.4(5) . . . . ? C33 C34 C35 C36 0.8(5) . . . . ? C8 N5 C13 N4 1.3(3) . . . . ? C8 N5 C13 C14 179.6(3) . . . . ? C8 N5 C12 C11 4.8(4) . . . . ? C8 C9 C10 C11 2.4(5) . . . . ? C25 N10 C32 N9 1.9(3) . . . . ? C25 N10 C32 C33 -176.7(3) . . . . ? C25 N10 C31 C30 1.4(4) . . . . ? C25 C29 C28 C30 -0.3(6) . . . . ? C6 N3 C7 N4 -120.5(3) . . . . ? C6 N3 C7 C8 65.6(4) . . . . ? C6 C5 C4 C3 178.2(4) . . . . ? C24 N6 C20 C21 1.2(6) . . . . ? C24 C23 C22 C21 1.3(7) . . . . ? C14 C15 C16 C17 -2.4(5) . . . . ? C14 C19 C18 C17 -1.7(6) . . . . ? C38 C33 C34 Cl3 -177.9(2) . . . . ? C38 C33 C34 C35 1.1(4) . . . . ? C38 C37 C36 C35 1.6(6) . . . . ? C9 C10 C11 C12 -3.6(5) . . . . ? C5 N1 C1 C2 0.6(6) . . . . ? C5 C4 C3 C2 -0.7(7) . . . . ? C26 N8 C27 N9 -129.9(3) . . . . ? C26 N8 C27 C25 54.3(5) . . . . ? C26 C24 C23 C22 174.2(4) . . . . ? C15 C14 C19 C18 -2.0(5) . . . . ? C15 C16 C17 C18 -1.5(6) . . . . ? C12 N5 C13 N4 -174.0(3) . . . . ? C12 N5 C13 C14 4.2(5) . . . . ? C12 N5 C8 C7 174.3(2) . . . . ? C12 N5 C8 C9 -6.0(4) . . . . ? C31 N10 C32 N9 -172.4(3) . . . . ? C31 N10 C32 C33 9.0(5) . . . . ? C31 N10 C25 C27 174.3(3) . . . . ? C31 N10 C25 C29 -2.8(4) . . . . ? C34 C33 C38 C37 -1.7(4) . . . . ? C34 C35 C36 C37 -2.1(6) . . . . ? C20 N6 C24 C26 -175.6(3) . . . . ? C20 N6 C24 C23 1.4(6) . . . . ? C20 C21 C22 C23 1.2(7) . . . . ? C1 N1 C5 C6 -178.2(3) . . . . ? C1 N1 C5 C4 0.6(5) . . . . ? C1 C2 C3 C4 1.8(7) . . . . ? C29 C28 C30 C31 -1.1(6) . . . . ? C19 C14 C15 Cl4 -174.3(3) . . . . ? C19 C14 C15 C16 4.1(5) . . . . ? C19 C18 C17 C16 3.6(7) . . . . ? C23 C24 C26 N8 -176.2(4) . . . . ? C23 C24 C26 N7 15.0(7) . . . . ? C23 C24 C26 N7A -11.1(7) . . . . ? N2 C6 C5 N1 -169.6(7) . . . . ? N2 C6 C5 C4 11.6(8) . . . . ? N2A C6 C5 N1 166.8(7) . . . . ? N2A C6 C5 C4 -11.9(9) . . . . ? 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 -0.536 0.000 0.000 559.2 209.9 '5 dmf'