# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_global _journal_coden_Cambridge 440 loop_ _publ_author_name 'Martin Smith' 'S.E. Durran' 'Mark Elsegood' _publ_contact_author_name 'Dr Martin Smith' _publ_contact_author_address ; Department of Chemistry Loughborough University Loughborough LEICESTERSHIRE LE11 3TU U.K. ; _publ_contact_author_email 'M.B.SMITH@LBORO.AC.UK' _publ_requested_journal 'New Journal of Chemistry' _publ_section_title ; New complexes of functionalised ligands bearing P/N/Se or P2Se donor sets ; data_3b _database_code_CSD 190642 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H37 Cl2 N P2 Pt Se' _chemical_formula_weight 890.56 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2388(7) _cell_length_b 14.3914(8) _cell_length_c 21.7918(13) _cell_angle_alpha 100.185(2) _cell_angle_beta 90.251(2) _cell_angle_gamma 99.638(2) _cell_volume 3418.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 14801 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 28.77 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.731 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1744 _exptl_absorpt_coefficient_mu 5.447 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.283 _exptl_absorpt_correction_T_max 0.736 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 24506 _diffrn_reflns_av_R_equivalents 0.0234 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.00 _reflns_number_total 11930 _reflns_number_gt 10135 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+18.2824P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11930 _refine_ls_number_parameters 785 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.0417 _refine_ls_R_factor_gt 0.0326 _refine_ls_wR_factor_ref 0.0792 _refine_ls_wR_factor_gt 0.0751 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.045 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.750388(19) 0.366785(15) 0.221569(9) 0.01785(6) Uani 1 1 d . A . Cl1 Cl 0.62057(13) 0.28738(12) 0.28715(7) 0.0316(3) Uani 1 1 d . . . Cl2 Cl 0.58130(13) 0.40304(10) 0.17111(7) 0.0260(3) Uani 1 1 d . . . P1 P 0.89794(13) 0.31342(10) 0.26614(6) 0.0180(3) Uani 1 1 d . . . P2 P 0.87055(13) 0.43843(10) 0.15618(6) 0.0189(3) Uani 1 1 d . . . N1 N 1.0718(4) 0.3778(3) 0.1925(2) 0.0213(10) Uani 1 1 d . . . C1 C 1.0523(5) 0.3747(4) 0.2572(3) 0.0241(12) Uani 1 1 d . A 1 H1A H 1.0641 0.4407 0.2816 0.029 Uiso 1 1 calc R A 1 H1B H 1.1112 0.3401 0.2733 0.029 Uiso 1 1 calc R A 1 C2 C 1.0328(5) 0.4626(4) 0.1750(3) 0.0234(12) Uani 1 1 d . A 1 H2A H 1.0775 0.4798 0.1384 0.028 Uiso 1 1 calc R A 1 H2B H 1.0515 0.5175 0.2100 0.028 Uiso 1 1 calc R A 1 C3 C 1.1932(6) 0.3661(5) 0.1713(3) 0.0332(15) Uani 1 1 d . A 1 H3A H 1.2290 0.3282 0.1979 0.040 Uiso 1 1 calc R A 1 H3B H 1.2451 0.4299 0.1760 0.040 Uiso 1 1 calc R A 1 C4 C 1.1907(7) 0.3158(6) 0.1031(3) 0.0453(19) Uani 1 1 d . . . H4A H 1.2739 0.3088 0.0909 0.054 Uiso 1 1 calc R A 1 H4B H 1.1599 0.3557 0.0761 0.054 Uiso 1 1 calc R A 1 C5 C 1.1103(8) 0.2164(5) 0.0930(3) 0.0484(19) Uani 1 1 d . A . H5A H 1.1381 0.1796 0.1230 0.058 Uiso 1 1 calc R . . H5B H 1.0268 0.2252 0.1035 0.058 Uiso 1 1 calc R . . C6 C 1.1066(8) 0.1558(7) 0.0277(4) 0.059(2) Uani 1 1 d U . . H6A H 1.0760 0.1908 -0.0026 0.071 Uiso 0.820(4) 1 calc PR A 1 H6B H 1.0491 0.0954 0.0266 0.071 Uiso 0.820(4) 1 calc PR A 1 H6C H 1.1366 0.2005 -0.0007 0.071 Uiso 0.180(4) 1 d PR A 2 H6D H 1.0208 0.1304 0.0154 0.071 Uiso 0.180(4) 1 d PR A 2 Se1 Se 1.26338(12) 0.12525(9) 0.00175(4) 0.0486(4) Uani 0.820(4) 1 d PU A 1 Se1X Se 1.1793(8) 0.0665(5) 0.0124(3) 0.081(3) Uani 0.180(4) 1 d PU A 2 C7 C 1.3135(7) 0.0842(6) 0.0763(3) 0.0468(18) Uani 1 1 d U . . C8 C 1.4118(9) 0.1420(7) 0.1105(5) 0.071(3) Uani 1 1 d . A . H8 H 1.4503 0.1991 0.0978 0.085 Uiso 1 1 calc R . . C9 C 1.4517(11) 0.1147(10) 0.1630(6) 0.098(4) Uani 1 1 d . . . H9 H 1.5187 0.1530 0.1871 0.117 Uiso 1 1 calc R A . C10 C 1.3943(11) 0.0313(8) 0.1807(5) 0.082(3) Uani 1 1 d . A . H10 H 1.4233 0.0120 0.2167 0.098 Uiso 1 1 calc R . . C11 C 1.2981(11) -0.0226(7) 0.1479(5) 0.076(3) Uani 1 1 d . . . H11 H 1.2592 -0.0796 0.1606 0.091 Uiso 1 1 calc R A . C12 C 1.2557(8) 0.0048(6) 0.0955(4) 0.054(2) Uani 1 1 d . A . H12 H 1.1860 -0.0321 0.0729 0.065 Uiso 1 1 calc R B 2 C13 C 0.9041(5) 0.1896(4) 0.2315(2) 0.0201(12) Uani 1 1 d . A . C14 C 0.8173(6) 0.1385(4) 0.1873(3) 0.0326(15) Uani 1 1 d . . . H14 H 0.7481 0.1650 0.1792 0.039 Uiso 1 1 calc R A . C15 C 0.8307(7) 0.0489(5) 0.1550(3) 0.0412(17) Uani 1 1 d . A . H15 H 0.7706 0.0142 0.1249 0.049 Uiso 1 1 calc R . . C16 C 0.9311(7) 0.0100(5) 0.1663(3) 0.0438(18) Uani 1 1 d . . . H16 H 0.9423 -0.0497 0.1425 0.053 Uiso 1 1 calc R A . C17 C 1.0147(6) 0.0577(5) 0.2120(3) 0.0367(16) Uani 1 1 d . A . H17 H 1.0813 0.0292 0.2214 0.044 Uiso 1 1 calc R . . C18 C 1.0025(6) 0.1475(4) 0.2444(3) 0.0286(13) Uani 1 1 d . . . H18 H 1.0614 0.1805 0.2756 0.034 Uiso 1 1 calc R A . C19 C 0.8885(5) 0.3216(4) 0.3500(2) 0.0205(12) Uani 1 1 d . A . C20 C 0.8958(5) 0.4129(4) 0.3866(3) 0.0265(13) Uani 1 1 d . . . H20 H 0.9057 0.4679 0.3674 0.032 Uiso 1 1 calc R A . C21 C 0.8887(5) 0.4228(5) 0.4505(3) 0.0295(14) Uani 1 1 d . A . H21 H 0.8912 0.4846 0.4750 0.035 Uiso 1 1 calc R . . C22 C 0.8777(5) 0.3431(5) 0.4792(3) 0.0319(15) Uani 1 1 d . . . H22 H 0.8762 0.3506 0.5234 0.038 Uiso 1 1 calc R A . C23 C 0.8690(5) 0.2532(5) 0.4432(3) 0.0273(13) Uani 1 1 d . A . H23 H 0.8596 0.1984 0.4627 0.033 Uiso 1 1 calc R . . C24 C 0.8739(5) 0.2420(4) 0.3788(3) 0.0233(12) Uani 1 1 d . . . H24 H 0.8673 0.1797 0.3543 0.028 Uiso 1 1 calc R A . C25 C 0.8584(5) 0.3654(4) 0.0786(2) 0.0232(12) Uani 1 1 d . A . C26 C 0.7862(5) 0.2766(4) 0.0660(3) 0.0264(13) Uani 1 1 d . . . H26 H 0.7387 0.2541 0.0980 0.032 Uiso 1 1 calc R A . C27 C 0.7813(6) 0.2190(5) 0.0072(3) 0.0373(16) Uani 1 1 d . A . H27 H 0.7325 0.1572 -0.0006 0.045 Uiso 1 1 calc R . . C28 C 0.8487(6) 0.2531(5) -0.0401(3) 0.0389(16) Uani 1 1 d . . . H28 H 0.8443 0.2150 -0.0807 0.047 Uiso 1 1 calc R A . C29 C 0.9216(7) 0.3416(5) -0.0285(3) 0.0434(18) Uani 1 1 d . A . H29 H 0.9676 0.3643 -0.0609 0.052 Uiso 1 1 calc R . . C30 C 0.9280(7) 0.3979(5) 0.0308(3) 0.0381(17) Uani 1 1 d . . . H30 H 0.9797 0.4584 0.0390 0.046 Uiso 1 1 calc R A . C31 C 0.8438(5) 0.5558(4) 0.1448(3) 0.0216(12) Uani 1 1 d . A . C32 C 0.9040(5) 0.6385(4) 0.1832(2) 0.0211(12) Uani 1 1 d . . . H32 H 0.9562 0.6336 0.2164 0.025 Uiso 1 1 calc R A . C33 C 0.8871(5) 0.7285(4) 0.1726(3) 0.0265(13) Uani 1 1 d . A . H33 H 0.9287 0.7849 0.1984 0.032 Uiso 1 1 calc R . . C34 C 0.8102(5) 0.7357(4) 0.1248(3) 0.0296(14) Uani 1 1 d . . . H34 H 0.7993 0.7970 0.1176 0.036 Uiso 1 1 calc R A . C35 C 0.7491(6) 0.6537(4) 0.0871(3) 0.0313(14) Uani 1 1 d . A . H35 H 0.6950 0.6588 0.0547 0.038 Uiso 1 1 calc R . . C36 C 0.7666(5) 0.5650(4) 0.0967(3) 0.0260(13) Uani 1 1 d . . . H36 H 0.7255 0.5091 0.0702 0.031 Uiso 1 1 calc R A . Pt2 Pt 0.309790(18) 0.654927(15) 0.288078(9) 0.01669(6) Uani 1 1 d . C . Cl3 Cl 0.20925(12) 0.73001(11) 0.22048(6) 0.0257(3) Uani 1 1 d . . . Cl4 Cl 0.12657(12) 0.61939(10) 0.33937(6) 0.0231(3) Uani 1 1 d . . . P3 P 0.48015(13) 0.70947(10) 0.24452(6) 0.0182(3) Uani 1 1 d . . . P4 P 0.39949(12) 0.58159(10) 0.35259(6) 0.0166(3) Uani 1 1 d . . . N2 N 0.6303(4) 0.6519(3) 0.3231(2) 0.0205(10) Uani 1 1 d . . . C37 C 0.6129(5) 0.6565(4) 0.2577(3) 0.0206(12) Uani 1 1 d . C 1 H37A H 0.6033 0.5911 0.2327 0.025 Uiso 1 1 calc R C 1 H37B H 0.6854 0.6952 0.2436 0.025 Uiso 1 1 calc R C 1 C38 C 0.5560(5) 0.5652(4) 0.3377(2) 0.0188(11) Uani 1 1 d . C 1 H38A H 0.5915 0.5480 0.3749 0.023 Uiso 1 1 calc R C 1 H38B H 0.5565 0.5116 0.3024 0.023 Uiso 1 1 calc R C 1 C39 C 0.7599(5) 0.6558(4) 0.3399(3) 0.0221(12) Uani 1 1 d . C 1 H39A H 0.8092 0.7069 0.3215 0.026 Uiso 1 1 calc R C 1 H39B H 0.7841 0.5942 0.3212 0.026 Uiso 1 1 calc R C 1 C40 C 0.7878(6) 0.6746(5) 0.4099(3) 0.0315(14) Uani 1 1 d . . . H40A H 0.8765 0.6843 0.4170 0.038 Uiso 1 1 calc R C 1 H40B H 0.7523 0.6171 0.4268 0.038 Uiso 1 1 calc R C 1 C41 C 0.7405(6) 0.7616(4) 0.4461(3) 0.0302(14) Uani 1 1 d . C . H41A H 0.6515 0.7512 0.4404 0.036 Uiso 1 1 calc R . . H41B H 0.7600 0.7674 0.4911 0.036 Uiso 1 1 calc R . . C42 C 0.7941(7) 0.8544(5) 0.4250(3) 0.0379(16) Uani 1 1 d . . . H42A H 0.7768 0.8471 0.3796 0.045 Uiso 1 1 calc R C . H42B H 0.8829 0.8648 0.4315 0.045 Uiso 1 1 calc R . . Se2 Se 0.73465(7) 0.96790(5) 0.46744(4) 0.04382(18) Uani 1 1 d . C . C43 C 0.8308(5) 1.0012(4) 0.5431(3) 0.0289(14) Uani 1 1 d . . . C44 C 0.8181(7) 1.0863(5) 0.5814(3) 0.0438(18) Uani 1 1 d . C . H44 H 0.7656 1.1252 0.5686 0.053 Uiso 1 1 calc R . . C45 C 0.8813(7) 1.1155(5) 0.6383(3) 0.0474(19) Uani 1 1 d . . . H45 H 0.8716 1.1740 0.6642 0.057 Uiso 1 1 calc R C . C46 C 0.9574(7) 1.0603(5) 0.6570(3) 0.0428(17) Uani 1 1 d . C . H46 H 0.9990 1.0790 0.6964 0.051 Uiso 1 1 calc R . . C47 C 0.9733(7) 0.9766(5) 0.6178(3) 0.0440(18) Uani 1 1 d . . . H47 H 1.0281 0.9392 0.6302 0.053 Uiso 1 1 calc R C . C48 C 0.9111(6) 0.9464(4) 0.5610(3) 0.0322(14) Uani 1 1 d . C . H48 H 0.9230 0.8890 0.5345 0.039 Uiso 1 1 calc R . . C49 C 0.4680(5) 0.6918(4) 0.1599(3) 0.0231(12) Uani 1 1 d . C . C50 C 0.4825(6) 0.7663(5) 0.1268(3) 0.0309(14) Uani 1 1 d . . . H50 H 0.5012 0.8308 0.1481 0.037 Uiso 1 1 calc R C . C51 C 0.4696(6) 0.7461(5) 0.0619(3) 0.0378(16) Uani 1 1 d . C . H51 H 0.4805 0.7972 0.0391 0.045 Uiso 1 1 calc R . . C52 C 0.4411(6) 0.6528(5) 0.0304(3) 0.0384(16) Uani 1 1 d . . . H52 H 0.4319 0.6400 -0.0138 0.046 Uiso 1 1 calc R C . C53 C 0.4262(6) 0.5782(5) 0.0633(3) 0.0335(15) Uani 1 1 d . C . H53 H 0.4075 0.5139 0.0417 0.040 Uiso 1 1 calc R . . C54 C 0.4386(5) 0.5973(5) 0.1280(3) 0.0281(13) Uani 1 1 d . . . H54 H 0.4272 0.5460 0.1506 0.034 Uiso 1 1 calc R C . C55 C 0.5293(5) 0.8367(4) 0.2745(2) 0.0206(12) Uani 1 1 d . C . C56 C 0.6444(6) 0.8834(4) 0.2626(3) 0.0291(14) Uani 1 1 d . . . H56 H 0.6963 0.8492 0.2367 0.035 Uiso 1 1 calc R C . C57 C 0.6829(6) 0.9783(4) 0.2882(3) 0.0322(15) Uani 1 1 d . C . H57 H 0.7613 1.0091 0.2800 0.039 Uiso 1 1 calc R . . C58 C 0.6080(6) 1.0293(4) 0.3258(3) 0.0337(15) Uani 1 1 d . . . H58 H 0.6347 1.0950 0.3429 0.040 Uiso 1 1 calc R C . C59 C 0.4953(6) 0.9850(4) 0.3382(3) 0.0314(14) Uani 1 1 d . C . H59 H 0.4445 1.0196 0.3647 0.038 Uiso 1 1 calc R . . C60 C 0.4552(6) 0.8890(4) 0.3120(3) 0.0278(13) Uani 1 1 d . . . H60 H 0.3763 0.8590 0.3200 0.033 Uiso 1 1 calc R C . C61 C 0.4125(5) 0.6481(4) 0.4322(2) 0.0208(12) Uani 1 1 d . C . C62 C 0.4404(6) 0.6042(4) 0.4816(3) 0.0278(13) Uani 1 1 d . . . H62 H 0.4451 0.5379 0.4740 0.033 Uiso 1 1 calc R C . C63 C 0.4610(6) 0.6564(5) 0.5411(3) 0.0333(15) Uani 1 1 d . C . H63 H 0.4781 0.6257 0.5745 0.040 Uiso 1 1 calc R . . C64 C 0.4569(6) 0.7531(5) 0.5524(3) 0.0299(14) Uani 1 1 d . . . H64 H 0.4726 0.7891 0.5934 0.036 Uiso 1 1 calc R C . C65 C 0.4302(6) 0.7978(4) 0.5045(3) 0.0293(14) Uani 1 1 d . C . H65 H 0.4278 0.8645 0.5125 0.035 Uiso 1 1 calc R . . C66 C 0.4066(5) 0.7451(4) 0.4442(3) 0.0230(12) Uani 1 1 d . . . H66 H 0.3865 0.7758 0.4114 0.028 Uiso 1 1 calc R C . C67 C 0.3279(5) 0.4595(4) 0.3571(2) 0.0196(12) Uani 1 1 d . C . C68 C 0.3610(5) 0.3811(4) 0.3176(3) 0.0207(12) Uani 1 1 d . . . H68 H 0.4159 0.3912 0.2855 0.025 Uiso 1 1 calc R C . C69 C 0.3138(5) 0.2886(4) 0.3251(3) 0.0255(13) Uani 1 1 d . C . H69 H 0.3384 0.2356 0.2989 0.031 Uiso 1 1 calc R . . C70 C 0.2309(5) 0.2732(4) 0.3707(3) 0.0266(13) Uani 1 1 d . . . H70 H 0.2002 0.2097 0.3762 0.032 Uiso 1 1 calc R C . C71 C 0.1928(5) 0.3500(4) 0.4083(3) 0.0273(13) Uani 1 1 d . C . H71 H 0.1339 0.3390 0.4386 0.033 Uiso 1 1 calc R . . C72 C 0.2406(5) 0.4428(4) 0.4018(3) 0.0228(12) Uani 1 1 d . . . H72 H 0.2143 0.4954 0.4276 0.027 Uiso 1 1 calc R C . 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 Pt1 0.01923(11) 0.01897(12) 0.01571(11) 0.00368(8) 0.00156(8) 0.00369(8) Cl1 0.0236(7) 0.0435(9) 0.0322(8) 0.0202(7) 0.0070(6) 0.0048(6) Cl2 0.0242(7) 0.0285(8) 0.0264(7) 0.0062(6) -0.0022(6) 0.0064(6) P1 0.0220(7) 0.0172(7) 0.0148(7) 0.0024(6) 0.0006(6) 0.0038(6) P2 0.0220(7) 0.0194(7) 0.0156(7) 0.0040(6) 0.0005(6) 0.0031(6) N1 0.023(2) 0.018(2) 0.024(2) 0.007(2) 0.004(2) 0.0018(19) C1 0.019(3) 0.023(3) 0.029(3) 0.003(2) -0.003(2) 0.002(2) C2 0.022(3) 0.024(3) 0.025(3) 0.013(2) 0.005(2) 0.000(2) C3 0.035(4) 0.045(4) 0.025(3) 0.012(3) 0.011(3) 0.013(3) C4 0.052(5) 0.063(5) 0.033(4) 0.021(4) 0.018(3) 0.031(4) C5 0.066(5) 0.049(5) 0.035(4) 0.005(3) 0.011(4) 0.025(4) C6 0.067(5) 0.073(6) 0.046(5) 0.015(4) 0.003(4) 0.032(5) Se1 0.0675(9) 0.0560(8) 0.0288(5) 0.0049(4) 0.0156(4) 0.0322(7) Se1X 0.107(6) 0.079(5) 0.048(3) -0.022(3) -0.028(3) 0.029(5) C7 0.045(4) 0.058(5) 0.039(4) 0.001(4) -0.002(3) 0.022(4) C8 0.061(6) 0.066(6) 0.079(7) -0.003(5) -0.005(5) 0.008(5) C9 0.084(8) 0.109(10) 0.089(9) -0.015(7) -0.047(7) 0.019(7) C10 0.106(9) 0.084(8) 0.062(6) 0.002(6) -0.033(6) 0.046(7) C11 0.113(9) 0.055(6) 0.063(6) 0.004(5) 0.001(6) 0.036(6) C12 0.060(5) 0.038(4) 0.061(5) -0.010(4) -0.004(4) 0.019(4) C13 0.028(3) 0.015(3) 0.017(3) 0.005(2) 0.004(2) 0.000(2) C14 0.044(4) 0.027(3) 0.026(3) 0.005(3) -0.005(3) 0.005(3) C15 0.055(5) 0.028(4) 0.034(4) -0.004(3) -0.009(3) -0.001(3) C16 0.074(5) 0.022(3) 0.033(4) -0.002(3) 0.013(4) 0.005(3) C17 0.044(4) 0.030(4) 0.041(4) 0.010(3) 0.013(3) 0.013(3) C18 0.033(3) 0.026(3) 0.027(3) 0.005(3) 0.002(3) 0.006(3) C19 0.020(3) 0.024(3) 0.018(3) 0.004(2) 0.002(2) 0.004(2) C20 0.031(3) 0.027(3) 0.022(3) 0.004(3) 0.003(2) 0.005(3) C21 0.030(3) 0.034(4) 0.022(3) -0.004(3) 0.001(3) 0.007(3) C22 0.030(3) 0.051(4) 0.015(3) 0.005(3) 0.004(2) 0.008(3) C23 0.028(3) 0.037(4) 0.021(3) 0.014(3) 0.007(2) 0.008(3) C24 0.022(3) 0.023(3) 0.025(3) 0.006(2) 0.003(2) 0.004(2) C25 0.034(3) 0.025(3) 0.013(3) 0.005(2) 0.001(2) 0.009(3) C26 0.029(3) 0.028(3) 0.021(3) 0.003(3) 0.002(2) 0.004(3) C27 0.039(4) 0.036(4) 0.034(4) 0.000(3) -0.002(3) 0.003(3) C28 0.050(4) 0.043(4) 0.021(3) -0.005(3) 0.002(3) 0.012(3) C29 0.064(5) 0.042(4) 0.020(3) 0.003(3) 0.012(3) -0.001(4) C30 0.058(5) 0.031(4) 0.021(3) 0.005(3) 0.011(3) -0.004(3) C31 0.022(3) 0.023(3) 0.021(3) 0.009(2) 0.004(2) 0.000(2) C32 0.022(3) 0.027(3) 0.014(3) 0.005(2) 0.003(2) 0.002(2) C33 0.029(3) 0.021(3) 0.029(3) 0.003(3) 0.007(3) 0.002(2) C34 0.031(3) 0.027(3) 0.034(3) 0.012(3) 0.006(3) 0.008(3) C35 0.031(3) 0.032(4) 0.034(3) 0.014(3) -0.004(3) 0.005(3) C36 0.026(3) 0.026(3) 0.026(3) 0.007(3) -0.004(2) 0.000(2) Pt2 0.01805(11) 0.01749(11) 0.01465(11) 0.00330(8) 0.00020(8) 0.00297(8) Cl3 0.0233(7) 0.0336(8) 0.0239(7) 0.0127(6) -0.0005(6) 0.0073(6) Cl4 0.0220(7) 0.0247(7) 0.0230(7) 0.0053(6) 0.0040(5) 0.0042(6) P3 0.0210(7) 0.0178(7) 0.0158(7) 0.0036(6) 0.0019(6) 0.0030(6) P4 0.0181(7) 0.0172(7) 0.0151(7) 0.0038(5) 0.0012(5) 0.0038(6) N2 0.020(2) 0.019(2) 0.024(2) 0.005(2) 0.0009(19) 0.0061(19) C37 0.024(3) 0.011(3) 0.029(3) 0.011(2) 0.005(2) 0.005(2) C38 0.018(3) 0.023(3) 0.016(3) 0.004(2) 0.000(2) 0.005(2) C39 0.022(3) 0.025(3) 0.020(3) 0.005(2) 0.004(2) 0.006(2) C40 0.026(3) 0.034(4) 0.035(4) 0.008(3) -0.005(3) 0.003(3) C41 0.028(3) 0.036(4) 0.022(3) 0.000(3) -0.007(3) -0.001(3) C42 0.051(4) 0.036(4) 0.029(3) 0.006(3) -0.002(3) 0.013(3) Se2 0.0487(4) 0.0391(4) 0.0454(4) 0.0028(3) -0.0125(3) 0.0180(3) C43 0.029(3) 0.033(3) 0.026(3) 0.008(3) 0.003(3) 0.006(3) C44 0.047(4) 0.043(4) 0.045(4) 0.000(3) 0.011(3) 0.026(4) C45 0.057(5) 0.043(4) 0.041(4) 0.000(3) 0.017(4) 0.015(4) C46 0.051(4) 0.047(4) 0.029(4) 0.011(3) -0.001(3) 0.001(4) C47 0.054(5) 0.032(4) 0.050(4) 0.012(3) -0.011(4) 0.013(3) C48 0.036(4) 0.022(3) 0.037(4) 0.006(3) -0.005(3) 0.000(3) C49 0.023(3) 0.026(3) 0.022(3) 0.005(2) 0.005(2) 0.007(2) C50 0.036(4) 0.032(3) 0.027(3) 0.007(3) 0.002(3) 0.011(3) C51 0.042(4) 0.050(4) 0.028(3) 0.020(3) 0.000(3) 0.012(3) C52 0.037(4) 0.059(5) 0.021(3) 0.006(3) -0.005(3) 0.012(3) C53 0.035(4) 0.036(4) 0.027(3) -0.004(3) -0.001(3) 0.010(3) C54 0.029(3) 0.033(3) 0.022(3) 0.003(3) 0.000(2) 0.006(3) C55 0.025(3) 0.019(3) 0.018(3) 0.006(2) -0.002(2) 0.000(2) C56 0.032(3) 0.028(3) 0.026(3) 0.005(3) 0.004(3) 0.000(3) C57 0.031(3) 0.027(3) 0.035(4) 0.005(3) 0.005(3) -0.007(3) C58 0.040(4) 0.017(3) 0.039(4) 0.002(3) -0.002(3) -0.004(3) C59 0.038(4) 0.023(3) 0.032(3) 0.001(3) 0.007(3) 0.007(3) C60 0.030(3) 0.027(3) 0.027(3) 0.007(3) 0.006(3) 0.005(3) C61 0.020(3) 0.025(3) 0.018(3) 0.003(2) -0.002(2) 0.006(2) C62 0.039(4) 0.023(3) 0.022(3) 0.001(2) -0.006(3) 0.009(3) C63 0.043(4) 0.032(4) 0.025(3) 0.004(3) -0.010(3) 0.010(3) C64 0.032(3) 0.035(4) 0.020(3) -0.002(3) -0.005(3) 0.006(3) C65 0.034(3) 0.025(3) 0.028(3) -0.003(3) 0.005(3) 0.011(3) C66 0.026(3) 0.024(3) 0.021(3) 0.006(2) 0.000(2) 0.009(2) C67 0.017(3) 0.024(3) 0.019(3) 0.005(2) -0.003(2) 0.004(2) C68 0.018(3) 0.025(3) 0.020(3) 0.002(2) 0.000(2) 0.005(2) C69 0.021(3) 0.024(3) 0.031(3) 0.003(3) -0.003(2) 0.005(2) C70 0.025(3) 0.023(3) 0.031(3) 0.010(3) -0.008(3) -0.002(2) C71 0.023(3) 0.032(3) 0.029(3) 0.013(3) 0.001(2) 0.000(3) C72 0.023(3) 0.027(3) 0.019(3) 0.003(2) 0.004(2) 0.006(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Pt1 P1 2.2269(14) . ? Pt1 P2 2.2334(14) . ? Pt1 Cl1 2.3482(14) . ? Pt1 Cl2 2.3684(14) . ? P1 C19 1.816(5) . ? P1 C13 1.822(5) . ? P1 C1 1.837(6) . ? P2 C25 1.818(6) . ? P2 C31 1.823(6) . ? P2 C2 1.829(6) . ? N1 C1 1.437(7) . ? N1 C3 1.469(7) . ? N1 C2 1.473(7) . ? C3 C4 1.531(9) . ? C4 C5 1.538(11) . ? C5 C6 1.529(10) . ? C6 Se1X 1.623(10) . ? C6 Se1 1.949(8) . ? Se1 C7 1.936(8) . ? Se1X C7 2.000(9) . ? Se1X C12 2.369(11) . ? C7 C12 1.351(11) . ? C7 C8 1.391(12) . ? C8 C9 1.369(15) . ? C9 C10 1.384(16) . ? C10 C11 1.341(14) . ? C11 C12 1.380(12) . ? C13 C14 1.385(8) . ? C13 C18 1.397(8) . ? C14 C15 1.389(9) . ? C15 C16 1.380(11) . ? C16 C17 1.370(10) . ? C17 C18 1.388(9) . ? C19 C24 1.387(8) . ? C19 C20 1.401(8) . ? C20 C21 1.377(8) . ? C21 C22 1.389(9) . ? C22 C23 1.378(9) . ? C23 C24 1.387(8) . ? C25 C26 1.377(8) . ? C25 C30 1.403(8) . ? C26 C27 1.393(9) . ? C27 C28 1.392(9) . ? C28 C29 1.375(10) . ? C29 C30 1.394(9) . ? C31 C32 1.395(8) . ? C31 C36 1.396(8) . ? C32 C33 1.398(8) . ? C33 C34 1.380(9) . ? C34 C35 1.385(9) . ? C35 C36 1.375(8) . ? Pt2 P3 2.2269(14) . ? Pt2 P4 2.2305(14) . ? Pt2 Cl3 2.3604(13) . ? Pt2 Cl4 2.3708(13) . ? P3 C49 1.818(6) . ? P3 C55 1.822(6) . ? P3 C37 1.829(5) . ? P4 C61 1.819(6) . ? P4 C67 1.826(6) . ? P4 C38 1.836(5) . ? N2 C37 1.453(7) . ? N2 C38 1.465(7) . ? N2 C39 1.489(7) . ? C39 C40 1.522(8) . ? C40 C41 1.532(9) . ? C41 C42 1.519(9) . ? C42 Se2 1.951(7) . ? Se2 C43 1.910(6) . ? C43 C44 1.383(9) . ? C43 C48 1.390(9) . ? C44 C45 1.388(11) . ? C45 C46 1.368(10) . ? C46 C47 1.387(10) . ? C47 C48 1.381(9) . ? C49 C50 1.383(8) . ? C49 C54 1.399(8) . ? C50 C51 1.393(9) . ? C51 C52 1.380(10) . ? C52 C53 1.381(10) . ? C53 C54 1.390(8) . ? C55 C60 1.388(8) . ? C55 C56 1.401(8) . ? C56 C57 1.377(8) . ? C57 C58 1.385(9) . ? C58 C59 1.370(9) . ? C59 C60 1.397(8) . ? C61 C66 1.388(8) . ? C61 C62 1.400(8) . ? C62 C63 1.377(8) . ? C63 C64 1.378(9) . ? C64 C65 1.375(9) . ? C65 C66 1.395(8) . ? C67 C68 1.397(8) . ? C67 C72 1.408(7) . ? C68 C69 1.386(8) . ? C69 C70 1.387(8) . ? C70 C71 1.385(9) . ? C71 C72 1.386(8) . ? 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 P1 Pt1 P2 94.79(5) . . ? P1 Pt1 Cl1 86.03(5) . . ? P2 Pt1 Cl1 177.88(5) . . ? P1 Pt1 Cl2 172.75(5) . . ? P2 Pt1 Cl2 89.19(5) . . ? Cl1 Pt1 Cl2 89.80(5) . . ? C19 P1 C13 108.3(3) . . ? C19 P1 C1 103.0(3) . . ? C13 P1 C1 102.7(3) . . ? C19 P1 Pt1 114.54(18) . . ? C13 P1 Pt1 111.14(19) . . ? C1 P1 Pt1 116.2(2) . . ? C25 P2 C31 105.3(3) . . ? C25 P2 C2 103.7(3) . . ? C31 P2 C2 101.5(3) . . ? C25 P2 Pt1 111.0(2) . . ? C31 P2 Pt1 116.70(18) . . ? C2 P2 Pt1 117.18(18) . . ? C1 N1 C3 115.6(5) . . ? C1 N1 C2 111.0(4) . . ? C3 N1 C2 112.5(4) . . ? N1 C1 P1 109.5(4) . . ? N1 C2 P2 110.4(4) . . ? N1 C3 C4 111.9(5) . . ? C3 C4 C5 111.5(6) . . ? C6 C5 C4 116.7(7) . . ? C5 C6 Se1X 121.6(6) . . ? C5 C6 Se1 113.3(6) . . ? Se1X C6 Se1 38.3(4) . . ? C7 Se1 C6 99.3(3) . . ? C6 Se1X C7 109.1(5) . . ? C6 Se1X C12 119.7(5) . . ? C7 Se1X C12 34.8(3) . . ? C12 C7 C8 120.9(8) . . ? C12 C7 Se1 122.6(6) . . ? C8 C7 Se1 116.6(7) . . ? C12 C7 Se1X 87.7(6) . . ? C8 C7 Se1X 150.0(8) . . ? Se1 C7 Se1X 35.8(3) . . ? C9 C8 C7 118.5(10) . . ? C8 C9 C10 119.9(10) . . ? C11 C10 C9 120.9(10) . . ? C10 C11 C12 119.9(10) . . ? C7 C12 C11 119.9(9) . . ? C7 C12 Se1X 57.6(5) . . ? C11 C12 Se1X 174.1(6) . . ? C14 C13 C18 118.7(5) . . ? C14 C13 P1 120.5(5) . . ? C18 C13 P1 120.5(4) . . ? C13 C14 C15 120.3(6) . . ? C16 C15 C14 120.3(6) . . ? C17 C16 C15 119.9(6) . . ? C16 C17 C18 120.3(7) . . ? C17 C18 C13 120.3(6) . . ? C24 C19 C20 119.3(5) . . ? C24 C19 P1 123.0(4) . . ? C20 C19 P1 117.7(4) . . ? C21 C20 C19 119.9(6) . . ? C20 C21 C22 120.6(6) . . ? C23 C22 C21 119.5(5) . . ? C22 C23 C24 120.5(6) . . ? C19 C24 C23 120.1(5) . . ? C26 C25 C30 118.8(5) . . ? C26 C25 P2 121.5(4) . . ? C30 C25 P2 119.7(5) . . ? C25 C26 C27 121.3(6) . . ? C28 C27 C26 119.2(6) . . ? C29 C28 C27 120.4(6) . . ? C28 C29 C30 120.1(6) . . ? C29 C30 C25 120.2(6) . . ? C32 C31 C36 118.9(5) . . ? C32 C31 P2 120.0(4) . . ? C36 C31 P2 121.1(4) . . ? C31 C32 C33 119.8(5) . . ? C34 C33 C32 120.2(6) . . ? C33 C34 C35 120.2(6) . . ? C36 C35 C34 120.0(6) . . ? C35 C36 C31 121.0(6) . . ? P3 Pt2 P4 94.70(5) . . ? P3 Pt2 Cl3 86.96(5) . . ? P4 Pt2 Cl3 178.29(5) . . ? P3 Pt2 Cl4 172.08(5) . . ? P4 Pt2 Cl4 88.91(5) . . ? Cl3 Pt2 Cl4 89.50(5) . . ? C49 P3 C55 108.4(3) . . ? C49 P3 C37 102.5(3) . . ? C55 P3 C37 103.5(3) . . ? C49 P3 Pt2 113.54(19) . . ? C55 P3 Pt2 110.65(19) . . ? C37 P3 Pt2 117.32(18) . . ? C61 P4 C67 106.2(3) . . ? C61 P4 C38 102.0(2) . . ? C67 P4 C38 101.1(2) . . ? C61 P4 Pt2 111.96(19) . . ? C67 P4 Pt2 116.15(18) . . ? C38 P4 Pt2 117.71(18) . . ? C37 N2 C38 109.9(4) . . ? C37 N2 C39 111.6(4) . . ? C38 N2 C39 111.0(4) . . ? N2 C37 P3 111.6(4) . . ? N2 C38 P4 112.0(4) . . ? N2 C39 C40 113.9(5) . . ? C39 C40 C41 114.3(5) . . ? C42 C41 C40 112.6(5) . . ? C41 C42 Se2 114.9(5) . . ? C43 Se2 C42 102.3(3) . . ? C44 C43 C48 119.4(6) . . ? C44 C43 Se2 116.2(5) . . ? C48 C43 Se2 124.3(5) . . ? C43 C44 C45 120.7(7) . . ? C46 C45 C44 120.1(7) . . ? C45 C46 C47 119.3(7) . . ? C48 C47 C46 121.3(7) . . ? C47 C48 C43 119.1(6) . . ? C50 C49 C54 119.6(5) . . ? C50 C49 P3 123.4(5) . . ? C54 C49 P3 116.9(4) . . ? C49 C50 C51 119.5(6) . . ? C52 C51 C50 120.9(6) . . ? C51 C52 C53 119.8(6) . . ? C52 C53 C54 119.9(6) . . ? C53 C54 C49 120.2(6) . . ? C60 C55 C56 118.3(5) . . ? C60 C55 P3 120.5(4) . . ? C56 C55 P3 121.1(4) . . ? C57 C56 C55 120.6(6) . . ? C56 C57 C58 120.4(6) . . ? C59 C58 C57 120.0(6) . . ? C58 C59 C60 119.9(6) . . ? C55 C60 C59 120.8(6) . . ? C66 C61 C62 118.8(5) . . ? C66 C61 P4 120.6(4) . . ? C62 C61 P4 120.3(4) . . ? C63 C62 C61 120.5(6) . . ? C62 C63 C64 120.1(6) . . ? C65 C64 C63 120.3(6) . . ? C64 C65 C66 120.0(6) . . ? C61 C66 C65 120.1(5) . . ? C68 C67 C72 118.9(5) . . ? C68 C67 P4 120.8(4) . . ? C72 C67 P4 120.3(4) . . ? C69 C68 C67 120.2(5) . . ? C68 C69 C70 120.3(5) . . ? C71 C70 C69 120.3(5) . . ? C70 C71 C72 119.9(5) . . ? C71 C72 C67 120.3(5) . . ? 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 P2 Pt1 P1 C19 139.9(2) . . . . ? Cl1 Pt1 P1 C19 -42.1(2) . . . . ? Cl2 Pt1 P1 C19 -97.1(4) . . . . ? P2 Pt1 P1 C13 -96.98(19) . . . . ? Cl1 Pt1 P1 C13 81.06(19) . . . . ? Cl2 Pt1 P1 C13 26.1(5) . . . . ? P2 Pt1 P1 C1 19.9(2) . . . . ? Cl1 Pt1 P1 C1 -162.1(2) . . . . ? Cl2 Pt1 P1 C1 143.0(4) . . . . ? P1 Pt1 P2 C25 100.8(2) . . . . ? Cl1 Pt1 P2 C25 -11.8(15) . . . . ? Cl2 Pt1 P2 C25 -73.2(2) . . . . ? P1 Pt1 P2 C31 -138.6(2) . . . . ? Cl1 Pt1 P2 C31 108.8(15) . . . . ? Cl2 Pt1 P2 C31 47.4(2) . . . . ? P1 Pt1 P2 C2 -18.0(2) . . . . ? Cl1 Pt1 P2 C2 -130.6(14) . . . . ? Cl2 Pt1 P2 C2 168.0(2) . . . . ? C3 N1 C1 P1 -143.2(4) . . . . ? C2 N1 C1 P1 87.1(5) . . . . ? C19 P1 C1 N1 -177.5(4) . . . . ? C13 P1 C1 N1 70.0(4) . . . . ? Pt1 P1 C1 N1 -51.5(4) . . . . ? C1 N1 C2 P2 -84.1(5) . . . . ? C3 N1 C2 P2 144.6(4) . . . . ? C25 P2 C2 N1 -76.8(4) . . . . ? C31 P2 C2 N1 174.2(4) . . . . ? Pt1 P2 C2 N1 45.9(4) . . . . ? C1 N1 C3 C4 148.1(5) . . . . ? C2 N1 C3 C4 -82.9(6) . . . . ? N1 C3 C4 C5 -58.4(7) . . . . ? C3 C4 C5 C6 -176.1(6) . . . . ? C4 C5 C6 Se1X 103.8(9) . . . . ? C4 C5 C6 Se1 61.4(8) . . . . ? C5 C6 Se1 C7 47.1(7) . . . . ? Se1X C6 Se1 C7 -64.9(4) . . . . ? C5 C6 Se1X C7 -22.2(11) . . . . ? Se1 C6 Se1X C7 66.2(5) . . . . ? C5 C6 Se1X C12 14.3(12) . . . . ? Se1 C6 Se1X C12 102.7(6) . . . . ? C6 Se1 C7 C12 65.7(7) . . . . ? C6 Se1 C7 C8 -113.1(7) . . . . ? C6 Se1 C7 Se1X 51.1(4) . . . . ? C6 Se1X C7 C12 114.9(7) . . . . ? C6 Se1X C7 C8 -48.2(16) . . . . ? C12 Se1X C7 C8 -163.1(16) . . . . ? C6 Se1X C7 Se1 -77.4(6) . . . . ? C12 Se1X C7 Se1 167.7(6) . . . . ? C12 C7 C8 C9 2.4(14) . . . . ? Se1 C7 C8 C9 -178.8(8) . . . . ? Se1X C7 C8 C9 162.6(11) . . . . ? C7 C8 C9 C10 -0.1(17) . . . . ? C8 C9 C10 C11 -1.3(18) . . . . ? C9 C10 C11 C12 0.2(16) . . . . ? C8 C7 C12 C11 -3.5(12) . . . . ? Se1 C7 C12 C11 177.8(6) . . . . ? Se1X C7 C12 C11 -173.7(7) . . . . ? C8 C7 C12 Se1X 170.2(9) . . . . ? Se1 C7 C12 Se1X -8.5(4) . . . . ? C10 C11 C12 C7 2.1(14) . . . . ? C10 C11 C12 Se1X -61(8) . . . . ? C6 Se1X C12 C7 -80.7(8) . . . . ? C6 Se1X C12 C11 -14(8) . . . . ? C7 Se1X C12 C11 66(8) . . . . ? C19 P1 C13 C14 121.3(5) . . . . ? C1 P1 C13 C14 -130.3(5) . . . . ? Pt1 P1 C13 C14 -5.4(5) . . . . ? C19 P1 C13 C18 -64.9(5) . . . . ? C1 P1 C13 C18 43.6(5) . . . . ? Pt1 P1 C13 C18 168.5(4) . . . . ? C18 C13 C14 C15 -2.5(9) . . . . ? P1 C13 C14 C15 171.4(5) . . . . ? C13 C14 C15 C16 -0.3(10) . . . . ? C14 C15 C16 C17 3.4(11) . . . . ? C15 C16 C17 C18 -3.7(10) . . . . ? C16 C17 C18 C13 0.9(10) . . . . ? C14 C13 C18 C17 2.3(9) . . . . ? P1 C13 C18 C17 -171.7(5) . . . . ? C13 P1 C19 C24 -7.0(6) . . . . ? C1 P1 C19 C24 -115.3(5) . . . . ? Pt1 P1 C19 C24 117.6(4) . . . . ? C13 P1 C19 C20 173.3(4) . . . . ? C1 P1 C19 C20 65.1(5) . . . . ? Pt1 P1 C19 C20 -62.0(5) . . . . ? C24 C19 C20 C21 0.1(9) . . . . ? P1 C19 C20 C21 179.7(5) . . . . ? C19 C20 C21 C22 1.9(9) . . . . ? C20 C21 C22 C23 -2.6(9) . . . . ? C21 C22 C23 C24 1.5(9) . . . . ? C20 C19 C24 C23 -1.2(8) . . . . ? P1 C19 C24 C23 179.1(4) . . . . ? C22 C23 C24 C19 0.5(9) . . . . ? C31 P2 C25 C26 -129.5(5) . . . . ? C2 P2 C25 C26 124.3(5) . . . . ? Pt1 P2 C25 C26 -2.3(6) . . . . ? C31 P2 C25 C30 53.4(6) . . . . ? C2 P2 C25 C30 -52.8(6) . . . . ? Pt1 P2 C25 C30 -179.4(5) . . . . ? C30 C25 C26 C27 0.1(9) . . . . ? P2 C25 C26 C27 -177.1(5) . . . . ? C25 C26 C27 C28 -1.5(10) . . . . ? C26 C27 C28 C29 1.6(11) . . . . ? C27 C28 C29 C30 -0.3(12) . . . . ? C28 C29 C30 C25 -1.3(12) . . . . ? C26 C25 C30 C29 1.3(10) . . . . ? P2 C25 C30 C29 178.5(6) . . . . ? C25 P2 C31 C32 -146.2(4) . . . . ? C2 P2 C31 C32 -38.4(5) . . . . ? Pt1 P2 C31 C32 90.2(4) . . . . ? C25 P2 C31 C36 31.7(5) . . . . ? C2 P2 C31 C36 139.5(5) . . . . ? Pt1 P2 C31 C36 -91.9(5) . . . . ? C36 C31 C32 C33 -0.7(8) . . . . ? P2 C31 C32 C33 177.3(4) . . . . ? C31 C32 C33 C34 0.7(8) . . . . ? C32 C33 C34 C35 0.2(9) . . . . ? C33 C34 C35 C36 -1.2(9) . . . . ? C34 C35 C36 C31 1.2(9) . . . . ? C32 C31 C36 C35 -0.3(9) . . . . ? P2 C31 C36 C35 -178.2(5) . . . . ? P4 Pt2 P3 C49 134.2(2) . . . . ? Cl3 Pt2 P3 C49 -45.4(2) . . . . ? Cl4 Pt2 P3 C49 -108.9(4) . . . . ? P4 Pt2 P3 C55 -103.62(19) . . . . ? Cl3 Pt2 P3 C55 76.79(19) . . . . ? Cl4 Pt2 P3 C55 13.2(4) . . . . ? P4 Pt2 P3 C37 14.8(2) . . . . ? Cl3 Pt2 P3 C37 -164.8(2) . . . . ? Cl4 Pt2 P3 C37 131.7(4) . . . . ? P3 Pt2 P4 C61 104.1(2) . . . . ? Cl3 Pt2 P4 C61 -89.7(18) . . . . ? Cl4 Pt2 P4 C61 -68.9(2) . . . . ? P3 Pt2 P4 C67 -133.6(2) . . . . ? Cl3 Pt2 P4 C67 32.6(18) . . . . ? Cl4 Pt2 P4 C67 53.4(2) . . . . ? P3 Pt2 P4 C38 -13.6(2) . . . . ? Cl3 Pt2 P4 C38 152.6(17) . . . . ? Cl4 Pt2 P4 C38 173.5(2) . . . . ? C38 N2 C37 P3 84.3(4) . . . . ? C39 N2 C37 P3 -152.1(4) . . . . ? C49 P3 C37 N2 -172.6(4) . . . . ? C55 P3 C37 N2 74.6(4) . . . . ? Pt2 P3 C37 N2 -47.6(4) . . . . ? C37 N2 C38 P4 -82.3(5) . . . . ? C39 N2 C38 P4 153.7(4) . . . . ? C61 P4 C38 N2 -78.7(4) . . . . ? C67 P4 C38 N2 171.8(4) . . . . ? Pt2 P4 C38 N2 44.2(4) . . . . ? C37 N2 C39 C40 166.5(5) . . . . ? C38 N2 C39 C40 -70.5(6) . . . . ? N2 C39 C40 C41 -51.3(7) . . . . ? C39 C40 C41 C42 -60.7(7) . . . . ? C40 C41 C42 Se2 178.4(4) . . . . ? C41 C42 Se2 C43 81.7(5) . . . . ? C42 Se2 C43 C44 173.7(5) . . . . ? C42 Se2 C43 C48 -5.8(6) . . . . ? C48 C43 C44 C45 -2.4(10) . . . . ? Se2 C43 C44 C45 178.1(6) . . . . ? C43 C44 C45 C46 0.3(11) . . . . ? C44 C45 C46 C47 1.9(11) . . . . ? C45 C46 C47 C48 -1.9(11) . . . . ? C46 C47 C48 C43 -0.2(11) . . . . ? C44 C43 C48 C47 2.3(10) . . . . ? Se2 C43 C48 C47 -178.2(5) . . . . ? C55 P3 C49 C50 -6.0(6) . . . . ? C37 P3 C49 C50 -115.1(5) . . . . ? Pt2 P3 C49 C50 117.4(5) . . . . ? C55 P3 C49 C54 176.0(4) . . . . ? C37 P3 C49 C54 66.9(5) . . . . ? Pt2 P3 C49 C54 -60.6(5) . . . . ? C54 C49 C50 C51 -1.0(9) . . . . ? P3 C49 C50 C51 -178.9(5) . . . . ? C49 C50 C51 C52 0.7(10) . . . . ? C50 C51 C52 C53 -0.6(10) . . . . ? C51 C52 C53 C54 0.7(10) . . . . ? C52 C53 C54 C49 -0.9(9) . . . . ? C50 C49 C54 C53 1.1(9) . . . . ? P3 C49 C54 C53 179.2(5) . . . . ? C49 P3 C55 C60 116.6(5) . . . . ? C37 P3 C55 C60 -135.1(5) . . . . ? Pt2 P3 C55 C60 -8.5(5) . . . . ? C49 P3 C55 C56 -66.2(5) . . . . ? C37 P3 C55 C56 42.1(5) . . . . ? Pt2 P3 C55 C56 168.6(4) . . . . ? C60 C55 C56 C57 0.6(9) . . . . ? P3 C55 C56 C57 -176.6(5) . . . . ? C55 C56 C57 C58 -0.4(10) . . . . ? C56 C57 C58 C59 0.7(10) . . . . ? C57 C58 C59 C60 -1.3(10) . . . . ? C56 C55 C60 C59 -1.2(9) . . . . ? P3 C55 C60 C59 176.0(5) . . . . ? C58 C59 C60 C55 1.5(9) . . . . ? C67 P4 C61 C66 -148.6(5) . . . . ? C38 P4 C61 C66 105.9(5) . . . . ? Pt2 P4 C61 C66 -20.9(5) . . . . ? C67 P4 C61 C62 37.6(5) . . . . ? C38 P4 C61 C62 -67.9(5) . . . . ? Pt2 P4 C61 C62 165.4(4) . . . . ? C66 C61 C62 C63 0.3(9) . . . . ? P4 C61 C62 C63 174.1(5) . . . . ? C61 C62 C63 C64 -1.4(10) . . . . ? C62 C63 C64 C65 1.1(10) . . . . ? C63 C64 C65 C66 0.3(10) . . . . ? C62 C61 C66 C65 1.1(9) . . . . ? P4 C61 C66 C65 -172.8(4) . . . . ? C64 C65 C66 C61 -1.4(9) . . . . ? C61 P4 C67 C68 -144.0(4) . . . . ? C38 P4 C67 C68 -37.9(5) . . . . ? Pt2 P4 C67 C68 90.7(4) . . . . ? C61 P4 C67 C72 34.1(5) . . . . ? C38 P4 C67 C72 140.3(4) . . . . ? Pt2 P4 C67 C72 -91.1(4) . . . . ? C72 C67 C68 C69 -3.9(8) . . . . ? P4 C67 C68 C69 174.3(4) . . . . ? C67 C68 C69 C70 1.8(8) . . . . ? C68 C69 C70 C71 1.3(8) . . . . ? C69 C70 C71 C72 -2.2(9) . . . . ? C70 C71 C72 C67 0.0(9) . . . . ? C68 C67 C72 C71 3.1(8) . . . . ? P4 C67 C72 C71 -175.2(4) . . . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 2.665 _refine_diff_density_min -0.972 _refine_diff_density_rms 0.129 #===END data_3c.CHCl3 _database_code_CSD 190643 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H36 Cl5 N P2 Pd Se' _chemical_formula_weight 907.21 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.6694(10) _cell_length_b 11.6913(8) _cell_length_c 22.9159(16) _cell_angle_alpha 90.00 _cell_angle_beta 102.898(2) _cell_angle_gamma 90.00 _cell_volume 3831.0(5) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7241 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 28.17 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.573 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1816 _exptl_absorpt_coefficient_mu 1.894 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.752 _exptl_absorpt_correction_T_max 0.863 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 29211 _diffrn_reflns_av_R_equivalents 0.0535 _diffrn_reflns_av_sigmaI/netI 0.0538 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.82 _diffrn_reflns_theta_max 26.00 _reflns_number_total 7530 _reflns_number_gt 5274 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+34.5612P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7530 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0909 _refine_ls_R_factor_gt 0.0534 _refine_ls_wR_factor_ref 0.1554 _refine_ls_wR_factor_gt 0.1306 _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_restrained_S_all 1.073 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.36628(3) -0.00250(4) 0.20937(2) 0.01642(13) Uani 1 1 d . . . Cl1 Cl 0.34827(12) -0.11115(14) 0.12083(7) 0.0266(4) Uani 1 1 d . . . Cl2 Cl 0.36180(12) -0.17221(14) 0.26520(7) 0.0238(4) Uani 1 1 d . . . P1 P 0.34319(11) 0.15720(14) 0.15354(7) 0.0166(3) Uani 1 1 d . . . P2 P 0.38855(11) 0.09733(14) 0.29486(7) 0.0167(3) Uani 1 1 d . . . C1 C 0.3859(5) 0.2927(5) 0.1892(3) 0.0179(13) Uani 1 1 d . . . H1A H 0.4550 0.2937 0.1970 0.021 Uiso 1 1 calc R . . H1B H 0.3622 0.3562 0.1614 0.021 Uiso 1 1 calc R . . C2 C 0.4191(5) 0.2499(5) 0.2938(3) 0.0203(14) Uani 1 1 d . . . H2A H 0.4163 0.2848 0.3327 0.024 Uiso 1 1 calc R . . H2B H 0.4840 0.2572 0.2885 0.024 Uiso 1 1 calc R . . N1 N 0.3565(4) 0.3114(4) 0.2461(2) 0.0174(11) Uani 1 1 d . . . C3 C 0.3560(5) 0.4351(5) 0.2593(3) 0.0226(14) Uani 1 1 d . . . H3A H 0.3219 0.4758 0.2231 0.027 Uiso 1 1 calc R . . H3B H 0.4212 0.4635 0.2687 0.027 Uiso 1 1 calc R . . C4 C 0.3104(5) 0.4633(6) 0.3116(3) 0.0247(15) Uani 1 1 d . . . H4A H 0.3482 0.4286 0.3486 0.030 Uiso 1 1 calc R . . H4B H 0.3113 0.5472 0.3173 0.030 Uiso 1 1 calc R . . C5 C 0.2104(5) 0.4211(7) 0.3026(3) 0.0326(17) Uani 1 1 d . . . H5A H 0.2079 0.3397 0.2906 0.039 Uiso 1 1 calc R . . H5B H 0.1705 0.4648 0.2696 0.039 Uiso 1 1 calc R . . Se1 Se 0.15909(6) 0.43626(7) 0.37457(4) 0.0382(2) Uani 1 1 d . . . C6 C 0.1893(5) 0.5921(6) 0.3961(3) 0.0288(16) Uani 1 1 d . . . C7 C 0.2185(5) 0.6170(6) 0.4562(3) 0.0297(16) Uani 1 1 d . . . H7 H 0.2259 0.5572 0.4850 0.036 Uiso 1 1 calc R . . C8 C 0.2373(5) 0.7299(7) 0.4748(3) 0.0325(17) Uani 1 1 d . . . H8 H 0.2550 0.7471 0.5163 0.039 Uiso 1 1 calc R . . C9 C 0.2301(5) 0.8165(6) 0.4332(4) 0.0339(18) Uani 1 1 d . . . H9 H 0.2438 0.8931 0.4461 0.041 Uiso 1 1 calc R . . C10 C 0.2029(6) 0.7915(6) 0.3724(4) 0.0377(19) Uani 1 1 d . . . H10 H 0.1996 0.8507 0.3436 0.045 Uiso 1 1 calc R . . C11 C 0.1804(6) 0.6797(6) 0.3540(3) 0.0330(17) Uani 1 1 d . . . H11 H 0.1590 0.6630 0.3126 0.040 Uiso 1 1 calc R . . C12 C 0.2189(4) 0.1785(6) 0.1245(3) 0.0218(14) Uani 1 1 d . . . C13 C 0.1613(5) 0.0878(7) 0.1022(4) 0.042(2) Uani 1 1 d . . . H13 H 0.1874 0.0137 0.1012 0.051 Uiso 1 1 calc R . . C14 C 0.0665(6) 0.1031(8) 0.0813(5) 0.053(3) Uani 1 1 d . . . H14 H 0.0282 0.0395 0.0660 0.063 Uiso 1 1 calc R . . C15 C 0.0272(6) 0.2072(9) 0.0825(5) 0.063(3) Uani 1 1 d . . . H15 H -0.0378 0.2181 0.0663 0.076 Uiso 1 1 calc R . . C16 C 0.0823(7) 0.2966(10) 0.1072(8) 0.112(6) Uani 1 1 d . . . H16 H 0.0548 0.3690 0.1109 0.134 Uiso 1 1 calc R . . C17 C 0.1773(7) 0.2830(9) 0.1269(6) 0.080(4) Uani 1 1 d . . . H17 H 0.2147 0.3471 0.1426 0.096 Uiso 1 1 calc R . . C18 C 0.4000(4) 0.1533(5) 0.0916(3) 0.0189(13) Uani 1 1 d . . . C19 C 0.3512(5) 0.1522(6) 0.0321(3) 0.0253(15) Uani 1 1 d . . . H19 H 0.2848 0.1554 0.0225 0.030 Uiso 1 1 calc R . . C20 C 0.4004(6) 0.1462(6) -0.0132(3) 0.0333(18) Uani 1 1 d . . . H20 H 0.3672 0.1447 -0.0539 0.040 Uiso 1 1 calc R . . C21 C 0.4961(6) 0.1426(6) 0.0000(4) 0.0349(18) Uani 1 1 d . . . H21 H 0.5288 0.1398 -0.0314 0.042 Uiso 1 1 calc R . . C22 C 0.5452(5) 0.1431(6) 0.0592(4) 0.0319(17) Uani 1 1 d . . . H22 H 0.6116 0.1399 0.0684 0.038 Uiso 1 1 calc R . . C23 C 0.4977(5) 0.1483(6) 0.1047(3) 0.0245(15) Uani 1 1 d . . . H23 H 0.5315 0.1485 0.1452 0.029 Uiso 1 1 calc R . . C24 C 0.2815(5) 0.0993(5) 0.3225(3) 0.0204(14) Uani 1 1 d . . . C25 C 0.1966(5) 0.0775(6) 0.2833(3) 0.0287(16) Uani 1 1 d . . . H25 H 0.1953 0.0564 0.2430 0.034 Uiso 1 1 calc R . . C26 C 0.1138(5) 0.0865(7) 0.3026(4) 0.041(2) Uani 1 1 d . . . H26 H 0.0557 0.0715 0.2756 0.049 Uiso 1 1 calc R . . C27 C 0.1157(6) 0.1175(7) 0.3611(4) 0.040(2) Uani 1 1 d . . . H27 H 0.0590 0.1236 0.3744 0.048 Uiso 1 1 calc R . . C28 C 0.1995(6) 0.1394(7) 0.3999(4) 0.0365(19) Uani 1 1 d . . . H28 H 0.2005 0.1604 0.4401 0.044 Uiso 1 1 calc R . . C29 C 0.2821(5) 0.1312(6) 0.3813(3) 0.0278(16) Uani 1 1 d . . . H29 H 0.3397 0.1473 0.4085 0.033 Uiso 1 1 calc R . . C30 C 0.4817(4) 0.0452(5) 0.3551(3) 0.0193(13) Uani 1 1 d . . . C31 C 0.5724(5) 0.0886(6) 0.3618(3) 0.0225(14) Uani 1 1 d . . . H31 H 0.5853 0.1434 0.3341 0.027 Uiso 1 1 calc R . . C32 C 0.6437(5) 0.0518(6) 0.4087(3) 0.0306(17) Uani 1 1 d . . . H32 H 0.7053 0.0806 0.4126 0.037 Uiso 1 1 calc R . . C33 C 0.6252(6) -0.0262(6) 0.4495(3) 0.0328(18) Uani 1 1 d . . . H33 H 0.6737 -0.0496 0.4821 0.039 Uiso 1 1 calc R . . C34 C 0.5353(5) -0.0709(6) 0.4431(3) 0.0282(16) Uani 1 1 d . . . H34 H 0.5229 -0.1249 0.4713 0.034 Uiso 1 1 calc R . . C35 C 0.4638(5) -0.0367(6) 0.3958(3) 0.0239(15) Uani 1 1 d . . . H35 H 0.4031 -0.0688 0.3909 0.029 Uiso 1 1 calc R . . C36 C 0.1457(7) 0.7565(9) 0.1551(5) 0.057(3) Uani 1 1 d . . . H36 H 0.2099 0.7893 0.1603 0.069 Uiso 1 1 calc R . . Cl3 Cl 0.0861(2) 0.7780(3) 0.08045(13) 0.0740(8) Uani 1 1 d . . . Cl4 Cl 0.1561(2) 0.6119(3) 0.17152(15) 0.0779(9) Uani 1 1 d . . . Cl5 Cl 0.0884(2) 0.8280(3) 0.20334(14) 0.0726(8) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.0185(2) 0.0149(2) 0.0156(2) 0.0003(2) 0.00332(17) -0.0002(2) Cl1 0.0391(10) 0.0206(8) 0.0205(8) -0.0034(7) 0.0073(7) -0.0024(7) Cl2 0.0276(9) 0.0188(8) 0.0243(8) 0.0042(7) 0.0041(7) -0.0011(7) P1 0.0172(8) 0.0164(8) 0.0158(8) 0.0022(6) 0.0032(6) 0.0010(6) P2 0.0194(8) 0.0148(8) 0.0160(8) 0.0019(6) 0.0040(7) 0.0003(6) C1 0.023(3) 0.014(3) 0.016(3) 0.000(3) 0.003(3) -0.001(3) C2 0.026(4) 0.017(3) 0.018(3) 0.002(3) 0.004(3) -0.001(3) N1 0.021(3) 0.014(3) 0.017(3) 0.003(2) 0.003(2) 0.003(2) C3 0.030(4) 0.014(3) 0.022(3) 0.001(3) 0.004(3) 0.002(3) C4 0.033(4) 0.019(3) 0.023(3) 0.000(3) 0.008(3) 0.002(3) C5 0.038(4) 0.028(4) 0.035(4) -0.009(3) 0.014(3) -0.004(3) Se1 0.0453(5) 0.0239(4) 0.0540(5) -0.0053(4) 0.0295(4) -0.0039(3) C6 0.031(4) 0.019(3) 0.041(4) 0.001(3) 0.018(3) 0.007(3) C7 0.029(4) 0.031(4) 0.031(4) 0.008(3) 0.013(3) 0.008(3) C8 0.026(4) 0.040(4) 0.031(4) -0.006(4) 0.007(3) 0.004(3) C9 0.039(4) 0.023(4) 0.043(5) -0.003(3) 0.016(4) 0.001(3) C10 0.059(5) 0.022(4) 0.036(4) 0.009(3) 0.019(4) 0.004(4) C11 0.043(5) 0.030(4) 0.028(4) -0.003(3) 0.011(3) 0.004(3) C12 0.014(3) 0.030(4) 0.020(3) 0.002(3) 0.000(3) 0.003(3) C13 0.028(4) 0.033(4) 0.061(6) 0.003(4) -0.001(4) -0.002(3) C14 0.031(5) 0.044(5) 0.075(7) 0.004(5) -0.006(4) -0.016(4) C15 0.020(4) 0.069(7) 0.092(8) -0.006(6) -0.006(5) 0.009(4) C16 0.037(6) 0.057(7) 0.212(17) -0.036(9) -0.032(8) 0.024(5) C17 0.033(5) 0.042(6) 0.144(12) -0.027(7) -0.026(6) 0.009(4) C18 0.023(3) 0.014(3) 0.020(3) 0.000(3) 0.004(3) 0.000(3) C19 0.034(4) 0.018(3) 0.024(4) 0.001(3) 0.006(3) 0.000(3) C20 0.059(5) 0.025(4) 0.017(3) -0.003(3) 0.009(3) -0.007(4) C21 0.057(5) 0.024(4) 0.033(4) 0.000(3) 0.030(4) 0.000(4) C22 0.033(4) 0.027(4) 0.042(5) 0.003(3) 0.021(3) 0.006(3) C23 0.026(4) 0.026(4) 0.022(3) 0.000(3) 0.007(3) 0.004(3) C24 0.025(3) 0.014(3) 0.024(3) 0.005(3) 0.010(3) 0.004(3) C25 0.025(4) 0.026(4) 0.035(4) 0.002(3) 0.006(3) -0.002(3) C26 0.023(4) 0.041(5) 0.057(6) 0.008(4) 0.007(4) 0.003(3) C27 0.030(4) 0.043(5) 0.054(5) 0.017(4) 0.022(4) 0.009(4) C28 0.047(5) 0.035(4) 0.036(4) 0.012(4) 0.026(4) 0.013(4) C29 0.033(4) 0.020(3) 0.031(4) 0.005(3) 0.007(3) 0.006(3) C30 0.023(3) 0.017(3) 0.018(3) -0.001(3) 0.005(3) 0.004(3) C31 0.025(4) 0.018(3) 0.024(4) -0.001(3) 0.004(3) 0.002(3) C32 0.025(4) 0.024(4) 0.036(4) -0.006(3) -0.006(3) 0.004(3) C33 0.048(5) 0.023(4) 0.020(4) -0.004(3) -0.006(3) 0.008(3) C34 0.050(5) 0.019(3) 0.013(3) 0.003(3) 0.002(3) 0.008(3) C35 0.033(4) 0.017(3) 0.023(4) -0.002(3) 0.010(3) 0.001(3) C36 0.041(5) 0.054(6) 0.076(7) 0.007(5) 0.012(5) -0.007(5) Cl3 0.081(2) 0.084(2) 0.0564(16) 0.0115(15) 0.0133(14) -0.0156(16) Cl4 0.0758(19) 0.0564(16) 0.101(2) 0.0167(16) 0.0175(17) 0.0161(14) Cl5 0.0657(17) 0.0736(19) 0.0745(19) -0.0104(15) 0.0074(14) 0.0041(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 P2 2.2409(17) . ? Pd1 P1 2.2459(17) . ? Pd1 Cl1 2.3580(17) . ? Pd1 Cl2 2.3697(16) . ? P1 C18 1.801(7) . ? P1 C12 1.813(6) . ? P1 C1 1.827(6) . ? P2 C30 1.818(7) . ? P2 C24 1.820(6) . ? P2 C2 1.840(6) . ? C1 N1 1.478(8) . ? C2 N1 1.452(8) . ? N1 C3 1.478(8) . ? C3 C4 1.533(9) . ? C4 C5 1.518(10) . ? C5 Se1 1.967(7) . ? Se1 C6 1.914(7) . ? C6 C7 1.381(10) . ? C6 C11 1.393(10) . ? C7 C8 1.395(11) . ? C8 C9 1.379(11) . ? C9 C10 1.393(11) . ? C10 C11 1.391(11) . ? C12 C17 1.373(11) . ? C12 C13 1.381(10) . ? C13 C14 1.377(11) . ? C14 C15 1.349(14) . ? C15 C16 1.365(15) . ? C16 C17 1.374(13) . ? C18 C19 1.390(9) . ? C18 C23 1.397(9) . ? C19 C20 1.394(10) . ? C20 C21 1.368(11) . ? C21 C22 1.388(11) . ? C22 C23 1.378(10) . ? C24 C25 1.387(10) . ? C24 C29 1.396(10) . ? C25 C26 1.387(10) . ? C26 C27 1.384(12) . ? C27 C28 1.371(12) . ? C28 C29 1.375(10) . ? C30 C31 1.400(9) . ? C30 C35 1.401(9) . ? C31 C32 1.390(9) . ? C32 C33 1.377(11) . ? C33 C34 1.396(11) . ? C34 C35 1.388(10) . ? C36 Cl4 1.732(10) . ? C36 Cl5 1.744(11) . ? C36 Cl3 1.756(11) . ? 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 P2 Pd1 P1 92.24(6) . . ? P2 Pd1 Cl1 177.83(7) . . ? P1 Pd1 Cl1 89.09(6) . . ? P2 Pd1 Cl2 88.87(6) . . ? P1 Pd1 Cl2 169.99(6) . . ? Cl1 Pd1 Cl2 90.13(6) . . ? C18 P1 C12 108.6(3) . . ? C18 P1 C1 101.6(3) . . ? C12 P1 C1 105.2(3) . . ? C18 P1 Pd1 113.0(2) . . ? C12 P1 Pd1 109.6(2) . . ? C1 P1 Pd1 118.2(2) . . ? C30 P2 C24 107.5(3) . . ? C30 P2 C2 101.0(3) . . ? C24 P2 C2 102.9(3) . . ? C30 P2 Pd1 115.3(2) . . ? C24 P2 Pd1 110.0(2) . . ? C2 P2 Pd1 118.8(2) . . ? N1 C1 P1 112.6(4) . . ? N1 C2 P2 112.0(4) . . ? C2 N1 C3 111.2(5) . . ? C2 N1 C1 109.4(5) . . ? C3 N1 C1 109.9(5) . . ? N1 C3 C4 113.2(5) . . ? C5 C4 C3 113.7(6) . . ? C4 C5 Se1 113.4(5) . . ? C6 Se1 C5 101.0(3) . . ? C7 C6 C11 119.8(7) . . ? C7 C6 Se1 117.4(5) . . ? C11 C6 Se1 122.8(6) . . ? C6 C7 C8 120.0(7) . . ? C9 C8 C7 120.3(7) . . ? C8 C9 C10 119.9(7) . . ? C11 C10 C9 119.8(7) . . ? C10 C11 C6 120.1(7) . . ? C17 C12 C13 117.2(7) . . ? C17 C12 P1 121.8(6) . . ? C13 C12 P1 120.9(6) . . ? C14 C13 C12 121.1(8) . . ? C15 C14 C13 120.9(8) . . ? C14 C15 C16 118.8(8) . . ? C15 C16 C17 120.8(10) . . ? C12 C17 C16 121.1(9) . . ? C19 C18 C23 119.3(6) . . ? C19 C18 P1 123.0(5) . . ? C23 C18 P1 117.6(5) . . ? C18 C19 C20 119.5(7) . . ? C21 C20 C19 120.8(7) . . ? C20 C21 C22 120.0(7) . . ? C23 C22 C21 120.0(7) . . ? C22 C23 C18 120.4(7) . . ? C25 C24 C29 119.2(6) . . ? C25 C24 P2 119.4(5) . . ? C29 C24 P2 121.3(5) . . ? C24 C25 C26 120.2(7) . . ? C27 C26 C25 120.0(8) . . ? C28 C27 C26 119.9(7) . . ? C27 C28 C29 120.7(8) . . ? C28 C29 C24 120.1(7) . . ? C31 C30 C35 119.3(6) . . ? C31 C30 P2 119.8(5) . . ? C35 C30 P2 120.9(5) . . ? C32 C31 C30 120.3(7) . . ? C33 C32 C31 120.1(7) . . ? C32 C33 C34 120.1(7) . . ? C35 C34 C33 120.3(7) . . ? C34 C35 C30 119.7(7) . . ? Cl4 C36 Cl5 111.2(6) . . ? Cl4 C36 Cl3 110.6(6) . . ? Cl5 C36 Cl3 110.1(5) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.800 _refine_diff_density_min -1.245 _refine_diff_density_rms 0.152 #===END data_4b _database_code_CSD 190644 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H28 Cl2 N P Pt Se' _chemical_formula_weight 766.44 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.9268(7) _cell_length_b 10.3898(4) _cell_length_c 26.4969(10) _cell_angle_alpha 90.00 _cell_angle_beta 92.509(2) _cell_angle_gamma 90.00 _cell_volume 5480.5(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 19417 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 28.65 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.858 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2960 _exptl_absorpt_coefficient_mu 6.721 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.230 _exptl_absorpt_correction_T_max 0.553 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 47536 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_sigmaI/netI 0.0340 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 29.13 _reflns_number_total 13305 _reflns_number_gt 10564 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0218P)^2^+5.4607P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13305 _refine_ls_number_parameters 631 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0250 _refine_ls_wR_factor_ref 0.0573 _refine_ls_wR_factor_gt 0.0514 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_restrained_S_all 1.027 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.524775(6) 0.395570(11) 0.364786(4) 0.01754(3) Uani 1 1 d . . . Cl1 Cl 0.60064(5) 0.52493(8) 0.40801(3) 0.02647(18) Uani 1 1 d . . . Cl2 Cl 0.52719(5) 0.54429(8) 0.29708(3) 0.0300(2) Uani 1 1 d . . . P1 P 0.51808(4) 0.25542(8) 0.42710(3) 0.01793(17) Uani 1 1 d . . . C1 C 0.43279(17) 0.2435(3) 0.44814(11) 0.0207(7) Uani 1 1 d . . . C2 C 0.40230(18) 0.3562(3) 0.46418(12) 0.0236(7) Uani 1 1 d . . . H2 H 0.4254 0.4359 0.4623 0.028 Uiso 1 1 calc R . . C3 C 0.33834(18) 0.3524(4) 0.48290(12) 0.0270(8) Uani 1 1 d . . . H3 H 0.3179 0.4291 0.4943 0.032 Uiso 1 1 calc R . . C4 C 0.30463(19) 0.2366(4) 0.48493(13) 0.0303(8) Uani 1 1 d . . . H4 H 0.2610 0.2336 0.4981 0.036 Uiso 1 1 calc R . . C5 C 0.33396(19) 0.1246(3) 0.46795(13) 0.0289(8) Uani 1 1 d . . . H5 H 0.3100 0.0457 0.4686 0.035 Uiso 1 1 calc R . . C6 C 0.39826(18) 0.1278(3) 0.45002(12) 0.0246(7) Uani 1 1 d . . . H6 H 0.4187 0.0507 0.4390 0.030 Uiso 1 1 calc R . . C7 C 0.57057(17) 0.2704(3) 0.48481(12) 0.0213(7) Uani 1 1 d . . . C8 C 0.54230(19) 0.2780(3) 0.53187(12) 0.0275(8) Uani 1 1 d . . . H8 H 0.4949 0.2786 0.5341 0.033 Uiso 1 1 calc R . . C9 C 0.5834(2) 0.2846(4) 0.57567(13) 0.0351(9) Uani 1 1 d . . . H9 H 0.5640 0.2912 0.6077 0.042 Uiso 1 1 calc R . . C10 C 0.6523(2) 0.2816(4) 0.57262(14) 0.0353(9) Uani 1 1 d . . . H10 H 0.6803 0.2840 0.6025 0.042 Uiso 1 1 calc R . . C11 C 0.6806(2) 0.2752(4) 0.52578(15) 0.0349(9) Uani 1 1 d . . . H11 H 0.7281 0.2741 0.5238 0.042 Uiso 1 1 calc R . . C12 C 0.64019(19) 0.2704(3) 0.48196(13) 0.0286(8) Uani 1 1 d . . . H12 H 0.6599 0.2671 0.4500 0.034 Uiso 1 1 calc R . . C13 C 0.53587(17) 0.0988(3) 0.40115(12) 0.0204(7) Uani 1 1 d . . . C14 C 0.57551(17) 0.0078(3) 0.42633(12) 0.0225(7) Uani 1 1 d . . . H14 H 0.5953 0.0276 0.4587 0.027 Uiso 1 1 calc R . . C15 C 0.58686(18) -0.1123(3) 0.40507(14) 0.0265(8) Uani 1 1 d . . . H15 H 0.6152 -0.1726 0.4225 0.032 Uiso 1 1 calc R . . C16 C 0.55700(19) -0.1440(3) 0.35868(13) 0.0284(8) Uani 1 1 d . . . H16 H 0.5644 -0.2261 0.3442 0.034 Uiso 1 1 calc R . . C17 C 0.51597(18) -0.0543(3) 0.33338(12) 0.0234(7) Uani 1 1 d . . . H17 H 0.4941 -0.0772 0.3021 0.028 Uiso 1 1 calc R . . C18 C 0.50636(17) 0.0682(3) 0.35297(12) 0.0201(7) Uani 1 1 d . . . C19 C 0.46275(17) 0.1545(3) 0.32271(12) 0.0208(7) Uani 1 1 d . . . H19 H 0.4320 0.1139 0.2994 0.025 Uiso 1 1 calc R . . N1 N 0.46062(14) 0.2782(3) 0.32361(9) 0.0198(6) Uani 1 1 d . . . C20 C 0.40847(18) 0.3397(3) 0.28947(12) 0.0247(7) Uani 1 1 d . . . H20A H 0.3858 0.2726 0.2684 0.030 Uiso 1 1 calc R . . H20B H 0.4305 0.4004 0.2666 0.030 Uiso 1 1 calc R . . C21 C 0.35645(18) 0.4117(3) 0.31854(13) 0.0255(7) Uani 1 1 d . . . H21A H 0.3305 0.4685 0.2949 0.031 Uiso 1 1 calc R . . H21B H 0.3798 0.4670 0.3441 0.031 Uiso 1 1 calc R . . C22 C 0.30807(18) 0.3238(3) 0.34485(13) 0.0268(8) Uani 1 1 d . . . H22A H 0.3341 0.2648 0.3676 0.032 Uiso 1 1 calc R . . H22B H 0.2833 0.2708 0.3192 0.032 Uiso 1 1 calc R . . C23 C 0.25782(19) 0.3971(4) 0.37545(14) 0.0296(8) Uani 1 1 d . . . H23A H 0.2819 0.4622 0.3966 0.036 Uiso 1 1 calc R . . H23B H 0.2356 0.3365 0.3982 0.036 Uiso 1 1 calc R . . Se1 Se 0.18928(2) 0.48308(4) 0.331900(14) 0.03084(9) Uani 1 1 d . . . C24 C 0.16393(18) 0.6040(3) 0.38237(14) 0.0283(8) Uani 1 1 d . . . C25 C 0.1360(2) 0.5628(4) 0.42704(15) 0.0372(9) Uani 1 1 d . . . H25 H 0.1277 0.4739 0.4324 0.045 Uiso 1 1 calc R . . C26 C 0.1204(2) 0.6523(5) 0.46347(16) 0.0453(11) Uani 1 1 d . . . H26 H 0.1023 0.6241 0.4942 0.054 Uiso 1 1 calc R . . C27 C 0.1309(2) 0.7820(5) 0.45561(17) 0.0494(12) Uani 1 1 d . . . H27 H 0.1194 0.8430 0.4805 0.059 Uiso 1 1 calc R . . C28 C 0.1582(2) 0.8222(4) 0.41124(17) 0.0445(11) Uani 1 1 d . . . H28 H 0.1658 0.9112 0.4057 0.053 Uiso 1 1 calc R . . C29 C 0.1745(2) 0.7336(4) 0.37471(15) 0.0373(9) Uani 1 1 d . . . H29 H 0.1931 0.7622 0.3443 0.045 Uiso 1 1 calc R . . Pt2 Pt 0.157844(7) 0.594709(12) 0.111581(5) 0.02216(4) Uani 1 1 d . . . Cl3 Cl 0.23199(5) 0.44627(9) 0.07576(4) 0.0385(2) Uani 1 1 d . . . Cl4 Cl 0.07622(5) 0.43777(8) 0.10863(4) 0.0327(2) Uani 1 1 d . . . P2 P 0.08298(5) 0.73775(8) 0.13319(3) 0.02205(18) Uani 1 1 d . . . C30 C 0.07116(17) 0.7557(3) 0.20024(13) 0.0242(7) Uani 1 1 d . . . C31 C 0.0601(2) 0.8737(4) 0.22290(15) 0.0353(9) Uani 1 1 d . . . H31 H 0.0637 0.9509 0.2040 0.042 Uiso 1 1 calc R . . C32 C 0.0438(2) 0.8790(4) 0.27346(15) 0.0417(10) Uani 1 1 d . . . H32 H 0.0365 0.9601 0.2889 0.050 Uiso 1 1 calc R . . C33 C 0.0383(2) 0.7682(4) 0.30124(14) 0.0382(10) Uani 1 1 d . . . H33 H 0.0258 0.7722 0.3354 0.046 Uiso 1 1 calc R . . C34 C 0.0510(2) 0.6509(4) 0.27920(14) 0.0366(9) Uani 1 1 d . . . H34 H 0.0477 0.5741 0.2984 0.044 Uiso 1 1 calc R . . C35 C 0.06871(19) 0.6440(4) 0.22911(13) 0.0294(8) Uani 1 1 d . . . H35 H 0.0791 0.5632 0.2146 0.035 Uiso 1 1 calc R . . C36 C -0.00054(18) 0.7075(3) 0.10519(13) 0.0262(8) Uani 1 1 d . . . C37 C -0.0058(2) 0.6790(4) 0.05356(14) 0.0358(9) Uani 1 1 d . . . H37 H 0.0332 0.6797 0.0342 0.043 Uiso 1 1 calc R . . C38 C -0.0671(2) 0.6500(4) 0.03077(15) 0.0384(10) Uani 1 1 d . . . H38 H -0.0704 0.6300 -0.0042 0.046 Uiso 1 1 calc R . . C39 C -0.1240(2) 0.6499(4) 0.05888(17) 0.0411(10) Uani 1 1 d . . . H39 H -0.1664 0.6288 0.0431 0.049 Uiso 1 1 calc R . . C40 C -0.1197(2) 0.6801(4) 0.10946(17) 0.0393(10) Uani 1 1 d . . . H40 H -0.1591 0.6812 0.1284 0.047 Uiso 1 1 calc R . . C41 C -0.05781(18) 0.7089(3) 0.13286(15) 0.0296(8) Uani 1 1 d . . . H41 H -0.0548 0.7296 0.1678 0.036 Uiso 1 1 calc R . . C42 C 0.10515(18) 0.8948(3) 0.10852(13) 0.0251(7) Uani 1 1 d . . . C43 C 0.0555(2) 0.9828(3) 0.09509(14) 0.0296(8) Uani 1 1 d . . . H43 H 0.0098 0.9608 0.0990 0.036 Uiso 1 1 calc R . . C44 C 0.0713(2) 1.1027(3) 0.07594(15) 0.0355(9) Uani 1 1 d . . . H44 H 0.0365 1.1617 0.0666 0.043 Uiso 1 1 calc R . . C45 C 0.1378(2) 1.1366(4) 0.07040(15) 0.0350(9) Uani 1 1 d . . . H45 H 0.1488 1.2187 0.0574 0.042 Uiso 1 1 calc R . . C46 C 0.1879(2) 1.0503(3) 0.08388(13) 0.0291(8) Uani 1 1 d . . . H46 H 0.2335 1.0743 0.0806 0.035 Uiso 1 1 calc R . . C47 C 0.17297(19) 0.9283(3) 0.10227(13) 0.0253(8) Uani 1 1 d . . . C48 C 0.23069(19) 0.8475(3) 0.11748(13) 0.0256(8) Uani 1 1 d . . . H48 H 0.2717 0.8920 0.1244 0.031 Uiso 1 1 calc R . . N2 N 0.23326(14) 0.7253(3) 0.12275(10) 0.0230(6) Uani 1 1 d . . . C49 C 0.29821(18) 0.6721(3) 0.14292(13) 0.0267(8) Uani 1 1 d . . . H49A H 0.3327 0.7407 0.1437 0.032 Uiso 1 1 calc R . . H49B H 0.3131 0.6028 0.1203 0.032 Uiso 1 1 calc R . . C50 C 0.2915(2) 0.6184(3) 0.19603(14) 0.0317(8) Uani 1 1 d . . . H50A H 0.2554 0.5529 0.1950 0.038 Uiso 1 1 calc R . . H50B H 0.3340 0.5745 0.2065 0.038 Uiso 1 1 calc R . . C51 C 0.2759(2) 0.7189(4) 0.23572(14) 0.0333(9) Uani 1 1 d . . . H51A H 0.2384 0.7736 0.2225 0.040 Uiso 1 1 calc R . . H51B H 0.2607 0.6745 0.2662 0.040 Uiso 1 1 calc R . . C52 C 0.3354(2) 0.8050(4) 0.25075(15) 0.0380(9) Uani 1 1 d . . . H52A H 0.3518 0.8473 0.2202 0.046 Uiso 1 1 calc R . . H52B H 0.3723 0.7511 0.2654 0.046 Uiso 1 1 calc R . . Se2 Se 0.31224(2) 0.93662(4) 0.299665(15) 0.04067(10) Uani 1 1 d . . . C53 C 0.2611(2) 1.0502(4) 0.25556(14) 0.0349(9) Uani 1 1 d . . . C54 C 0.2909(2) 1.1118(4) 0.21535(14) 0.0369(9) Uani 1 1 d . . . H54 H 0.3356 1.0910 0.2073 0.044 Uiso 1 1 calc R . . C55 C 0.2554(2) 1.2026(4) 0.18737(16) 0.0461(11) Uani 1 1 d . . . H55 H 0.2756 1.2439 0.1599 0.055 Uiso 1 1 calc R . . C56 C 0.1904(3) 1.2340(5) 0.1991(2) 0.0566(13) Uani 1 1 d . . . H56 H 0.1664 1.2983 0.1802 0.068 Uiso 1 1 calc R . . C57 C 0.1609(2) 1.1722(5) 0.2378(2) 0.0552(13) Uani 1 1 d . . . H57 H 0.1159 1.1927 0.2453 0.066 Uiso 1 1 calc R . . C58 C 0.1957(2) 1.0796(4) 0.26641(17) 0.0458(11) Uani 1 1 d . . . H58 H 0.1746 1.0369 0.2932 0.055 Uiso 1 1 calc R . . 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 Pt1 0.02018(7) 0.01684(6) 0.01549(6) -0.00063(5) -0.00056(5) -0.00084(5) Cl1 0.0313(5) 0.0220(4) 0.0254(4) -0.0009(3) -0.0059(3) -0.0067(3) Cl2 0.0438(6) 0.0258(4) 0.0201(4) 0.0043(3) -0.0035(4) -0.0085(4) P1 0.0191(4) 0.0188(4) 0.0157(4) -0.0009(3) -0.0015(3) -0.0020(3) C1 0.0244(19) 0.0244(17) 0.0127(14) 0.0000(12) -0.0043(13) -0.0009(14) C2 0.026(2) 0.0236(17) 0.0209(16) -0.0019(13) 0.0020(14) -0.0011(14) C3 0.031(2) 0.0324(19) 0.0178(16) -0.0027(14) -0.0012(15) 0.0055(16) C4 0.024(2) 0.046(2) 0.0210(17) 0.0029(15) 0.0015(15) -0.0004(17) C5 0.028(2) 0.0292(19) 0.0287(19) 0.0074(15) -0.0046(15) -0.0080(16) C6 0.028(2) 0.0226(17) 0.0229(17) 0.0031(13) -0.0014(15) -0.0020(14) C7 0.0251(19) 0.0201(16) 0.0182(15) 0.0032(12) -0.0043(13) -0.0017(14) C8 0.028(2) 0.0311(19) 0.0232(17) 0.0013(14) 0.0002(15) -0.0044(16) C9 0.042(3) 0.044(2) 0.0181(17) 0.0025(16) -0.0047(16) -0.0093(19) C10 0.043(3) 0.038(2) 0.0243(19) 0.0062(16) -0.0122(17) -0.0086(18) C11 0.026(2) 0.037(2) 0.041(2) 0.0030(17) -0.0101(17) -0.0022(17) C12 0.029(2) 0.0308(19) 0.0257(18) -0.0015(15) -0.0004(15) -0.0028(16) C13 0.0224(18) 0.0188(16) 0.0200(15) 0.0002(13) 0.0014(13) -0.0039(13) C14 0.0237(19) 0.0217(17) 0.0218(16) 0.0037(13) -0.0012(14) -0.0031(14) C15 0.026(2) 0.0191(17) 0.0339(19) 0.0067(14) -0.0001(15) 0.0008(14) C16 0.035(2) 0.0175(16) 0.0329(19) -0.0022(14) 0.0079(17) -0.0003(15) C17 0.029(2) 0.0231(17) 0.0182(16) -0.0022(13) 0.0012(14) -0.0043(15) C18 0.0188(17) 0.0235(17) 0.0181(15) -0.0001(12) 0.0012(13) -0.0023(13) C19 0.0222(18) 0.0218(16) 0.0184(16) -0.0030(13) -0.0005(13) -0.0010(14) N1 0.0216(15) 0.0242(14) 0.0137(12) -0.0010(10) 0.0001(11) -0.0006(12) C20 0.0247(19) 0.0271(18) 0.0217(17) 0.0021(14) -0.0069(14) -0.0017(15) C21 0.0217(19) 0.0224(17) 0.0318(19) 0.0036(14) -0.0043(15) 0.0001(14) C22 0.029(2) 0.0227(17) 0.0287(18) 0.0012(14) -0.0051(15) 0.0003(15) C23 0.028(2) 0.0313(19) 0.0292(19) 0.0049(15) -0.0030(15) 0.0034(16) Se1 0.0294(2) 0.0331(2) 0.02974(19) 0.00338(15) -0.00124(16) 0.00669(16) C24 0.0224(19) 0.0305(19) 0.0319(19) 0.0010(15) -0.0021(15) 0.0057(16) C25 0.031(2) 0.041(2) 0.040(2) 0.0038(18) 0.0081(18) 0.0032(18) C26 0.041(3) 0.057(3) 0.040(2) -0.002(2) 0.012(2) 0.006(2) C27 0.044(3) 0.054(3) 0.050(3) -0.017(2) 0.008(2) 0.008(2) C28 0.048(3) 0.035(2) 0.050(3) -0.0042(19) 0.003(2) 0.004(2) C29 0.034(2) 0.038(2) 0.040(2) 0.0045(18) 0.0034(18) 0.0034(18) Pt2 0.02386(8) 0.01738(6) 0.02555(7) -0.00181(5) 0.00478(5) -0.00037(5) Cl3 0.0329(5) 0.0295(5) 0.0540(6) -0.0156(4) 0.0130(5) 0.0013(4) Cl4 0.0314(5) 0.0206(4) 0.0463(5) -0.0032(4) 0.0054(4) -0.0044(4) P2 0.0225(5) 0.0181(4) 0.0257(4) -0.0007(3) 0.0025(4) -0.0005(3) C30 0.0184(18) 0.0284(18) 0.0259(17) -0.0033(14) 0.0001(14) 0.0010(14) C31 0.041(2) 0.030(2) 0.035(2) -0.0055(16) 0.0000(18) 0.0064(17) C32 0.048(3) 0.041(2) 0.035(2) -0.0148(18) -0.0008(19) 0.010(2) C33 0.033(2) 0.057(3) 0.0238(19) -0.0060(18) -0.0019(17) 0.007(2) C34 0.036(2) 0.044(2) 0.030(2) 0.0058(17) -0.0022(17) 0.0015(19) C35 0.032(2) 0.0290(19) 0.0266(18) 0.0000(15) -0.0019(16) -0.0001(16) C36 0.026(2) 0.0204(17) 0.0323(19) 0.0018(14) 0.0005(15) -0.0013(14) C37 0.039(2) 0.036(2) 0.032(2) 0.0047(16) 0.0001(18) -0.0062(18) C38 0.045(3) 0.034(2) 0.035(2) 0.0073(17) -0.0143(19) -0.0024(19) C39 0.032(2) 0.034(2) 0.056(3) 0.0109(19) -0.018(2) -0.0045(18) C40 0.028(2) 0.033(2) 0.057(3) 0.0069(19) 0.0007(19) 0.0016(17) C41 0.023(2) 0.0269(19) 0.039(2) 0.0036(16) 0.0025(16) 0.0025(15) C42 0.028(2) 0.0213(17) 0.0261(17) 0.0000(14) 0.0007(15) -0.0027(15) C43 0.029(2) 0.0227(18) 0.037(2) -0.0006(15) 0.0015(16) -0.0004(15) C44 0.037(2) 0.0220(18) 0.047(2) 0.0029(17) -0.0022(19) 0.0045(17) C45 0.045(3) 0.0195(18) 0.040(2) 0.0031(15) 0.0011(19) -0.0017(17) C46 0.031(2) 0.0237(18) 0.033(2) -0.0006(15) -0.0012(16) -0.0061(15) C47 0.032(2) 0.0204(17) 0.0237(17) -0.0035(13) -0.0011(15) -0.0026(14) C48 0.027(2) 0.0243(17) 0.0253(17) -0.0023(14) 0.0028(15) -0.0038(15) N2 0.0236(16) 0.0222(14) 0.0234(14) 0.0007(11) 0.0025(12) -0.0022(12) C49 0.0234(19) 0.0260(18) 0.0310(19) -0.0008(15) 0.0032(15) 0.0025(15) C50 0.034(2) 0.0254(19) 0.036(2) 0.0049(15) -0.0032(17) -0.0035(16) C51 0.037(2) 0.032(2) 0.0301(19) 0.0057(16) -0.0002(17) -0.0077(17) C52 0.039(2) 0.036(2) 0.039(2) -0.0024(17) 0.0010(19) -0.0058(19) Se2 0.0497(3) 0.0408(2) 0.0311(2) -0.00194(17) -0.00298(19) -0.0139(2) C53 0.036(2) 0.036(2) 0.032(2) -0.0128(17) -0.0026(17) -0.0104(18) C54 0.039(2) 0.040(2) 0.031(2) -0.0074(17) -0.0010(18) -0.0121(19) C55 0.055(3) 0.046(3) 0.037(2) -0.0022(19) -0.007(2) -0.007(2) C56 0.058(3) 0.045(3) 0.064(3) -0.011(2) -0.020(3) 0.007(2) C57 0.037(3) 0.058(3) 0.070(3) -0.024(3) 0.000(2) 0.003(2) C58 0.042(3) 0.050(3) 0.047(3) -0.015(2) 0.008(2) -0.011(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Pt1 N1 2.047(3) . ? Pt1 P1 2.2100(8) . ? Pt1 Cl1 2.2918(8) . ? Pt1 Cl2 2.3698(8) . ? P1 C13 1.807(3) . ? P1 C1 1.816(4) . ? P1 C7 1.821(3) . ? C1 C6 1.388(5) . ? C1 C2 1.394(5) . ? C2 C3 1.388(5) . ? C3 C4 1.380(5) . ? C4 C5 1.386(5) . ? C5 C6 1.386(5) . ? C7 C12 1.393(5) . ? C7 C8 1.393(5) . ? C8 C9 1.393(5) . ? C9 C10 1.378(6) . ? C10 C11 1.387(5) . ? C11 C12 1.384(5) . ? C13 C14 1.385(4) . ? C13 C18 1.418(4) . ? C14 C15 1.391(5) . ? C15 C16 1.382(5) . ? C16 C17 1.392(5) . ? C17 C18 1.391(4) . ? C18 C19 1.463(5) . ? C19 N1 1.286(4) . ? N1 C20 1.491(4) . ? C20 C21 1.515(5) . ? C21 C22 1.519(5) . ? C22 C23 1.520(5) . ? C23 Se1 1.964(4) . ? Se1 C24 1.919(4) . ? C24 C29 1.379(5) . ? C24 C25 1.398(5) . ? C25 C26 1.385(6) . ? C26 C27 1.381(6) . ? C27 C28 1.382(6) . ? C28 C29 1.384(5) . ? Pt2 N2 2.037(3) . ? Pt2 P2 2.1992(9) . ? Pt2 Cl4 2.3021(9) . ? Pt2 Cl3 2.3633(9) . ? P2 C30 1.812(3) . ? P2 C42 1.819(3) . ? P2 C36 1.820(4) . ? C30 C31 1.387(5) . ? C30 C35 1.392(5) . ? C31 C32 1.393(5) . ? C32 C33 1.374(6) . ? C33 C34 1.380(6) . ? C34 C35 1.390(5) . ? C36 C41 1.383(5) . ? C36 C37 1.399(5) . ? C37 C38 1.372(5) . ? C38 C39 1.384(6) . ? C39 C40 1.376(6) . ? C40 C41 1.389(5) . ? C42 C43 1.382(5) . ? C42 C47 1.412(5) . ? C43 C44 1.386(5) . ? C44 C45 1.384(6) . ? C45 C46 1.378(5) . ? C46 C47 1.395(5) . ? C47 C48 1.466(5) . ? C48 N2 1.278(4) . ? N2 C49 1.485(4) . ? C49 C50 1.525(5) . ? C50 C51 1.524(5) . ? C51 C52 1.523(5) . ? C52 Se2 1.954(4) . ? Se2 C53 1.921(4) . ? C53 C58 1.383(6) . ? C53 C54 1.397(5) . ? C54 C55 1.377(6) . ? C55 C56 1.384(7) . ? C56 C57 1.366(7) . ? C57 C58 1.391(7) . ? 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 N1 Pt1 P1 87.07(7) . . ? N1 Pt1 Cl1 177.12(8) . . ? P1 Pt1 Cl1 94.19(3) . . ? N1 Pt1 Cl2 91.03(7) . . ? P1 Pt1 Cl2 177.63(3) . . ? Cl1 Pt1 Cl2 87.77(3) . . ? C13 P1 C1 104.91(15) . . ? C13 P1 C7 106.35(15) . . ? C1 P1 C7 105.01(15) . . ? C13 P1 Pt1 106.83(11) . . ? C1 P1 Pt1 111.23(11) . . ? C7 P1 Pt1 121.31(11) . . ? C6 C1 C2 119.6(3) . . ? C6 C1 P1 122.8(3) . . ? C2 C1 P1 117.6(3) . . ? C3 C2 C1 120.3(3) . . ? C4 C3 C2 119.6(3) . . ? C3 C4 C5 120.4(3) . . ? C4 C5 C6 120.1(3) . . ? C5 C6 C1 120.0(3) . . ? C12 C7 C8 119.4(3) . . ? C12 C7 P1 119.4(3) . . ? C8 C7 P1 121.1(3) . . ? C7 C8 C9 120.2(4) . . ? C10 C9 C8 120.1(3) . . ? C9 C10 C11 119.9(3) . . ? C12 C11 C10 120.5(4) . . ? C11 C12 C7 119.9(3) . . ? C14 C13 C18 119.0(3) . . ? C14 C13 P1 123.3(2) . . ? C18 C13 P1 117.7(2) . . ? C13 C14 C15 121.1(3) . . ? C16 C15 C14 120.2(3) . . ? C15 C16 C17 119.3(3) . . ? C18 C17 C16 121.4(3) . . ? C17 C18 C13 118.9(3) . . ? C17 C18 C19 116.4(3) . . ? C13 C18 C19 124.6(3) . . ? N1 C19 C18 128.4(3) . . ? C19 N1 C20 116.1(3) . . ? C19 N1 Pt1 125.8(2) . . ? C20 N1 Pt1 118.0(2) . . ? N1 C20 C21 112.2(3) . . ? C20 C21 C22 113.5(3) . . ? C21 C22 C23 112.9(3) . . ? C22 C23 Se1 111.8(2) . . ? C24 Se1 C23 94.94(15) . . ? C29 C24 C25 119.5(4) . . ? C29 C24 Se1 119.4(3) . . ? C25 C24 Se1 121.1(3) . . ? C26 C25 C24 119.6(4) . . ? C27 C26 C25 120.6(4) . . ? C26 C27 C28 119.4(4) . . ? C27 C28 C29 120.5(4) . . ? C24 C29 C28 120.3(4) . . ? N2 Pt2 P2 90.95(8) . . ? N2 Pt2 Cl4 173.02(8) . . ? P2 Pt2 Cl4 90.07(3) . . ? N2 Pt2 Cl3 91.31(8) . . ? P2 Pt2 Cl3 171.37(4) . . ? Cl4 Pt2 Cl3 88.70(3) . . ? C30 P2 C42 107.70(16) . . ? C30 P2 C36 105.17(16) . . ? C42 P2 C36 103.93(16) . . ? C30 P2 Pt2 116.33(12) . . ? C42 P2 Pt2 109.54(12) . . ? C36 P2 Pt2 113.31(12) . . ? C31 C30 C35 119.3(3) . . ? C31 C30 P2 123.0(3) . . ? C35 C30 P2 117.5(3) . . ? C30 C31 C32 119.9(4) . . ? C33 C32 C31 120.6(4) . . ? C32 C33 C34 119.5(4) . . ? C33 C34 C35 120.6(4) . . ? C34 C35 C30 119.9(4) . . ? C41 C36 C37 119.5(4) . . ? C41 C36 P2 122.9(3) . . ? C37 C36 P2 117.6(3) . . ? C38 C37 C36 120.3(4) . . ? C37 C38 C39 119.9(4) . . ? C40 C39 C38 120.4(4) . . ? C39 C40 C41 120.0(4) . . ? C36 C41 C40 119.9(4) . . ? C43 C42 C47 119.0(3) . . ? C43 C42 P2 120.3(3) . . ? C47 C42 P2 120.8(3) . . ? C42 C43 C44 121.2(4) . . ? C45 C44 C43 120.0(4) . . ? C46 C45 C44 119.6(3) . . ? C45 C46 C47 121.2(4) . . ? C46 C47 C42 119.0(3) . . ? C46 C47 C48 116.0(3) . . ? C42 C47 C48 124.8(3) . . ? N2 C48 C47 128.7(3) . . ? C48 N2 C49 116.1(3) . . ? C48 N2 Pt2 128.3(3) . . ? C49 N2 Pt2 115.5(2) . . ? N2 C49 C50 111.0(3) . . ? C51 C50 C49 114.5(3) . . ? C52 C51 C50 113.7(3) . . ? C51 C52 Se2 112.4(3) . . ? C53 Se2 C52 99.24(17) . . ? C58 C53 C54 119.5(4) . . ? C58 C53 Se2 119.3(3) . . ? C54 C53 Se2 120.9(3) . . ? C55 C54 C53 120.0(4) . . ? C54 C55 C56 120.4(4) . . ? C57 C56 C55 119.7(5) . . ? C56 C57 C58 120.9(5) . . ? C53 C58 C57 119.5(4) . . ? _diffrn_measured_fraction_theta_max 0.901 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.298 _refine_diff_density_min -0.690 _refine_diff_density_rms 0.121 #===END data_4d.2.5CHCl3 _database_code_CSD 190645 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C31.50 H30.50 Cl9.50 N P Pd Se' _chemical_formula_weight 976.17 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 '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' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2746(8) _cell_length_b 14.3334(11) _cell_length_c 14.3424(11) _cell_angle_alpha 98.698(2) _cell_angle_beta 108.957(2) _cell_angle_gamma 100.683(2) _cell_volume 1911.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 4947 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 28.50 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.27 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.696 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 966 _exptl_absorpt_coefficient_mu 2.168 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.592 _exptl_absorpt_correction_T_max 0.881 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 15524 _diffrn_reflns_av_R_equivalents 0.0331 _diffrn_reflns_av_sigmaI/netI 0.0635 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 28.95 _reflns_number_total 8565 _reflns_number_gt 6163 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0624P)^2^+0.3221P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8565 _refine_ls_number_parameters 523 _refine_ls_number_restraints 189 _refine_ls_R_factor_all 0.0737 _refine_ls_R_factor_gt 0.0442 _refine_ls_wR_factor_ref 0.1206 _refine_ls_wR_factor_gt 0.1061 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.036 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd -0.03362(3) 0.95772(2) 0.72244(2) 0.01893(9) Uani 1 1 d . . . Cl1 Cl -0.24649(11) 0.92192(8) 0.57637(8) 0.0317(2) Uani 1 1 d . . . Cl2 Cl -0.15602(11) 0.87124(8) 0.80207(8) 0.0273(2) Uani 1 1 d . . . P1 P 0.17207(11) 0.97639(7) 0.84684(7) 0.0175(2) Uani 1 1 d . . . C1 C 0.2533(4) 1.1016(3) 0.9168(3) 0.0210(8) Uani 1 1 d . . . C2 C 0.3927(4) 1.1475(3) 0.9289(3) 0.0259(9) Uani 1 1 d . . . H2 H 0.4456 1.1143 0.8983 0.031 Uiso 1 1 calc R . . C3 C 0.4523(5) 1.2430(3) 0.9871(3) 0.0343(10) Uani 1 1 d . . . H3 H 0.5464 1.2752 0.9956 0.041 Uiso 1 1 calc R . . C4 C 0.3765(5) 1.2908(3) 1.0318(3) 0.0339(11) Uani 1 1 d . . . H4 H 0.4188 1.3554 1.0719 0.041 Uiso 1 1 calc R . . C5 C 0.2393(5) 1.2457(3) 1.0190(3) 0.0325(10) Uani 1 1 d . . . H5 H 0.1870 1.2792 1.0498 0.039 Uiso 1 1 calc R . . C6 C 0.1770(5) 1.1507(3) 0.9606(3) 0.0238(9) Uani 1 1 d . . . H6 H 0.0819 1.1199 0.9512 0.029 Uiso 1 1 calc R . . C7 C 0.1808(4) 0.9031(3) 0.9401(3) 0.0208(8) Uani 1 1 d . . . C8 C 0.2334(4) 0.9456(3) 1.0430(3) 0.0242(9) Uani 1 1 d . . . H8 H 0.2647 1.0146 1.0660 0.029 Uiso 1 1 calc R . . C9 C 0.2401(5) 0.8867(3) 1.1127(3) 0.0328(10) Uani 1 1 d . . . H9 H 0.2745 0.9155 1.1830 0.039 Uiso 1 1 calc R . . C10 C 0.1969(5) 0.7867(3) 1.0794(3) 0.0326(10) Uani 1 1 d . . . H10 H 0.2030 0.7469 1.1272 0.039 Uiso 1 1 calc R . . C11 C 0.1450(5) 0.7439(3) 0.9779(3) 0.0314(10) Uani 1 1 d . . . H11 H 0.1158 0.6749 0.9558 0.038 Uiso 1 1 calc R . . C12 C 0.1352(4) 0.8019(3) 0.9070(3) 0.0254(9) Uani 1 1 d . . . H12 H 0.0976 0.7725 0.8366 0.030 Uiso 1 1 calc R . . C13 C 0.2895(4) 0.9424(3) 0.7838(3) 0.0209(8) Uani 1 1 d . . . C14 C 0.3857(4) 0.8879(3) 0.8236(3) 0.0245(9) Uani 1 1 d . . . H14 H 0.3880 0.8670 0.8838 0.029 Uiso 1 1 calc R . . C15 C 0.4773(5) 0.8639(3) 0.7767(3) 0.0318(10) Uani 1 1 d . . . H15 H 0.5417 0.8270 0.8048 0.038 Uiso 1 1 calc R . . C16 C 0.4751(5) 0.8934(3) 0.6897(3) 0.0325(10) Uani 1 1 d . . . H16 H 0.5368 0.8761 0.6568 0.039 Uiso 1 1 calc R . . C17 C 0.3821(5) 0.9489(3) 0.6498(3) 0.0291(10) Uani 1 1 d . . . H17 H 0.3829 0.9710 0.5907 0.035 Uiso 1 1 calc R . . C18 C 0.2867(4) 0.9729(3) 0.6957(3) 0.0214(8) Uani 1 1 d . . . C19 C 0.1979(4) 1.0346(3) 0.6487(3) 0.0236(9) Uani 1 1 d . . . H19 H 0.2317 1.0732 0.6090 0.028 Uiso 1 1 calc R . . N1 N 0.0791(3) 1.0411(2) 0.6562(2) 0.0198(7) Uani 1 1 d . . . C20 C 0.0126(5) 1.1132(3) 0.6074(3) 0.0302(10) Uani 1 1 d . . . H20A H -0.0820 1.0791 0.5556 0.036 Uiso 1 1 calc R . . H20B H 0.0719 1.1441 0.5726 0.036 Uiso 1 1 calc R . . C21 C -0.0044(5) 1.1923(3) 0.6836(4) 0.0357(11) Uani 1 1 d . B . H21A H -0.0733 1.2258 0.6459 0.043 Uiso 1 1 calc R . . H21B H -0.0462 1.1602 0.7275 0.043 Uiso 1 1 calc R . . C22 C 0.1299(5) 1.2683(3) 0.7506(4) 0.0401(11) Uani 1 1 d DU . . H22A H 0.1187 1.2925 0.8153 0.048 Uiso 0.50 1 calc PR A -1 H22B H 0.2090 1.2358 0.7664 0.048 Uiso 0.50 1 calc PR A -1 H22C H 0.1896 1.2382 0.8005 0.048 Uiso 0.50 1 d PR A 2 H22D H 0.1843 1.2906 0.7089 0.048 Uiso 0.50 1 d PR A 2 C23 C 0.1702(10) 1.3493(6) 0.7126(7) 0.038(2) Uani 0.50 1 d PDU B -1 H23A H 0.0852 1.3727 0.6808 0.046 Uiso 0.50 1 calc PR B -1 H23B H 0.2077 1.3288 0.6595 0.046 Uiso 0.50 1 calc PR B -1 Se1 Se 0.31449(11) 1.45642(7) 0.81778(8) 0.0382(2) Uani 0.50 1 d PDU B -1 C24 C 0.2141(14) 1.4792(12) 0.9058(9) 0.042(3) Uani 0.50 1 d PDU B -1 C25 C 0.2937(10) 1.5158(6) 1.0087(7) 0.0355(19) Uani 0.50 1 d PDU B -1 H25 H 0.3946 1.5305 1.0318 0.043 Uiso 0.50 1 calc PR B -1 C26 C 0.2266(11) 1.5312(6) 1.0780(7) 0.040(2) Uani 0.50 1 d PDU B -1 H26 H 0.2826 1.5561 1.1478 0.048 Uiso 0.50 1 calc PR B -1 C27 C 0.0834(12) 1.5112(6) 1.0475(8) 0.041(2) Uani 0.50 1 d PDU B -1 H27 H 0.0390 1.5217 1.0955 0.049 Uiso 0.50 1 calc PR B -1 C28 C 0.0009(11) 1.4746(7) 0.9443(8) 0.040(2) Uani 0.50 1 d PDU B -1 H28 H -0.0998 1.4598 0.9222 0.048 Uiso 0.50 1 calc PR B -1 C29 C 0.0671(10) 1.4601(6) 0.8742(7) 0.037(2) Uani 0.50 1 d PDU B -1 H29 H 0.0109 1.4370 0.8042 0.045 Uiso 0.50 1 calc PR B -1 C23X C 0.1021(10) 1.3554(6) 0.8068(7) 0.038(2) Uani 0.50 1 d PDU B 2 H23C H 0.0498 1.3315 0.8490 0.046 Uiso 0.50 1 calc PR B 2 H23D H 0.0368 1.3814 0.7558 0.046 Uiso 0.50 1 calc PR B 2 Se1X Se 0.25966(16) 1.46466(13) 0.89374(11) 0.0441(4) Uani 0.50 1 d PDU B 2 C24X C 0.3084(10) 1.5181(6) 0.7928(7) 0.0331(19) Uani 0.50 1 d PDU B 2 C25X C 0.2535(10) 1.5916(6) 0.7557(8) 0.040(2) Uani 0.50 1 d PDU B 2 H25X H 0.1837 1.6134 0.7771 0.047 Uiso 0.50 1 calc PR B 2 C26X C 0.3001(12) 1.6338(8) 0.6869(8) 0.050(2) Uani 0.50 1 d PDU B 2 H26X H 0.2605 1.6839 0.6618 0.060 Uiso 0.50 1 calc PR B 2 C27X C 0.4006(12) 1.6054(8) 0.6548(8) 0.053(3) Uani 0.50 1 d PDU B 2 H27X H 0.4312 1.6348 0.6080 0.063 Uiso 0.50 1 calc PR B 2 C28X C 0.4581(11) 1.5307(7) 0.6932(8) 0.046(2) Uani 0.50 1 d PDU B 2 H28X H 0.5296 1.5105 0.6727 0.055 Uiso 0.50 1 calc PR B 2 C29X C 0.4119(10) 1.4868(7) 0.7600(7) 0.041(2) Uani 0.50 1 d PDU B 2 H29X H 0.4498 1.4356 0.7839 0.049 Uiso 0.50 1 calc PR B 2 C30 C 0.5497(5) 1.2363(3) 0.6078(4) 0.0407(12) Uani 1 1 d . . . H30 H 0.4670 1.2239 0.5429 0.049 Uiso 1 1 calc R . . Cl3 Cl 0.67379(17) 1.34103(10) 0.61574(14) 0.0677(5) Uani 1 1 d . . . Cl4 Cl 0.48683(17) 1.25060(12) 0.70946(13) 0.0659(4) Uani 1 1 d . . . Cl5 Cl 0.62139(13) 1.13428(9) 0.60713(10) 0.0413(3) Uani 1 1 d . . . C31 C -0.3010(11) 1.6402(8) 0.6637(8) 0.063(4) Uani 0.50 1 d PD C 1 H31 H -0.2644 1.7127 0.6810 0.076 Uiso 0.50 1 calc PR C 1 Cl6 Cl -0.1731(7) 1.5963(5) 0.7483(4) 0.0716(15) Uani 0.50 1 d PD C 1 Cl7 Cl -0.4611(4) 1.6169(3) 0.6862(3) 0.0841(12) Uani 0.50 1 d PD C 1 Cl8 Cl -0.32706(19) 1.59751(14) 0.52414(16) 0.0893(6) Uani 1 1 d D . . C31X C -0.1805(9) 1.6709(7) 0.6217(7) 0.044(2) Uani 0.50 1 d PD C 2 H31X H -0.2072 1.7290 0.6511 0.053 Uiso 0.50 1 calc PR C 2 Cl6X Cl -0.1472(7) 1.5978(4) 0.7104(4) 0.0574(12) Uani 0.50 1 d PD C 2 Cl7X Cl -0.0324(4) 1.7109(3) 0.5912(3) 0.0543(9) Uani 0.50 1 d PD C 2 C32 C 0.1137(11) 1.6642(7) 0.5659(7) 0.049(3) Uani 0.50 1 d PD D 1 H32 H 0.1965 1.6987 0.5515 0.059 Uiso 0.50 1 calc PR D 1 Cl9 Cl 0.0023(4) 1.5764(2) 0.4566(2) 0.0659(9) Uani 0.50 1 d PD D 1 Cl10 Cl 0.1795(4) 1.6113(2) 0.6680(2) 0.0623(8) Uani 0.50 1 d PD D 1 Cl11 Cl 0.0237(4) 1.7517(2) 0.5962(3) 0.0494(8) Uani 0.50 1 d PD D 1 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 0.01572(16) 0.02448(16) 0.01708(15) 0.00450(11) 0.00658(11) 0.00526(11) Cl1 0.0194(5) 0.0506(7) 0.0219(5) 0.0116(5) 0.0044(4) 0.0042(5) Cl2 0.0216(5) 0.0383(6) 0.0270(5) 0.0113(4) 0.0138(4) 0.0076(4) P1 0.0154(5) 0.0219(5) 0.0160(5) 0.0045(4) 0.0066(4) 0.0048(4) C1 0.023(2) 0.0188(18) 0.0183(19) 0.0064(15) 0.0045(16) 0.0017(15) C2 0.019(2) 0.029(2) 0.026(2) 0.0067(17) 0.0041(17) 0.0047(17) C3 0.024(2) 0.034(2) 0.037(3) 0.007(2) 0.005(2) 0.0003(19) C4 0.041(3) 0.019(2) 0.029(2) 0.0004(17) 0.003(2) 0.0002(19) C5 0.042(3) 0.029(2) 0.028(2) 0.0045(18) 0.013(2) 0.011(2) C6 0.024(2) 0.026(2) 0.023(2) 0.0062(16) 0.0129(17) 0.0052(17) C7 0.016(2) 0.028(2) 0.021(2) 0.0087(16) 0.0088(16) 0.0063(16) C8 0.023(2) 0.029(2) 0.022(2) 0.0067(17) 0.0089(17) 0.0062(17) C9 0.037(3) 0.044(3) 0.019(2) 0.0113(19) 0.0093(19) 0.010(2) C10 0.031(3) 0.039(2) 0.037(3) 0.022(2) 0.017(2) 0.012(2) C11 0.028(2) 0.028(2) 0.039(3) 0.0110(19) 0.012(2) 0.0074(18) C12 0.024(2) 0.025(2) 0.025(2) 0.0047(17) 0.0070(17) 0.0052(17) C13 0.015(2) 0.0211(19) 0.023(2) 0.0000(15) 0.0072(16) 0.0000(15) C14 0.022(2) 0.026(2) 0.024(2) 0.0055(16) 0.0078(17) 0.0046(17) C15 0.022(2) 0.036(2) 0.039(3) 0.005(2) 0.012(2) 0.0107(19) C16 0.023(2) 0.041(3) 0.035(2) 0.000(2) 0.0174(19) 0.0078(19) C17 0.025(2) 0.037(2) 0.027(2) 0.0038(18) 0.0148(19) 0.0035(19) C18 0.019(2) 0.0195(18) 0.0198(19) 0.0004(15) 0.0044(16) -0.0001(15) C19 0.026(2) 0.023(2) 0.020(2) 0.0024(16) 0.0107(17) 0.0009(17) N1 0.0231(18) 0.0205(16) 0.0143(15) 0.0043(13) 0.0052(13) 0.0050(13) C20 0.028(2) 0.029(2) 0.028(2) 0.0114(18) 0.0022(18) 0.0060(18) C21 0.030(3) 0.039(3) 0.039(3) 0.010(2) 0.012(2) 0.014(2) C22 0.032(3) 0.038(2) 0.043(3) -0.001(2) 0.007(2) 0.013(2) C23 0.039(6) 0.046(5) 0.030(5) 0.011(4) 0.012(4) 0.010(4) Se1 0.0370(6) 0.0362(5) 0.0409(6) 0.0066(4) 0.0169(5) 0.0046(4) C24 0.056(7) 0.040(7) 0.038(5) 0.026(5) 0.021(5) 0.012(6) C25 0.038(5) 0.030(4) 0.036(4) 0.007(4) 0.009(4) 0.007(4) C26 0.058(6) 0.027(4) 0.036(5) 0.005(4) 0.015(4) 0.014(4) C27 0.063(6) 0.023(4) 0.051(5) 0.012(4) 0.033(5) 0.017(5) C28 0.041(6) 0.029(5) 0.060(6) 0.017(4) 0.025(4) 0.012(4) C29 0.039(5) 0.026(4) 0.042(5) 0.007(4) 0.011(4) 0.006(4) C23X 0.040(6) 0.026(4) 0.048(6) 0.003(4) 0.019(4) 0.007(4) Se1X 0.0497(9) 0.0362(7) 0.0381(7) 0.0027(5) 0.0121(6) 0.0028(6) C24X 0.035(5) 0.020(4) 0.040(5) 0.003(3) 0.008(4) 0.009(3) C25X 0.031(5) 0.032(5) 0.053(6) 0.007(4) 0.012(4) 0.010(4) C26X 0.041(6) 0.048(6) 0.056(7) 0.019(5) 0.008(5) 0.012(5) C27X 0.049(7) 0.057(6) 0.046(6) 0.013(5) 0.017(5) -0.001(5) C28X 0.030(5) 0.055(6) 0.045(6) -0.005(4) 0.013(4) 0.006(4) C29X 0.033(5) 0.042(5) 0.041(5) -0.001(4) 0.007(4) 0.013(4) C30 0.027(3) 0.041(3) 0.045(3) 0.007(2) 0.005(2) 0.003(2) Cl3 0.0463(9) 0.0445(8) 0.1024(13) 0.0238(8) 0.0172(8) 0.0004(6) Cl4 0.0503(9) 0.0757(10) 0.0729(11) 0.0006(8) 0.0297(8) 0.0185(8) Cl5 0.0316(7) 0.0441(7) 0.0454(7) 0.0105(5) 0.0106(5) 0.0089(5) C31 0.043(7) 0.055(7) 0.065(8) -0.017(6) 0.002(6) 0.007(6) Cl6 0.055(3) 0.055(2) 0.075(4) -0.007(3) -0.004(2) 0.014(2) Cl7 0.053(2) 0.101(3) 0.077(2) -0.031(2) 0.0262(18) 0.0065(19) Cl8 0.0461(10) 0.0817(12) 0.1023(15) -0.0216(10) 0.0058(10) -0.0002(9) C31X 0.030(6) 0.050(6) 0.039(6) -0.002(5) 0.007(4) 0.001(5) Cl6X 0.051(2) 0.0478(19) 0.062(3) 0.011(2) 0.009(2) 0.0051(16) Cl7X 0.042(2) 0.055(2) 0.065(2) 0.0096(19) 0.0199(17) 0.0102(15) C32 0.047(7) 0.053(6) 0.050(7) 0.009(5) 0.023(5) 0.011(5) Cl9 0.078(2) 0.0571(17) 0.0514(18) -0.0041(14) 0.0199(16) 0.0108(16) Cl10 0.059(2) 0.0646(19) 0.065(2) 0.0266(15) 0.0159(16) 0.0234(16) Cl11 0.061(2) 0.0337(16) 0.0433(16) 0.0056(14) 0.0086(17) 0.0107(14) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 N1 2.054(3) . ? Pd1 P1 2.2175(10) . ? Pd1 Cl2 2.2816(10) . ? Pd1 Cl1 2.3911(11) . ? P1 C7 1.812(4) . ? P1 C1 1.812(4) . ? P1 C13 1.818(4) . ? C1 C6 1.377(6) . ? C1 C2 1.403(6) . ? C2 C3 1.399(6) . ? C3 C4 1.370(7) . ? C4 C5 1.377(7) . ? C5 C6 1.396(5) . ? C7 C8 1.390(5) . ? C7 C12 1.394(5) . ? C8 C9 1.396(6) . ? C9 C10 1.378(6) . ? C10 C11 1.373(6) . ? C11 C12 1.399(6) . ? C13 C18 1.391(5) . ? C13 C14 1.403(5) . ? C14 C15 1.385(6) . ? C15 C16 1.372(6) . ? C16 C17 1.392(6) . ? C17 C18 1.410(6) . ? C18 C19 1.465(6) . ? C19 N1 1.279(5) . ? N1 C20 1.481(5) . ? C20 C21 1.528(6) . ? C21 C22 1.510(6) . ? C22 C23 1.405(9) . ? C22 C23X 1.506(9) . ? C23 Se1 1.958(9) . ? Se1 C24 1.900(11) . ? C24 C29 1.388(14) . ? C24 C25 1.395(14) . ? C25 C26 1.395(12) . ? C26 C27 1.352(13) . ? C27 C28 1.403(12) . ? C28 C29 1.396(12) . ? C23X Se1X 1.946(8) . ? Se1X C24X 1.896(9) . ? C24X C25X 1.380(11) . ? C24X C29X 1.411(12) . ? C25X C26X 1.397(13) . ? C26X C27X 1.361(14) . ? C27X C28X 1.414(13) . ? C28X C29X 1.381(13) . ? C30 Cl3 1.743(5) . ? C30 Cl5 1.755(5) . ? C30 Cl4 1.777(6) . ? C31 Cl7 1.759(11) . ? C31 Cl6 1.760(11) . ? C31 Cl8 1.917(10) . ? Cl8 C31X 1.712(9) . ? C31X Cl7X 1.739(9) . ? C31X Cl6X 1.756(10) . ? C32 Cl9 1.747(10) . ? C32 Cl10 1.748(10) . ? C32 Cl11 1.774(10) . ? 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 N1 Pd1 P1 86.94(9) . . ? N1 Pd1 Cl2 177.32(9) . . ? P1 Pd1 Cl2 91.93(4) . . ? N1 Pd1 Cl1 91.66(9) . . ? P1 Pd1 Cl1 172.64(4) . . ? Cl2 Pd1 Cl1 89.76(4) . . ? C7 P1 C1 106.49(18) . . ? C7 P1 C13 105.68(18) . . ? C1 P1 C13 106.39(18) . . ? C7 P1 Pd1 119.22(13) . . ? C1 P1 Pd1 113.35(13) . . ? C13 P1 Pd1 104.75(13) . . ? C6 C1 C2 120.2(4) . . ? C6 C1 P1 118.7(3) . . ? C2 C1 P1 121.1(3) . . ? C3 C2 C1 118.7(4) . . ? C4 C3 C2 120.8(4) . . ? C3 C4 C5 120.3(4) . . ? C4 C5 C6 120.1(4) . . ? C1 C6 C5 119.9(4) . . ? C8 C7 C12 119.9(4) . . ? C8 C7 P1 121.4(3) . . ? C12 C7 P1 118.7(3) . . ? C7 C8 C9 119.7(4) . . ? C10 C9 C8 120.1(4) . . ? C11 C10 C9 120.7(4) . . ? C10 C11 C12 120.0(4) . . ? C7 C12 C11 119.6(4) . . ? C18 C13 C14 119.2(4) . . ? C18 C13 P1 119.6(3) . . ? C14 C13 P1 121.2(3) . . ? C15 C14 C13 121.1(4) . . ? C16 C15 C14 120.2(4) . . ? C15 C16 C17 119.6(4) . . ? C16 C17 C18 121.1(4) . . ? C13 C18 C17 118.8(4) . . ? C13 C18 C19 125.2(4) . . ? C17 C18 C19 115.8(4) . . ? N1 C19 C18 125.9(4) . . ? C19 N1 C20 116.4(3) . . ? C19 N1 Pd1 126.9(3) . . ? C20 N1 Pd1 116.7(3) . . ? N1 C20 C21 112.1(4) . . ? C22 C21 C20 116.0(4) . . ? C23 C22 C21 117.1(5) . . ? C23X C22 C21 113.1(5) . . ? C22 C23 Se1 112.6(6) . . ? C24 Se1 C23 99.4(5) . . ? C29 C24 C25 118.3(10) . . ? C29 C24 Se1 124.1(9) . . ? C25 C24 Se1 117.6(9) . . ? C24 C25 C26 120.6(10) . . ? C27 C26 C25 121.1(9) . . ? C26 C27 C28 119.3(10) . . ? C29 C28 C27 120.0(10) . . ? C24 C29 C28 120.6(9) . . ? C22 C23X Se1X 120.1(6) . . ? C24X Se1X C23X 99.1(4) . . ? C25X C24X C29X 118.8(9) . . ? C25X C24X Se1X 122.1(7) . . ? C29X C24X Se1X 118.9(7) . . ? C24X C25X C26X 120.2(9) . . ? C27X C26X C25X 122.0(9) . . ? C26X C27X C28X 118.1(10) . . ? C29X C28X C27X 120.9(9) . . ? C28X C29X C24X 120.0(9) . . ? Cl3 C30 Cl5 111.3(3) . . ? Cl3 C30 Cl4 111.4(3) . . ? Cl5 C30 Cl4 109.1(3) . . ? Cl7 C31 Cl6 110.2(7) . . ? Cl7 C31 Cl8 113.0(5) . . ? Cl6 C31 Cl8 114.4(6) . . ? Cl8 C31X Cl7X 115.8(5) . . ? Cl8 C31X Cl6X 102.7(5) . . ? Cl7X C31X Cl6X 111.9(6) . . ? Cl9 C32 Cl10 111.7(5) . . ? Cl9 C32 Cl11 110.4(6) . . ? Cl10 C32 Cl11 111.0(5) . . ? _diffrn_measured_fraction_theta_max 0.848 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.969 _refine_diff_density_max 1.222 _refine_diff_density_min -0.922 _refine_diff_density_rms 0.114 #===END data_6a _database_code_CSD 190646 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C35 H35 Au2 Cl2 N P2 Se' _chemical_formula_weight 1075.37 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' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M P3(2) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+2/3' '-x+y, -x, z+1/3' _cell_length_a 9.5384(4) _cell_length_b 9.5384(4) _cell_length_c 33.0881(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 2607.1(2) _cell_formula_units_Z 3 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 18005 _cell_measurement_theta_min 2.46 _cell_measurement_theta_max 29.08 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.44 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.055 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1524 _exptl_absorpt_coefficient_mu 9.750 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.099 _exptl_absorpt_correction_T_max 0.273 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 22423 _diffrn_reflns_av_R_equivalents 0.0217 _diffrn_reflns_av_sigmaI/netI 0.0396 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -44 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 29.08 _reflns_number_total 8193 _reflns_number_gt 7867 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00011(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.021(3) _refine_ls_number_reflns 8193 _refine_ls_number_parameters 389 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0192 _refine_ls_R_factor_gt 0.0176 _refine_ls_wR_factor_ref 0.0346 _refine_ls_wR_factor_gt 0.0343 _refine_ls_goodness_of_fit_ref 0.843 _refine_ls_restrained_S_all 0.843 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.825010(16) 0.453641(16) 0.041108(4) 0.02171(4) Uani 1 1 d . . . Au2 Au 0.590954(16) 0.408154(16) -0.041173(4) 0.02095(3) Uani 1 1 d . . . Cl1 Cl 0.85349(13) 0.70115(11) 0.05589(3) 0.0342(2) Uani 1 1 d . . . Cl2 Cl 0.36800(11) 0.33685(10) -0.00129(3) 0.0285(2) Uani 1 1 d . . . P1 P 0.82339(11) 0.21972(10) 0.03473(3) 0.01825(18) Uani 1 1 d . . . P2 P 0.80321(10) 0.46986(11) -0.08104(3) 0.01911(19) Uani 1 1 d . . . C1 C 0.9190(4) 0.1989(4) -0.01150(11) 0.0203(7) Uani 1 1 d . . . H1A H 1.0365 0.2782 -0.0109 0.024 Uiso 1 1 calc R . . H1B H 0.9051 0.0890 -0.0126 0.024 Uiso 1 1 calc R . . C2 C 0.9336(4) 0.3972(4) -0.05927(10) 0.0182(7) Uani 1 1 d . . . H2A H 1.0178 0.4141 -0.0792 0.022 Uiso 1 1 calc R . . H2B H 0.9889 0.4630 -0.0351 0.022 Uiso 1 1 calc R . . N1 N 0.8455(3) 0.2268(3) -0.04779(9) 0.0180(6) Uani 1 1 d . . . C3 C 0.8364(4) 0.1202(4) -0.08120(11) 0.0218(7) Uani 1 1 d . . . H3A H 0.9421 0.1250 -0.0838 0.026 Uiso 1 1 calc R . . H3B H 0.8160 0.1610 -0.1068 0.026 Uiso 1 1 calc R . . C4 C 0.7039(4) -0.0559(4) -0.07526(11) 0.0224(7) Uani 1 1 d . . . H4A H 0.7259 -0.0978 -0.0501 0.027 Uiso 1 1 calc R . . H4B H 0.7071 -0.1214 -0.0981 0.027 Uiso 1 1 calc R . . C5 C 0.5348(4) -0.0759(4) -0.07272(11) 0.0251(8) Uani 1 1 d . . . H5A H 0.5131 -0.0333 -0.0978 0.030 Uiso 1 1 calc R . . H5B H 0.5314 -0.0111 -0.0498 0.030 Uiso 1 1 calc R . . Se1 Se 0.36657(5) -0.29995(5) -0.065547(13) 0.03406(10) Uani 1 1 d . . . C6 C 0.3428(4) -0.3840(4) -0.11916(11) 0.0250(8) Uani 1 1 d . . . C7 C 0.3576(5) -0.2956(5) -0.15388(12) 0.0357(10) Uani 1 1 d . . . H7 H 0.3884 -0.1845 -0.1520 0.043 Uiso 1 1 calc R . . C8 C 0.3266(6) -0.3721(6) -0.19170(13) 0.0448(12) Uani 1 1 d . . . H8 H 0.3367 -0.3120 -0.2155 0.054 Uiso 1 1 calc R . . C9 C 0.2822(5) -0.5317(6) -0.19475(13) 0.0375(10) Uani 1 1 d . . . H9 H 0.2637 -0.5818 -0.2205 0.045 Uiso 1 1 calc R . . C10 C 0.2645(5) -0.6192(5) -0.16041(14) 0.0393(10) Uani 1 1 d . . . H10 H 0.2296 -0.7313 -0.1625 0.047 Uiso 1 1 calc R . . C11 C 0.2967(5) -0.5467(5) -0.12275(12) 0.0301(9) Uani 1 1 d . . . H11 H 0.2872 -0.6082 -0.0993 0.036 Uiso 1 1 calc R . . C12 C 0.6256(4) 0.0385(4) 0.03573(10) 0.0187(7) Uani 1 1 d . . . C13 C 0.4858(4) 0.0520(4) 0.03452(11) 0.0240(7) Uani 1 1 d . . . H13 H 0.4945 0.1556 0.0338 0.029 Uiso 1 1 calc R . . C14 C 0.3326(5) -0.0891(5) 0.03436(11) 0.0324(9) Uani 1 1 d . . . H14 H 0.2372 -0.0813 0.0338 0.039 Uiso 1 1 calc R . . C15 C 0.3215(5) -0.2400(5) 0.03505(11) 0.0315(9) Uani 1 1 d . . . H15 H 0.2183 -0.3355 0.0346 0.038 Uiso 1 1 calc R . . C16 C 0.4592(5) -0.2515(5) 0.03631(12) 0.0314(9) Uani 1 1 d . . . H16 H 0.4503 -0.3552 0.0370 0.038 Uiso 1 1 calc R . . C17 C 0.6110(5) -0.1139(4) 0.03658(11) 0.0261(8) Uani 1 1 d . . . H17 H 0.7053 -0.1238 0.0373 0.031 Uiso 1 1 calc R . . C18 C 0.9380(4) 0.1994(4) 0.07606(10) 0.0199(7) Uani 1 1 d . . . C19 C 1.0183(5) 0.1128(5) 0.07190(12) 0.0294(9) Uani 1 1 d . . . H19 H 1.0172 0.0647 0.0467 0.035 Uiso 1 1 calc R . . C20 C 1.1003(5) 0.0963(5) 0.10447(14) 0.0391(10) Uani 1 1 d . . . H20 H 1.1527 0.0344 0.1017 0.047 Uiso 1 1 calc R . . C21 C 1.1063(5) 0.1690(6) 0.14082(13) 0.0381(10) Uani 1 1 d . . . H21 H 1.1640 0.1584 0.1629 0.046 Uiso 1 1 calc R . . C22 C 1.0290(5) 0.2571(5) 0.14532(12) 0.0357(10) Uani 1 1 d . . . H22 H 1.0337 0.3078 0.1704 0.043 Uiso 1 1 calc R . . C23 C 0.9438(5) 0.2717(5) 0.11298(11) 0.0283(8) Uani 1 1 d . . . H23 H 0.8893 0.3315 0.1162 0.034 Uiso 1 1 calc R . . C24 C 0.9455(4) 0.6853(4) -0.08577(11) 0.0209(7) Uani 1 1 d . . . C25 C 1.0157(5) 0.7625(5) -0.12214(12) 0.0316(9) Uani 1 1 d . . . H25 H 0.9837 0.7035 -0.1468 0.038 Uiso 1 1 calc R . . C26 C 1.1318(5) 0.9251(5) -0.12234(14) 0.0411(11) Uani 1 1 d . . . H26 H 1.1792 0.9771 -0.1472 0.049 Uiso 1 1 calc R . . C27 C 1.1795(5) 1.0127(5) -0.08670(14) 0.0360(10) Uani 1 1 d . . . H27 H 1.2615 1.1235 -0.0870 0.043 Uiso 1 1 calc R . . C28 C 1.1081(5) 0.9391(5) -0.05109(13) 0.0333(10) Uani 1 1 d . . . H28 H 1.1393 1.0000 -0.0267 0.040 Uiso 1 1 calc R . . C29 C 0.9904(5) 0.7763(4) -0.05013(12) 0.0294(9) Uani 1 1 d . . . H29 H 0.9403 0.7267 -0.0253 0.035 Uiso 1 1 calc R . . C30 C 0.7543(4) 0.3870(4) -0.13163(11) 0.0202(7) Uani 1 1 d . . . C31 C 0.5938(4) 0.3015(4) -0.14455(11) 0.0263(8) Uani 1 1 d . . . H31 H 0.5104 0.2935 -0.1273 0.032 Uiso 1 1 calc R . . C32 C 0.5542(5) 0.2280(5) -0.18230(12) 0.0327(9) Uani 1 1 d . . . H32 H 0.4443 0.1696 -0.1907 0.039 Uiso 1 1 calc R . . C33 C 0.6750(5) 0.2399(5) -0.20776(12) 0.0312(9) Uani 1 1 d . . . H33 H 0.6476 0.1882 -0.2334 0.037 Uiso 1 1 calc R . . C34 C 0.8372(5) 0.3277(5) -0.19579(11) 0.0282(8) Uani 1 1 d . . . H34 H 0.9204 0.3383 -0.2135 0.034 Uiso 1 1 calc R . . C35 C 0.8753(5) 0.3991(4) -0.15783(11) 0.0244(8) Uani 1 1 d . . . H35 H 0.9853 0.4572 -0.1495 0.029 Uiso 1 1 calc R . . 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 Au1 0.02822(8) 0.01856(7) 0.02230(7) 0.00064(6) 0.00113(6) 0.01466(6) Au2 0.01971(7) 0.02039(7) 0.02210(7) 0.00069(6) 0.00240(6) 0.00953(6) Cl1 0.0509(6) 0.0239(5) 0.0354(6) -0.0001(4) 0.0029(5) 0.0244(5) Cl2 0.0244(4) 0.0255(5) 0.0364(6) 0.0017(4) 0.0086(4) 0.0131(4) P1 0.0219(4) 0.0187(4) 0.0168(4) -0.0013(3) -0.0023(3) 0.0121(4) P2 0.0192(4) 0.0191(4) 0.0178(5) 0.0009(3) 0.0002(3) 0.0087(4) C1 0.0177(17) 0.0193(17) 0.0255(19) 0.0005(14) 0.0002(14) 0.0104(14) C2 0.0183(16) 0.0182(16) 0.0166(17) 0.0028(13) 0.0005(13) 0.0081(14) N1 0.0199(15) 0.0164(14) 0.0173(15) 0.0011(11) -0.0015(12) 0.0089(12) C3 0.0234(18) 0.0234(18) 0.0176(18) -0.0036(14) 0.0017(14) 0.0108(15) C4 0.0257(18) 0.0203(17) 0.0208(19) -0.0020(14) 0.0001(15) 0.0111(15) C5 0.0252(19) 0.0202(18) 0.024(2) -0.0035(15) -0.0025(15) 0.0068(15) Se1 0.0311(2) 0.0295(2) 0.0206(2) -0.00543(16) 0.00143(16) -0.00058(17) C6 0.0160(17) 0.027(2) 0.024(2) -0.0045(15) -0.0007(14) 0.0052(15) C7 0.040(2) 0.033(2) 0.029(2) -0.0005(18) -0.0018(18) 0.0140(19) C8 0.050(3) 0.054(3) 0.022(2) 0.003(2) -0.001(2) 0.019(2) C9 0.032(2) 0.050(3) 0.028(2) -0.015(2) -0.0076(18) 0.019(2) C10 0.040(2) 0.040(2) 0.046(3) -0.014(2) -0.009(2) 0.026(2) C11 0.028(2) 0.033(2) 0.031(2) -0.0027(17) -0.0103(17) 0.0164(18) C12 0.0226(17) 0.0206(17) 0.0125(16) -0.0007(13) -0.0003(13) 0.0104(15) C13 0.0271(19) 0.0300(19) 0.0193(18) -0.0011(15) -0.0009(15) 0.0177(16) C14 0.026(2) 0.048(3) 0.022(2) -0.0046(18) -0.0012(16) 0.0173(19) C15 0.024(2) 0.033(2) 0.0177(19) -0.0024(16) 0.0030(15) -0.0007(17) C16 0.041(2) 0.0246(19) 0.019(2) -0.0001(15) 0.0044(16) 0.0091(18) C17 0.034(2) 0.0205(18) 0.028(2) 0.0006(15) 0.0036(16) 0.0172(17) C18 0.0206(17) 0.0181(17) 0.0181(18) 0.0025(13) -0.0025(14) 0.0075(14) C19 0.035(2) 0.033(2) 0.030(2) -0.0086(17) -0.0104(17) 0.0242(18) C20 0.046(3) 0.046(3) 0.039(3) -0.006(2) -0.013(2) 0.033(2) C21 0.040(2) 0.053(3) 0.028(2) -0.001(2) -0.0131(19) 0.028(2) C22 0.036(2) 0.048(3) 0.025(2) -0.0085(18) -0.0085(17) 0.022(2) C23 0.034(2) 0.036(2) 0.024(2) -0.0023(16) -0.0026(16) 0.0242(19) C24 0.0203(17) 0.0195(17) 0.0228(19) 0.0061(14) -0.0001(14) 0.0099(14) C25 0.039(2) 0.026(2) 0.025(2) 0.0055(16) 0.0073(17) 0.0128(18) C26 0.048(3) 0.025(2) 0.040(3) 0.0134(19) 0.018(2) 0.011(2) C27 0.031(2) 0.021(2) 0.052(3) 0.0051(19) 0.0058(19) 0.0097(18) C28 0.038(2) 0.0210(19) 0.038(3) -0.0030(17) -0.0097(19) 0.0125(18) C29 0.035(2) 0.0238(19) 0.028(2) 0.0012(16) -0.0031(17) 0.0141(17) C30 0.0216(18) 0.0202(17) 0.0178(19) 0.0021(14) -0.0019(14) 0.0097(15) C31 0.0252(19) 0.030(2) 0.022(2) 0.0038(16) 0.0000(16) 0.0124(17) C32 0.032(2) 0.035(2) 0.027(2) -0.0019(17) -0.0103(17) 0.0134(19) C33 0.044(2) 0.033(2) 0.020(2) -0.0001(17) -0.0015(18) 0.022(2) C34 0.038(2) 0.034(2) 0.0196(19) 0.0019(16) 0.0032(17) 0.0233(19) C35 0.0231(19) 0.0288(19) 0.0212(19) 0.0014(15) 0.0022(15) 0.0129(16) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Au1 P1 2.2335(9) . ? Au1 Cl1 2.2903(9) . ? Au2 P2 2.2347(9) . ? Au2 Cl2 2.2979(9) . ? P1 C12 1.813(3) . ? P1 C18 1.820(3) . ? P1 C1 1.842(4) . ? P2 C30 1.810(4) . ? P2 C24 1.817(3) . ? P2 C2 1.845(3) . ? C1 N1 1.480(4) . ? C2 N1 1.459(4) . ? N1 C3 1.475(4) . ? C3 C4 1.528(5) . ? C4 C5 1.529(5) . ? C5 Se1 1.941(3) . ? Se1 C6 1.913(4) . ? C6 C7 1.390(6) . ? C6 C11 1.390(5) . ? C7 C8 1.403(6) . ? C8 C9 1.365(6) . ? C9 C10 1.369(6) . ? C10 C11 1.383(6) . ? C12 C17 1.390(5) . ? C12 C13 1.403(5) . ? C13 C14 1.407(5) . ? C14 C15 1.390(6) . ? C15 C16 1.372(6) . ? C16 C17 1.385(5) . ? C18 C19 1.386(5) . ? C18 C23 1.391(5) . ? C19 C20 1.386(5) . ? C20 C21 1.375(6) . ? C21 C22 1.375(6) . ? C22 C23 1.392(5) . ? C24 C25 1.395(5) . ? C24 C29 1.398(5) . ? C25 C26 1.383(6) . ? C26 C27 1.384(6) . ? C27 C28 1.366(6) . ? C28 C29 1.389(5) . ? C30 C31 1.394(5) . ? C30 C35 1.402(5) . ? C31 C32 1.389(5) . ? C32 C33 1.386(6) . ? C33 C34 1.398(6) . ? C34 C35 1.388(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Au1 Cl1 171.09(4) . . ? P2 Au2 Cl2 178.13(3) . . ? C12 P1 C18 106.20(15) . . ? C12 P1 C1 104.35(16) . . ? C18 P1 C1 104.85(16) . . ? C12 P1 Au1 115.76(12) . . ? C18 P1 Au1 109.32(11) . . ? C1 P1 Au1 115.45(11) . . ? C30 P2 C24 107.34(16) . . ? C30 P2 C2 105.78(16) . . ? C24 P2 C2 101.30(15) . . ? C30 P2 Au2 115.41(12) . . ? C24 P2 Au2 114.50(12) . . ? C2 P2 Au2 111.25(11) . . ? N1 C1 P1 110.5(2) . . ? N1 C2 P2 113.5(2) . . ? C2 N1 C3 112.1(3) . . ? C2 N1 C1 110.5(3) . . ? C3 N1 C1 110.8(3) . . ? N1 C3 C4 113.1(3) . . ? C3 C4 C5 112.7(3) . . ? C4 C5 Se1 112.6(2) . . ? C6 Se1 C5 101.98(15) . . ? C7 C6 C11 119.1(4) . . ? C7 C6 Se1 123.9(3) . . ? C11 C6 Se1 116.9(3) . . ? C6 C7 C8 119.4(4) . . ? C9 C8 C7 120.9(4) . . ? C8 C9 C10 119.6(4) . . ? C9 C10 C11 120.9(4) . . ? C10 C11 C6 120.2(4) . . ? C17 C12 C13 119.6(3) . . ? C17 C12 P1 120.6(3) . . ? C13 C12 P1 119.7(3) . . ? C12 C13 C14 119.5(3) . . ? C15 C14 C13 119.7(4) . . ? C16 C15 C14 120.2(4) . . ? C15 C16 C17 120.9(4) . . ? C16 C17 C12 120.1(4) . . ? C19 C18 C23 119.1(3) . . ? C19 C18 P1 121.9(3) . . ? C23 C18 P1 119.0(3) . . ? C20 C19 C18 120.1(4) . . ? C21 C20 C19 120.4(4) . . ? C22 C21 C20 120.2(4) . . ? C21 C22 C23 119.7(4) . . ? C18 C23 C22 120.4(4) . . ? C25 C24 C29 118.9(3) . . ? C25 C24 P2 124.1(3) . . ? C29 C24 P2 116.9(3) . . ? C26 C25 C24 120.0(4) . . ? C25 C26 C27 120.7(4) . . ? C28 C27 C26 119.7(4) . . ? C27 C28 C29 120.7(4) . . ? C28 C29 C24 120.0(4) . . ? C31 C30 C35 118.5(3) . . ? C31 C30 P2 120.5(3) . . ? C35 C30 P2 120.9(3) . . ? C32 C31 C30 120.8(4) . . ? C33 C32 C31 120.0(4) . . ? C32 C33 C34 120.2(4) . . ? C35 C34 C33 119.4(4) . . ? C34 C35 C30 121.1(4) . . ? _diffrn_measured_fraction_theta_max 0.917 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.809 _refine_diff_density_min -0.581 _refine_diff_density_rms 0.085 #===END data_8 _database_code_CSD 190647 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H26 B Cl F4 N P Pt Se' _chemical_formula_weight 803.78 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' 'B' 'B' 0.0013 0.0007 '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' 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Pt' 'Pt' -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 9.8693(7) _cell_length_b 23.8471(17) _cell_length_c 11.7404(8) _cell_angle_alpha 90.00 _cell_angle_beta 99.652(2) _cell_angle_gamma 90.00 _cell_volume 2724.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 7952 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 28.35 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.960 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1544 _exptl_absorpt_coefficient_mu 6.691 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.414 _exptl_absorpt_correction_T_max 0.652 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART 1000 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 23695 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_sigmaI/netI 0.0495 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 28.99 _reflns_number_total 6526 _reflns_number_gt 4923 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL and local programs' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+8.9496P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6526 _refine_ls_number_parameters 343 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0605 _refine_ls_R_factor_gt 0.0338 _refine_ls_wR_factor_ref 0.0822 _refine_ls_wR_factor_gt 0.0705 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.42321(2) 0.524431(8) 0.319795(17) 0.01822(6) Uani 1 1 d . . . P1 P 0.33091(14) 0.44905(5) 0.22235(12) 0.0186(3) Uani 1 1 d . . . N1 N 0.2439(4) 0.56489(17) 0.2631(4) 0.0209(9) Uani 1 1 d . . . Se1 Se 0.53830(6) 0.60520(2) 0.43051(5) 0.02396(13) Uani 1 1 d . . . Cl1 Cl 0.62975(14) 0.47971(6) 0.38228(12) 0.0259(3) Uani 1 1 d . . . C1 C 0.4460(5) 0.3925(2) 0.2029(5) 0.0206(11) Uani 1 1 d . . . C2 C 0.4382(6) 0.3401(2) 0.2514(5) 0.0258(12) Uani 1 1 d . . . H2 H 0.3668 0.3323 0.2941 0.031 Uiso 1 1 calc R . . C3 C 0.5332(6) 0.2988(2) 0.2384(6) 0.0326(14) Uani 1 1 d . . . H3 H 0.5270 0.2630 0.2725 0.039 Uiso 1 1 calc R . . C4 C 0.6361(6) 0.3098(2) 0.1764(5) 0.0320(14) Uani 1 1 d . . . H4 H 0.7012 0.2814 0.1678 0.038 Uiso 1 1 calc R . . C5 C 0.6456(6) 0.3614(2) 0.1268(5) 0.0318(14) Uani 1 1 d . . . H5 H 0.7165 0.3683 0.0829 0.038 Uiso 1 1 calc R . . C6 C 0.5525(6) 0.4034(2) 0.1402(5) 0.0278(13) Uani 1 1 d . . . H6 H 0.5607 0.4394 0.1072 0.033 Uiso 1 1 calc R . . C7 C 0.1883(6) 0.4193(2) 0.2807(5) 0.0219(11) Uani 1 1 d . . . C8 C 0.1536(6) 0.4410(2) 0.3824(5) 0.0258(12) Uani 1 1 d . . . H8 H 0.2047 0.4711 0.4213 0.031 Uiso 1 1 calc R . . C9 C 0.0433(6) 0.4180(3) 0.4263(5) 0.0342(14) Uani 1 1 d . . . H9 H 0.0183 0.4328 0.4950 0.041 Uiso 1 1 calc R . . C10 C -0.0296(7) 0.3738(3) 0.3705(6) 0.0397(16) Uani 1 1 d . . . H10 H -0.1044 0.3582 0.4012 0.048 Uiso 1 1 calc R . . C11 C 0.0053(6) 0.3519(2) 0.2696(6) 0.0320(14) Uani 1 1 d . . . H11 H -0.0448 0.3211 0.2322 0.038 Uiso 1 1 calc R . . C12 C 0.1128(6) 0.3749(2) 0.2239(5) 0.0260(12) Uani 1 1 d . . . H12 H 0.1356 0.3605 0.1540 0.031 Uiso 1 1 calc R . . C13 C 0.2579(5) 0.4732(2) 0.0789(4) 0.0202(11) Uani 1 1 d . . . C14 C 0.2617(6) 0.4407(2) -0.0193(5) 0.0271(12) Uani 1 1 d . . . H14 H 0.3047 0.4049 -0.0113 0.033 Uiso 1 1 calc R . . C15 C 0.2043(6) 0.4596(2) -0.1276(5) 0.0297(13) Uani 1 1 d . . . H15 H 0.2106 0.4374 -0.1937 0.036 Uiso 1 1 calc R . . C16 C 0.1377(6) 0.5106(3) -0.1405(5) 0.0288(13) Uani 1 1 d . . . H16 H 0.0988 0.5238 -0.2152 0.035 Uiso 1 1 calc R . . C17 C 0.1281(6) 0.5425(2) -0.0429(5) 0.0265(12) Uani 1 1 d . . . H17 H 0.0778 0.5767 -0.0512 0.032 Uiso 1 1 calc R . . C18 C 0.1902(5) 0.5255(2) 0.0655(4) 0.0192(10) Uani 1 1 d . . . C19 C 0.1703(6) 0.5618(2) 0.1622(5) 0.0224(11) Uani 1 1 d . . . H19 H 0.0932 0.5862 0.1484 0.027 Uiso 1 1 calc R . . C20 C 0.1920(6) 0.6034(2) 0.3460(5) 0.0259(12) Uani 1 1 d . . . H20A H 0.1988 0.5842 0.4216 0.031 Uiso 1 1 calc R . . H20B H 0.0936 0.6112 0.3177 0.031 Uiso 1 1 calc R . . C21 C 0.2689(6) 0.6590(2) 0.3640(5) 0.0279(13) Uani 1 1 d . . . H21A H 0.2986 0.6700 0.2907 0.033 Uiso 1 1 calc R . . H21B H 0.2050 0.6882 0.3831 0.033 Uiso 1 1 calc R . . C22 C 0.3932(6) 0.6573(2) 0.4584(5) 0.0278(13) Uani 1 1 d . . . H22A H 0.3629 0.6467 0.5317 0.033 Uiso 1 1 calc R . . H22B H 0.4327 0.6955 0.4684 0.033 Uiso 1 1 calc R . . C23 C 0.6159(6) 0.6484(2) 0.3178(5) 0.0263(12) Uani 1 1 d . . . C24 C 0.7388(6) 0.6763(3) 0.3571(6) 0.0349(15) Uani 1 1 d . . . H24 H 0.7798 0.6742 0.4362 0.042 Uiso 1 1 calc R . . C25 C 0.8008(7) 0.7072(3) 0.2805(7) 0.0453(18) Uani 1 1 d . . . H25 H 0.8849 0.7261 0.3068 0.054 Uiso 1 1 calc R . . C26 C 0.7403(7) 0.7106(3) 0.1656(6) 0.0409(16) Uani 1 1 d . . . H26 H 0.7836 0.7319 0.1133 0.049 Uiso 1 1 calc R . . C27 C 0.6178(7) 0.6836(2) 0.1259(6) 0.0346(15) Uani 1 1 d . . . H27 H 0.5764 0.6867 0.0471 0.042 Uiso 1 1 calc R . . C28 C 0.5548(6) 0.6515(2) 0.2021(5) 0.0291(13) Uani 1 1 d . . . H28 H 0.4715 0.6322 0.1752 0.035 Uiso 1 1 calc R . . B1 B 0.0998(9) 0.7122(4) 0.0625(7) 0.0416(19) Uani 1 1 d . . . F1 F 0.0674(8) 0.7491(3) -0.0195(6) 0.136(3) Uani 1 1 d . . . F2 F 0.0146(8) 0.6670(2) 0.0340(5) 0.114(2) Uani 1 1 d . . . F3 F 0.0798(5) 0.7301(2) 0.1675(4) 0.0645(13) Uani 1 1 d . . . F4 F 0.2289(6) 0.6898(5) 0.0768(5) 0.161(4) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.02041(10) 0.01277(10) 0.02185(10) 0.00051(9) 0.00461(7) 0.00036(8) P1 0.0210(7) 0.0117(6) 0.0235(7) 0.0012(5) 0.0054(6) 0.0005(5) N1 0.023(2) 0.011(2) 0.030(2) 0.0009(18) 0.008(2) -0.0005(17) Se1 0.0285(3) 0.0167(3) 0.0255(3) -0.0022(2) 0.0011(2) -0.0002(2) Cl1 0.0254(7) 0.0216(6) 0.0294(7) -0.0023(6) 0.0009(5) 0.0043(5) C1 0.024(3) 0.015(3) 0.022(3) -0.002(2) 0.002(2) -0.002(2) C2 0.028(3) 0.017(3) 0.033(3) -0.003(2) 0.009(3) -0.001(2) C3 0.038(4) 0.015(3) 0.045(4) 0.002(3) 0.006(3) 0.003(2) C4 0.032(3) 0.019(3) 0.046(4) -0.007(3) 0.011(3) 0.005(2) C5 0.028(3) 0.027(3) 0.042(4) -0.005(3) 0.011(3) -0.004(3) C6 0.024(3) 0.020(3) 0.040(3) 0.001(3) 0.009(3) -0.003(2) C7 0.023(3) 0.018(3) 0.024(3) 0.006(2) 0.001(2) 0.001(2) C8 0.027(3) 0.024(3) 0.024(3) 0.005(2) 0.001(2) 0.003(2) C9 0.034(3) 0.040(4) 0.031(3) 0.007(3) 0.011(3) 0.000(3) C10 0.027(3) 0.039(4) 0.054(4) 0.018(3) 0.012(3) -0.006(3) C11 0.028(3) 0.021(3) 0.047(4) 0.005(3) 0.003(3) -0.004(2) C12 0.023(3) 0.021(3) 0.033(3) 0.004(2) 0.004(2) -0.002(2) C13 0.021(3) 0.019(3) 0.022(3) 0.001(2) 0.009(2) -0.002(2) C14 0.027(3) 0.021(3) 0.034(3) 0.000(2) 0.007(3) 0.004(2) C15 0.033(3) 0.028(3) 0.030(3) -0.001(3) 0.010(3) -0.003(3) C16 0.027(3) 0.032(3) 0.025(3) 0.004(2) -0.002(2) -0.002(2) C17 0.022(3) 0.021(3) 0.035(3) 0.009(2) 0.004(2) 0.002(2) C18 0.019(2) 0.015(2) 0.024(3) 0.003(2) 0.004(2) -0.001(2) C19 0.023(3) 0.016(3) 0.029(3) 0.001(2) 0.007(2) 0.001(2) C20 0.026(3) 0.022(3) 0.030(3) -0.003(2) 0.008(2) 0.005(2) C21 0.034(3) 0.017(3) 0.034(3) 0.000(2) 0.009(3) 0.006(2) C22 0.037(3) 0.016(3) 0.032(3) -0.004(2) 0.010(3) 0.004(2) C23 0.029(3) 0.016(3) 0.035(3) -0.001(2) 0.010(3) 0.001(2) C24 0.029(3) 0.026(3) 0.047(4) -0.002(3) 0.002(3) -0.002(3) C25 0.033(4) 0.034(4) 0.072(5) -0.002(4) 0.017(4) -0.009(3) C26 0.044(4) 0.028(3) 0.057(5) 0.001(3) 0.027(4) 0.002(3) C27 0.048(4) 0.024(3) 0.036(3) -0.003(3) 0.018(3) 0.002(3) C28 0.031(3) 0.024(3) 0.033(3) -0.005(3) 0.007(3) 0.002(2) B1 0.044(5) 0.046(5) 0.036(4) 0.001(4) 0.011(4) 0.005(4) F1 0.195(8) 0.104(5) 0.093(5) 0.065(4) -0.019(5) -0.039(5) F2 0.191(7) 0.038(3) 0.093(4) -0.013(3) -0.033(4) -0.003(4) F3 0.060(3) 0.077(3) 0.057(3) -0.022(2) 0.011(2) 0.016(2) F4 0.067(4) 0.352(12) 0.066(4) -0.041(6) 0.018(3) 0.066(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Pt1 N1 2.028(4) . ? Pt1 P1 2.2407(14) . ? Pt1 Cl1 2.3085(13) . ? Pt1 Se1 2.4889(6) . ? P1 C1 1.803(5) . ? P1 C7 1.810(6) . ? P1 C13 1.811(5) . ? N1 C19 1.283(7) . ? N1 C20 1.490(7) . ? Se1 C23 1.933(6) . ? Se1 C22 1.965(5) . ? C1 C2 1.379(7) . ? C1 C6 1.406(8) . ? C2 C3 1.385(8) . ? C3 C4 1.370(9) . ? C4 C5 1.372(8) . ? C5 C6 1.387(8) . ? C7 C8 1.395(8) . ? C7 C12 1.399(8) . ? C8 C9 1.393(8) . ? C9 C10 1.378(9) . ? C10 C11 1.390(9) . ? C11 C12 1.380(8) . ? C13 C14 1.396(7) . ? C13 C18 1.410(7) . ? C14 C15 1.378(8) . ? C15 C16 1.379(8) . ? C16 C17 1.391(8) . ? C17 C18 1.378(7) . ? C18 C19 1.468(7) . ? C20 C21 1.525(8) . ? C21 C22 1.509(8) . ? C23 C24 1.393(8) . ? C23 C28 1.393(8) . ? C24 C25 1.382(9) . ? C25 C26 1.383(10) . ? C26 C27 1.380(9) . ? C27 C28 1.399(8) . ? B1 F1 1.304(9) . ? B1 F3 1.350(9) . ? B1 F4 1.366(10) . ? B1 F2 1.373(10) . ? 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 N1 Pt1 P1 87.50(13) . . ? N1 Pt1 Cl1 178.80(13) . . ? P1 Pt1 Cl1 93.06(5) . . ? N1 Pt1 Se1 95.74(12) . . ? P1 Pt1 Se1 176.74(4) . . ? Cl1 Pt1 Se1 83.69(4) . . ? C1 P1 C7 107.5(2) . . ? C1 P1 C13 106.4(2) . . ? C7 P1 C13 105.3(2) . . ? C1 P1 Pt1 117.02(18) . . ? C7 P1 Pt1 113.34(18) . . ? C13 P1 Pt1 106.47(18) . . ? C19 N1 C20 115.8(5) . . ? C19 N1 Pt1 127.1(4) . . ? C20 N1 Pt1 117.1(3) . . ? C23 Se1 C22 99.3(2) . . ? C23 Se1 Pt1 104.66(17) . . ? C22 Se1 Pt1 107.14(17) . . ? C2 C1 C6 118.8(5) . . ? C2 C1 P1 123.1(4) . . ? C6 C1 P1 118.0(4) . . ? C1 C2 C3 120.8(5) . . ? C4 C3 C2 119.9(5) . . ? C3 C4 C5 120.4(6) . . ? C4 C5 C6 120.4(6) . . ? C5 C6 C1 119.5(5) . . ? C8 C7 C12 120.1(5) . . ? C8 C7 P1 119.8(4) . . ? C12 C7 P1 120.1(4) . . ? C9 C8 C7 119.4(6) . . ? C10 C9 C8 120.2(6) . . ? C9 C10 C11 120.6(6) . . ? C12 C11 C10 119.9(6) . . ? C11 C12 C7 119.9(6) . . ? C14 C13 C18 118.5(5) . . ? C14 C13 P1 121.9(4) . . ? C18 C13 P1 119.5(4) . . ? C15 C14 C13 121.1(5) . . ? C14 C15 C16 120.3(6) . . ? C15 C16 C17 119.3(5) . . ? C18 C17 C16 121.2(5) . . ? C17 C18 C13 119.5(5) . . ? C17 C18 C19 116.4(5) . . ? C13 C18 C19 123.9(5) . . ? N1 C19 C18 128.3(5) . . ? N1 C20 C21 114.1(5) . . ? C22 C21 C20 113.7(5) . . ? C21 C22 Se1 114.8(4) . . ? C24 C23 C28 120.5(6) . . ? C24 C23 Se1 116.8(5) . . ? C28 C23 Se1 122.7(4) . . ? C25 C24 C23 119.7(6) . . ? C24 C25 C26 120.0(6) . . ? C27 C26 C25 120.8(6) . . ? C26 C27 C28 119.8(6) . . ? C23 C28 C27 119.2(6) . . ? F1 B1 F3 113.9(8) . . ? F1 B1 F4 117.6(8) . . ? F3 B1 F4 106.8(6) . . ? F1 B1 F2 106.6(7) . . ? F3 B1 F2 107.1(7) . . ? F4 B1 F2 104.1(8) . . ? _diffrn_measured_fraction_theta_max 0.902 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.662 _refine_diff_density_min -1.628 _refine_diff_density_rms 0.178 #===END