#------------------------------------------------------------------------------ #$Date: 2024-10-24 04:29:22 +0300 (Thu, 24 Oct 2024) $ #$Revision: 295603 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572930.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_1572930 loop_ _publ_author_name 'Sarkar, Prasenjit' 'Manamel, Litty Thomas' 'Saha, Puranjay' 'Jana, Chinmay' 'Sarmah, Amrit' 'Mohanan, Kannan Udaya' 'Das, Bikas C.' 'Mukherjee, Chandan' _publ_section_title ; A Triradical-Containing Trinuclear Pd(II) Complex: Spin-Polarized Electronic Transmission, Analog Resistive Switching and Neuromorphic Advancements ; _journal_name_full 'Materials Horizons' _journal_paper_doi 10.1039/D4MH00928B _journal_year 2024 _chemical_compound_source synthesis _chemical_formula_sum 'C60 H72 N3 O3 Pd3 Se3' _chemical_formula_weight 1439.28 _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_cell_setting triclinic _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2023-07-21 deposited with the CCDC. 2024-10-23 downloaded from the CCDC. ; _cell_angle_alpha 79.8730(10) _cell_angle_beta 77.5150(10) _cell_angle_gamma 64.584(2) _cell_formula_units_Z 4 _cell_length_a 14.0778(3) _cell_length_b 15.5286(3) _cell_length_c 31.7803(4) _cell_measurement_reflns_used 17351 _cell_measurement_temperature 100.00(13) _cell_measurement_theta_max 28.5460 _cell_measurement_theta_min 2.6250 _cell_volume 6099.4(2) _computing_cell_refinement 'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 100.00(13) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0443 _diffrn_reflns_av_unetI/netI 0.0715 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 41832 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.247 _exptl_absorpt_coefficient_mu 2.709 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.28840 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.567 _exptl_crystal_description block _exptl_crystal_F_000 2868 _exptl_crystal_recrystallization_method 'chloroform and acetonitrile' _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.33 _exptl_crystal_size_min 0.31 _refine_diff_density_max 1.671 _refine_diff_density_min -1.544 _refine_diff_density_rms 0.147 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1333 _refine_ls_number_reflns 21485 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.045 _refine_ls_R_factor_all 0.0594 _refine_ls_R_factor_gt 0.0473 _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^)+(0.0536P)^2^+2.2813P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1126 _refine_ls_wR_factor_ref 0.1192 _reflns_Friedel_coverage 0.000 _reflns_number_gt 17281 _reflns_number_total 21485 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4mh00928b2.cif _cod_data_source_block shelx _cod_database_code 1572930 _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_res_file ; TITL exp_5755_a.res in P-1 shelx.res created by SHELXL-2018/3 at 13:22:55 on 01-Oct-2021 CELL 0.71073 14.0778 15.5286 31.7803 79.873 77.515 64.584 ZERR 4.00 0.0003 0.0003 0.0004 0.001 0.001 0.002 LATT 1 SFAC C N O PD SE H UNIT 240 12 12 12 12 288 MERG 2 OMIT -3.00 50.00 OMIT -4 -2 2 OMIT -2 2 5 OMIT 1 0 6 OMIT 2 1 10 OMIT 4 1 6 OMIT 2 2 2 FMAP 2 PLAN 5 ACTA L.S. 20 WGHT 0.053600 2.281300 FVAR 1.67725 PD4 4 0.373859 0.925086 0.238863 11.00000 0.01165 0.01377 = 0.00823 -0.00076 0.00213 -0.00521 PD6 4 0.280991 0.762413 0.217170 11.00000 0.01216 0.01361 = 0.00945 -0.00128 0.00261 -0.00522 PD1 4 0.414104 0.115650 0.359237 11.00000 0.01400 0.01697 = 0.00612 0.00011 -0.00087 -0.00728 PD3 4 0.369130 0.316315 0.283913 11.00000 0.01353 0.01580 = 0.00795 -0.00076 -0.00141 -0.00529 PD2 4 0.189985 0.207422 0.297571 11.00000 0.01372 0.01469 = 0.00772 0.00090 -0.00015 -0.00549 PD5 4 0.564554 0.679128 0.227392 11.00000 0.01381 0.01400 = 0.00601 -0.00065 0.00171 -0.00525 SE5 5 0.503040 0.795009 0.276927 11.00000 0.01451 0.01492 = 0.00671 -0.00098 0.00181 -0.00476 SE2 5 0.334144 0.062785 0.314936 11.00000 0.01465 0.01437 = 0.00752 -0.00090 -0.00074 -0.00584 SE1 5 0.512668 0.163563 0.297704 11.00000 0.01347 0.01707 = 0.00700 -0.00080 0.00047 -0.00525 SE6 5 0.414346 0.637440 0.252990 11.00000 0.01737 0.01379 = 0.00729 0.00153 0.00204 -0.00681 SE4 5 0.236868 0.873398 0.269872 11.00000 0.01447 0.01670 = 0.01038 -0.00255 0.00455 -0.00733 SE3 5 0.297951 0.260773 0.238510 11.00000 0.01470 0.01634 = 0.00691 -0.00101 0.00002 -0.00586 O4 3 0.473857 0.983771 0.203165 11.00000 0.01445 0.02002 = 0.01503 0.00307 -0.00130 -0.00751 O1 3 0.337499 0.085954 0.418409 11.00000 0.01724 0.02996 = 0.01016 -0.00238 0.00039 -0.01388 O3 3 0.399373 0.388113 0.324086 11.00000 0.02192 0.01820 = 0.01239 -0.00537 -0.00370 -0.00693 O6 3 0.176034 0.851988 0.177234 11.00000 0.01359 0.02139 = 0.01743 -0.00431 -0.00253 -0.00429 O5 3 0.641676 0.584396 0.181452 11.00000 0.02332 0.01892 = 0.01016 -0.00454 0.00365 -0.00923 O2 3 0.048291 0.323044 0.293249 11.00000 0.01633 0.01935 = 0.01866 0.00119 -0.00022 -0.00283 N4 2 0.265775 1.038898 0.209635 11.00000 0.01498 0.01322 = 0.00516 0.00217 -0.00047 -0.00905 N2 2 0.099506 0.168967 0.347901 11.00000 0.01645 0.01531 = 0.00950 0.00290 0.00139 -0.00655 N3 2 0.256150 0.446202 0.272617 11.00000 0.01346 0.01017 = 0.00911 0.00208 -0.00100 -0.00375 N6 2 0.315789 0.672776 0.172804 11.00000 0.01418 0.01594 = 0.01239 -0.00241 -0.00079 -0.00609 N5 2 0.689066 0.714933 0.205265 11.00000 0.01414 0.01218 = 0.00862 -0.00234 -0.00186 -0.00289 N1 2 0.486229 0.154255 0.396191 11.00000 0.01304 0.02532 = 0.00687 0.00373 -0.00256 -0.00924 C40 1 0.242683 0.015487 0.357677 11.00000 0.01640 0.01819 = 0.01165 -0.00479 -0.00323 -0.00619 C61 1 0.312638 1.086285 0.176958 11.00000 0.01072 0.01315 = 0.00945 -0.00319 0.00073 -0.00251 C95 1 0.707797 0.775485 0.227110 11.00000 0.01473 0.00653 = 0.00536 0.00122 -0.00232 -0.00177 C62 1 0.424863 1.054611 0.175776 11.00000 0.01472 0.01372 = 0.01049 -0.00208 -0.00177 -0.00327 C75 1 0.157040 1.063127 0.223467 11.00000 0.01185 0.02027 = 0.01679 -0.01071 0.00471 -0.00476 C35 1 0.136389 0.074212 0.368125 11.00000 0.01952 0.01946 = 0.01566 -0.00071 -0.00312 -0.01013 C42 1 0.322566 0.473217 0.328413 11.00000 0.00950 0.01487 = 0.01438 0.00012 0.00179 -0.00555 C80 1 0.128835 0.990744 0.248322 11.00000 0.01498 0.01573 = 0.01663 -0.00402 0.00470 -0.00401 C100 1 0.627825 0.822338 0.260188 11.00000 0.01212 0.00654 = 0.01142 0.00089 -0.00404 0.00399 C39 1 0.285775 -0.079008 0.375361 11.00000 0.02209 0.01653 = 0.01146 -0.00196 -0.00230 -0.00604 AFIX 43 H39 6 0.357805 -0.117180 0.367958 11.00000 -1.20000 AFIX 0 C21 1 0.008946 0.244801 0.361096 11.00000 0.01407 0.02054 = 0.01751 0.00891 -0.00792 -0.01036 C99 1 0.637841 0.885648 0.282735 11.00000 0.02395 0.01455 = 0.00923 -0.00392 -0.00245 -0.00321 AFIX 43 H99 6 0.582454 0.918021 0.303796 11.00000 -1.20000 AFIX 0 C115 1 0.379700 0.574795 0.180064 11.00000 0.00935 0.01583 = 0.01584 -0.00004 0.00696 -0.00526 C56 1 0.198781 0.388727 0.221642 11.00000 0.02140 0.01543 = 0.00686 0.00314 0.00003 -0.00919 C15 1 0.571197 0.180529 0.376942 11.00000 0.01626 0.01176 = 0.01165 0.00193 -0.00121 -0.00469 C43 1 0.318209 0.533914 0.358040 11.00000 0.01055 0.01756 = 0.00816 0.00215 -0.00436 -0.00304 C2 1 0.362515 0.114110 0.448716 11.00000 0.01853 0.01396 = 0.01262 -0.00020 -0.00447 -0.00397 C101 1 0.278397 0.719490 0.135766 11.00000 0.00980 0.02440 = 0.01244 -0.00412 0.00008 -0.01038 C55 1 0.197465 0.467625 0.238878 11.00000 0.00851 0.01596 = 0.00883 0.00079 0.00319 -0.00368 C41 1 0.239921 0.505348 0.302093 11.00000 0.01666 0.01838 = 0.01538 -0.00090 -0.00093 -0.00979 C1 1 0.439389 0.156160 0.438789 11.00000 0.01670 0.01621 = 0.00898 0.00361 -0.00147 -0.00834 C116 1 0.436963 0.545493 0.213906 11.00000 0.01965 0.01184 = 0.01075 0.00397 -0.00052 -0.01191 C102 1 0.199160 0.816775 0.140244 11.00000 0.01089 0.02014 = 0.01807 -0.00263 -0.00247 -0.00593 C81 1 0.745160 0.676520 0.167289 11.00000 0.01316 0.02059 = 0.00859 -0.00192 0.00357 -0.00298 C76 1 0.076460 1.153347 0.217282 11.00000 0.02213 0.01676 = 0.02335 -0.00353 0.00499 -0.00656 AFIX 43 H76 6 0.093947 1.204040 0.203874 11.00000 -1.20000 AFIX 0 C22 1 -0.017974 0.326514 0.329196 11.00000 0.01825 0.01710 = 0.01241 0.00214 -0.00433 -0.00766 C63 1 0.483073 1.101597 0.144826 11.00000 0.01564 0.01144 = 0.01301 -0.00204 -0.00274 -0.00483 C82 1 0.719787 0.602046 0.157364 11.00000 0.01569 0.01571 = 0.00949 0.00114 -0.00135 -0.00467 C106 1 0.314601 0.685160 0.094257 11.00000 0.01837 0.01948 = 0.02103 -0.00061 -0.00118 -0.01244 AFIX 43 H106 6 0.369048 0.624549 0.090983 11.00000 -1.20000 AFIX 0 C64 1 0.425065 1.172608 0.116615 11.00000 0.01520 0.02176 = 0.01198 0.00072 0.00218 -0.01157 AFIX 43 H64 6 0.460575 1.204966 0.096882 11.00000 -1.20000 AFIX 0 C67 1 0.600518 1.071589 0.144375 11.00000 0.01050 0.01895 = 0.01100 0.00469 -0.00072 -0.00448 C86 1 0.817494 0.707227 0.137073 11.00000 0.00980 0.00984 = 0.01732 0.00231 -0.00202 -0.00120 AFIX 43 H86 6 0.828445 0.759313 0.142019 11.00000 -1.20000 AFIX 0 C3 1 0.312827 0.105725 0.492811 11.00000 0.01715 0.01754 = 0.01380 0.00250 -0.00394 -0.00889 C38 1 0.220356 -0.115495 0.404042 11.00000 0.03000 0.01185 = 0.01897 0.00021 -0.00738 -0.00577 AFIX 43 H38 6 0.248127 -0.178354 0.416452 11.00000 -1.20000 AFIX 0 C117 1 0.505463 0.450156 0.222161 11.00000 0.01963 0.01647 = 0.01899 0.00748 0.00466 -0.00847 AFIX 43 H117 6 0.546830 0.432818 0.243941 11.00000 -1.20000 AFIX 0 C57 1 0.136282 0.403661 0.191463 11.00000 0.02442 0.02226 = 0.00884 -0.00484 -0.00032 -0.01132 AFIX 43 H57 6 0.133807 0.351563 0.181845 11.00000 -1.20000 AFIX 0 C46 1 0.144988 0.589569 0.312040 11.00000 0.01713 0.02351 = 0.01853 -0.00276 -0.00997 -0.00454 AFIX 43 H46 6 0.089147 0.608803 0.296517 11.00000 -1.20000 AFIX 0 C47 1 0.409682 0.505348 0.383336 11.00000 0.02028 0.02317 = 0.00983 -0.00194 -0.00404 -0.00907 C105 1 0.271142 0.739283 0.059041 11.00000 0.01809 0.02400 = 0.01489 -0.00018 -0.00151 -0.01409 C84 1 0.853673 0.579436 0.095027 11.00000 0.01439 0.02772 = 0.01780 -0.00965 -0.00047 -0.00355 AFIX 43 H84 6 0.894462 0.545151 0.071484 11.00000 -1.20000 AFIX 0 C83 1 0.782839 0.549021 0.121064 11.00000 0.01523 0.02184 = 0.01281 -0.00762 0.00045 -0.00623 C66 1 0.260473 1.157849 0.144896 11.00000 0.00936 0.01509 = 0.01135 -0.00190 -0.00214 -0.00231 AFIX 43 H66 6 0.188721 1.175039 0.144476 11.00000 -1.20000 AFIX 0 C65 1 0.315308 1.201139 0.114879 11.00000 0.01486 0.02031 = 0.00741 -0.00461 -0.00024 -0.00496 C6 1 0.455774 0.197926 0.471033 11.00000 0.02250 0.02327 = 0.00812 0.00193 -0.00294 -0.01590 AFIX 43 H6 6 0.501237 0.229319 0.463830 11.00000 -1.20000 AFIX 0 C20 1 0.590827 0.193991 0.331232 11.00000 0.00408 0.02666 = 0.01069 0.00578 -0.00282 -0.00356 C85 1 0.870866 0.660963 0.100945 11.00000 0.01100 0.02497 = 0.00558 -0.00002 0.00214 -0.00445 C60 1 0.141954 0.560432 0.220122 11.00000 0.01963 0.02237 = 0.01322 0.00092 0.00109 -0.01237 AFIX 43 H60 6 0.144332 0.612918 0.229413 11.00000 -1.20000 AFIX 0 C79 1 0.022894 1.006697 0.261428 11.00000 0.01534 0.01983 = 0.04062 -0.00273 0.00818 -0.00828 AFIX 43 H79 6 0.005244 0.957493 0.276877 11.00000 -1.20000 AFIX 0 C120 1 0.382574 0.503484 0.156781 11.00000 0.01789 0.01923 = 0.01069 -0.00215 0.00285 -0.00949 AFIX 43 H120 6 0.340862 0.520524 0.135144 11.00000 -1.20000 AFIX 0 C44 1 0.226722 0.614660 0.364749 11.00000 0.02708 0.02156 = 0.01531 -0.00582 -0.00109 -0.01429 AFIX 43 H44 6 0.222972 0.654960 0.384086 11.00000 -1.20000 AFIX 0 C48 1 0.516799 0.475792 0.353252 11.00000 0.02206 0.03597 = 0.02200 0.00168 -0.00457 -0.01386 AFIX 137 H48A 6 0.527437 0.423133 0.338194 11.00000 -1.50000 H48B 6 0.572965 0.456760 0.369993 11.00000 -1.50000 H48C 6 0.517283 0.528919 0.332670 11.00000 -1.50000 AFIX 0 C36 1 0.068618 0.036635 0.396024 11.00000 0.01686 0.02027 = 0.02003 0.00045 -0.00163 -0.00456 AFIX 43 H36 6 -0.004089 0.073694 0.402259 11.00000 -1.20000 AFIX 0 C104 1 0.186976 0.830151 0.065153 11.00000 0.01849 0.02434 = 0.02158 0.00288 -0.01046 -0.01033 AFIX 43 H104 6 0.154717 0.864599 0.041297 11.00000 -1.20000 AFIX 0 C103 1 0.149027 0.871637 0.103401 11.00000 0.01269 0.01899 = 0.02268 -0.00096 -0.00522 -0.00429 C4 1 0.336841 0.143769 0.523062 11.00000 0.02339 0.02569 = 0.00569 -0.00013 0.00292 -0.00969 AFIX 43 H4 6 0.306290 0.136789 0.551774 11.00000 -1.20000 AFIX 0 C16 1 0.644407 0.185693 0.399294 11.00000 0.02622 0.02769 = 0.01056 0.00615 -0.00591 -0.01670 AFIX 43 H16 6 0.638750 0.170386 0.429106 11.00000 -1.20000 AFIX 0 C69 1 0.662499 0.965998 0.135504 11.00000 0.00891 0.03223 = 0.01674 -0.00148 0.00242 -0.00328 AFIX 137 H69A 6 0.640562 0.926500 0.158740 11.00000 -1.50000 H69B 6 0.737402 0.948744 0.133419 11.00000 -1.50000 H69C 6 0.648286 0.956732 0.108808 11.00000 -1.50000 AFIX 0 C26 1 -0.050759 0.252667 0.403646 11.00000 0.01751 0.01699 = 0.01249 0.00567 -0.00259 -0.00783 AFIX 43 H26 6 -0.029350 0.202500 0.425146 11.00000 -1.20000 AFIX 0 C119 1 0.448565 0.407273 0.166550 11.00000 0.01914 0.02546 = 0.01823 -0.00642 0.00934 -0.01017 AFIX 43 H119 6 0.449575 0.360388 0.151625 11.00000 -1.20000 AFIX 0 C68 1 0.618616 1.085065 0.188333 11.00000 0.02108 0.02584 = 0.02328 0.00446 -0.00376 -0.01447 AFIX 137 H68A 6 0.579374 1.150924 0.194082 11.00000 -1.50000 H68B 6 0.693135 1.067393 0.187665 11.00000 -1.50000 H68C 6 0.594643 1.045293 0.210705 11.00000 -1.50000 AFIX 0 C19 1 0.670945 0.222760 0.310159 11.00000 0.01125 0.02213 = 0.01764 -0.01060 0.00353 -0.00256 AFIX 43 H19 6 0.679738 0.235513 0.280199 11.00000 -1.20000 AFIX 0 C23 1 -0.116818 0.407481 0.338031 11.00000 0.01814 0.02039 = 0.01092 0.00154 -0.00543 -0.00862 C96 1 0.803350 0.787401 0.220408 11.00000 0.01329 0.02309 = 0.01335 -0.00358 0.00126 -0.00306 AFIX 43 H96 6 0.860246 0.752361 0.200524 11.00000 -1.20000 AFIX 0 C58 1 0.075928 0.496424 0.174843 11.00000 0.02290 0.02854 = 0.01789 0.00154 -0.00845 -0.01083 AFIX 43 H58 6 0.030885 0.506680 0.155238 11.00000 -1.20000 AFIX 0 C98 1 0.731422 0.900930 0.273816 11.00000 0.02577 0.02341 = 0.01740 -0.00526 -0.00343 -0.01295 AFIX 43 H98 6 0.738227 0.944419 0.288402 11.00000 -1.20000 AFIX 0 C91 1 0.944261 0.694260 0.065716 11.00000 0.02173 0.02745 = 0.00956 0.00123 0.00190 -0.01115 C5 1 0.404821 0.192746 0.513435 11.00000 0.02546 0.01901 = 0.00851 0.00106 -0.00392 -0.00836 C97 1 0.814504 0.850076 0.242740 11.00000 0.02163 0.01841 = 0.01844 0.00358 -0.00732 -0.00663 AFIX 43 H97 6 0.877726 0.858555 0.237084 11.00000 -1.20000 AFIX 0 C37 1 0.113233 -0.057963 0.414206 11.00000 0.03069 0.02461 = 0.01512 0.00155 0.00482 -0.01893 AFIX 43 H37 6 0.069658 -0.082906 0.433682 11.00000 -1.20000 AFIX 0 C59 1 0.084454 0.573382 0.188190 11.00000 0.01453 0.02135 = 0.00737 0.00200 0.00034 -0.00318 AFIX 43 H59 6 0.050351 0.634711 0.175108 11.00000 -1.20000 AFIX 0 C112 1 0.319731 0.702587 0.014317 11.00000 0.01479 0.03035 = 0.01204 0.00238 -0.00094 -0.01018 C14 1 0.440964 0.169687 0.589462 11.00000 0.03320 0.03955 = 0.01680 -0.00216 -0.00475 -0.01874 AFIX 137 H14A 6 0.386563 0.145739 0.599096 11.00000 -1.50000 H14B 6 0.444436 0.201469 0.612047 11.00000 -1.50000 H14C 6 0.508424 0.117355 0.582457 11.00000 -1.50000 AFIX 0 C7 1 0.232471 0.058719 0.504589 11.00000 0.01696 0.02484 = 0.00829 0.00173 0.00044 -0.00971 C18 1 0.736919 0.232563 0.332820 11.00000 0.01390 0.03068 = 0.02107 -0.00043 0.00575 -0.01271 AFIX 43 H18 6 0.790124 0.252226 0.318274 11.00000 -1.20000 AFIX 0 C45 1 0.136397 0.641152 0.343943 11.00000 0.02299 0.02181 = 0.02204 -0.00523 -0.00169 -0.00782 C73 1 0.286193 1.366355 0.078993 11.00000 0.01752 0.01955 = 0.02247 0.00539 -0.00119 -0.00536 AFIX 137 H73A 6 0.255234 1.392332 0.106433 11.00000 -1.50000 H73B 6 0.254306 1.413200 0.056400 11.00000 -1.50000 H73C 6 0.361465 1.349711 0.074061 11.00000 -1.50000 AFIX 0 C24 1 -0.172047 0.408667 0.378783 11.00000 0.01549 0.01840 = 0.01654 0.00129 -0.00150 -0.00486 AFIX 43 H24 6 -0.235474 0.461741 0.385001 11.00000 -1.20000 AFIX 0 C77 1 -0.029525 1.169216 0.230724 11.00000 0.01208 0.02309 = 0.03717 -0.00572 0.00601 0.00273 AFIX 43 H77 6 -0.082476 1.229852 0.225598 11.00000 -1.20000 AFIX 0 C17 1 0.725222 0.213450 0.377308 11.00000 0.01509 0.03575 = 0.02004 -0.00466 -0.00296 -0.01447 AFIX 43 H17 6 0.771322 0.219117 0.392584 11.00000 -1.20000 AFIX 0 C11 1 0.414545 0.240806 0.549164 11.00000 0.02834 0.02525 = 0.01555 -0.00304 -0.00213 -0.01131 C25 1 -0.139421 0.334083 0.412691 11.00000 0.01833 0.02249 = 0.01492 0.00567 -0.00306 -0.01286 C49 1 0.411790 0.420114 0.416522 11.00000 0.03102 0.03029 = 0.01856 0.00787 -0.00700 -0.01653 AFIX 137 H49A 6 0.345898 0.438331 0.436328 11.00000 -1.50000 H49B 6 0.469823 0.401172 0.432230 11.00000 -1.50000 H49C 6 0.420967 0.367508 0.401773 11.00000 -1.50000 AFIX 0 C9 1 0.283218 -0.040719 0.489992 11.00000 0.03811 0.02894 = 0.00952 -0.00265 0.00356 -0.02297 AFIX 137 H9A 6 0.235460 -0.071893 0.500225 11.00000 -1.50000 H9B 6 0.348393 -0.076822 0.501509 11.00000 -1.50000 H9C 6 0.298124 -0.036778 0.458945 11.00000 -1.50000 AFIX 0 C88 1 0.650475 0.495373 0.103515 11.00000 0.02973 0.05129 = 0.02407 -0.01666 0.00536 -0.02501 AFIX 137 H88A 6 0.641522 0.441417 0.097088 11.00000 -1.50000 H88B 6 0.638708 0.543090 0.079215 11.00000 -1.50000 H88C 6 0.600163 0.521889 0.128466 11.00000 -1.50000 AFIX 0 C72 1 0.146595 1.305215 0.083498 11.00000 0.01808 0.02804 = 0.02049 0.00654 -0.00385 -0.00865 AFIX 137 H72A 6 0.132815 1.250550 0.081898 11.00000 -1.50000 H72B 6 0.119403 1.353258 0.060495 11.00000 -1.50000 H72C 6 0.112188 1.330708 0.110855 11.00000 -1.50000 AFIX 0 C71 1 0.266054 1.275311 0.079132 11.00000 0.01376 0.02319 = 0.01763 0.00220 0.00087 -0.00717 C50 1 0.397264 0.587577 0.407534 11.00000 0.02961 0.02610 = 0.03146 -0.00811 -0.01337 -0.00969 AFIX 137 H50A 6 0.397399 0.641025 0.387108 11.00000 -1.50000 H50B 6 0.455370 0.566738 0.423395 11.00000 -1.50000 H50C 6 0.331244 0.606484 0.427260 11.00000 -1.50000 AFIX 0 C27 1 -0.154059 0.490756 0.302771 11.00000 0.01819 0.02122 = 0.01602 0.00757 -0.00111 -0.00562 C118 1 0.512199 0.381318 0.198153 11.00000 0.02842 0.01135 = 0.02457 0.00194 0.00304 -0.00768 AFIX 43 H118 6 0.559228 0.317883 0.203193 11.00000 -1.20000 AFIX 0 C114 1 0.348846 0.594971 0.015946 11.00000 0.03873 0.03389 = 0.01961 -0.00931 -0.00280 -0.00755 AFIX 137 H11A 6 0.398583 0.560531 0.035715 11.00000 -1.50000 H11B 6 0.380483 0.573971 -0.012404 11.00000 -1.50000 H11C 6 0.285687 0.583078 0.025546 11.00000 -1.50000 AFIX 0 C70 1 0.646459 1.131932 0.109807 11.00000 0.01180 0.02938 = 0.01989 0.01257 -0.00265 -0.00754 AFIX 137 H70A 6 0.635439 1.126297 0.081818 11.00000 -1.50000 H70B 6 0.721374 1.109447 0.110128 11.00000 -1.50000 H70C 6 0.611309 1.197808 0.115845 11.00000 -1.50000 AFIX 0 C113 1 0.242470 0.754226 -0.018396 11.00000 0.02471 0.03771 = 0.01287 0.00353 -0.00471 -0.01904 AFIX 137 H11D 6 0.177531 0.745605 -0.008020 11.00000 -1.50000 H11E 6 0.274259 0.728075 -0.045764 11.00000 -1.50000 H11F 6 0.227277 0.821309 -0.021872 11.00000 -1.50000 AFIX 0 C107 1 0.061411 0.972169 0.107813 11.00000 0.03023 0.02620 = 0.03047 0.00135 -0.01962 -0.00822 C74 1 0.318722 1.233135 0.035339 11.00000 0.02493 0.04562 = 0.01471 -0.00052 -0.00550 -0.01069 AFIX 137 H74A 6 0.394543 1.211823 0.032293 11.00000 -1.50000 H74B 6 0.292479 1.281370 0.012267 11.00000 -1.50000 H74C 6 0.301964 1.179930 0.034165 11.00000 -1.50000 AFIX 0 C30 1 -0.260504 0.569687 0.318506 11.00000 0.01812 0.02390 = 0.02060 0.01276 -0.00150 -0.00312 AFIX 137 H30A 6 -0.311951 0.542821 0.329782 11.00000 -1.50000 H30B 6 -0.284344 0.616904 0.294801 11.00000 -1.50000 H30C 6 -0.252410 0.599161 0.340867 11.00000 -1.50000 AFIX 0 C87 1 0.764163 0.462922 0.112762 11.00000 0.02823 0.03528 = 0.02408 -0.01838 0.00658 -0.01977 C34 1 -0.319021 0.408402 0.460239 11.00000 0.01820 0.04064 = 0.01257 -0.00047 0.00232 -0.00950 AFIX 137 H34A 6 -0.347998 0.374560 0.447911 11.00000 -1.50000 H34B 6 -0.331040 0.469269 0.443824 11.00000 -1.50000 H34C 6 -0.353163 0.418206 0.489664 11.00000 -1.50000 AFIX 0 C31 1 -0.199932 0.350033 0.459156 11.00000 0.01632 0.02535 = 0.01630 0.00164 -0.00169 -0.00961 C109 1 0.106450 1.039807 0.117258 11.00000 0.04144 0.01974 = 0.03394 0.00038 -0.02070 -0.00384 AFIX 137 H10A 6 0.136174 1.015936 0.143583 11.00000 -1.50000 H10B 6 0.050350 1.102532 0.120300 11.00000 -1.50000 H10C 6 0.160972 1.043221 0.093792 11.00000 -1.50000 AFIX 0 C13 1 0.500812 0.279647 0.536029 11.00000 0.04331 0.03687 = 0.01403 -0.00290 -0.00942 -0.02405 AFIX 137 H13A 6 0.567309 0.229303 0.525873 11.00000 -1.50000 H13B 6 0.508076 0.303272 0.560588 11.00000 -1.50000 H13C 6 0.481260 0.330774 0.513373 11.00000 -1.50000 AFIX 0 C93 1 1.055074 0.613805 0.058471 11.00000 0.03177 0.03840 = 0.04180 0.00359 0.00883 -0.01673 AFIX 137 H93A 6 1.049820 0.558189 0.051829 11.00000 -1.50000 H93B 6 1.086640 0.598566 0.084214 11.00000 -1.50000 H93C 6 1.098599 0.633957 0.034805 11.00000 -1.50000 AFIX 0 C78 1 -0.057308 1.094812 0.251900 11.00000 0.01529 0.03108 = 0.05525 -0.00746 0.01263 -0.01013 AFIX 43 H78 6 -0.128442 1.104199 0.259490 11.00000 -1.20000 AFIX 0 C29 1 -0.073907 0.535703 0.289803 11.00000 0.02304 0.01928 = 0.03194 0.01281 0.00056 -0.00560 AFIX 137 H29A 6 -0.098013 0.588442 0.268202 11.00000 -1.50000 H29B 6 -0.006116 0.488782 0.278282 11.00000 -1.50000 H29C 6 -0.066899 0.558314 0.314725 11.00000 -1.50000 AFIX 0 C8 1 0.134798 0.120743 0.483357 11.00000 0.02196 0.04562 = 0.02880 -0.00286 0.00028 -0.01956 AFIX 137 H8A 6 0.155378 0.125795 0.452496 11.00000 -1.50000 H8B 6 0.103141 0.183410 0.493346 11.00000 -1.50000 H8C 6 0.084174 0.092204 0.490816 11.00000 -1.50000 AFIX 0 C32 1 -0.154837 0.404171 0.479598 11.00000 0.03259 0.05585 = 0.01749 -0.00759 -0.00018 -0.02167 AFIX 137 H32A 6 -0.160013 0.462188 0.461710 11.00000 -1.50000 H32B 6 -0.081510 0.364696 0.481996 11.00000 -1.50000 H32C 6 -0.194810 0.419458 0.507861 11.00000 -1.50000 AFIX 0 C28 1 -0.164463 0.451929 0.263366 11.00000 0.05516 0.03104 = 0.03072 0.01208 -0.01958 -0.01233 AFIX 137 H28A 6 -0.223240 0.433271 0.270678 11.00000 -1.50000 H28B 6 -0.100031 0.397423 0.255301 11.00000 -1.50000 H28C 6 -0.176599 0.500899 0.239567 11.00000 -1.50000 AFIX 0 C10 1 0.196759 0.050419 0.554042 11.00000 0.03450 0.04509 = 0.00954 -0.00272 0.00454 -0.02677 AFIX 137 H10D 6 0.146109 0.021923 0.560772 11.00000 -1.50000 H10E 6 0.164435 0.113034 0.564113 11.00000 -1.50000 H10F 6 0.257520 0.011139 0.568002 11.00000 -1.50000 AFIX 0 C111 1 0.419912 0.720924 -0.001384 11.00000 0.02426 0.06202 = 0.02327 -0.00033 0.00041 -0.02359 AFIX 137 H11G 6 0.401416 0.788596 -0.004483 11.00000 -1.50000 H11H 6 0.453572 0.695685 -0.028840 11.00000 -1.50000 H11I 6 0.468033 0.690074 0.019253 11.00000 -1.50000 AFIX 0 C90 1 0.840658 0.416610 0.071979 11.00000 0.02823 0.04904 = 0.04579 -0.03323 0.01221 -0.02327 AFIX 137 H90A 6 0.912919 0.399234 0.075414 11.00000 -1.50000 H90B 6 0.824331 0.461592 0.046899 11.00000 -1.50000 H90C 6 0.831967 0.360405 0.068436 11.00000 -1.50000 AFIX 0 C51 1 0.031288 0.722591 0.360166 11.00000 0.02622 0.03265 = 0.03927 -0.02240 -0.00623 -0.00226 C94 1 0.955937 0.779198 0.078132 11.00000 0.04039 0.05545 = 0.02639 -0.00949 0.01664 -0.03060 AFIX 137 H94A 6 0.997047 0.801920 0.054390 11.00000 -1.50000 H94B 6 0.991415 0.759644 0.102985 11.00000 -1.50000 H94C 6 0.886708 0.829569 0.084845 11.00000 -1.50000 AFIX 0 C110 1 0.012691 1.014825 0.066470 11.00000 0.04055 0.02797 = 0.03857 -0.00659 -0.02643 0.00510 AFIX 137 H11J 6 0.067058 1.018366 0.042957 11.00000 -1.50000 H11K 6 -0.041793 1.077942 0.070487 11.00000 -1.50000 H11L 6 -0.017839 0.974999 0.059960 11.00000 -1.50000 AFIX 0 C108 1 -0.030059 0.971074 0.144532 11.00000 0.01735 0.03482 = 0.05683 -0.01702 -0.01121 -0.00069 AFIX 137 H10G 6 -0.059619 0.930091 0.138422 11.00000 -1.50000 H10H 6 -0.084417 1.034872 0.146560 11.00000 -1.50000 H10I 6 -0.003034 0.947578 0.171452 11.00000 -1.50000 AFIX 0 C33 1 -0.185904 0.255596 0.486675 11.00000 0.03675 0.02733 = 0.01382 0.00875 0.01028 -0.00394 AFIX 137 H33A 6 -0.232237 0.268280 0.513964 11.00000 -1.50000 H33B 6 -0.113327 0.222298 0.491524 11.00000 -1.50000 H33C 6 -0.203325 0.216809 0.471846 11.00000 -1.50000 AFIX 0 C89 1 0.785594 0.387313 0.151415 11.00000 0.02816 0.01989 = 0.04271 -0.01349 0.00117 -0.00607 AFIX 137 H89A 6 0.859891 0.360709 0.153719 11.00000 -1.50000 H89B 6 0.766244 0.337387 0.147451 11.00000 -1.50000 H89C 6 0.744131 0.416267 0.177398 11.00000 -1.50000 AFIX 0 C54 1 0.049694 0.807007 0.368994 11.00000 0.03176 0.02779 = 0.07968 -0.01778 0.02151 -0.00957 AFIX 137 H54A 6 -0.016272 0.862903 0.370620 11.00000 -1.50000 H54B 6 0.100736 0.818708 0.346003 11.00000 -1.50000 H54C 6 0.076227 0.792653 0.395929 11.00000 -1.50000 AFIX 0 C12 1 0.307474 0.323225 0.560642 11.00000 0.03479 0.03430 = 0.03191 -0.00921 -0.00632 -0.01528 AFIX 137 H12A 6 0.289734 0.367444 0.535432 11.00000 -1.50000 H12B 6 0.311472 0.355505 0.582913 11.00000 -1.50000 H12C 6 0.253639 0.298746 0.570824 11.00000 -1.50000 AFIX 0 C92 1 0.901194 0.720891 0.024110 11.00000 0.04739 0.07389 = 0.02145 0.00776 -0.00937 -0.02891 AFIX 137 H92A 6 0.950863 0.735572 0.001428 11.00000 -1.50000 H92B 6 0.834514 0.775924 0.026976 11.00000 -1.50000 H92C 6 0.890496 0.668312 0.017154 11.00000 -1.50000 AFIX 0 C53 1 -0.021660 0.687266 0.399365 11.00000 0.08195 0.03661 = 0.18941 -0.00626 0.11344 -0.00368 AFIX 137 H53A 6 -0.096696 0.726796 0.402954 11.00000 -1.50000 H53B 6 0.006783 0.689187 0.423882 11.00000 -1.50000 H53C 6 -0.009998 0.622513 0.397120 11.00000 -1.50000 AFIX 0 C52 1 -0.035680 0.765627 0.323525 11.00000 0.08631 0.11798 = 0.18976 -0.12225 -0.09558 0.06680 AFIX 137 H52A 6 -0.070429 0.725531 0.321428 11.00000 -1.50000 H52B 6 0.009746 0.769808 0.296673 11.00000 -1.50000 H52C 6 -0.088281 0.828486 0.329537 11.00000 -1.50000 AFIX 0 HKLF 4 REM exp_5755_a.res in P-1 REM wR2 = 0.1192, GooF = S = 1.045, Restrained GooF = 1.045 for all data REM R1 = 0.0473 for 17281 Fo > 4sig(Fo) and 0.0594 for all 21485 data REM 1333 parameters refined using 0 restraints END WGHT 0.0537 2.2700 REM Highest difference peak 1.671, deepest hole -1.544, 1-sigma level 0.147 Q1 1 0.5008 0.7311 0.2324 11.00000 0.05 1.67 Q2 1 0.3434 0.7047 0.2170 11.00000 0.05 1.49 Q3 1 0.2189 0.8158 0.2204 11.00000 0.05 1.46 Q4 1 0.3526 0.6910 0.2533 11.00000 0.05 1.46 Q5 1 0.4418 0.8501 0.2785 11.00000 0.05 1.43 ; _shelx_res_checksum 4599 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 Pd4 Pd 0.37386(3) 0.92509(3) 0.23886(2) 0.01186(10) Uani 1 1 d . . . . . Pd6 Pd 0.28099(4) 0.76241(3) 0.21717(2) 0.01244(10) Uani 1 1 d . . . . . Pd1 Pd 0.41410(4) 0.11565(3) 0.35924(2) 0.01229(10) Uani 1 1 d . . . . . Pd3 Pd 0.36913(4) 0.31631(3) 0.28391(2) 0.01276(10) Uani 1 1 d . . . . . Pd2 Pd 0.18998(4) 0.20742(3) 0.29757(2) 0.01267(10) Uani 1 1 d . . . . . Pd5 Pd 0.56455(4) 0.67913(3) 0.22739(2) 0.01200(10) Uani 1 1 d . . . . . Se5 Se 0.50304(5) 0.79501(4) 0.27693(2) 0.01307(13) Uani 1 1 d . . . . . Se2 Se 0.33414(5) 0.06278(4) 0.31494(2) 0.01239(13) Uani 1 1 d . . . . . Se1 Se 0.51267(5) 0.16356(4) 0.29770(2) 0.01325(13) Uani 1 1 d . . . . . Se6 Se 0.41435(5) 0.63744(4) 0.25299(2) 0.01365(13) Uani 1 1 d . . . . . Se4 Se 0.23687(5) 0.87340(4) 0.26987(2) 0.01441(13) Uani 1 1 d . . . . . Se3 Se 0.29795(5) 0.26077(4) 0.23851(2) 0.01311(13) Uani 1 1 d . . . . . O4 O 0.4739(3) 0.9838(3) 0.20316(11) 0.0171(9) Uani 1 1 d . . . . . O1 O 0.3375(3) 0.0860(3) 0.41841(11) 0.0180(9) Uani 1 1 d . . . . . O3 O 0.3994(3) 0.3881(3) 0.32409(11) 0.0173(9) Uani 1 1 d . . . . . O6 O 0.1760(3) 0.8520(3) 0.17723(12) 0.0181(9) Uani 1 1 d . . . . . O5 O 0.6417(3) 0.5844(3) 0.18145(11) 0.0179(9) Uani 1 1 d . . . . . O2 O 0.0483(3) 0.3230(3) 0.29325(12) 0.0205(9) Uani 1 1 d . . . . . N4 N 0.2658(4) 1.0389(3) 0.20964(13) 0.0105(10) Uani 1 1 d . . . . . N2 N 0.0995(4) 0.1690(3) 0.34790(13) 0.0148(10) Uani 1 1 d . . . . . N3 N 0.2562(4) 0.4462(3) 0.27262(13) 0.0118(10) Uani 1 1 d . . . . . N6 N 0.3158(4) 0.6728(3) 0.17280(14) 0.0143(10) Uani 1 1 d . . . . . N5 N 0.6891(4) 0.7149(3) 0.20526(13) 0.0123(10) Uani 1 1 d . . . . . N1 N 0.4862(4) 0.1543(3) 0.39619(13) 0.0151(10) Uani 1 1 d . . . . . C40 C 0.2427(5) 0.0155(4) 0.35768(17) 0.0151(12) Uani 1 1 d . . . . . C61 C 0.3126(4) 1.0863(4) 0.17696(16) 0.0120(12) Uani 1 1 d . . . . . C95 C 0.7078(4) 0.7755(4) 0.22711(15) 0.0099(11) Uani 1 1 d . . . . . C62 C 0.4249(5) 1.0546(4) 0.17578(16) 0.0138(12) Uani 1 1 d . . . . . C75 C 0.1570(5) 1.0631(4) 0.22347(17) 0.0169(13) Uani 1 1 d . . . . . C35 C 0.1364(5) 0.0742(4) 0.36813(17) 0.0175(13) Uani 1 1 d . . . . . C42 C 0.3226(4) 0.4732(4) 0.32841(17) 0.0135(12) Uani 1 1 d . . . . . C80 C 0.1288(5) 0.9907(4) 0.24832(17) 0.0174(13) Uani 1 1 d . . . . . C100 C 0.6278(4) 0.8223(4) 0.26019(16) 0.0127(12) Uani 1 1 d . . . . . C39 C 0.2858(5) -0.0790(4) 0.37536(16) 0.0173(13) Uani 1 1 d . . . . . H39 H 0.357805 -0.117180 0.367958 0.021 Uiso 1 1 calc R U . . . C21 C 0.0089(5) 0.2448(4) 0.36110(18) 0.0167(13) Uani 1 1 d . . . . . C99 C 0.6378(5) 0.8856(4) 0.28274(17) 0.0172(13) Uani 1 1 d . . . . . H99 H 0.582454 0.918021 0.303796 0.021 Uiso 1 1 calc R U . . . C115 C 0.3797(5) 0.5748(4) 0.18006(17) 0.0153(13) Uani 1 1 d . . . . . C56 C 0.1988(5) 0.3887(4) 0.22164(16) 0.0149(13) Uani 1 1 d . . . . . C15 C 0.5712(5) 0.1805(4) 0.37694(16) 0.0142(12) Uani 1 1 d . . . . . C43 C 0.3182(4) 0.5339(4) 0.35804(16) 0.0130(12) Uani 1 1 d . . . . . C2 C 0.3625(5) 0.1141(4) 0.44872(17) 0.0158(13) Uani 1 1 d . . . . . C101 C 0.2784(5) 0.7195(4) 0.13577(17) 0.0143(12) Uani 1 1 d . . . . . C55 C 0.1975(4) 0.4676(4) 0.23888(16) 0.0126(12) Uani 1 1 d . . . . . C41 C 0.2399(5) 0.5053(4) 0.30209(17) 0.0162(13) Uani 1 1 d . . . . . C1 C 0.4394(5) 0.1562(4) 0.43879(16) 0.0141(12) Uani 1 1 d . . . . . C116 C 0.4370(5) 0.5455(4) 0.21391(16) 0.0131(12) Uani 1 1 d . . . . . C102 C 0.1992(5) 0.8168(4) 0.14024(18) 0.0164(13) Uani 1 1 d . . . . . C81 C 0.7452(5) 0.6765(4) 0.16729(17) 0.0163(13) Uani 1 1 d . . . . . C76 C 0.0765(5) 1.1533(4) 0.21728(18) 0.0224(14) Uani 1 1 d . . . . . H76 H 0.093947 1.204040 0.203874 0.027 Uiso 1 1 calc R U . . . C22 C -0.0180(5) 0.3265(4) 0.32920(17) 0.0159(13) Uani 1 1 d . . . . . C63 C 0.4831(5) 1.1016(4) 0.14483(17) 0.0134(12) Uani 1 1 d . . . . . C82 C 0.7198(5) 0.6020(4) 0.15736(16) 0.0147(12) Uani 1 1 d . . . . . C106 C 0.3146(5) 0.6852(4) 0.09426(17) 0.0184(13) Uani 1 1 d . . . . . H106 H 0.369048 0.624549 0.090983 0.022 Uiso 1 1 calc R U . . . C64 C 0.4251(5) 1.1726(4) 0.11661(17) 0.0159(13) Uani 1 1 d . . . . . H64 H 0.460575 1.204966 0.096882 0.019 Uiso 1 1 calc R U . . . C67 C 0.6005(5) 1.0716(4) 0.14437(17) 0.0150(12) Uani 1 1 d . . . . . C86 C 0.8175(4) 0.7072(4) 0.13707(17) 0.0138(12) Uani 1 1 d . . . . . H86 H 0.828445 0.759313 0.142019 0.017 Uiso 1 1 calc R U . . . C3 C 0.3128(5) 0.1057(4) 0.49281(17) 0.0158(13) Uani 1 1 d . . . . . C38 C 0.2204(5) -0.1155(4) 0.40404(18) 0.0209(14) Uani 1 1 d . . . . . H38 H 0.248127 -0.178354 0.416452 0.025 Uiso 1 1 calc R U . . . C117 C 0.5055(5) 0.4502(4) 0.22216(18) 0.0205(14) Uani 1 1 d . . . . . H117 H 0.546830 0.432818 0.243941 0.025 Uiso 1 1 calc R U . . . C57 C 0.1363(5) 0.4037(4) 0.19146(16) 0.0178(13) Uani 1 1 d . . . . . H57 H 0.133807 0.351563 0.181845 0.021 Uiso 1 1 calc R U . . . C46 C 0.1450(5) 0.5896(4) 0.31204(18) 0.0198(13) Uani 1 1 d . . . . . H46 H 0.089147 0.608803 0.296517 0.024 Uiso 1 1 calc R U . . . C47 C 0.4097(5) 0.5053(4) 0.38334(17) 0.0174(13) Uani 1 1 d . . . . . C105 C 0.2711(5) 0.7393(4) 0.05904(17) 0.0174(13) Uani 1 1 d . . . . . C84 C 0.8537(5) 0.5794(4) 0.09503(18) 0.0211(14) Uani 1 1 d . . . . . H84 H 0.894462 0.545151 0.071484 0.025 Uiso 1 1 calc R U . . . C83 C 0.7828(5) 0.5490(4) 0.12106(17) 0.0167(13) Uani 1 1 d . . . . . C66 C 0.2605(5) 1.1578(4) 0.14490(16) 0.0127(12) Uani 1 1 d . . . . . H66 H 0.188721 1.175039 0.144476 0.015 Uiso 1 1 calc R U . . . C65 C 0.3153(5) 1.2011(4) 0.11488(16) 0.0148(12) Uani 1 1 d . . . . . C6 C 0.4558(5) 0.1979(4) 0.47103(16) 0.0160(13) Uani 1 1 d . . . . . H6 H 0.501237 0.229319 0.463830 0.019 Uiso 1 1 calc R U . . . C20 C 0.5908(4) 0.1940(4) 0.33123(17) 0.0155(13) Uani 1 1 d . . . . . C85 C 0.8709(5) 0.6610(4) 0.10094(16) 0.0156(13) Uani 1 1 d . . . . . C60 C 0.1420(5) 0.5604(4) 0.22012(17) 0.0180(13) Uani 1 1 d . . . . . H60 H 0.144332 0.612918 0.229413 0.022 Uiso 1 1 calc R U . . . C79 C 0.0229(5) 1.0067(4) 0.2614(2) 0.0270(15) Uani 1 1 d . . . . . H79 H 0.005244 0.957493 0.276877 0.032 Uiso 1 1 calc R U . . . C120 C 0.3826(5) 0.5035(4) 0.15678(17) 0.0160(13) Uani 1 1 d . . . . . H120 H 0.340862 0.520524 0.135144 0.019 Uiso 1 1 calc R U . . . C44 C 0.2267(5) 0.6147(4) 0.36475(17) 0.0196(14) Uani 1 1 d . . . . . H44 H 0.222972 0.654960 0.384086 0.023 Uiso 1 1 calc R U . . . C48 C 0.5168(5) 0.4758(5) 0.35325(19) 0.0264(15) Uani 1 1 d . . . . . H48A H 0.527437 0.423133 0.338194 0.040 Uiso 1 1 calc R U . . . H48B H 0.572965 0.456760 0.369993 0.040 Uiso 1 1 calc R U . . . H48C H 0.517283 0.528919 0.332670 0.040 Uiso 1 1 calc R U . . . C36 C 0.0686(5) 0.0366(4) 0.39602(18) 0.0206(14) Uani 1 1 d . . . . . H36 H -0.004089 0.073694 0.402259 0.025 Uiso 1 1 calc R U . . . C104 C 0.1870(5) 0.8302(4) 0.06515(19) 0.0204(14) Uani 1 1 d . . . . . H104 H 0.154717 0.864599 0.041297 0.024 Uiso 1 1 calc R U . . . C103 C 0.1490(5) 0.8716(4) 0.10340(18) 0.0186(13) Uani 1 1 d . . . . . C4 C 0.3368(5) 0.1438(4) 0.52306(17) 0.0194(14) Uani 1 1 d . . . . . H4 H 0.306290 0.136789 0.551774 0.023 Uiso 1 1 calc R U . . . C16 C 0.6444(5) 0.1857(4) 0.39929(18) 0.0200(14) Uani 1 1 d . . . . . H16 H 0.638750 0.170386 0.429106 0.024 Uiso 1 1 calc R U . . . C69 C 0.6625(5) 0.9660(4) 0.13550(18) 0.0220(14) Uani 1 1 d . . . . . H69A H 0.640562 0.926500 0.158740 0.033 Uiso 1 1 calc R U . . . H69B H 0.737402 0.948744 0.133419 0.033 Uiso 1 1 calc R U . . . H69C H 0.648286 0.956732 0.108808 0.033 Uiso 1 1 calc R U . . . C26 C -0.0508(5) 0.2527(4) 0.40365(17) 0.0163(13) Uani 1 1 d . . . . . H26 H -0.029350 0.202500 0.425146 0.020 Uiso 1 1 calc R U . . . C119 C 0.4486(5) 0.4073(4) 0.16655(18) 0.0220(14) Uani 1 1 d . . . . . H119 H 0.449575 0.360388 0.151625 0.026 Uiso 1 1 calc R U . . . C68 C 0.6186(5) 1.0851(4) 0.18833(18) 0.0225(14) Uani 1 1 d . . . . . H68A H 0.579374 1.150924 0.194082 0.034 Uiso 1 1 calc R U . . . H68B H 0.693135 1.067393 0.187665 0.034 Uiso 1 1 calc R U . . . H68C H 0.594643 1.045293 0.210705 0.034 Uiso 1 1 calc R U . . . C19 C 0.6709(5) 0.2228(4) 0.31016(18) 0.0183(13) Uani 1 1 d . . . . . H19 H 0.679738 0.235513 0.280199 0.022 Uiso 1 1 calc R U . . . C23 C -0.1168(5) 0.4075(4) 0.33803(17) 0.0161(13) Uani 1 1 d . . . . . C96 C 0.8033(5) 0.7874(4) 0.22041(17) 0.0184(13) Uani 1 1 d . . . . . H96 H 0.860246 0.752361 0.200524 0.022 Uiso 1 1 calc R U . . . C58 C 0.0759(5) 0.4964(4) 0.17484(18) 0.0226(14) Uani 1 1 d . . . . . H58 H 0.030885 0.506680 0.155238 0.027 Uiso 1 1 calc R U . . . C98 C 0.7314(5) 0.9009(4) 0.27382(18) 0.0207(14) Uani 1 1 d . . . . . H98 H 0.738227 0.944419 0.288402 0.025 Uiso 1 1 calc R U . . . C91 C 0.9443(5) 0.6943(4) 0.06572(17) 0.0203(14) Uani 1 1 d . . . . . C5 C 0.4048(5) 0.1927(4) 0.51344(17) 0.0180(13) Uani 1 1 d . . . . . C97 C 0.8145(5) 0.8501(4) 0.24274(18) 0.0201(13) Uani 1 1 d . . . . . H97 H 0.877726 0.858555 0.237084 0.024 Uiso 1 1 calc R U . . . C37 C 0.1132(5) -0.0580(4) 0.41421(18) 0.0226(15) Uani 1 1 d . . . . . H37 H 0.069658 -0.082906 0.433682 0.027 Uiso 1 1 calc R U . . . C59 C 0.0845(5) 0.5734(4) 0.18819(16) 0.0167(13) Uani 1 1 d . . . . . H59 H 0.050351 0.634711 0.175108 0.020 Uiso 1 1 calc R U . . . C112 C 0.3197(5) 0.7026(4) 0.01432(17) 0.0195(13) Uani 1 1 d . . . . . C14 C 0.4410(6) 0.1697(5) 0.58946(18) 0.0284(16) Uani 1 1 d . . . . . H14A H 0.386563 0.145739 0.599096 0.043 Uiso 1 1 calc R U . . . H14B H 0.444436 0.201469 0.612047 0.043 Uiso 1 1 calc R U . . . H14C H 0.508424 0.117355 0.582457 0.043 Uiso 1 1 calc R U . . . C7 C 0.2325(5) 0.0587(4) 0.50459(17) 0.0171(13) Uani 1 1 d . . . . . C18 C 0.7369(5) 0.2326(4) 0.33282(18) 0.0223(14) Uani 1 1 d . . . . . H18 H 0.790124 0.252226 0.318274 0.027 Uiso 1 1 calc R U . . . C45 C 0.1364(5) 0.6412(4) 0.34394(19) 0.0226(14) Uani 1 1 d . . . . . C73 C 0.2862(5) 1.3664(4) 0.07899(19) 0.0219(14) Uani 1 1 d . . . . . H73A H 0.255234 1.392332 0.106433 0.033 Uiso 1 1 calc R U . . . H73B H 0.254306 1.413200 0.056400 0.033 Uiso 1 1 calc R U . . . H73C H 0.361465 1.349711 0.074061 0.033 Uiso 1 1 calc R U . . . C24 C -0.1720(5) 0.4087(4) 0.37878(17) 0.0181(13) Uani 1 1 d . . . . . H24 H -0.235474 0.461741 0.385001 0.022 Uiso 1 1 calc R U . . . C77 C -0.0295(5) 1.1692(5) 0.2307(2) 0.0289(16) Uani 1 1 d . . . . . H77 H -0.082476 1.229852 0.225598 0.035 Uiso 1 1 calc R U . . . C17 C 0.7252(5) 0.2134(4) 0.37731(18) 0.0219(14) Uani 1 1 d . . . . . H17 H 0.771322 0.219117 0.392584 0.026 Uiso 1 1 calc R U . . . C11 C 0.4145(5) 0.2408(4) 0.54916(18) 0.0230(14) Uani 1 1 d . . . . . C25 C -0.1394(5) 0.3341(4) 0.41269(17) 0.0179(13) Uani 1 1 d . . . . . C49 C 0.4118(5) 0.4201(4) 0.41652(18) 0.0260(15) Uani 1 1 d . . . . . H49A H 0.345898 0.438331 0.436328 0.039 Uiso 1 1 calc R U . . . H49B H 0.469823 0.401172 0.432230 0.039 Uiso 1 1 calc R U . . . H49C H 0.420967 0.367508 0.401773 0.039 Uiso 1 1 calc R U . . . C9 C 0.2832(5) -0.0407(4) 0.48999(17) 0.0233(15) Uani 1 1 d . . . . . H9A H 0.235460 -0.071893 0.500225 0.035 Uiso 1 1 calc R U . . . H9B H 0.348393 -0.076822 0.501509 0.035 Uiso 1 1 calc R U . . . H9C H 0.298124 -0.036778 0.458945 0.035 Uiso 1 1 calc R U . . . C88 C 0.6505(5) 0.4954(5) 0.1035(2) 0.0318(17) Uani 1 1 d . . . . . H88A H 0.641522 0.441417 0.097088 0.048 Uiso 1 1 calc R U . . . H88B H 0.638708 0.543090 0.079215 0.048 Uiso 1 1 calc R U . . . H88C H 0.600163 0.521889 0.128466 0.048 Uiso 1 1 calc R U . . . C72 C 0.1466(5) 1.3052(4) 0.08350(19) 0.0235(14) Uani 1 1 d . . . . . H72A H 0.132815 1.250550 0.081898 0.035 Uiso 1 1 calc R U . . . H72B H 0.119403 1.353258 0.060495 0.035 Uiso 1 1 calc R U . . . H72C H 0.112188 1.330708 0.110855 0.035 Uiso 1 1 calc R U . . . C71 C 0.2661(5) 1.2753(4) 0.07913(18) 0.0194(13) Uani 1 1 d . . . . . C50 C 0.3973(5) 0.5876(4) 0.4075(2) 0.0275(15) Uani 1 1 d . . . . . H50A H 0.397399 0.641025 0.387108 0.041 Uiso 1 1 calc R U . . . H50B H 0.455370 0.566738 0.423395 0.041 Uiso 1 1 calc R U . . . H50C H 0.331244 0.606484 0.427260 0.041 Uiso 1 1 calc R U . . . C27 C -0.1541(5) 0.4908(4) 0.30277(18) 0.0209(14) Uani 1 1 d . . . . . C118 C 0.5122(5) 0.3813(4) 0.19815(18) 0.0233(15) Uani 1 1 d . . . . . H118 H 0.559228 0.317883 0.203193 0.028 Uiso 1 1 calc R U . . . C114 C 0.3488(6) 0.5950(4) 0.0159(2) 0.0327(17) Uani 1 1 d . . . . . H11A H 0.398583 0.560531 0.035715 0.049 Uiso 1 1 calc R U . . . H11B H 0.380483 0.573971 -0.012404 0.049 Uiso 1 1 calc R U . . . H11C H 0.285687 0.583078 0.025546 0.049 Uiso 1 1 calc R U . . . C70 C 0.6465(5) 1.1319(4) 0.10981(18) 0.0226(14) Uani 1 1 d . . . . . H70A H 0.635439 1.126297 0.081818 0.034 Uiso 1 1 calc R U . . . H70B H 0.721374 1.109447 0.110128 0.034 Uiso 1 1 calc R U . . . H70C H 0.611309 1.197808 0.115845 0.034 Uiso 1 1 calc R U . . . C113 C 0.2425(5) 0.7542(4) -0.01840(17) 0.0233(14) Uani 1 1 d . . . . . H11D H 0.177531 0.745605 -0.008020 0.035 Uiso 1 1 calc R U . . . H11E H 0.274259 0.728075 -0.045764 0.035 Uiso 1 1 calc R U . . . H11F H 0.227277 0.821309 -0.021872 0.035 Uiso 1 1 calc R U . . . C107 C 0.0614(6) 0.9722(5) 0.1078(2) 0.0282(15) Uani 1 1 d . . . . . C74 C 0.3187(5) 1.2331(5) 0.03534(18) 0.0296(16) Uani 1 1 d . . . . . H74A H 0.394543 1.211823 0.032293 0.044 Uiso 1 1 calc R U . . . H74B H 0.292479 1.281370 0.012267 0.044 Uiso 1 1 calc R U . . . H74C H 0.301964 1.179930 0.034165 0.044 Uiso 1 1 calc R U . . . C30 C -0.2605(5) 0.5697(4) 0.31851(19) 0.0251(15) Uani 1 1 d . . . . . H30A H -0.311951 0.542821 0.329782 0.038 Uiso 1 1 calc R U . . . H30B H -0.284344 0.616904 0.294801 0.038 Uiso 1 1 calc R U . . . H30C H -0.252410 0.599161 0.340867 0.038 Uiso 1 1 calc R U . . . C87 C 0.7642(5) 0.4629(5) 0.11276(19) 0.0264(15) Uani 1 1 d . . . . . C34 C -0.3190(5) 0.4084(5) 0.46024(18) 0.0258(15) Uani 1 1 d . . . . . H34A H -0.347998 0.374560 0.447911 0.039 Uiso 1 1 calc R U . . . H34B H -0.331040 0.469269 0.443824 0.039 Uiso 1 1 calc R U . . . H34C H -0.353163 0.418206 0.489664 0.039 Uiso 1 1 calc R U . . . C31 C -0.1999(5) 0.3500(4) 0.45916(18) 0.0195(13) Uani 1 1 d . . . . . C109 C 0.1065(6) 1.0398(4) 0.1173(2) 0.0327(17) Uani 1 1 d . . . . . H10A H 0.136174 1.015936 0.143583 0.049 Uiso 1 1 calc R U . . . H10B H 0.050350 1.102532 0.120300 0.049 Uiso 1 1 calc R U . . . H10C H 0.160972 1.043221 0.093792 0.049 Uiso 1 1 calc R U . . . C13 C 0.5008(6) 0.2796(5) 0.53603(18) 0.0278(16) Uani 1 1 d . . . . . H13A H 0.567309 0.229303 0.525873 0.042 Uiso 1 1 calc R U . . . H13B H 0.508076 0.303272 0.560588 0.042 Uiso 1 1 calc R U . . . H13C H 0.481260 0.330774 0.513373 0.042 Uiso 1 1 calc R U . . . C93 C 1.0551(6) 0.6138(5) 0.0585(2) 0.0399(19) Uani 1 1 d . . . . . H93A H 1.049820 0.558189 0.051829 0.060 Uiso 1 1 calc R U . . . H93B H 1.086640 0.598566 0.084214 0.060 Uiso 1 1 calc R U . . . H93C H 1.098599 0.633957 0.034805 0.060 Uiso 1 1 calc R U . . . C78 C -0.0573(6) 1.0948(5) 0.2519(2) 0.0362(18) Uani 1 1 d . . . . . H78 H -0.128442 1.104199 0.259490 0.043 Uiso 1 1 calc R U . . . C29 C -0.0739(5) 0.5357(4) 0.2898(2) 0.0287(16) Uani 1 1 d . . . . . H29A H -0.098013 0.588442 0.268202 0.043 Uiso 1 1 calc R U . . . H29B H -0.006116 0.488782 0.278282 0.043 Uiso 1 1 calc R U . . . H29C H -0.066899 0.558314 0.314725 0.043 Uiso 1 1 calc R U . . . C8 C 0.1348(5) 0.1207(5) 0.4834(2) 0.0309(16) Uani 1 1 d . . . . . H8A H 0.155378 0.125795 0.452496 0.046 Uiso 1 1 calc R U . . . H8B H 0.103141 0.183410 0.493346 0.046 Uiso 1 1 calc R U . . . H8C H 0.084174 0.092204 0.490816 0.046 Uiso 1 1 calc R U . . . C32 C -0.1548(6) 0.4042(5) 0.47960(19) 0.0341(17) Uani 1 1 d . . . . . H32A H -0.160013 0.462188 0.461710 0.051 Uiso 1 1 calc R U . . . H32B H -0.081510 0.364696 0.481996 0.051 Uiso 1 1 calc R U . . . H32C H -0.194810 0.419458 0.507861 0.051 Uiso 1 1 calc R U . . . C28 C -0.1645(7) 0.4519(5) 0.2634(2) 0.0407(19) Uani 1 1 d . . . . . H28A H -0.223240 0.433271 0.270678 0.061 Uiso 1 1 calc R U . . . H28B H -0.100031 0.397423 0.255301 0.061 Uiso 1 1 calc R U . . . H28C H -0.176599 0.500899 0.239567 0.061 Uiso 1 1 calc R U . . . C10 C 0.1968(5) 0.0504(5) 0.55404(17) 0.0273(16) Uani 1 1 d . . . . . H10D H 0.146109 0.021923 0.560772 0.041 Uiso 1 1 calc R U . . . H10E H 0.164435 0.113034 0.564113 0.041 Uiso 1 1 calc R U . . . H10F H 0.257520 0.011139 0.568002 0.041 Uiso 1 1 calc R U . . . C111 C 0.4199(5) 0.7209(5) -0.0014(2) 0.0356(18) Uani 1 1 d . . . . . H11G H 0.401416 0.788596 -0.004483 0.053 Uiso 1 1 calc R U . . . H11H H 0.453572 0.695685 -0.028840 0.053 Uiso 1 1 calc R U . . . H11I H 0.468033 0.690074 0.019253 0.053 Uiso 1 1 calc R U . . . C90 C 0.8407(6) 0.4166(5) 0.0720(2) 0.0375(19) Uani 1 1 d . . . . . H90A H 0.912919 0.399234 0.075414 0.056 Uiso 1 1 calc R U . . . H90B H 0.824331 0.461592 0.046899 0.056 Uiso 1 1 calc R U . . . H90C H 0.831967 0.360405 0.068436 0.056 Uiso 1 1 calc R U . . . C51 C 0.0313(6) 0.7226(5) 0.3602(2) 0.0335(17) Uani 1 1 d . . . . . C94 C 0.9559(6) 0.7792(5) 0.0781(2) 0.0397(19) Uani 1 1 d . . . . . H94A H 0.997047 0.801920 0.054390 0.060 Uiso 1 1 calc R U . . . H94B H 0.991415 0.759644 0.102985 0.060 Uiso 1 1 calc R U . . . H94C H 0.886708 0.829569 0.084845 0.060 Uiso 1 1 calc R U . . . C110 C 0.0127(6) 1.0148(5) 0.0665(2) 0.0387(18) Uani 1 1 d . . . . . H11J H 0.067058 1.018366 0.042957 0.058 Uiso 1 1 calc R U . . . H11K H -0.041793 1.077942 0.070487 0.058 Uiso 1 1 calc R U . . . H11L H -0.017839 0.974999 0.059960 0.058 Uiso 1 1 calc R U . . . C108 C -0.0301(5) 0.9711(5) 0.1445(2) 0.0373(18) Uani 1 1 d . . . . . H10G H -0.059619 0.930091 0.138422 0.056 Uiso 1 1 calc R U . . . H10H H -0.084417 1.034872 0.146560 0.056 Uiso 1 1 calc R U . . . H10I H -0.003034 0.947578 0.171452 0.056 Uiso 1 1 calc R U . . . C33 C -0.1859(6) 0.2556(4) 0.48668(19) 0.0330(18) Uani 1 1 d . . . . . H33A H -0.232237 0.268280 0.513964 0.050 Uiso 1 1 calc R U . . . H33B H -0.113327 0.222298 0.491524 0.050 Uiso 1 1 calc R U . . . H33C H -0.203325 0.216809 0.471846 0.050 Uiso 1 1 calc R U . . . C89 C 0.7856(6) 0.3873(4) 0.1514(2) 0.0313(16) Uani 1 1 d . . . . . H89A H 0.859891 0.360709 0.153719 0.047 Uiso 1 1 calc R U . . . H89B H 0.766244 0.337387 0.147451 0.047 Uiso 1 1 calc R U . . . H89C H 0.744131 0.416267 0.177398 0.047 Uiso 1 1 calc R U . . . C54 C 0.0497(6) 0.8070(5) 0.3690(3) 0.051(2) Uani 1 1 d . . . . . H54A H -0.016272 0.862903 0.370620 0.076 Uiso 1 1 calc R U . . . H54B H 0.100736 0.818708 0.346003 0.076 Uiso 1 1 calc R U . . . H54C H 0.076227 0.792653 0.395929 0.076 Uiso 1 1 calc R U . . . C12 C 0.3075(6) 0.3232(5) 0.5606(2) 0.0322(16) Uani 1 1 d . . . . . H12A H 0.289734 0.367444 0.535432 0.048 Uiso 1 1 calc R U . . . H12B H 0.311472 0.355505 0.582913 0.048 Uiso 1 1 calc R U . . . H12C H 0.253639 0.298746 0.570824 0.048 Uiso 1 1 calc R U . . . C92 C 0.9012(7) 0.7209(6) 0.0241(2) 0.047(2) Uani 1 1 d . . . . . H92A H 0.950863 0.735572 0.001428 0.071 Uiso 1 1 calc R U . . . H92B H 0.834514 0.775924 0.026976 0.071 Uiso 1 1 calc R U . . . H92C H 0.890496 0.668312 0.017154 0.071 Uiso 1 1 calc R U . . . C53 C -0.0217(8) 0.6873(6) 0.3994(4) 0.133(7) Uani 1 1 d . . . . . H53A H -0.096696 0.726796 0.402954 0.199 Uiso 1 1 calc R U . . . H53B H 0.006783 0.689187 0.423882 0.199 Uiso 1 1 calc R U . . . H53C H -0.009998 0.622513 0.397120 0.199 Uiso 1 1 calc R U . . . C52 C -0.0357(9) 0.7656(8) 0.3235(4) 0.143(7) Uani 1 1 d . . . . . H52A H -0.070429 0.725531 0.321428 0.215 Uiso 1 1 calc R U . . . H52B H 0.009746 0.769808 0.296673 0.215 Uiso 1 1 calc R U . . . H52C H -0.088281 0.828486 0.329537 0.215 Uiso 1 1 calc R U . . . 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 Pd4 0.0117(2) 0.0138(2) 0.0082(2) -0.00076(16) 0.00213(17) -0.00521(19) Pd6 0.0122(2) 0.0136(2) 0.0095(2) -0.00128(16) 0.00261(17) -0.00522(19) Pd1 0.0140(3) 0.0170(2) 0.0061(2) 0.00011(16) -0.00087(17) -0.0073(2) Pd3 0.0135(3) 0.0158(2) 0.0080(2) -0.00076(16) -0.00141(18) -0.0053(2) Pd2 0.0137(3) 0.0147(2) 0.0077(2) 0.00090(16) -0.00015(17) -0.0055(2) Pd5 0.0138(2) 0.0140(2) 0.0060(2) -0.00065(16) 0.00171(17) -0.00525(19) Se5 0.0145(3) 0.0149(3) 0.0067(3) -0.0010(2) 0.0018(2) -0.0048(3) Se2 0.0147(3) 0.0144(3) 0.0075(3) -0.0009(2) -0.0007(2) -0.0058(3) Se1 0.0135(3) 0.0171(3) 0.0070(3) -0.0008(2) 0.0005(2) -0.0052(3) Se6 0.0174(3) 0.0138(3) 0.0073(3) 0.0015(2) 0.0020(2) -0.0068(3) Se4 0.0145(3) 0.0167(3) 0.0104(3) -0.0025(2) 0.0045(2) -0.0073(3) Se3 0.0147(3) 0.0163(3) 0.0069(3) -0.0010(2) 0.0000(2) -0.0059(3) O4 0.014(2) 0.020(2) 0.015(2) 0.0031(16) -0.0013(17) -0.0075(19) O1 0.017(2) 0.030(2) 0.0102(19) -0.0024(17) 0.0004(17) -0.014(2) O3 0.022(3) 0.018(2) 0.0124(19) -0.0054(16) -0.0037(17) -0.007(2) O6 0.014(2) 0.021(2) 0.017(2) -0.0043(17) -0.0025(17) -0.0043(19) O5 0.023(3) 0.019(2) 0.0102(19) -0.0045(16) 0.0037(18) -0.009(2) O2 0.016(2) 0.019(2) 0.019(2) 0.0012(17) -0.0002(18) -0.0028(19) N4 0.015(3) 0.013(2) 0.005(2) 0.0022(17) -0.0005(19) -0.009(2) N2 0.016(3) 0.015(3) 0.010(2) 0.0029(19) 0.001(2) -0.007(2) N3 0.013(3) 0.010(2) 0.009(2) 0.0021(18) -0.0010(19) -0.004(2) N6 0.014(3) 0.016(3) 0.012(2) -0.0024(19) -0.001(2) -0.006(2) N5 0.014(3) 0.012(2) 0.009(2) -0.0023(18) -0.0019(19) -0.003(2) N1 0.013(3) 0.025(3) 0.007(2) 0.0037(19) -0.003(2) -0.009(2) C40 0.016(3) 0.018(3) 0.012(3) -0.005(2) -0.003(2) -0.006(3) C61 0.011(3) 0.013(3) 0.009(3) -0.003(2) 0.001(2) -0.003(2) C95 0.015(3) 0.007(3) 0.005(2) 0.001(2) -0.002(2) -0.002(2) C62 0.015(3) 0.014(3) 0.010(3) -0.002(2) -0.002(2) -0.003(3) C75 0.012(3) 0.020(3) 0.017(3) -0.011(2) 0.005(2) -0.005(3) C35 0.020(4) 0.019(3) 0.016(3) -0.001(2) -0.003(3) -0.010(3) C42 0.009(3) 0.015(3) 0.014(3) 0.000(2) 0.002(2) -0.006(3) C80 0.015(3) 0.016(3) 0.017(3) -0.004(2) 0.005(2) -0.004(3) C100 0.012(3) 0.007(3) 0.011(3) 0.001(2) -0.004(2) 0.004(2) C39 0.022(4) 0.017(3) 0.011(3) -0.002(2) -0.002(3) -0.006(3) C21 0.014(3) 0.021(3) 0.018(3) 0.009(2) -0.008(3) -0.010(3) C99 0.024(4) 0.015(3) 0.009(3) -0.004(2) -0.002(3) -0.003(3) C115 0.009(3) 0.016(3) 0.016(3) 0.000(2) 0.007(2) -0.005(3) C56 0.021(4) 0.015(3) 0.007(3) 0.003(2) 0.000(2) -0.009(3) C15 0.016(3) 0.012(3) 0.012(3) 0.002(2) -0.001(2) -0.005(3) C43 0.011(3) 0.018(3) 0.008(3) 0.002(2) -0.004(2) -0.003(3) C2 0.019(3) 0.014(3) 0.013(3) 0.000(2) -0.004(2) -0.004(3) C101 0.010(3) 0.024(3) 0.012(3) -0.004(2) 0.000(2) -0.010(3) C55 0.009(3) 0.016(3) 0.009(3) 0.001(2) 0.003(2) -0.004(3) C41 0.017(3) 0.018(3) 0.015(3) -0.001(2) -0.001(2) -0.010(3) C1 0.017(3) 0.016(3) 0.009(3) 0.004(2) -0.001(2) -0.008(3) C116 0.020(3) 0.012(3) 0.011(3) 0.004(2) -0.001(2) -0.012(3) C102 0.011(3) 0.020(3) 0.018(3) -0.003(2) -0.002(2) -0.006(3) C81 0.013(3) 0.021(3) 0.009(3) -0.002(2) 0.004(2) -0.003(3) C76 0.022(4) 0.017(3) 0.023(3) -0.004(2) 0.005(3) -0.007(3) C22 0.018(3) 0.017(3) 0.012(3) 0.002(2) -0.004(3) -0.008(3) C63 0.016(3) 0.011(3) 0.013(3) -0.002(2) -0.003(2) -0.005(3) C82 0.016(3) 0.016(3) 0.009(3) 0.001(2) -0.001(2) -0.005(3) C106 0.018(4) 0.019(3) 0.021(3) -0.001(2) -0.001(3) -0.012(3) C64 0.015(3) 0.022(3) 0.012(3) 0.001(2) 0.002(2) -0.012(3) C67 0.010(3) 0.019(3) 0.011(3) 0.005(2) -0.001(2) -0.004(3) C86 0.010(3) 0.010(3) 0.017(3) 0.002(2) -0.002(2) -0.001(2) C3 0.017(3) 0.018(3) 0.014(3) 0.003(2) -0.004(2) -0.009(3) C38 0.030(4) 0.012(3) 0.019(3) 0.000(2) -0.007(3) -0.006(3) C117 0.020(4) 0.016(3) 0.019(3) 0.007(2) 0.005(3) -0.008(3) C57 0.024(4) 0.022(3) 0.009(3) -0.005(2) 0.000(3) -0.011(3) C46 0.017(4) 0.024(3) 0.019(3) -0.003(3) -0.010(3) -0.005(3) C47 0.020(4) 0.023(3) 0.010(3) -0.002(2) -0.004(2) -0.009(3) C105 0.018(4) 0.024(3) 0.015(3) 0.000(2) -0.002(3) -0.014(3) C84 0.014(3) 0.028(4) 0.018(3) -0.010(3) 0.000(3) -0.004(3) C83 0.015(3) 0.022(3) 0.013(3) -0.008(2) 0.000(2) -0.006(3) C66 0.009(3) 0.015(3) 0.011(3) -0.002(2) -0.002(2) -0.002(3) C65 0.015(3) 0.020(3) 0.007(3) -0.005(2) 0.000(2) -0.005(3) C6 0.022(4) 0.023(3) 0.008(3) 0.002(2) -0.003(2) -0.016(3) C20 0.004(3) 0.027(3) 0.011(3) 0.006(2) -0.003(2) -0.004(3) C85 0.011(3) 0.025(3) 0.006(3) 0.000(2) 0.002(2) -0.004(3) C60 0.020(4) 0.022(3) 0.013(3) 0.001(2) 0.001(3) -0.012(3) C79 0.015(4) 0.020(3) 0.041(4) -0.003(3) 0.008(3) -0.008(3) C120 0.018(3) 0.019(3) 0.011(3) -0.002(2) 0.003(2) -0.009(3) C44 0.027(4) 0.022(3) 0.015(3) -0.006(2) -0.001(3) -0.014(3) C48 0.022(4) 0.036(4) 0.022(3) 0.002(3) -0.005(3) -0.014(3) C36 0.017(4) 0.020(3) 0.020(3) 0.000(2) -0.002(3) -0.005(3) C104 0.018(4) 0.024(3) 0.022(3) 0.003(3) -0.010(3) -0.010(3) C103 0.013(3) 0.019(3) 0.023(3) -0.001(2) -0.005(3) -0.004(3) C4 0.023(4) 0.026(3) 0.006(3) 0.000(2) 0.003(2) -0.010(3) C16 0.026(4) 0.028(4) 0.011(3) 0.006(2) -0.006(3) -0.017(3) C69 0.009(3) 0.032(4) 0.017(3) -0.001(3) 0.002(3) -0.003(3) C26 0.018(3) 0.017(3) 0.012(3) 0.006(2) -0.003(2) -0.008(3) C119 0.019(4) 0.025(4) 0.018(3) -0.006(3) 0.009(3) -0.010(3) C68 0.021(4) 0.026(4) 0.023(3) 0.004(3) -0.004(3) -0.014(3) C19 0.011(3) 0.022(3) 0.018(3) -0.011(2) 0.004(2) -0.003(3) C23 0.018(3) 0.020(3) 0.011(3) 0.002(2) -0.005(2) -0.009(3) C96 0.013(3) 0.023(3) 0.013(3) -0.004(2) 0.001(2) -0.003(3) C58 0.023(4) 0.029(4) 0.018(3) 0.002(3) -0.008(3) -0.011(3) C98 0.026(4) 0.023(3) 0.017(3) -0.005(2) -0.003(3) -0.013(3) C91 0.022(4) 0.027(3) 0.010(3) 0.001(2) 0.002(3) -0.011(3) C5 0.025(4) 0.019(3) 0.009(3) 0.001(2) -0.004(3) -0.008(3) C97 0.022(4) 0.018(3) 0.018(3) 0.004(2) -0.007(3) -0.007(3) C37 0.031(4) 0.025(3) 0.015(3) 0.002(3) 0.005(3) -0.019(3) C59 0.015(3) 0.021(3) 0.007(3) 0.002(2) 0.000(2) -0.003(3) C112 0.015(3) 0.030(4) 0.012(3) 0.002(2) -0.001(2) -0.010(3) C14 0.033(4) 0.040(4) 0.017(3) -0.002(3) -0.005(3) -0.019(4) C7 0.017(3) 0.025(3) 0.008(3) 0.002(2) 0.000(2) -0.010(3) C18 0.014(3) 0.031(4) 0.021(3) 0.000(3) 0.006(3) -0.013(3) C45 0.023(4) 0.022(3) 0.022(3) -0.005(3) -0.002(3) -0.008(3) C73 0.018(4) 0.020(3) 0.022(3) 0.005(3) -0.001(3) -0.005(3) C24 0.015(3) 0.018(3) 0.017(3) 0.001(2) -0.002(3) -0.005(3) C77 0.012(4) 0.023(4) 0.037(4) -0.006(3) 0.006(3) 0.003(3) C17 0.015(4) 0.036(4) 0.020(3) -0.005(3) -0.003(3) -0.014(3) C11 0.028(4) 0.025(3) 0.016(3) -0.003(3) -0.002(3) -0.011(3) C25 0.018(4) 0.022(3) 0.015(3) 0.006(2) -0.003(3) -0.013(3) C49 0.031(4) 0.030(4) 0.019(3) 0.008(3) -0.007(3) -0.017(3) C9 0.038(4) 0.029(4) 0.010(3) -0.003(2) 0.004(3) -0.023(3) C88 0.030(4) 0.051(5) 0.024(3) -0.017(3) 0.005(3) -0.025(4) C72 0.018(4) 0.028(4) 0.020(3) 0.007(3) -0.004(3) -0.009(3) C71 0.014(3) 0.023(3) 0.018(3) 0.002(2) 0.001(3) -0.007(3) C50 0.030(4) 0.026(4) 0.031(4) -0.008(3) -0.013(3) -0.010(3) C27 0.018(4) 0.021(3) 0.016(3) 0.008(2) -0.001(3) -0.006(3) C118 0.028(4) 0.011(3) 0.025(3) 0.002(2) 0.003(3) -0.008(3) C114 0.039(5) 0.034(4) 0.020(3) -0.009(3) -0.003(3) -0.008(4) C70 0.012(3) 0.029(4) 0.020(3) 0.013(3) -0.003(3) -0.008(3) C113 0.025(4) 0.038(4) 0.013(3) 0.004(3) -0.005(3) -0.019(3) C107 0.030(4) 0.026(4) 0.030(4) 0.001(3) -0.020(3) -0.008(3) C74 0.025(4) 0.046(4) 0.015(3) -0.001(3) -0.005(3) -0.011(3) C30 0.018(4) 0.024(3) 0.021(3) 0.013(3) -0.002(3) -0.003(3) C87 0.028(4) 0.035(4) 0.024(3) -0.018(3) 0.007(3) -0.020(3) C34 0.018(4) 0.041(4) 0.013(3) 0.000(3) 0.002(3) -0.009(3) C31 0.016(3) 0.025(3) 0.016(3) 0.002(2) -0.002(3) -0.010(3) C109 0.041(5) 0.020(4) 0.034(4) 0.000(3) -0.021(3) -0.004(3) C13 0.043(5) 0.037(4) 0.014(3) -0.003(3) -0.009(3) -0.024(4) C93 0.032(5) 0.038(4) 0.042(4) 0.004(3) 0.009(4) -0.017(4) C78 0.015(4) 0.031(4) 0.055(5) -0.007(3) 0.013(3) -0.010(3) C29 0.023(4) 0.019(3) 0.032(4) 0.013(3) 0.001(3) -0.006(3) C8 0.022(4) 0.046(4) 0.029(4) -0.003(3) 0.000(3) -0.020(4) C32 0.033(5) 0.056(5) 0.017(3) -0.008(3) 0.000(3) -0.022(4) C28 0.055(6) 0.031(4) 0.031(4) 0.012(3) -0.020(4) -0.012(4) C10 0.034(4) 0.045(4) 0.010(3) -0.003(3) 0.005(3) -0.027(4) C111 0.024(4) 0.062(5) 0.023(4) 0.000(3) 0.000(3) -0.024(4) C90 0.028(4) 0.049(5) 0.046(4) -0.033(4) 0.012(3) -0.023(4) C51 0.026(4) 0.033(4) 0.039(4) -0.022(3) -0.006(3) -0.002(3) C94 0.040(5) 0.055(5) 0.026(4) -0.009(3) 0.017(3) -0.031(4) C110 0.041(5) 0.028(4) 0.039(4) -0.007(3) -0.026(4) 0.005(4) C108 0.017(4) 0.035(4) 0.057(5) -0.017(3) -0.011(4) -0.001(3) C33 0.037(5) 0.027(4) 0.014(3) 0.009(3) 0.010(3) -0.004(3) C89 0.028(4) 0.020(4) 0.043(4) -0.013(3) 0.001(3) -0.006(3) C54 0.032(5) 0.028(4) 0.080(6) -0.018(4) 0.022(4) -0.010(4) C12 0.035(5) 0.034(4) 0.032(4) -0.009(3) -0.006(3) -0.015(4) C92 0.047(6) 0.074(6) 0.021(4) 0.008(4) -0.009(4) -0.029(5) C53 0.082(9) 0.037(6) 0.189(13) -0.006(7) 0.113(9) -0.004(6) C52 0.086(10) 0.118(10) 0.190(14) -0.122(10) -0.096(10) 0.067(8) 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' 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' Se Se -0.0929 2.2259 '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' 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 N4 Pd4 O4 81.78(16) . . ? N4 Pd4 Se4 88.04(12) . . ? O4 Pd4 Se4 168.87(11) . . ? N4 Pd4 Se5 176.49(12) . . ? O4 Pd4 Se5 97.54(11) . . ? Se4 Pd4 Se5 92.89(2) . . ? N6 Pd6 O6 81.70(17) . . ? N6 Pd6 Se6 87.12(14) . . ? O6 Pd6 Se6 168.78(11) . . ? N6 Pd6 Se4 178.86(14) . . ? O6 Pd6 Se4 97.18(11) . . ? Se6 Pd6 Se4 94.00(2) . . ? N1 Pd1 O1 81.59(16) . . ? N1 Pd1 Se1 88.66(12) . . ? O1 Pd1 Se1 170.03(11) . . ? N1 Pd1 Se2 177.53(14) . . ? O1 Pd1 Se2 98.65(11) . . ? Se1 Pd1 Se2 91.18(2) . . ? N3 Pd3 O3 81.10(17) . . ? N3 Pd3 Se3 87.45(13) . . ? O3 Pd3 Se3 167.80(12) . . ? N3 Pd3 Se1 176.65(13) . . ? O3 Pd3 Se1 96.28(11) . . ? Se3 Pd3 Se1 95.31(2) . . ? N2 Pd2 O2 80.88(17) . . ? N2 Pd2 Se2 87.49(14) . . ? O2 Pd2 Se2 168.36(10) . . ? N2 Pd2 Se3 177.11(13) . . ? O2 Pd2 Se3 97.84(10) . . ? Se2 Pd2 Se3 93.78(2) . . ? N5 Pd5 O5 81.81(16) . . ? N5 Pd5 Se5 87.79(12) . . ? O5 Pd5 Se5 169.56(11) . . ? N5 Pd5 Se6 179.19(13) . . ? O5 Pd5 Se6 97.99(11) . . ? Se5 Pd5 Se6 92.42(2) . . ? C100 Se5 Pd5 93.17(16) . . ? C100 Se5 Pd4 102.87(15) . . ? Pd5 Se5 Pd4 99.50(2) . . ? C40 Se2 Pd2 92.78(18) . . ? C40 Se2 Pd1 102.32(16) . . ? Pd2 Se2 Pd1 101.36(2) . . ? C20 Se1 Pd1 93.29(15) . . ? C20 Se1 Pd3 102.73(17) . . ? Pd1 Se1 Pd3 94.42(2) . . ? C116 Se6 Pd6 93.14(17) . . ? C116 Se6 Pd5 102.50(16) . . ? Pd6 Se6 Pd5 101.59(2) . . ? C80 Se4 Pd4 92.33(16) . . ? C80 Se4 Pd6 104.90(17) . . ? Pd4 Se4 Pd6 95.21(2) . . ? C56 Se3 Pd3 93.11(16) . . ? C56 Se3 Pd2 102.19(15) . . ? Pd3 Se3 Pd2 94.42(2) . . ? C62 O4 Pd4 111.1(3) . . ? C2 O1 Pd1 111.0(3) . . ? C42 O3 Pd3 110.8(4) . . ? C102 O6 Pd6 110.1(4) . . ? C82 O5 Pd5 110.8(3) . . ? C22 O2 Pd2 110.4(3) . . ? C61 N4 C75 127.4(5) . . ? C61 N4 Pd4 112.2(4) . . ? C75 N4 Pd4 120.4(3) . . ? C21 N2 C35 127.3(4) . . ? C21 N2 Pd2 111.8(3) . . ? C35 N2 Pd2 120.6(4) . . ? C41 N3 C55 125.8(5) . . ? C41 N3 Pd3 112.5(4) . . ? C55 N3 Pd3 121.5(3) . . ? C101 N6 C115 126.8(5) . . ? C101 N6 Pd6 111.9(4) . . ? C115 N6 Pd6 121.2(4) . . ? C81 N5 C95 127.4(5) . . ? C81 N5 Pd5 111.7(4) . . ? C95 N5 Pd5 120.8(3) . . ? C1 N1 C15 127.4(5) . . ? C1 N1 Pd1 112.6(3) . . ? C15 N1 Pd1 119.9(3) . . ? C35 C40 C39 121.9(5) . . ? C35 C40 Se2 119.6(4) . . ? C39 C40 Se2 118.4(4) . . ? N4 C61 C66 126.0(5) . . ? N4 C61 C62 114.0(5) . . ? C66 C61 C62 120.0(5) . . ? C100 C95 N5 117.3(5) . . ? C100 C95 C96 117.6(5) . . ? N5 C95 C96 124.9(5) . . ? O4 C62 C61 119.7(5) . . ? O4 C62 C63 120.3(5) . . ? C61 C62 C63 119.9(5) . . ? C76 C75 N4 125.5(5) . . ? C76 C75 C80 117.9(5) . . ? N4 C75 C80 116.4(5) . . ? C40 C35 C36 119.2(5) . . ? C40 C35 N2 117.8(5) . . ? C36 C35 N2 122.9(5) . . ? O3 C42 C43 122.2(5) . . ? O3 C42 C41 118.2(5) . . ? C43 C42 C41 119.6(5) . . ? C79 C80 C75 120.3(6) . . ? C79 C80 Se4 119.0(4) . . ? C75 C80 Se4 120.4(4) . . ? C99 C100 C95 121.5(5) . . ? C99 C100 Se5 118.5(4) . . ? C95 C100 Se5 120.0(4) . . ? C38 C39 C40 119.2(6) . . ? N2 C21 C26 125.8(5) . . ? N2 C21 C22 114.0(5) . . ? C26 C21 C22 119.8(5) . . ? C100 C99 C98 119.9(5) . . ? C116 C115 N6 117.9(5) . . ? C116 C115 C120 118.1(5) . . ? N6 C115 C120 123.8(5) . . ? C57 C56 C55 120.2(5) . . ? C57 C56 Se3 120.7(4) . . ? C55 C56 Se3 118.9(4) . . ? C16 C15 N1 125.2(5) . . ? C16 C15 C20 117.0(5) . . ? N1 C15 C20 117.5(5) . . ? C44 C43 C42 117.2(5) . . ? C44 C43 C47 122.1(5) . . ? C42 C43 C47 120.6(5) . . ? O1 C2 C3 120.5(5) . . ? O1 C2 C1 120.7(5) . . ? C3 C2 C1 118.8(5) . . ? N6 C101 C106 126.5(5) . . ? N6 C101 C102 114.1(5) . . ? C106 C101 C102 119.3(5) . . ? N3 C55 C60 124.7(5) . . ? N3 C55 C56 116.7(5) . . ? C60 C55 C56 118.5(5) . . ? N3 C41 C46 125.8(5) . . ? N3 C41 C42 114.9(5) . . ? C46 C41 C42 119.0(5) . . ? N1 C1 C6 126.7(5) . . ? N1 C1 C2 113.1(5) . . ? C6 C1 C2 120.1(5) . . ? C115 C116 C117 121.5(5) . . ? C115 C116 Se6 119.1(4) . . ? C117 C116 Se6 119.3(4) . . ? O6 C102 C103 122.1(5) . . ? O6 C102 C101 119.0(5) . . ? C103 C102 C101 118.9(5) . . ? N5 C81 C86 126.2(5) . . ? N5 C81 C82 114.0(5) . . ? C86 C81 C82 119.6(5) . . ? C77 C76 C75 121.1(5) . . ? O2 C22 C23 122.7(5) . . ? O2 C22 C21 118.5(5) . . ? C23 C22 C21 118.8(5) . . ? C64 C63 C62 115.7(5) . . ? C64 C63 C67 123.8(5) . . ? C62 C63 C67 120.5(5) . . ? O5 C82 C83 121.8(5) . . ? O5 C82 C81 119.7(5) . . ? C83 C82 C81 118.6(5) . . ? C105 C106 C101 121.2(6) . . ? C63 C64 C65 125.8(5) . . ? C63 C67 C70 112.2(5) . . ? C63 C67 C69 110.1(5) . . ? C70 C67 C69 108.4(5) . . ? C63 C67 C68 109.8(5) . . ? C70 C67 C68 107.0(5) . . ? C69 C67 C68 109.3(5) . . ? C85 C86 C81 120.5(5) . . ? C4 C3 C2 117.7(5) . . ? C4 C3 C7 122.4(5) . . ? C2 C3 C7 119.9(5) . . ? C39 C38 C37 119.5(5) . . ? C118 C117 C116 120.2(6) . . ? C56 C57 C58 120.7(5) . . ? C45 C46 C41 120.3(6) . . ? C43 C47 C48 111.1(5) . . ? C43 C47 C50 111.8(5) . . ? C48 C47 C50 107.8(5) . . ? C43 C47 C49 109.1(5) . . ? C48 C47 C49 108.5(5) . . ? C50 C47 C49 108.5(5) . . ? C106 C105 C104 118.1(5) . . ? C106 C105 C112 119.1(6) . . ? C104 C105 C112 122.6(5) . . ? C83 C84 C85 124.8(5) . . ? C84 C83 C82 117.6(5) . . ? C84 C83 C87 123.2(5) . . ? C82 C83 C87 119.2(5) . . ? C65 C66 C61 120.3(5) . . ? C66 C65 C64 118.0(5) . . ? C66 C65 C71 123.2(5) . . ? C64 C65 C71 118.7(5) . . ? C5 C6 C1 120.8(5) . . ? C19 C20 C15 120.7(5) . . ? C19 C20 Se1 119.4(4) . . ? C15 C20 Se1 119.8(4) . . ? C86 C85 C84 118.0(5) . . ? C86 C85 C91 123.1(5) . . ? C84 C85 C91 118.8(5) . . ? C59 C60 C55 119.9(5) . . ? C80 C79 C78 121.0(6) . . ? C119 C120 C115 119.6(6) . . ? C43 C44 C45 124.2(5) . . ? C37 C36 C35 118.2(6) . . ? C103 C104 C105 125.3(6) . . ? C104 C103 C102 116.7(5) . . ? C104 C103 C107 123.2(5) . . ? C102 C103 C107 120.0(5) . . ? C3 C4 C5 124.5(5) . . ? C17 C16 C15 120.8(5) . . ? C25 C26 C21 119.7(5) . . ? C118 C119 C120 120.7(6) . . ? C18 C19 C20 120.8(5) . . ? C24 C23 C22 117.2(5) . . ? C24 C23 C27 122.5(5) . . ? C22 C23 C27 120.2(5) . . ? C97 C96 C95 121.2(5) . . ? C59 C58 C57 118.8(6) . . ? C97 C98 C99 119.2(5) . . ? C92 C91 C94 109.7(5) . . ? C92 C91 C93 107.9(6) . . ? C94 C91 C93 107.6(6) . . ? C92 C91 C85 109.6(5) . . ? C94 C91 C85 111.5(5) . . ? C93 C91 C85 110.4(5) . . ? C6 C5 C4 117.8(5) . . ? C6 C5 C11 123.3(5) . . ? C4 C5 C11 118.8(5) . . ? C96 C97 C98 120.4(6) . . ? C38 C37 C36 121.8(5) . . ? C60 C59 C58 121.3(5) . . ? C111 C112 C105 108.1(5) . . ? C111 C112 C113 108.9(5) . . ? C105 C112 C113 111.5(5) . . ? C111 C112 C114 109.1(6) . . ? C105 C112 C114 111.5(4) . . ? C113 C112 C114 107.6(5) . . ? C9 C7 C8 110.8(5) . . ? C9 C7 C10 108.0(5) . . ? C8 C7 C10 108.3(5) . . ? C9 C7 C3 110.1(5) . . ? C8 C7 C3 109.1(4) . . ? C10 C7 C3 110.5(5) . . ? C19 C18 C17 120.3(5) . . ? C46 C45 C44 118.6(6) . . ? C46 C45 C51 122.0(6) . . ? C44 C45 C51 119.2(5) . . ? C23 C24 C25 124.4(6) . . ? C76 C77 C78 120.3(6) . . ? C18 C17 C16 120.0(5) . . ? C12 C11 C5 107.6(5) . . ? C12 C11 C13 109.0(5) . . ? C5 C11 C13 113.3(5) . . ? C12 C11 C14 109.0(5) . . ? C5 C11 C14 110.3(5) . . ? C13 C11 C14 107.6(5) . . ? C26 C25 C24 118.9(5) . . ? C26 C25 C31 121.5(5) . . ? C24 C25 C31 119.5(5) . . ? C65 C71 C72 113.0(4) . . ? C65 C71 C74 108.7(5) . . ? C72 C71 C74 108.0(5) . . ? C65 C71 C73 110.0(5) . . ? C72 C71 C73 108.2(5) . . ? C74 C71 C73 108.8(4) . . ? C29 C27 C30 106.8(5) . . ? C29 C27 C23 109.6(5) . . ? C30 C27 C23 112.1(5) . . ? C29 C27 C28 110.2(5) . . ? C30 C27 C28 109.1(6) . . ? C23 C27 C28 108.9(5) . . ? C117 C118 C119 119.5(6) . . ? C103 C107 C110 112.0(5) . . ? C103 C107 C109 110.4(6) . . ? C110 C107 C109 107.2(5) . . ? C103 C107 C108 110.9(5) . . ? C110 C107 C108 107.0(6) . . ? C109 C107 C108 109.2(5) . . ? C89 C87 C88 111.0(5) . . ? C89 C87 C83 110.0(5) . . ? C88 C87 C83 110.7(5) . . ? C89 C87 C90 108.3(6) . . ? C88 C87 C90 106.4(5) . . ? C83 C87 C90 110.3(5) . . ? C34 C31 C33 107.1(5) . . ? C34 C31 C32 109.0(5) . . ? C33 C31 C32 108.9(5) . . ? C34 C31 C25 112.3(5) . . ? C33 C31 C25 111.9(5) . . ? C32 C31 C25 107.6(5) . . ? C79 C78 C77 118.8(6) . . ? C53 C51 C54 110.0(7) . . ? C53 C51 C45 109.4(6) . . ? C54 C51 C45 111.3(6) . . ? C53 C51 C52 114.2(10) . . ? C54 C51 C52 102.6(7) . . ? C45 C51 C52 109.2(6) . . ? 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 Pd4 N4 2.007(4) . ? Pd4 O4 2.036(3) . ? Pd4 Se4 2.3587(7) . ? Pd4 Se5 2.4061(7) . ? Pd6 N6 1.993(4) . ? Pd6 O6 2.038(4) . ? Pd6 Se6 2.3678(7) . ? Pd6 Se4 2.4099(7) . ? Pd1 N1 2.014(4) . ? Pd1 O1 2.039(3) . ? Pd1 Se1 2.3461(6) . ? Pd1 Se2 2.4100(7) . ? Pd3 N3 1.991(4) . ? Pd3 O3 2.049(4) . ? Pd3 Se3 2.3737(7) . ? Pd3 Se1 2.4093(7) . ? Pd2 N2 1.993(4) . ? Pd2 O2 2.044(4) . ? Pd2 Se2 2.3672(7) . ? Pd2 Se3 2.4125(6) . ? Pd5 N5 2.011(4) . ? Pd5 O5 2.043(4) . ? Pd5 Se5 2.3527(7) . ? Pd5 Se6 2.4080(7) . ? Se5 C100 1.925(6) . ? Se2 C40 1.936(5) . ? Se1 C20 1.923(6) . ? Se6 C116 1.935(5) . ? Se4 C80 1.933(6) . ? Se3 C56 1.937(6) . ? O4 C62 1.310(6) . ? O1 C2 1.292(6) . ? O3 C42 1.307(7) . ? O6 C102 1.302(7) . ? O5 C82 1.301(6) . ? O2 C22 1.302(6) . ? N4 C61 1.381(6) . ? N4 C75 1.397(7) . ? N2 C21 1.357(7) . ? N2 C35 1.416(7) . ? N3 C41 1.343(7) . ? N3 C55 1.402(7) . ? N6 C101 1.352(7) . ? N6 C115 1.403(7) . ? N5 C81 1.368(7) . ? N5 C95 1.399(6) . ? N1 C1 1.371(6) . ? N1 C15 1.409(7) . ? C40 C35 1.379(8) . ? C40 C39 1.389(8) . ? C61 C66 1.427(7) . ? C61 C62 1.433(8) . ? C95 C100 1.399(7) . ? C95 C96 1.402(8) . ? C62 C63 1.444(7) . ? C75 C76 1.387(8) . ? C75 C80 1.407(7) . ? C35 C36 1.403(8) . ? C42 C43 1.420(7) . ? C42 C41 1.442(8) . ? C80 C79 1.382(8) . ? C100 C99 1.382(7) . ? C39 C38 1.380(8) . ? C21 C26 1.424(7) . ? C21 C22 1.443(7) . ? C99 C98 1.398(8) . ? C115 C116 1.379(8) . ? C115 C120 1.418(7) . ? C56 C57 1.364(8) . ? C56 C55 1.419(7) . ? C15 C16 1.407(8) . ? C15 C20 1.414(7) . ? C43 C44 1.366(8) . ? C43 C47 1.527(8) . ? C2 C3 1.435(7) . ? C2 C1 1.443(8) . ? C101 C106 1.417(8) . ? C101 C102 1.452(8) . ? C55 C60 1.406(8) . ? C41 C46 1.435(8) . ? C1 C6 1.410(7) . ? C116 C117 1.392(8) . ? C102 C103 1.444(8) . ? C81 C86 1.421(7) . ? C81 C82 1.448(8) . ? C76 C77 1.384(8) . ? C22 C23 1.432(8) . ? C63 C64 1.372(8) . ? C63 C67 1.511(8) . ? C82 C83 1.436(7) . ? C106 C105 1.363(8) . ? C64 C65 1.424(8) . ? C67 C70 1.534(7) . ? C67 C69 1.535(8) . ? C67 C68 1.537(8) . ? C86 C85 1.361(8) . ? C3 C4 1.378(8) . ? C3 C7 1.543(7) . ? C38 C37 1.382(9) . ? C117 C118 1.379(8) . ? C57 C58 1.397(8) . ? C46 C45 1.354(8) . ? C47 C48 1.528(8) . ? C47 C50 1.532(8) . ? C47 C49 1.534(7) . ? C105 C104 1.412(8) . ? C105 C112 1.531(8) . ? C84 C83 1.346(8) . ? C84 C85 1.436(8) . ? C83 C87 1.543(8) . ? C66 C65 1.364(7) . ? C65 C71 1.514(7) . ? C6 C5 1.389(7) . ? C20 C19 1.386(7) . ? C85 C91 1.531(7) . ? C60 C59 1.367(8) . ? C79 C78 1.384(9) . ? C120 C119 1.401(8) . ? C44 C45 1.429(9) . ? C36 C37 1.397(8) . ? C104 C103 1.370(8) . ? C103 C107 1.526(9) . ? C4 C5 1.416(8) . ? C16 C17 1.393(8) . ? C26 C25 1.363(8) . ? C119 C118 1.382(9) . ? C19 C18 1.361(8) . ? C23 C24 1.358(7) . ? C23 C27 1.538(7) . ? C96 C97 1.378(8) . ? C58 C59 1.395(8) . ? C98 C97 1.396(8) . ? C91 C92 1.492(8) . ? C91 C94 1.523(8) . ? C91 C93 1.523(9) . ? C5 C11 1.522(8) . ? C112 C111 1.520(8) . ? C112 C113 1.534(8) . ? C112 C114 1.534(8) . ? C14 C11 1.534(8) . ? C7 C9 1.507(8) . ? C7 C8 1.520(8) . ? C7 C10 1.543(7) . ? C18 C17 1.381(8) . ? C45 C51 1.532(9) . ? C73 C71 1.556(8) . ? C24 C25 1.426(7) . ? C77 C78 1.393(8) . ? C11 C12 1.521(9) . ? C11 C13 1.528(8) . ? C25 C31 1.540(8) . ? C88 C87 1.536(9) . ? C72 C71 1.521(8) . ? C71 C74 1.541(8) . ? C27 C29 1.518(8) . ? C27 C30 1.521(8) . ? C27 C28 1.541(9) . ? C107 C110 1.526(8) . ? C107 C109 1.536(8) . ? C107 C108 1.543(9) . ? C87 C89 1.526(8) . ? C87 C90 1.554(8) . ? C34 C31 1.522(8) . ? C31 C33 1.526(8) . ? C31 C32 1.536(8) . ? C51 C53 1.455(10) . ? C51 C54 1.522(9) . ? C51 C52 1.533(12) . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 0.000 41 3 ' ' 2 -0.021 0.215 0.051 10 1 ' ' 3 0.000 0.500 0.500 257 74 ' ' 4 0.000 0.000 0.500 20 2 ' ' 5 0.021 0.785 0.949 10 1 ' ' 6 0.055 0.764 0.231 7 1 ' ' 7 0.220 1.032 0.645 49 5 ' ' 8 0.200 0.805 0.844 47 5 ' ' 9 0.500 0.000 1.000 415 92 ' ' 10 0.236 0.270 0.654 9 1 ' ' 11 0.336 0.425 0.988 11 1 ' ' 12 0.488 0.589 0.928 15 1 ' ' 13 0.512 0.411 0.072 15 1 ' ' 14 0.664 0.575 0.012 8 0 ' ' 15 0.780 0.968 0.355 49 5 ' ' 16 0.799 0.195 0.156 47 5 ' ' 17 0.764 0.730 0.346 8 1 ' ' 18 0.944 0.236 0.769 7 1 ' '