#------------------------------------------------------------------------------ #$Date: 2020-05-03 02:36:04 +0300 (Sun, 03 May 2020) $ #$Revision: 251416 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557992.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557992 loop_ _publ_author_name 'Deolka, Shubham' 'Rivada, Orestes' 'Aristiz\'abal, Sandra L.' 'Fayzullin, Robert R.' 'Pal, Shrinwantu' 'Nozaki, Kyoko' 'Khaskin, Eugene' 'Khusnutdinova, Julia R.' _publ_section_title ; Metal-metal cooperative bond activation by heterobimetallic alkyl, aryl, and acetylide PtII/CuI complexes ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D0SC00646G _journal_year 2020 _chemical_formula_moiety 'C26 H38 Cu N4 O P Pt, 0.167(C6 H14), 0.333(C4 H10 O)' _chemical_formula_sum 'C28.33 H43.67 Cu N4 O1.33 P Pt' _chemical_formula_weight 751.27 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2020-01-02 deposited with the CCDC. 2020-04-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90.3193(11) _cell_angle_gamma 90 _cell_formula_units_Z 12 _cell_length_a 9.14540(11) _cell_length_b 34.4731(5) _cell_length_c 28.8368(4) _cell_measurement_reflns_used 136837 _cell_measurement_temperature 93(2) _cell_measurement_theta_max 32.3310 _cell_measurement_theta_min 2.8010 _cell_volume 9091.2(2) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics ; WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009); ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009) ; _computing_publication_material 'enCIFer (Allen, 2004)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015)' _diffrn_ambient_temperature 93(2) _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'XtaLAB Pro: Kappa dual offset/far' _diffrn_measurement_method '\w scans' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0807 _diffrn_reflns_av_unetI/netI 0.0602 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 48 _diffrn_reflns_limit_k_min -46 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_number 138269 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.000 _diffrn_reflns_theta_min 2.414 _diffrn_source 'microfocus sealed X-ray tube' _exptl_absorpt_coefficient_mu 5.394 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.216 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018). Numerical absorption correction based on gaussian integration over a multifaceted crystal model. Empirical absorption correction using spherical harmonics, frame scaling and detector area scaling, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.647 _exptl_crystal_description needle _exptl_crystal_F_000 4492 _exptl_crystal_recrystallization_method 'diffusion of hexane into a diethyl ether solution at -30\%C' _exptl_crystal_size_max 0.308 _exptl_crystal_size_mid 0.031 _exptl_crystal_size_min 0.026 _refine_diff_density_max 2.358 _refine_diff_density_min -1.662 _refine_diff_density_rms 0.179 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1114 _refine_ls_number_reflns 26269 _refine_ls_number_restraints 181 _refine_ls_restrained_S_all 1.091 _refine_ls_R_factor_all 0.0564 _refine_ls_R_factor_gt 0.0449 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+42.5906P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0862 _refine_ls_wR_factor_ref 0.0892 _reflns_Friedel_coverage 0.000 _reflns_number_gt 22296 _reflns_number_total 26269 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00646g3.cif _cod_data_source_block jk341 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1557992 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.287 _shelx_estimated_absorpt_t_max 0.872 _shelx_res_file ; TITL jk341 in P2(1)/c shelx.res created by SHELXL-2018/3 at 19:00:14 on 29-Sep-2019 CELL 0.71073 9.145404 34.473125 28.836777 90.0000 90.3193 90.0000 ZERR 12.00 0.000110 0.000457 0.000359 0.0000 0.0011 0.0000 LATT 1 SYMM - X, 1/2 + Y, 1/2 - Z SFAC C H N O P CU PT UNIT 340 524 48 16 12 12 12 MERG 2 OMIT -2.00 60.00 OMIT -4 34 5 OMIT -4 36 5 OMIT -4 37 13 OMIT -1 21 2 OMIT -3 40 4 OMIT 3 45 3 OMIT -3 46 3 OMIT -5 36 4 SIMU 0.02 0.02 O41 > C424 DFIX 0.98 C11 H11A C11 H11B C11 H11C C12 H12A C12 H12B C12 H12C = C13 H13A C13 H13B C13 H13C DFIX 0.95 C111 H111 C112 H112 C113 H113 SADI H11A H11B H11B H11C H11A H11C H12A H12B H12B H12C H12A H12C = H13A H13B H13B H13C H13A H13C MORE -1 FMAP 2 PLAN 18 SIZE 0.026 0.031 0.308 ACTA BOND $H CONF LIST 4 L.S. 20 TEMP -180.15 WGHT 0.000200 42.590599 FVAR 0.11601 0.66627 PT1 7 0.530952 0.362447 0.836038 11.00000 0.01470 0.01216 = 0.01287 -0.00040 -0.00227 -0.00025 CU1 6 0.447131 0.359140 0.746599 11.00000 0.02295 0.01800 = 0.01689 -0.00468 -0.00580 0.00565 P1 5 0.710675 0.397810 0.867700 11.00000 0.01862 0.01208 = 0.01408 0.00032 -0.00443 -0.00084 O1 4 0.854723 0.368166 0.860647 11.00000 0.01960 0.01423 = 0.02225 -0.00151 -0.00758 0.00100 N111 3 0.599878 0.321685 0.734965 11.00000 0.02257 0.00692 = 0.01875 -0.00358 -0.00199 0.00157 N121 3 0.720684 0.338622 0.802362 11.00000 0.01575 0.01376 = 0.01474 -0.00249 -0.00052 0.00043 N211 3 0.348573 0.329627 0.680104 11.00000 0.02686 0.02129 = 0.01579 -0.00310 -0.00477 0.00285 N311 3 0.326688 0.401919 0.726795 11.00000 0.02139 0.02010 = 0.01782 -0.00051 -0.00315 0.00306 C11 1 0.389695 0.316709 0.816958 11.00000 0.01901 0.02094 = 0.02157 -0.00042 0.00025 -0.00642 H11A 2 0.312734 0.321851 0.794277 11.00000 0.05733 H11B 2 0.340620 0.308598 0.845335 11.00000 0.03226 H11C 2 0.441148 0.293484 0.805672 11.00000 0.02986 C21 1 0.350467 0.386041 0.868014 11.00000 0.01840 0.03024 = 0.02098 -0.00309 0.00143 0.00008 AFIX 137 H21A 2 0.263113 0.380980 0.849128 11.00000 -1.50000 H21B 2 0.363974 0.414100 0.871421 11.00000 -1.50000 H21C 2 0.338551 0.374254 0.898686 11.00000 -1.50000 AFIX 0 C111 1 0.462529 0.303069 0.667459 11.00000 0.03374 0.01427 = 0.01757 -0.00726 -0.00148 0.00341 H111 2 0.453055 0.288397 0.639552 11.00000 0.03253 C121 1 0.584911 0.299534 0.694103 11.00000 0.02907 0.01108 = 0.01738 -0.00384 0.00257 0.00176 C131 1 0.706262 0.274454 0.681189 11.00000 0.03634 0.02075 = 0.01962 -0.00423 0.00269 0.00148 AFIX 43 H131 2 0.697735 0.258964 0.654060 11.00000 -1.20000 AFIX 0 C141 1 0.829589 0.272573 0.706431 11.00000 0.03166 0.01850 = 0.02818 -0.00279 0.00622 0.00806 AFIX 43 H141 2 0.907042 0.256123 0.696808 11.00000 -1.20000 AFIX 0 C151 1 0.845590 0.295545 0.748440 11.00000 0.02384 0.01464 = 0.02435 0.00276 0.00217 0.00369 C161 1 0.970106 0.298223 0.775124 11.00000 0.02084 0.02216 = 0.03122 0.00521 0.00389 0.00563 AFIX 43 H161 2 1.053094 0.283024 0.767364 11.00000 -1.20000 AFIX 0 C171 1 0.976688 0.322927 0.813479 11.00000 0.01642 0.02114 = 0.02836 0.00475 -0.00311 0.00176 AFIX 43 H171 2 1.064108 0.326084 0.831024 11.00000 -1.20000 AFIX 0 C181 1 0.850016 0.342542 0.824672 11.00000 0.02309 0.01131 = 0.01932 0.00127 -0.00158 -0.00054 C191 1 0.719507 0.317631 0.761211 11.00000 0.01986 0.01070 = 0.01756 -0.00068 0.00041 -0.00077 C211 1 0.202968 0.311778 0.677226 11.00000 0.02814 0.02735 = 0.02832 -0.00142 -0.00489 -0.00424 AFIX 137 H21D 2 0.200276 0.288672 0.697001 11.00000 -1.50000 H21E 2 0.182248 0.304354 0.645049 11.00000 -1.50000 H21F 2 0.129234 0.330398 0.687709 11.00000 -1.50000 AFIX 0 C311 1 0.350902 0.366534 0.654145 11.00000 0.03563 0.01591 = 0.01451 0.00108 -0.00379 0.00095 AFIX 23 H31A 2 0.297992 0.363264 0.624357 11.00000 -1.20000 H31B 2 0.453302 0.373662 0.647157 11.00000 -1.20000 AFIX 0 C321 1 0.279624 0.398915 0.682085 11.00000 0.02503 0.01420 = 0.02000 0.00183 -0.00128 -0.00512 C331 1 0.176981 0.423905 0.663660 11.00000 0.03220 0.01587 = 0.01600 0.00183 -0.00606 -0.00345 AFIX 43 H331 2 0.145834 0.421165 0.632347 11.00000 -1.20000 AFIX 0 C341 1 0.119207 0.453260 0.691382 11.00000 0.02814 0.02131 = 0.02582 0.00447 -0.00455 0.00437 AFIX 43 H341 2 0.048238 0.470723 0.679301 11.00000 -1.20000 AFIX 0 C351 1 0.167505 0.456464 0.737037 11.00000 0.02320 0.01272 = 0.02334 -0.00161 0.00087 -0.00064 AFIX 43 H351 2 0.130637 0.476240 0.756712 11.00000 -1.20000 AFIX 0 C361 1 0.270177 0.430297 0.753173 11.00000 0.02395 0.01601 = 0.01841 -0.00222 -0.00334 0.00185 AFIX 43 H361 2 0.302446 0.432456 0.784438 11.00000 -1.20000 AFIX 0 C411 1 0.773752 0.442937 0.838559 11.00000 0.02610 0.01362 = 0.01893 0.00189 -0.00250 -0.00394 C421 1 0.802984 0.431279 0.787830 11.00000 0.03615 0.01970 = 0.02106 0.00237 0.00089 -0.00644 AFIX 137 H42A 2 0.886271 0.413422 0.786731 11.00000 -1.50000 H42B 2 0.825106 0.454519 0.769598 11.00000 -1.50000 H42C 2 0.716154 0.418486 0.774919 11.00000 -1.50000 AFIX 0 C431 1 0.912511 0.461556 0.858872 11.00000 0.04034 0.02590 = 0.02963 0.00291 -0.01339 -0.01603 AFIX 137 H43A 2 0.891156 0.472218 0.889601 11.00000 -1.50000 H43B 2 0.945470 0.482438 0.838376 11.00000 -1.50000 H43C 2 0.989477 0.441895 0.861606 11.00000 -1.50000 AFIX 0 C441 1 0.647198 0.471929 0.838504 11.00000 0.03782 0.01888 = 0.02925 0.00661 -0.00106 0.00191 AFIX 137 H44A 2 0.558485 0.459221 0.826831 11.00000 -1.50000 H44B 2 0.671424 0.493951 0.818478 11.00000 -1.50000 H44C 2 0.630582 0.481193 0.870169 11.00000 -1.50000 AFIX 0 C511 1 0.720755 0.401101 0.932267 11.00000 0.03064 0.01909 = 0.01311 0.00197 -0.00734 -0.00310 C521 1 0.878061 0.402915 0.951326 11.00000 0.03428 0.02837 = 0.02324 0.00535 -0.01288 -0.00785 AFIX 137 H52A 2 0.936485 0.382248 0.937244 11.00000 -1.50000 H52B 2 0.876774 0.399491 0.985058 11.00000 -1.50000 H52C 2 0.921128 0.428161 0.943817 11.00000 -1.50000 AFIX 0 C531 1 0.648938 0.363564 0.950557 11.00000 0.03068 0.03061 = 0.01571 0.00756 -0.00646 -0.00510 AFIX 137 H53A 2 0.544577 0.363651 0.942659 11.00000 -1.50000 H53B 2 0.660804 0.362233 0.984316 11.00000 -1.50000 H53C 2 0.695889 0.341001 0.936297 11.00000 -1.50000 AFIX 0 C541 1 0.631557 0.436015 0.949070 11.00000 0.04643 0.03021 = 0.01553 -0.00444 -0.00614 0.00598 AFIX 137 H54A 2 0.682147 0.460059 0.940716 11.00000 -1.50000 H54B 2 0.620888 0.434691 0.982830 11.00000 -1.50000 H54C 2 0.534652 0.435597 0.934400 11.00000 -1.50000 AFIX 0 PT2 7 1.386387 0.267287 0.530149 11.00000 0.01528 0.01457 = 0.01657 0.00205 -0.00035 -0.00028 CU2 6 1.496459 0.319458 0.467426 11.00000 0.02115 0.01509 = 0.01646 -0.00115 0.00225 -0.00274 P2 5 1.170276 0.236627 0.526911 11.00000 0.01787 0.01389 = 0.01673 0.00076 0.00016 -0.00156 O2 4 1.057822 0.269291 0.550848 11.00000 0.01810 0.01710 = 0.02138 0.00071 0.00223 -0.00207 N112 3 1.383221 0.359772 0.497356 11.00000 0.02474 0.01491 = 0.01316 0.00043 -0.00191 -0.00306 N122 3 1.233293 0.315440 0.533217 11.00000 0.01560 0.02020 = 0.01339 0.00005 -0.00211 0.00085 N212 3 1.643143 0.372238 0.450047 11.00000 0.02486 0.01797 = 0.01414 0.00127 -0.00278 -0.00463 N312 3 1.590811 0.298101 0.413132 11.00000 0.01841 0.01773 = 0.01877 -0.00204 -0.00341 -0.00096 C12 1 1.578364 0.299167 0.547328 11.00000 0.02003 0.02717 = 0.02387 0.00542 -0.00737 -0.00507 H12A 2 1.647876 0.303973 0.522007 11.00000 0.01653 H12B 2 1.633628 0.283306 0.569836 11.00000 0.04581 H12C 2 1.563514 0.324255 0.562164 11.00000 0.02090 C22 1 1.524662 0.220529 0.528124 11.00000 0.01876 0.03177 = 0.04882 0.00521 0.00194 0.00898 AFIX 137 H22A 2 1.621231 0.228943 0.517532 11.00000 -1.50000 H22B 2 1.485444 0.201043 0.506663 11.00000 -1.50000 H22C 2 1.533421 0.209247 0.559209 11.00000 -1.50000 AFIX 0 C112 1 1.556133 0.404146 0.465138 11.00000 0.03067 0.01667 = 0.01766 0.00273 -0.00276 -0.00742 H112 2 1.586877 0.429649 0.459626 11.00000 0.03868 C122 1 1.431242 0.397745 0.489416 11.00000 0.03036 0.01565 = 0.01450 -0.00129 -0.00543 -0.00348 C132 1 1.343060 0.429401 0.506938 11.00000 0.03986 0.01181 = 0.01951 -0.00048 -0.00312 -0.00566 AFIX 43 H132 2 1.374727 0.455345 0.502245 11.00000 -1.20000 AFIX 0 C142 1 1.218036 0.422923 0.529580 11.00000 0.03352 0.01794 = 0.01823 -0.00367 -0.00330 0.00279 AFIX 43 H142 2 1.161492 0.444214 0.540247 11.00000 -1.20000 AFIX 0 C152 1 1.168705 0.383847 0.537869 11.00000 0.02474 0.01282 = 0.01195 -0.00407 -0.00562 0.00130 C162 1 1.037434 0.373620 0.558453 11.00000 0.02217 0.02450 = 0.01539 -0.00658 -0.00398 0.00675 AFIX 43 H162 2 0.974320 0.393322 0.569740 11.00000 -1.20000 AFIX 0 C172 1 0.997028 0.334827 0.562775 11.00000 0.01733 0.02103 = 0.01674 -0.00024 -0.00258 0.00329 AFIX 43 H172 2 0.904248 0.327530 0.574588 11.00000 -1.20000 AFIX 0 C182 1 1.098473 0.307460 0.549043 11.00000 0.01969 0.02034 = 0.01324 -0.00052 -0.00334 0.00126 C192 1 1.263608 0.353218 0.522749 11.00000 0.02089 0.01299 = 0.01120 -0.00306 -0.00582 0.00032 C212 1 1.789863 0.371634 0.471067 11.00000 0.02695 0.02226 = 0.02517 0.00306 -0.00581 -0.00637 AFIX 137 H21G 2 1.781344 0.371983 0.504926 11.00000 -1.50000 H21H 2 1.844822 0.394463 0.460853 11.00000 -1.50000 H21I 2 1.841272 0.348053 0.461441 11.00000 -1.50000 AFIX 0 C312 1 1.648285 0.366275 0.399498 11.00000 0.03046 0.02378 = 0.01504 0.00329 0.00001 -0.00164 AFIX 23 H31C 2 1.730045 0.381502 0.386416 11.00000 -1.20000 H31D 2 1.556248 0.375793 0.385293 11.00000 -1.20000 AFIX 0 C322 1 1.668496 0.324165 0.387654 11.00000 0.01996 0.02491 = 0.01270 0.00158 -0.00362 0.00069 C332 1 1.755846 0.311951 0.351057 11.00000 0.02413 0.05022 = 0.01454 0.00082 0.00234 -0.00044 AFIX 43 H332 2 1.811471 0.330268 0.333990 11.00000 -1.20000 AFIX 0 C342 1 1.761142 0.273248 0.339763 11.00000 0.03721 0.04071 = 0.02259 -0.01011 0.00219 0.00943 AFIX 43 H342 2 1.819455 0.264734 0.314573 11.00000 -1.20000 AFIX 0 C352 1 1.681376 0.246773 0.365168 11.00000 0.03591 0.03050 = 0.02823 -0.00961 -0.00719 0.00726 AFIX 43 H352 2 1.683109 0.219946 0.357656 11.00000 -1.20000 AFIX 0 C362 1 1.599006 0.260303 0.401782 11.00000 0.02561 0.02184 = 0.02505 -0.00143 -0.00634 0.00006 AFIX 43 H362 2 1.545747 0.242100 0.419758 11.00000 -1.20000 AFIX 0 C412 1 1.086366 0.229489 0.468412 11.00000 0.02133 0.03123 = 0.01767 -0.00186 -0.00126 -0.00717 C422 1 1.084499 0.269071 0.444995 11.00000 0.06185 0.03494 = 0.02421 0.00891 -0.01290 -0.01652 AFIX 137 H42D 2 1.017770 0.286352 0.461620 11.00000 -1.50000 H42E 2 1.051271 0.266235 0.412806 11.00000 -1.50000 H42F 2 1.183254 0.280104 0.445488 11.00000 -1.50000 AFIX 0 C432 1 0.932093 0.212509 0.467514 11.00000 0.02708 0.05289 = 0.03886 0.00478 -0.00891 -0.01260 AFIX 137 H43D 2 0.934265 0.186069 0.479984 11.00000 -1.50000 H43E 2 0.895585 0.211947 0.435505 11.00000 -1.50000 H43F 2 0.867456 0.228617 0.486476 11.00000 -1.50000 AFIX 0 C442 1 1.189390 0.202521 0.441033 11.00000 0.04261 0.06505 = 0.03515 -0.02803 0.00106 0.00424 AFIX 137 H44D 2 1.289417 0.212648 0.442649 11.00000 -1.50000 H44E 2 1.157422 0.201364 0.408569 11.00000 -1.50000 H44F 2 1.186728 0.176433 0.454503 11.00000 -1.50000 AFIX 0 C512 1 1.128643 0.196140 0.568103 11.00000 0.02731 0.01638 = 0.02922 0.00963 0.00109 -0.00310 C522 1 0.963928 0.191920 0.578665 11.00000 0.02950 0.04781 = 0.04439 0.02213 0.00366 -0.01038 AFIX 137 H52D 2 0.922295 0.217524 0.585204 11.00000 -1.50000 H52E 2 0.951145 0.175048 0.605691 11.00000 -1.50000 H52F 2 0.913891 0.180512 0.551796 11.00000 -1.50000 AFIX 0 C532 1 1.205760 0.207173 0.613318 11.00000 0.04127 0.02686 = 0.02973 0.01354 -0.00269 -0.00566 AFIX 137 H53D 2 1.311139 0.209358 0.607916 11.00000 -1.50000 H53E 2 1.187689 0.187141 0.636709 11.00000 -1.50000 H53F 2 1.167942 0.232100 0.624346 11.00000 -1.50000 AFIX 0 C542 1 1.190984 0.158093 0.550345 11.00000 0.05301 0.01769 = 0.05787 0.00579 0.00489 -0.00018 AFIX 137 H54D 2 1.139511 0.150505 0.521861 11.00000 -1.50000 H54E 2 1.178313 0.137900 0.573904 11.00000 -1.50000 H54F 2 1.295318 0.161346 0.543823 11.00000 -1.50000 AFIX 0 PT3 7 0.103087 0.571290 0.778143 11.00000 0.01724 0.01276 = 0.01097 0.00001 -0.00179 0.00237 CU3 6 -0.001610 0.599653 0.696437 11.00000 0.02136 0.01473 = 0.01630 0.00238 -0.00556 0.00143 P3 5 0.315190 0.585800 0.813491 11.00000 0.02125 0.01675 = 0.01349 -0.00339 -0.00535 0.00528 O3 4 0.431247 0.554770 0.788443 11.00000 0.02151 0.01785 = 0.01716 -0.00242 -0.00443 0.00595 N113 3 0.116450 0.561524 0.664348 11.00000 0.02483 0.01656 = 0.01142 0.00114 -0.00193 -0.00442 N123 3 0.262823 0.550947 0.728346 11.00000 0.01779 0.01343 = 0.01182 -0.00121 -0.00047 -0.00081 N213 3 -0.144038 0.592686 0.630928 11.00000 0.02066 0.02493 = 0.01979 0.00737 -0.00672 -0.00651 N313 3 -0.102443 0.649084 0.699979 11.00000 0.02063 0.01752 = 0.02705 0.00608 -0.00421 -0.00028 C13 1 -0.084052 0.544007 0.748874 11.00000 0.01980 0.02276 = 0.01664 0.00586 -0.00057 -0.00257 H13A 2 -0.163554 0.560284 0.737290 11.00000 0.03692 H13B 2 -0.124617 0.529034 0.774353 11.00000 0.01450 H13C 2 -0.061492 0.525739 0.724104 11.00000 0.02569 C23 1 -0.044039 0.590877 0.826636 11.00000 0.02779 0.03449 = 0.02029 0.00000 0.00138 0.00245 AFIX 137 H23A 2 -0.140609 0.593705 0.812128 11.00000 -1.50000 H23B 2 -0.011617 0.616050 0.838677 11.00000 -1.50000 H23C 2 -0.049890 0.572195 0.852174 11.00000 -1.50000 AFIX 0 C113 1 -0.055097 0.569004 0.602069 11.00000 0.02713 0.02932 = 0.01427 0.00108 -0.00439 -0.00911 H113 2 -0.081207 0.564659 0.570646 11.00000 0.03862 C123 1 0.071565 0.552858 0.618878 11.00000 0.02594 0.02107 = 0.01196 0.00048 -0.00194 -0.00838 C133 1 0.162873 0.527541 0.591246 11.00000 0.03317 0.02649 = 0.01200 -0.00314 -0.00115 -0.01203 AFIX 43 H133 2 0.133896 0.521299 0.560451 11.00000 -1.20000 AFIX 0 C143 1 0.287970 0.512738 0.608483 11.00000 0.03517 0.01771 = 0.01437 -0.00517 0.00671 -0.00818 AFIX 43 H143 2 0.347190 0.496609 0.589592 11.00000 -1.20000 AFIX 0 C153 1 0.333046 0.521225 0.655692 11.00000 0.02668 0.01624 = 0.01372 -0.00285 0.00320 -0.00342 C163 1 0.460677 0.508537 0.676267 11.00000 0.02556 0.01994 = 0.02001 -0.00556 0.00743 -0.00125 AFIX 43 H163 2 0.524398 0.491876 0.659639 11.00000 -1.20000 AFIX 0 C173 1 0.497401 0.519971 0.721482 11.00000 0.02027 0.01514 = 0.02179 -0.00296 0.00047 0.00185 AFIX 43 H173 2 0.588546 0.513167 0.735193 11.00000 -1.20000 AFIX 0 C183 1 0.395387 0.541505 0.745104 11.00000 0.02072 0.01341 = 0.01446 -0.00053 -0.00258 -0.00090 C193 1 0.235213 0.544472 0.682116 11.00000 0.01992 0.01459 = 0.01245 0.00058 0.00107 -0.00472 C213 1 -0.292031 0.576610 0.637182 11.00000 0.02515 0.03857 = 0.02422 0.00352 -0.00481 -0.01318 AFIX 137 H21J 2 -0.284725 0.549824 0.648339 11.00000 -1.50000 H21K 2 -0.344570 0.577037 0.607474 11.00000 -1.50000 H21L 2 -0.345158 0.592285 0.659890 11.00000 -1.50000 AFIX 0 C313 1 -0.148393 0.633707 0.618462 11.00000 0.02863 0.02973 = 0.02472 0.01732 -0.00676 -0.00264 AFIX 23 H31E 2 -0.226557 0.638042 0.595145 11.00000 -1.20000 H31F 2 -0.054079 0.641227 0.604375 11.00000 -1.20000 AFIX 0 C323 1 -0.176861 0.659001 0.660839 11.00000 0.02083 0.01732 = 0.03227 0.01421 -0.00713 -0.00393 C333 1 -0.269704 0.690844 0.660048 11.00000 0.02956 0.02402 = 0.05216 0.01877 -0.00991 0.00042 AFIX 43 H333 2 -0.321854 0.697168 0.632485 11.00000 -1.20000 AFIX 0 C343 1 -0.286117 0.713026 0.698733 11.00000 0.03386 0.02259 = 0.06600 0.01535 -0.00516 0.00695 AFIX 43 H343 2 -0.348702 0.735019 0.698279 11.00000 -1.20000 AFIX 0 C353 1 -0.209985 0.703075 0.739005 11.00000 0.03187 0.01627 = 0.05617 0.00245 0.00068 0.00031 AFIX 43 H353 2 -0.220009 0.718046 0.766462 11.00000 -1.20000 AFIX 0 C363 1 -0.119297 0.670857 0.738140 11.00000 0.02505 0.01432 = 0.03929 0.00074 -0.00248 0.00175 AFIX 43 H363 2 -0.067271 0.663957 0.765528 11.00000 -1.20000 AFIX 0 C413 1 0.401674 0.633878 0.800966 11.00000 0.02610 0.02158 = 0.03467 -0.00889 -0.00551 -0.00004 C423 1 0.420911 0.635927 0.748180 11.00000 0.09525 0.03710 = 0.04401 0.01848 -0.02493 -0.03232 AFIX 137 H42G 2 0.498335 0.617979 0.738742 11.00000 -1.50000 H42H 2 0.447686 0.662412 0.739261 11.00000 -1.50000 H42I 2 0.328995 0.628699 0.732834 11.00000 -1.50000 AFIX 0 C433 1 0.547638 0.642799 0.823442 11.00000 0.04023 0.06612 = 0.05570 0.01549 -0.01831 -0.02667 AFIX 137 H43G 2 0.535172 0.645129 0.857059 11.00000 -1.50000 H43H 2 0.585708 0.667248 0.811064 11.00000 -1.50000 H43I 2 0.616624 0.621801 0.816769 11.00000 -1.50000 AFIX 0 C443 1 0.289642 0.665510 0.813123 11.00000 0.05321 0.02675 = 0.15911 -0.01543 0.01660 0.00338 AFIX 137 H44G 2 0.194767 0.658982 0.799217 11.00000 -1.50000 H44H 2 0.323049 0.690529 0.801010 11.00000 -1.50000 H44I 2 0.279728 0.667173 0.846885 11.00000 -1.50000 AFIX 0 C513 1 0.344880 0.569137 0.874522 11.00000 0.03471 0.04262 = 0.01430 -0.00114 -0.00821 0.01192 C523 1 0.507364 0.566708 0.888607 11.00000 0.04688 0.03491 = 0.02943 -0.00251 -0.02097 0.00953 AFIX 137 H52G 2 0.563161 0.554733 0.863469 11.00000 -1.50000 H52H 2 0.517304 0.550979 0.916757 11.00000 -1.50000 H52I 2 0.544989 0.592868 0.894555 11.00000 -1.50000 AFIX 0 C533 1 0.278057 0.528254 0.876168 11.00000 0.04144 0.05070 = 0.02468 0.02114 -0.00373 0.00008 AFIX 137 H53G 2 0.174997 0.529497 0.866795 11.00000 -1.50000 H53H 2 0.285403 0.518029 0.907806 11.00000 -1.50000 H53I 2 0.331163 0.511167 0.854953 11.00000 -1.50000 AFIX 0 C543 1 0.264549 0.596539 0.907493 11.00000 0.06261 0.09185 = 0.01719 -0.01473 -0.00875 0.03636 AFIX 137 H54G 2 0.311395 0.622101 0.906939 11.00000 -1.50000 H54H 2 0.268538 0.586037 0.939056 11.00000 -1.50000 H54I 2 0.162294 0.599020 0.897592 11.00000 -1.50000 AFIX 0 PART 1 SAME O42 > C424 O41 4 0.803923 0.433050 0.606253 21.00000 0.03453 0.02923 = 0.02667 -0.00371 0.00533 0.01089 C114 1 0.741932 0.423533 0.649426 21.00000 0.03974 0.03997 = 0.04290 0.00455 0.01378 -0.00362 AFIX 23 H11D 2 0.634090 0.425390 0.647233 21.00000 -1.20000 H11E 2 0.775852 0.442247 0.673202 21.00000 -1.20000 AFIX 0 C214 1 0.783682 0.383934 0.663446 21.00000 0.03603 0.04278 = 0.04636 0.01045 0.01955 -0.00831 AFIX 137 H21M 2 0.753412 0.365531 0.639335 21.00000 -1.50000 H21N 2 0.735438 0.377348 0.692668 21.00000 -1.50000 H21O 2 0.889965 0.382584 0.667662 21.00000 -1.50000 AFIX 0 C314 1 0.749822 0.468257 0.586953 21.00000 0.04131 0.03394 = 0.04064 0.01012 0.01318 0.01408 AFIX 23 H31G 2 0.773285 0.490230 0.607809 21.00000 -1.20000 H31H 2 0.642250 0.466805 0.583331 21.00000 -1.20000 AFIX 0 C414 1 0.820363 0.474458 0.540172 21.00000 0.04206 0.01984 = 0.02387 0.00279 -0.00302 0.01100 AFIX 137 H41A 2 0.926983 0.473950 0.543714 21.00000 -1.50000 H41B 2 0.790077 0.499643 0.527618 21.00000 -1.50000 H41C 2 0.789700 0.453797 0.518898 21.00000 -1.50000 AFIX 0 PART 2 O42 4 0.776158 0.446098 0.627370 -21.00000 0.04603 0.04410 = 0.03810 0.01017 -0.00098 0.00306 C124 1 0.743196 0.422079 0.666078 -21.00000 0.04588 0.04601 = 0.04746 -0.00163 0.00687 -0.00978 AFIX 23 H12D 2 0.635988 0.418468 0.667889 -21.00000 -1.20000 H12E 2 0.775846 0.435170 0.694885 -21.00000 -1.20000 AFIX 0 C224 1 0.814107 0.383965 0.662923 -21.00000 0.03813 0.04125 = 0.04632 0.01935 0.02587 -0.00441 AFIX 137 H22D 2 0.758444 0.367364 0.641625 -21.00000 -1.50000 H22E 2 0.817289 0.371939 0.693706 -21.00000 -1.50000 H22F 2 0.913918 0.387153 0.651333 -21.00000 -1.50000 AFIX 0 C324 1 0.676048 0.439738 0.588916 -21.00000 0.04887 0.02825 = 0.03934 -0.01044 -0.00294 0.01637 AFIX 23 H32A 2 0.573294 0.441258 0.599384 -21.00000 -1.20000 H32B 2 0.692768 0.414013 0.574636 -21.00000 -1.20000 AFIX 0 C424 1 0.709540 0.471859 0.554993 -21.00000 0.06835 0.03571 = 0.02645 -0.00312 -0.01771 0.00901 AFIX 137 H42J 2 0.810560 0.469289 0.544258 -21.00000 -1.50000 H42K 2 0.697196 0.497024 0.570286 -21.00000 -1.50000 H42L 2 0.642600 0.470109 0.528420 -21.00000 -1.50000 AFIX 0 PART 0 C15 1 0.070425 0.493405 0.991241 11.00000 0.04905 0.03525 = 0.02650 -0.00877 -0.00081 -0.01520 AFIX 23 H15A 2 0.137931 0.515829 0.990062 11.00000 -1.20000 H15B 2 0.056788 0.483862 0.959127 11.00000 -1.20000 AFIX 0 C25 1 0.141049 0.461519 1.019954 11.00000 0.05609 0.04713 = 0.03309 -0.00661 -0.00194 -0.01794 AFIX 23 H25A 2 0.166725 0.471853 1.050979 11.00000 -1.20000 H25B 2 0.070192 0.440120 1.024212 11.00000 -1.20000 AFIX 0 C35 1 0.276047 0.446047 0.997294 11.00000 0.06480 0.09885 = 0.05332 -0.01155 -0.00680 -0.00875 AFIX 137 H35A 2 0.250880 0.435693 0.966622 11.00000 -1.50000 H35B 2 0.317905 0.425333 1.016486 11.00000 -1.50000 H35C 2 0.347658 0.466995 0.993951 11.00000 -1.50000 AFIX 0 HKLF 4 REM jk341 in P2(1)/c REM wR2 = 0.0892, GooF = S = 1.094, Restrained GooF = 1.091 for all data REM R1 = 0.0449 for 22296 Fo > 4sig(Fo) and 0.0564 for all 26269 data REM 1114 parameters refined using 181 restraints END WGHT 0.0001 42.7218 REM Highest difference peak 2.358, deepest hole -1.662, 1-sigma level 0.179 Q1 1 0.1607 0.5725 0.7604 11.00000 0.05 2.36 Q2 1 0.1726 0.5708 0.7898 11.00000 0.05 2.24 Q3 1 0.4742 0.3624 0.8570 11.00000 0.05 2.20 Q4 1 1.3348 0.2681 0.5479 11.00000 0.05 2.19 Q5 1 1.3152 0.2673 0.5157 11.00000 0.05 2.15 Q6 1 0.4530 0.3630 0.8212 11.00000 0.05 1.76 Q7 1 1.3910 0.2918 0.5388 11.00000 0.05 1.54 Q8 1 0.0373 0.5720 0.8027 11.00000 0.05 1.51 Q9 1 0.6099 0.3625 0.8503 11.00000 0.05 1.51 Q10 1 0.6045 0.3645 0.8099 11.00000 0.05 1.45 Q11 1 0.5307 0.3376 0.8499 11.00000 0.05 1.40 Q12 1 0.0932 0.5963 0.7606 11.00000 0.05 1.35 Q13 1 1.3865 0.2443 0.5401 11.00000 0.05 1.34 Q14 1 0.5316 0.3874 0.8496 11.00000 0.05 1.27 Q15 1 1.4700 0.2663 0.5440 11.00000 0.05 1.24 Q16 1 1.2848 0.2371 0.5365 11.00000 0.05 1.20 Q17 1 1.4295 0.2678 0.5044 11.00000 0.05 1.18 Q18 1 0.1067 0.5956 0.7922 11.00000 0.05 1.17 ; _shelx_res_checksum 88870 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.53095(2) 0.36245(2) 0.83604(2) 0.01325(4) Uani 1 1 d . . . . . Cu1 Cu 0.44713(6) 0.35914(2) 0.74660(2) 0.01930(11) Uani 1 1 d . . . . . P1 P 0.71067(12) 0.39781(3) 0.86770(4) 0.0149(2) Uani 1 1 d . . . . . O1 O 0.8547(3) 0.36817(10) 0.86065(11) 0.0187(6) Uani 1 1 d . . . . . N111 N 0.5999(4) 0.32168(11) 0.73496(12) 0.0161(7) Uani 1 1 d . . . . . N121 N 0.7207(4) 0.33862(11) 0.80236(12) 0.0148(7) Uani 1 1 d . . . . . N211 N 0.3486(4) 0.32963(12) 0.68010(13) 0.0213(8) Uani 1 1 d . . . . . N311 N 0.3267(4) 0.40192(12) 0.72679(13) 0.0198(8) Uani 1 1 d . . . . . C11 C 0.3897(5) 0.31671(15) 0.81696(16) 0.0205(9) Uani 1 1 d D . . . . H11A H 0.313(4) 0.3219(17) 0.7943(12) 0.06(2) Uiso 1 1 d D . . . . H11B H 0.341(5) 0.3086(14) 0.8453(10) 0.032(16) Uiso 1 1 d D . . . . H11C H 0.441(5) 0.2935(10) 0.8057(14) 0.030(15) Uiso 1 1 d D . . . . C21 C 0.3505(5) 0.38604(16) 0.86801(16) 0.0232(10) Uani 1 1 d . . . . . H21A H 0.263113 0.380980 0.849128 0.035 Uiso 1 1 calc R U . . . H21B H 0.363974 0.414100 0.871421 0.035 Uiso 1 1 calc R U . . . H21C H 0.338551 0.374254 0.898686 0.035 Uiso 1 1 calc R U . . . C111 C 0.4625(5) 0.30307(14) 0.66746(15) 0.0219(9) Uani 1 1 d D . . . . H111 H 0.453(6) 0.2884(15) 0.6396(13) 0.033(16) Uiso 1 1 d D . . . . C121 C 0.5849(5) 0.29953(14) 0.69410(15) 0.0192(9) Uani 1 1 d . . . . . C131 C 0.7063(6) 0.27445(15) 0.68119(16) 0.0256(10) Uani 1 1 d . . . . . H131 H 0.697735 0.258964 0.654060 0.031 Uiso 1 1 calc R U . . . C141 C 0.8296(6) 0.27257(15) 0.70643(17) 0.0261(10) Uani 1 1 d . . . . . H141 H 0.907042 0.256123 0.696808 0.031 Uiso 1 1 calc R U . . . C151 C 0.8456(5) 0.29554(14) 0.74844(16) 0.0209(9) Uani 1 1 d . . . . . C161 C 0.9701(5) 0.29822(15) 0.77512(17) 0.0247(10) Uani 1 1 d . . . . . H161 H 1.053094 0.283024 0.767364 0.030 Uiso 1 1 calc R U . . . C171 C 0.9767(5) 0.32293(15) 0.81348(16) 0.0220(9) Uani 1 1 d . . . . . H171 H 1.064108 0.326084 0.831024 0.026 Uiso 1 1 calc R U . . . C181 C 0.8500(5) 0.34254(13) 0.82467(15) 0.0179(9) Uani 1 1 d . . . . . C191 C 0.7195(5) 0.31763(13) 0.76121(14) 0.0160(8) Uani 1 1 d . . . . . C211 C 0.2030(5) 0.31178(17) 0.67723(18) 0.0280(11) Uani 1 1 d . . . . . H21D H 0.200276 0.288672 0.697001 0.042 Uiso 1 1 calc R U . . . H21E H 0.182248 0.304354 0.645049 0.042 Uiso 1 1 calc R U . . . H21F H 0.129234 0.330398 0.687709 0.042 Uiso 1 1 calc R U . . . C311 C 0.3509(6) 0.36653(14) 0.65415(15) 0.0220(9) Uani 1 1 d . . . . . H31A H 0.297992 0.363264 0.624357 0.026 Uiso 1 1 calc R U . . . H31B H 0.453302 0.373662 0.647157 0.026 Uiso 1 1 calc R U . . . C321 C 0.2796(5) 0.39892(14) 0.68208(15) 0.0197(9) Uani 1 1 d . . . . . C331 C 0.1770(5) 0.42391(14) 0.66366(15) 0.0214(9) Uani 1 1 d . . . . . H331 H 0.145834 0.421165 0.632347 0.026 Uiso 1 1 calc R U . . . C341 C 0.1192(5) 0.45326(15) 0.69138(17) 0.0251(10) Uani 1 1 d . . . . . H341 H 0.048238 0.470723 0.679301 0.030 Uiso 1 1 calc R U . . . C351 C 0.1675(5) 0.45646(14) 0.73704(16) 0.0198(9) Uani 1 1 d . . . . . H351 H 0.130637 0.476240 0.756712 0.024 Uiso 1 1 calc R U . . . C361 C 0.2702(5) 0.43030(14) 0.75317(15) 0.0195(9) Uani 1 1 d . . . . . H361 H 0.302446 0.432456 0.784438 0.023 Uiso 1 1 calc R U . . . C411 C 0.7738(5) 0.44294(14) 0.83856(15) 0.0196(9) Uani 1 1 d . . . . . C421 C 0.8030(6) 0.43128(15) 0.78783(16) 0.0256(10) Uani 1 1 d . . . . . H42A H 0.886271 0.413422 0.786731 0.038 Uiso 1 1 calc R U . . . H42B H 0.825106 0.454519 0.769598 0.038 Uiso 1 1 calc R U . . . H42C H 0.716154 0.418486 0.774919 0.038 Uiso 1 1 calc R U . . . C431 C 0.9125(6) 0.46156(17) 0.85887(18) 0.0320(12) Uani 1 1 d . . . . . H43A H 0.891156 0.472218 0.889601 0.048 Uiso 1 1 calc R U . . . H43B H 0.945470 0.482438 0.838376 0.048 Uiso 1 1 calc R U . . . H43C H 0.989477 0.441895 0.861606 0.048 Uiso 1 1 calc R U . . . C441 C 0.6472(6) 0.47193(16) 0.83850(18) 0.0287(11) Uani 1 1 d . . . . . H44A H 0.558485 0.459221 0.826831 0.043 Uiso 1 1 calc R U . . . H44B H 0.671424 0.493951 0.818478 0.043 Uiso 1 1 calc R U . . . H44C H 0.630582 0.481193 0.870169 0.043 Uiso 1 1 calc R U . . . C511 C 0.7208(5) 0.40110(15) 0.93227(15) 0.0210(9) Uani 1 1 d . . . . . C521 C 0.8781(6) 0.40291(17) 0.95133(17) 0.0287(11) Uani 1 1 d . . . . . H52A H 0.936485 0.382248 0.937244 0.043 Uiso 1 1 calc R U . . . H52B H 0.876774 0.399491 0.985058 0.043 Uiso 1 1 calc R U . . . H52C H 0.921128 0.428161 0.943817 0.043 Uiso 1 1 calc R U . . . C531 C 0.6489(5) 0.36356(16) 0.95056(16) 0.0257(11) Uani 1 1 d . . . . . H53A H 0.544577 0.363651 0.942659 0.039 Uiso 1 1 calc R U . . . H53B H 0.660804 0.362233 0.984316 0.039 Uiso 1 1 calc R U . . . H53C H 0.695889 0.341001 0.936297 0.039 Uiso 1 1 calc R U . . . C541 C 0.6316(6) 0.43601(17) 0.94907(16) 0.0307(12) Uani 1 1 d . . . . . H54A H 0.682147 0.460059 0.940716 0.046 Uiso 1 1 calc R U . . . H54B H 0.620888 0.434691 0.982830 0.046 Uiso 1 1 calc R U . . . H54C H 0.534652 0.435597 0.934400 0.046 Uiso 1 1 calc R U . . . Pt2 Pt 1.38639(2) 0.26729(2) 0.53015(2) 0.01548(4) Uani 1 1 d . . . . . Cu2 Cu 1.49646(6) 0.31946(2) 0.46743(2) 0.01756(11) Uani 1 1 d . . . . . P2 P 1.17028(12) 0.23663(4) 0.52691(4) 0.0162(2) Uani 1 1 d . . . . . O2 O 1.0578(3) 0.26929(10) 0.55085(11) 0.0188(6) Uani 1 1 d . . . . . N112 N 1.3832(4) 0.35977(11) 0.49736(12) 0.0176(7) Uani 1 1 d . . . . . N122 N 1.2333(4) 0.31544(12) 0.53322(12) 0.0164(7) Uani 1 1 d . . . . . N212 N 1.6431(4) 0.37224(12) 0.45005(12) 0.0190(8) Uani 1 1 d . . . . . N312 N 1.5908(4) 0.29810(12) 0.41313(12) 0.0183(8) Uani 1 1 d . . . . . C12 C 1.5784(5) 0.29917(16) 0.54733(16) 0.0237(10) Uani 1 1 d D . . . . H12A H 1.648(4) 0.3040(12) 0.5220(11) 0.017(12) Uiso 1 1 d D . . . . H12B H 1.634(5) 0.2833(13) 0.5698(12) 0.046(19) Uiso 1 1 d D . . . . H12C H 1.564(5) 0.3243(8) 0.5622(13) 0.021(14) Uiso 1 1 d D . . . . C22 C 1.5247(5) 0.22053(17) 0.5281(2) 0.0331(12) Uani 1 1 d . . . . . H22A H 1.621231 0.228943 0.517532 0.050 Uiso 1 1 calc R U . . . H22B H 1.485444 0.201043 0.506663 0.050 Uiso 1 1 calc R U . . . H22C H 1.533421 0.209247 0.559209 0.050 Uiso 1 1 calc R U . . . C112 C 1.5561(5) 0.40415(15) 0.46514(15) 0.0217(9) Uani 1 1 d D . . . . H112 H 1.587(6) 0.4296(8) 0.460(2) 0.039(17) Uiso 1 1 d D . . . . C122 C 1.4312(5) 0.39775(14) 0.48942(15) 0.0202(9) Uani 1 1 d . . . . . C132 C 1.3431(6) 0.42940(14) 0.50694(16) 0.0237(10) Uani 1 1 d . . . . . H132 H 1.374727 0.455345 0.502245 0.028 Uiso 1 1 calc R U . . . C142 C 1.2180(5) 0.42292(15) 0.52958(16) 0.0232(10) Uani 1 1 d . . . . . H142 H 1.161492 0.444214 0.540247 0.028 Uiso 1 1 calc R U . . . C152 C 1.1687(5) 0.38385(13) 0.53787(14) 0.0165(8) Uani 1 1 d . . . . . C162 C 1.0374(5) 0.37362(15) 0.55845(15) 0.0207(9) Uani 1 1 d . . . . . H162 H 0.974320 0.393322 0.569740 0.025 Uiso 1 1 calc R U . . . C172 C 0.9970(5) 0.33483(14) 0.56278(14) 0.0184(9) Uani 1 1 d . . . . . H172 H 0.904248 0.327530 0.574588 0.022 Uiso 1 1 calc R U . . . C182 C 1.0985(5) 0.30746(14) 0.54904(14) 0.0178(9) Uani 1 1 d . . . . . C192 C 1.2636(5) 0.35322(13) 0.52275(14) 0.0150(8) Uani 1 1 d . . . . . C212 C 1.7899(5) 0.37163(16) 0.47107(17) 0.0248(10) Uani 1 1 d . . . . . H21G H 1.781344 0.371983 0.504926 0.037 Uiso 1 1 calc R U . . . H21H H 1.844822 0.394463 0.460853 0.037 Uiso 1 1 calc R U . . . H21I H 1.841272 0.348053 0.461441 0.037 Uiso 1 1 calc R U . . . C312 C 1.6483(5) 0.36628(15) 0.39950(15) 0.0231(10) Uani 1 1 d . . . . . H31C H 1.730045 0.381502 0.386416 0.028 Uiso 1 1 calc R U . . . H31D H 1.556248 0.375793 0.385293 0.028 Uiso 1 1 calc R U . . . C322 C 1.6685(5) 0.32417(15) 0.38765(14) 0.0192(9) Uani 1 1 d . . . . . C332 C 1.7558(5) 0.31195(18) 0.35106(16) 0.0296(12) Uani 1 1 d . . . . . H332 H 1.811471 0.330268 0.333990 0.036 Uiso 1 1 calc R U . . . C342 C 1.7611(6) 0.27325(18) 0.33976(18) 0.0335(13) Uani 1 1 d . . . . . H342 H 1.819455 0.264734 0.314573 0.040 Uiso 1 1 calc R U . . . C352 C 1.6814(6) 0.24677(18) 0.36517(18) 0.0316(12) Uani 1 1 d . . . . . H352 H 1.683109 0.219946 0.357656 0.038 Uiso 1 1 calc R U . . . C362 C 1.5990(5) 0.26030(15) 0.40178(17) 0.0242(10) Uani 1 1 d . . . . . H362 H 1.545747 0.242100 0.419758 0.029 Uiso 1 1 calc R U . . . C412 C 1.0864(5) 0.22949(16) 0.46841(15) 0.0234(10) Uani 1 1 d . . . . . C422 C 1.0845(7) 0.26907(19) 0.44500(19) 0.0404(15) Uani 1 1 d . . . . . H42D H 1.017770 0.286352 0.461620 0.061 Uiso 1 1 calc R U . . . H42E H 1.051271 0.266235 0.412806 0.061 Uiso 1 1 calc R U . . . H42F H 1.183254 0.280104 0.445488 0.061 Uiso 1 1 calc R U . . . C432 C 0.9321(6) 0.2125(2) 0.4675(2) 0.0396(14) Uani 1 1 d . . . . . H43D H 0.934265 0.186069 0.479984 0.059 Uiso 1 1 calc R U . . . H43E H 0.895585 0.211947 0.435505 0.059 Uiso 1 1 calc R U . . . H43F H 0.867456 0.228617 0.486476 0.059 Uiso 1 1 calc R U . . . C442 C 1.1894(7) 0.2025(2) 0.4410(2) 0.0476(17) Uani 1 1 d . . . . . H44D H 1.289417 0.212648 0.442649 0.071 Uiso 1 1 calc R U . . . H44E H 1.157422 0.201364 0.408569 0.071 Uiso 1 1 calc R U . . . H44F H 1.186728 0.176433 0.454503 0.071 Uiso 1 1 calc R U . . . C512 C 1.1286(5) 0.19614(15) 0.56810(17) 0.0243(10) Uani 1 1 d . . . . . C522 C 0.9639(6) 0.1919(2) 0.5787(2) 0.0406(15) Uani 1 1 d . . . . . H52D H 0.922295 0.217524 0.585204 0.061 Uiso 1 1 calc R U . . . H52E H 0.951145 0.175048 0.605691 0.061 Uiso 1 1 calc R U . . . H52F H 0.913891 0.180512 0.551796 0.061 Uiso 1 1 calc R U . . . C532 C 1.2058(6) 0.20717(17) 0.61332(18) 0.0326(12) Uani 1 1 d . . . . . H53D H 1.311139 0.209358 0.607916 0.049 Uiso 1 1 calc R U . . . H53E H 1.187689 0.187141 0.636709 0.049 Uiso 1 1 calc R U . . . H53F H 1.167942 0.232100 0.624346 0.049 Uiso 1 1 calc R U . . . C542 C 1.1910(7) 0.15809(18) 0.5503(2) 0.0428(14) Uani 1 1 d . . . . . H54D H 1.139511 0.150505 0.521861 0.064 Uiso 1 1 calc R U . . . H54E H 1.178313 0.137900 0.573904 0.064 Uiso 1 1 calc R U . . . H54F H 1.295318 0.161346 0.543823 0.064 Uiso 1 1 calc R U . . . Pt3 Pt 0.10309(2) 0.57129(2) 0.77814(2) 0.01367(4) Uani 1 1 d . . . . . Cu3 Cu -0.00161(6) 0.59965(2) 0.69644(2) 0.01749(11) Uani 1 1 d . . . . . P3 P 0.31519(12) 0.58580(4) 0.81349(4) 0.0172(2) Uani 1 1 d . . . . . O3 O 0.4312(3) 0.55477(10) 0.78844(10) 0.0189(6) Uani 1 1 d . . . . . N113 N 0.1164(4) 0.56152(12) 0.66435(12) 0.0176(7) Uani 1 1 d . . . . . N123 N 0.2628(4) 0.55095(11) 0.72835(11) 0.0143(7) Uani 1 1 d . . . . . N213 N -0.1440(4) 0.59269(13) 0.63093(13) 0.0218(8) Uani 1 1 d . . . . . N313 N -0.1024(4) 0.64908(12) 0.69998(14) 0.0218(8) Uani 1 1 d . . . . . C13 C -0.0841(5) 0.54401(15) 0.74887(15) 0.0197(9) Uani 1 1 d D . . . . H13A H -0.164(4) 0.5603(13) 0.7373(14) 0.037(17) Uiso 1 1 d D . . . . H13B H -0.125(4) 0.5290(11) 0.7744(10) 0.015(12) Uiso 1 1 d D . . . . H13C H -0.061(5) 0.5257(10) 0.7241(10) 0.026(14) Uiso 1 1 d D . . . . C23 C -0.0440(5) 0.59088(17) 0.82664(16) 0.0275(11) Uani 1 1 d . . . . . H23A H -0.140609 0.593705 0.812128 0.041 Uiso 1 1 calc R U . . . H23B H -0.011617 0.616050 0.838677 0.041 Uiso 1 1 calc R U . . . H23C H -0.049890 0.572195 0.852174 0.041 Uiso 1 1 calc R U . . . C113 C -0.0551(5) 0.56900(16) 0.60207(15) 0.0236(10) Uani 1 1 d D . . . . H113 H -0.081(6) 0.5647(19) 0.5706(9) 0.039(17) Uiso 1 1 d D . . . . C123 C 0.0716(5) 0.55286(14) 0.61888(14) 0.0197(9) Uani 1 1 d . . . . . C133 C 0.1629(5) 0.52754(16) 0.59125(15) 0.0239(10) Uani 1 1 d . . . . . H133 H 0.133896 0.521299 0.560451 0.029 Uiso 1 1 calc R U . . . C143 C 0.2880(5) 0.51274(14) 0.60848(15) 0.0224(10) Uani 1 1 d . . . . . H143 H 0.347190 0.496609 0.589592 0.027 Uiso 1 1 calc R U . . . C153 C 0.3330(5) 0.52123(14) 0.65569(14) 0.0189(9) Uani 1 1 d . . . . . C163 C 0.4607(5) 0.50854(15) 0.67627(15) 0.0218(9) Uani 1 1 d . . . . . H163 H 0.524398 0.491876 0.659639 0.026 Uiso 1 1 calc R U . . . C173 C 0.4974(5) 0.51997(14) 0.72148(15) 0.0191(9) Uani 1 1 d . . . . . H173 H 0.588546 0.513167 0.735193 0.023 Uiso 1 1 calc R U . . . C183 C 0.3954(5) 0.54151(13) 0.74510(14) 0.0162(8) Uani 1 1 d . . . . . C193 C 0.2352(5) 0.54447(13) 0.68212(14) 0.0157(8) Uani 1 1 d . . . . . C213 C -0.2920(5) 0.57661(18) 0.63718(17) 0.0293(12) Uani 1 1 d . . . . . H21J H -0.284725 0.549824 0.648339 0.044 Uiso 1 1 calc R U . . . H21K H -0.344570 0.577037 0.607474 0.044 Uiso 1 1 calc R U . . . H21L H -0.345158 0.592285 0.659890 0.044 Uiso 1 1 calc R U . . . C313 C -0.1484(5) 0.63371(16) 0.61846(17) 0.0277(11) Uani 1 1 d . . . . . H31E H -0.226557 0.638042 0.595145 0.033 Uiso 1 1 calc R U . . . H31F H -0.054079 0.641227 0.604375 0.033 Uiso 1 1 calc R U . . . C323 C -0.1769(5) 0.65900(15) 0.66084(17) 0.0235(10) Uani 1 1 d . . . . . C333 C -0.2697(6) 0.69084(17) 0.6600(2) 0.0353(13) Uani 1 1 d . . . . . H333 H -0.321854 0.697168 0.632485 0.042 Uiso 1 1 calc R U . . . C343 C -0.2861(6) 0.71303(18) 0.6987(2) 0.0408(14) Uani 1 1 d . . . . . H343 H -0.348702 0.735019 0.698279 0.049 Uiso 1 1 calc R U . . . C353 C -0.2100(6) 0.70307(17) 0.7390(2) 0.0348(12) Uani 1 1 d . . . . . H353 H -0.220009 0.718046 0.766462 0.042 Uiso 1 1 calc R U . . . C363 C -0.1193(5) 0.67086(15) 0.73814(19) 0.0262(10) Uani 1 1 d . . . . . H363 H -0.067271 0.663957 0.765528 0.031 Uiso 1 1 calc R U . . . C413 C 0.4017(5) 0.63388(16) 0.80097(18) 0.0275(11) Uani 1 1 d . . . . . C423 C 0.4209(9) 0.6359(2) 0.7482(2) 0.059(2) Uani 1 1 d . . . . . H42G H 0.498335 0.617979 0.738742 0.088 Uiso 1 1 calc R U . . . H42H H 0.447686 0.662412 0.739261 0.088 Uiso 1 1 calc R U . . . H42I H 0.328995 0.628699 0.732834 0.088 Uiso 1 1 calc R U . . . C433 C 0.5476(7) 0.6428(2) 0.8234(2) 0.054(2) Uani 1 1 d . . . . . H43G H 0.535172 0.645129 0.857059 0.081 Uiso 1 1 calc R U . . . H43H H 0.585708 0.667248 0.811064 0.081 Uiso 1 1 calc R U . . . H43I H 0.616624 0.621801 0.816769 0.081 Uiso 1 1 calc R U . . . C443 C 0.2896(9) 0.6655(2) 0.8131(4) 0.080(3) Uani 1 1 d . . . . . H44G H 0.194767 0.658982 0.799217 0.119 Uiso 1 1 calc R U . . . H44H H 0.323049 0.690529 0.801010 0.119 Uiso 1 1 calc R U . . . H44I H 0.279728 0.667173 0.846885 0.119 Uiso 1 1 calc R U . . . C513 C 0.3449(6) 0.56914(18) 0.87452(16) 0.0306(12) Uani 1 1 d . . . . . C523 C 0.5074(6) 0.56671(18) 0.88861(19) 0.0372(14) Uani 1 1 d . . . . . H52G H 0.563161 0.554733 0.863469 0.056 Uiso 1 1 calc R U . . . H52H H 0.517304 0.550979 0.916757 0.056 Uiso 1 1 calc R U . . . H52I H 0.544989 0.592868 0.894555 0.056 Uiso 1 1 calc R U . . . C533 C 0.2781(6) 0.5283(2) 0.87617(19) 0.0390(14) Uani 1 1 d . . . . . H53G H 0.174997 0.529497 0.866795 0.058 Uiso 1 1 calc R U . . . H53H H 0.285403 0.518029 0.907806 0.058 Uiso 1 1 calc R U . . . H53I H 0.331163 0.511167 0.854953 0.058 Uiso 1 1 calc R U . . . C543 C 0.2645(8) 0.5965(3) 0.90749(19) 0.057(2) Uani 1 1 d . . . . . H54G H 0.311395 0.622101 0.906939 0.086 Uiso 1 1 calc R U . . . H54H H 0.268538 0.586037 0.939056 0.086 Uiso 1 1 calc R U . . . H54I H 0.162294 0.599020 0.897592 0.086 Uiso 1 1 calc R U . . . O41 O 0.8039(6) 0.43305(19) 0.6063(2) 0.0301(14) Uani 0.666(9) 1 d D U P A 1 C114 C 0.7419(15) 0.4235(4) 0.6494(4) 0.041(2) Uani 0.666(9) 1 d D U P A 1 H11D H 0.634090 0.425390 0.647233 0.049 Uiso 0.666(9) 1 calc R U P A 1 H11E H 0.775852 0.442247 0.673202 0.049 Uiso 0.666(9) 1 calc R U P A 1 C214 C 0.784(2) 0.3839(5) 0.6634(9) 0.042(3) Uani 0.666(9) 1 d D U P A 1 H21M H 0.753412 0.365531 0.639335 0.062 Uiso 0.666(9) 1 calc R U P A 1 H21N H 0.735438 0.377348 0.692668 0.062 Uiso 0.666(9) 1 calc R U P A 1 H21O H 0.889965 0.382584 0.667662 0.062 Uiso 0.666(9) 1 calc R U P A 1 C314 C 0.7498(10) 0.4683(3) 0.5870(3) 0.039(2) Uani 0.666(9) 1 d D U P A 1 H31G H 0.773285 0.490230 0.607809 0.046 Uiso 0.666(9) 1 calc R U P A 1 H31H H 0.642250 0.466805 0.583331 0.046 Uiso 0.666(9) 1 calc R U P A 1 C414 C 0.8204(9) 0.4745(2) 0.5402(3) 0.0286(18) Uani 0.666(9) 1 d D U P A 1 H41A H 0.926983 0.473950 0.543714 0.043 Uiso 0.666(9) 1 calc R U P A 1 H41B H 0.790077 0.499643 0.527618 0.043 Uiso 0.666(9) 1 calc R U P A 1 H41C H 0.789700 0.453797 0.518898 0.043 Uiso 0.666(9) 1 calc R U P A 1 O42 O 0.7762(16) 0.4461(5) 0.6274(5) 0.043(3) Uani 0.334(9) 1 d D U P A 2 C124 C 0.743(3) 0.4221(8) 0.6661(8) 0.046(4) Uani 0.334(9) 1 d D U P A 2 H12D H 0.635988 0.418468 0.667889 0.056 Uiso 0.334(9) 1 calc R U P A 2 H12E H 0.775846 0.435170 0.694885 0.056 Uiso 0.334(9) 1 calc R U P A 2 C224 C 0.814(5) 0.3840(10) 0.6629(19) 0.042(6) Uani 0.334(9) 1 d D U P A 2 H22D H 0.758444 0.367364 0.641625 0.063 Uiso 0.334(9) 1 calc R U P A 2 H22E H 0.817289 0.371939 0.693706 0.063 Uiso 0.334(9) 1 calc R U P A 2 H22F H 0.913918 0.387153 0.651333 0.063 Uiso 0.334(9) 1 calc R U P A 2 C324 C 0.6760(19) 0.4397(5) 0.5889(5) 0.039(3) Uani 0.334(9) 1 d D U P A 2 H32A H 0.573294 0.441258 0.599384 0.047 Uiso 0.334(9) 1 calc R U P A 2 H32B H 0.692768 0.414013 0.574636 0.047 Uiso 0.334(9) 1 calc R U P A 2 C424 C 0.710(2) 0.4719(5) 0.5550(6) 0.044(4) Uani 0.334(9) 1 d D U P A 2 H42J H 0.810560 0.469289 0.544258 0.065 Uiso 0.334(9) 1 calc R U P A 2 H42K H 0.697196 0.497024 0.570286 0.065 Uiso 0.334(9) 1 calc R U P A 2 H42L H 0.642600 0.470109 0.528420 0.065 Uiso 0.334(9) 1 calc R U P A 2 C15 C 0.0704(6) 0.49340(19) 0.99124(19) 0.0369(13) Uani 1 1 d . . . . . H15A H 0.137931 0.515829 0.990062 0.044 Uiso 1 1 calc R U . . . H15B H 0.056788 0.483862 0.959127 0.044 Uiso 1 1 calc R U . . . C25 C 0.1410(7) 0.4615(2) 1.0200(2) 0.0454(16) Uani 1 1 d . . . . . H25A H 0.166725 0.471853 1.050979 0.055 Uiso 1 1 calc R U . . . H25B H 0.070192 0.440120 1.024212 0.055 Uiso 1 1 calc R U . . . C35 C 0.2760(9) 0.4460(3) 0.9973(3) 0.072(3) Uani 1 1 d . . . . . H35A H 0.250880 0.435693 0.966622 0.109 Uiso 1 1 calc R U . . . H35B H 0.317905 0.425333 1.016486 0.109 Uiso 1 1 calc R U . . . H35C H 0.347658 0.466995 0.993951 0.109 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pt1 0.01470(7) 0.01216(8) 0.01287(7) -0.00040(6) -0.00227(5) -0.00025(5) Cu1 0.0230(3) 0.0180(3) 0.0169(3) -0.0047(2) -0.0058(2) 0.0056(2) P1 0.0186(5) 0.0121(6) 0.0141(5) 0.0003(4) -0.0044(4) -0.0008(4) O1 0.0196(14) 0.0142(17) 0.0223(15) -0.0015(12) -0.0076(12) 0.0010(12) N111 0.0226(17) 0.0069(18) 0.0187(17) -0.0036(13) -0.0020(14) 0.0016(13) N121 0.0157(16) 0.014(2) 0.0147(16) -0.0025(13) -0.0005(13) 0.0004(13) N211 0.0269(19) 0.021(2) 0.0158(18) -0.0031(15) -0.0048(14) 0.0029(16) N311 0.0214(18) 0.020(2) 0.0178(18) -0.0005(15) -0.0031(14) 0.0031(15) C11 0.019(2) 0.021(3) 0.022(2) -0.0004(18) 0.0003(16) -0.0064(17) C21 0.018(2) 0.030(3) 0.021(2) -0.0031(19) 0.0014(16) 0.0001(18) C111 0.034(2) 0.014(2) 0.018(2) -0.0073(17) -0.0015(18) 0.0034(19) C121 0.029(2) 0.011(2) 0.017(2) -0.0038(16) 0.0026(17) 0.0018(17) C131 0.036(3) 0.021(3) 0.020(2) -0.0042(18) 0.0027(19) 0.001(2) C141 0.032(2) 0.019(3) 0.028(2) -0.0028(19) 0.0062(19) 0.008(2) C151 0.024(2) 0.015(2) 0.024(2) 0.0028(18) 0.0022(17) 0.0037(17) C161 0.021(2) 0.022(3) 0.031(3) 0.005(2) 0.0039(18) 0.0056(18) C171 0.0164(19) 0.021(3) 0.028(2) 0.0047(19) -0.0031(17) 0.0018(17) C181 0.023(2) 0.011(2) 0.019(2) 0.0013(16) -0.0016(16) -0.0005(16) C191 0.0199(19) 0.011(2) 0.018(2) -0.0007(16) 0.0004(15) -0.0008(16) C211 0.028(2) 0.027(3) 0.028(3) -0.001(2) -0.0049(19) -0.004(2) C311 0.036(2) 0.016(2) 0.015(2) 0.0011(17) -0.0038(18) 0.0009(19) C321 0.025(2) 0.014(2) 0.020(2) 0.0018(17) -0.0013(17) -0.0051(17) C331 0.032(2) 0.016(2) 0.016(2) 0.0018(17) -0.0061(17) -0.0034(18) C341 0.028(2) 0.021(3) 0.026(2) 0.0045(19) -0.0045(19) 0.0044(19) C351 0.023(2) 0.013(2) 0.023(2) -0.0016(17) 0.0009(17) -0.0006(17) C361 0.024(2) 0.016(2) 0.018(2) -0.0022(17) -0.0033(16) 0.0018(17) C411 0.026(2) 0.014(2) 0.019(2) 0.0019(17) -0.0025(17) -0.0039(17) C421 0.036(3) 0.020(3) 0.021(2) 0.0024(18) 0.0009(19) -0.006(2) C431 0.040(3) 0.026(3) 0.030(3) 0.003(2) -0.013(2) -0.016(2) C441 0.038(3) 0.019(3) 0.029(3) 0.007(2) -0.001(2) 0.002(2) C511 0.031(2) 0.019(3) 0.013(2) 0.0020(17) -0.0073(17) -0.0031(18) C521 0.034(3) 0.028(3) 0.023(2) 0.005(2) -0.013(2) -0.008(2) C531 0.031(2) 0.031(3) 0.016(2) 0.0076(19) -0.0065(18) -0.005(2) C541 0.046(3) 0.030(3) 0.016(2) -0.004(2) -0.006(2) 0.006(2) Pt2 0.01528(7) 0.01457(9) 0.01657(8) 0.00205(6) -0.00035(5) -0.00028(6) Cu2 0.0212(2) 0.0151(3) 0.0165(2) -0.0011(2) 0.00225(19) -0.0027(2) P2 0.0179(5) 0.0139(6) 0.0167(5) 0.0008(4) 0.0002(4) -0.0016(4) O2 0.0181(14) 0.0171(18) 0.0214(15) 0.0007(12) 0.0022(12) -0.0021(12) N112 0.0247(18) 0.015(2) 0.0132(17) 0.0004(14) -0.0019(14) -0.0031(15) N122 0.0156(16) 0.020(2) 0.0134(16) 0.0000(14) -0.0021(13) 0.0008(14) N212 0.0249(18) 0.018(2) 0.0141(17) 0.0013(14) -0.0028(14) -0.0046(15) N312 0.0184(17) 0.018(2) 0.0188(18) -0.0020(15) -0.0034(13) -0.0010(14) C12 0.020(2) 0.027(3) 0.024(2) 0.005(2) -0.0074(17) -0.0051(19) C22 0.019(2) 0.032(3) 0.049(3) 0.005(3) 0.002(2) 0.009(2) C112 0.031(2) 0.017(3) 0.018(2) 0.0027(17) -0.0028(17) -0.0074(19) C122 0.030(2) 0.016(2) 0.014(2) -0.0013(17) -0.0054(17) -0.0035(18) C132 0.040(3) 0.012(2) 0.020(2) -0.0005(17) -0.0031(19) -0.0057(19) C142 0.034(2) 0.018(3) 0.018(2) -0.0037(18) -0.0033(18) 0.0028(19) C152 0.025(2) 0.013(2) 0.0119(18) -0.0041(15) -0.0056(15) 0.0013(16) C162 0.022(2) 0.025(3) 0.015(2) -0.0066(18) -0.0040(16) 0.0068(18) C172 0.0173(19) 0.021(3) 0.017(2) -0.0002(17) -0.0026(15) 0.0033(17) C182 0.0197(19) 0.020(3) 0.0132(19) -0.0005(16) -0.0033(15) 0.0013(17) C192 0.0209(19) 0.013(2) 0.0112(18) -0.0031(15) -0.0058(15) 0.0003(16) C212 0.027(2) 0.022(3) 0.025(2) 0.0031(19) -0.0058(18) -0.0064(19) C312 0.030(2) 0.024(3) 0.015(2) 0.0033(18) 0.0000(17) -0.0016(19) C322 0.020(2) 0.025(3) 0.0127(19) 0.0016(17) -0.0036(15) 0.0007(17) C332 0.024(2) 0.050(4) 0.015(2) 0.001(2) 0.0023(17) 0.000(2) C342 0.037(3) 0.041(4) 0.023(2) -0.010(2) 0.002(2) 0.009(2) C352 0.036(3) 0.030(3) 0.028(3) -0.010(2) -0.007(2) 0.007(2) C362 0.026(2) 0.022(3) 0.025(2) -0.0014(19) -0.0063(18) 0.0001(19) C412 0.021(2) 0.031(3) 0.018(2) -0.0019(19) -0.0013(17) -0.0072(19) C422 0.062(4) 0.035(4) 0.024(3) 0.009(2) -0.013(3) -0.017(3) C432 0.027(3) 0.053(4) 0.039(3) 0.005(3) -0.009(2) -0.013(3) C442 0.043(3) 0.065(5) 0.035(3) -0.028(3) 0.001(3) 0.004(3) C512 0.027(2) 0.016(3) 0.029(2) 0.0096(19) 0.0011(19) -0.0031(18) C522 0.030(3) 0.048(4) 0.044(3) 0.022(3) 0.004(2) -0.010(3) C532 0.041(3) 0.027(3) 0.030(3) 0.014(2) -0.003(2) -0.006(2) C542 0.053(4) 0.018(3) 0.058(4) 0.006(3) 0.005(3) 0.000(3) Pt3 0.01724(7) 0.01276(8) 0.01097(7) 0.00001(6) -0.00179(5) 0.00237(6) Cu3 0.0214(2) 0.0147(3) 0.0163(2) 0.0024(2) -0.00556(19) 0.0014(2) P3 0.0213(5) 0.0167(6) 0.0135(5) -0.0034(4) -0.0054(4) 0.0053(4) O3 0.0215(15) 0.0178(18) 0.0172(15) -0.0024(12) -0.0044(11) 0.0059(12) N113 0.0248(18) 0.017(2) 0.0114(16) 0.0011(14) -0.0019(13) -0.0044(15) N123 0.0178(16) 0.0134(19) 0.0118(16) -0.0012(13) -0.0005(12) -0.0008(13) N213 0.0207(18) 0.025(2) 0.0198(19) 0.0074(16) -0.0067(14) -0.0065(16) N313 0.0206(18) 0.018(2) 0.027(2) 0.0061(16) -0.0042(15) -0.0003(15) C13 0.020(2) 0.023(3) 0.017(2) 0.0059(18) -0.0006(16) -0.0026(17) C23 0.028(2) 0.034(3) 0.020(2) 0.000(2) 0.0014(18) 0.002(2) C113 0.027(2) 0.029(3) 0.014(2) 0.0011(18) -0.0044(17) -0.009(2) C123 0.026(2) 0.021(3) 0.0120(19) 0.0005(17) -0.0019(16) -0.0084(18) C133 0.033(2) 0.026(3) 0.012(2) -0.0031(18) -0.0011(17) -0.012(2) C143 0.035(2) 0.018(3) 0.014(2) -0.0052(17) 0.0067(18) -0.0082(19) C153 0.027(2) 0.016(2) 0.0137(19) -0.0029(16) 0.0032(16) -0.0034(17) C163 0.026(2) 0.020(3) 0.020(2) -0.0056(18) 0.0074(17) -0.0012(18) C173 0.020(2) 0.015(2) 0.022(2) -0.0030(17) 0.0005(16) 0.0018(16) C183 0.0207(19) 0.013(2) 0.0145(19) -0.0005(16) -0.0026(15) -0.0009(16) C193 0.0199(19) 0.015(2) 0.0124(19) 0.0006(15) 0.0011(15) -0.0047(16) C213 0.025(2) 0.039(3) 0.024(2) 0.004(2) -0.0048(19) -0.013(2) C313 0.029(2) 0.030(3) 0.025(2) 0.017(2) -0.0068(19) -0.003(2) C323 0.021(2) 0.017(3) 0.032(3) 0.0142(19) -0.0071(18) -0.0039(17) C333 0.030(3) 0.024(3) 0.052(3) 0.019(3) -0.010(2) 0.000(2) C343 0.034(3) 0.023(3) 0.066(4) 0.015(3) -0.005(3) 0.007(2) C353 0.032(3) 0.016(3) 0.056(4) 0.002(2) 0.001(2) 0.000(2) C363 0.025(2) 0.014(3) 0.039(3) 0.001(2) -0.002(2) 0.0017(18) C413 0.026(2) 0.022(3) 0.035(3) -0.009(2) -0.006(2) 0.0000(19) C423 0.095(6) 0.037(4) 0.044(4) 0.018(3) -0.025(4) -0.032(4) C433 0.040(3) 0.066(5) 0.056(4) 0.015(4) -0.018(3) -0.027(3) C443 0.053(4) 0.027(4) 0.159(9) -0.015(5) 0.017(5) 0.003(3) C513 0.035(3) 0.043(4) 0.014(2) -0.001(2) -0.0082(19) 0.012(2) C523 0.047(3) 0.035(4) 0.029(3) -0.003(2) -0.021(2) 0.010(3) C533 0.041(3) 0.051(4) 0.025(3) 0.021(3) -0.004(2) 0.000(3) C543 0.063(4) 0.092(6) 0.017(3) -0.015(3) -0.009(3) 0.036(4) O41 0.035(3) 0.029(3) 0.027(3) -0.004(2) 0.005(2) 0.011(2) C114 0.040(4) 0.040(5) 0.043(6) 0.005(5) 0.014(5) -0.004(4) C214 0.036(8) 0.043(6) 0.046(5) 0.010(5) 0.020(6) -0.008(5) C314 0.041(4) 0.034(5) 0.041(4) 0.010(4) 0.013(4) 0.014(4) C414 0.042(4) 0.020(4) 0.024(4) 0.003(3) -0.003(3) 0.011(3) O42 0.046(6) 0.044(7) 0.038(6) 0.010(6) -0.001(5) 0.003(5) C124 0.046(7) 0.046(8) 0.047(9) -0.002(8) 0.007(8) -0.010(7) C224 0.038(12) 0.041(9) 0.046(9) 0.019(8) 0.026(9) -0.004(8) C324 0.049(7) 0.028(7) 0.039(7) -0.010(6) -0.003(6) 0.016(6) C424 0.068(9) 0.036(8) 0.026(7) -0.003(6) -0.018(7) 0.009(7) C15 0.049(3) 0.035(4) 0.027(3) -0.009(2) -0.001(2) -0.015(3) C25 0.056(4) 0.047(4) 0.033(3) -0.007(3) -0.002(3) -0.018(3) C35 0.065(5) 0.099(8) 0.053(5) -0.012(5) -0.007(4) -0.009(5) 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' O O 0.0106 0.0060 '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' Cu Cu 0.3201 1.2651 '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' 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 C21 Pt1 C11 85.46(19) . . ? C21 Pt1 N121 179.17(19) . . ? C11 Pt1 N121 95.22(16) . . ? C21 Pt1 P1 100.99(14) . . ? C11 Pt1 P1 164.00(14) . . ? N121 Pt1 P1 78.47(10) . . ? C21 Pt1 Cu1 102.77(13) . . ? C11 Pt1 Cu1 63.08(13) . . ? N121 Pt1 Cu1 77.15(9) . . ? P1 Pt1 Cu1 128.28(3) . . ? N311 Cu1 N111 150.80(16) . . ? N311 Cu1 N211 82.71(15) . . ? N111 Cu1 N211 80.98(14) . . ? N311 Cu1 Pt1 114.30(11) . . ? N111 Cu1 Pt1 89.56(11) . . ? N211 Cu1 Pt1 155.29(11) . . ? O1 P1 C411 102.0(2) . . ? O1 P1 C511 97.08(19) . . ? C411 P1 C511 112.7(2) . . ? O1 P1 Pt1 101.18(12) . . ? C411 P1 Pt1 120.00(14) . . ? C511 P1 Pt1 118.18(16) . . ? C181 O1 P1 117.7(3) . . ? C191 N111 C121 119.5(4) . . ? C191 N111 Cu1 124.2(3) . . ? C121 N111 Cu1 116.1(3) . . ? C181 N121 C191 117.5(4) . . ? C181 N121 Pt1 116.9(3) . . ? C191 N121 Pt1 125.5(3) . . ? C111 N211 C211 112.2(4) . . ? C111 N211 C311 114.1(4) . . ? C211 N211 C311 110.4(4) . . ? C111 N211 Cu1 102.0(3) . . ? C211 N211 Cu1 124.9(3) . . ? C311 N211 Cu1 92.0(3) . . ? C361 N311 C321 118.1(4) . . ? C361 N311 Cu1 127.6(3) . . ? C321 N311 Cu1 113.6(3) . . ? Pt1 C11 H11A 119(4) . . ? Pt1 C11 H11B 106(3) . . ? H11A C11 H11B 106(2) . . ? Pt1 C11 H11C 114(3) . . ? H11A C11 H11C 106(2) . . ? H11B C11 H11C 105(2) . . ? Pt1 C21 H21A 109.5 . . ? Pt1 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? Pt1 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C121 C111 N211 120.7(4) . . ? C121 C111 H111 120(4) . . ? N211 C111 H111 119(4) . . ? C111 C121 N111 120.0(4) . . ? C111 C121 C131 122.3(4) . . ? N111 C121 C131 117.7(4) . . ? C141 C131 C121 122.0(4) . . ? C141 C131 H131 119.0 . . ? C121 C131 H131 119.0 . . ? C131 C141 C151 120.4(4) . . ? C131 C141 H141 119.8 . . ? C151 C141 H141 119.8 . . ? C161 C151 C191 119.1(4) . . ? C161 C151 C141 125.6(4) . . ? C191 C151 C141 115.2(4) . . ? C151 C161 C171 121.1(4) . . ? C151 C161 H161 119.5 . . ? C171 C161 H161 119.5 . . ? C181 C171 C161 116.8(4) . . ? C181 C171 H171 121.6 . . ? C161 C171 H171 121.6 . . ? N121 C181 O1 116.8(4) . . ? N121 C181 C171 125.0(4) . . ? O1 C181 C171 118.2(4) . . ? N111 C191 N121 115.6(4) . . ? N111 C191 C151 124.7(4) . . ? N121 C191 C151 119.6(4) . . ? N211 C211 H21D 109.5 . . ? N211 C211 H21E 109.5 . . ? H21D C211 H21E 109.5 . . ? N211 C211 H21F 109.5 . . ? H21D C211 H21F 109.5 . . ? H21E C211 H21F 109.5 . . ? N211 C311 C321 110.8(4) . . ? N211 C311 H31A 109.5 . . ? C321 C311 H31A 109.5 . . ? N211 C311 H31B 109.5 . . ? C321 C311 H31B 109.5 . . ? H31A C311 H31B 108.1 . . ? N311 C321 C331 121.9(4) . . ? N311 C321 C311 115.0(4) . . ? C331 C321 C311 123.1(4) . . ? C321 C331 C341 119.4(4) . . ? C321 C331 H331 120.3 . . ? C341 C331 H331 120.3 . . ? C351 C341 C331 118.7(4) . . ? C351 C341 H341 120.6 . . ? C331 C341 H341 120.6 . . ? C361 C351 C341 118.6(4) . . ? C361 C351 H351 120.7 . . ? C341 C351 H351 120.7 . . ? N311 C361 C351 123.2(4) . . ? N311 C361 H361 118.4 . . ? C351 C361 H361 118.4 . . ? C441 C411 C431 110.6(4) . . ? C441 C411 C421 107.7(4) . . ? C431 C411 C421 108.9(4) . . ? C441 C411 P1 108.1(3) . . ? C431 C411 P1 115.8(3) . . ? C421 C411 P1 105.4(3) . . ? C411 C421 H42A 109.5 . . ? C411 C421 H42B 109.5 . . ? H42A C421 H42B 109.5 . . ? C411 C421 H42C 109.5 . . ? H42A C421 H42C 109.5 . . ? H42B C421 H42C 109.5 . . ? C411 C431 H43A 109.5 . . ? C411 C431 H43B 109.5 . . ? H43A C431 H43B 109.5 . . ? C411 C431 H43C 109.5 . . ? H43A C431 H43C 109.5 . . ? H43B C431 H43C 109.5 . . ? C411 C441 H44A 109.5 . . ? C411 C441 H44B 109.5 . . ? H44A C441 H44B 109.5 . . ? C411 C441 H44C 109.5 . . ? H44A C441 H44C 109.5 . . ? H44B C441 H44C 109.5 . . ? C541 C511 C521 110.7(4) . . ? C541 C511 C531 108.7(4) . . ? C521 C511 C531 108.1(4) . . ? C541 C511 P1 109.8(3) . . ? C521 C511 P1 113.6(3) . . ? C531 C511 P1 105.7(3) . . ? C511 C521 H52A 109.5 . . ? C511 C521 H52B 109.5 . . ? H52A C521 H52B 109.5 . . ? C511 C521 H52C 109.5 . . ? H52A C521 H52C 109.5 . . ? H52B C521 H52C 109.5 . . ? C511 C531 H53A 109.5 . . ? C511 C531 H53B 109.5 . . ? H53A C531 H53B 109.5 . . ? C511 C531 H53C 109.5 . . ? H53A C531 H53C 109.5 . . ? H53B C531 H53C 109.5 . . ? C511 C541 H54A 109.5 . . ? C511 C541 H54B 109.5 . . ? H54A C541 H54B 109.5 . . ? C511 C541 H54C 109.5 . . ? H54A C541 H54C 109.5 . . ? H54B C541 H54C 109.5 . . ? C22 Pt2 C12 84.5(2) . . ? C22 Pt2 N122 177.85(19) . . ? C12 Pt2 N122 97.29(18) . . ? C22 Pt2 P2 99.90(17) . . ? C12 Pt2 P2 168.26(14) . . ? N122 Pt2 P2 78.11(10) . . ? C22 Pt2 Cu2 105.53(16) . . ? C12 Pt2 Cu2 60.65(13) . . ? N122 Pt2 Cu2 76.42(10) . . ? P2 Pt2 Cu2 127.41(3) . . ? N312 Cu2 N112 150.88(16) . . ? N312 Cu2 N212 82.10(15) . . ? N112 Cu2 N212 81.07(15) . . ? N312 Cu2 C12 120.16(17) . . ? N112 Cu2 C12 87.06(17) . . ? N212 Cu2 C12 104.27(14) . . ? N312 Cu2 Pt2 116.74(12) . . ? N112 Cu2 Pt2 88.71(11) . . ? N212 Cu2 Pt2 150.65(9) . . ? C12 Cu2 Pt2 47.43(11) . . ? O2 P2 C412 102.2(2) . . ? O2 P2 C512 96.4(2) . . ? C412 P2 C512 113.0(2) . . ? O2 P2 Pt2 102.05(12) . . ? C412 P2 Pt2 117.24(15) . . ? C512 P2 Pt2 120.46(16) . . ? C182 O2 P2 117.6(3) . . ? C192 N112 C122 120.3(4) . . ? C192 N112 Cu2 124.2(3) . . ? C122 N112 Cu2 115.4(3) . . ? C182 N122 C192 117.2(4) . . ? C182 N122 Pt2 116.7(3) . . ? C192 N122 Pt2 126.0(3) . . ? C112 N212 C212 113.2(4) . . ? C112 N212 C312 115.5(4) . . ? C212 N212 C312 111.8(4) . . ? C112 N212 Cu2 102.4(3) . . ? C212 N212 Cu2 115.3(3) . . ? C312 N212 Cu2 97.2(3) . . ? C362 N312 C322 118.5(4) . . ? C362 N312 Cu2 126.2(3) . . ? C322 N312 Cu2 114.9(3) . . ? Pt2 C12 Cu2 71.91(13) . . ? Pt2 C12 H12A 117(3) . . ? Cu2 C12 H12A 58(2) . . ? Pt2 C12 H12B 107(3) . . ? Cu2 C12 H12B 155(3) . . ? H12A C12 H12B 105(2) . . ? Pt2 C12 H12C 116(3) . . ? Cu2 C12 H12C 97(2) . . ? H12A C12 H12C 106(2) . . ? H12B C12 H12C 106(2) . . ? Pt2 C22 H22A 109.5 . . ? Pt2 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? Pt2 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C122 C112 N212 120.2(4) . . ? C122 C112 H112 120(4) . . ? N212 C112 H112 120(4) . . ? C112 C122 N112 120.0(4) . . ? C112 C122 C132 121.8(5) . . ? N112 C122 C132 118.1(4) . . ? C142 C132 C122 121.5(5) . . ? C142 C132 H132 119.2 . . ? C122 C132 H132 119.2 . . ? C132 C142 C152 120.4(5) . . ? C132 C142 H142 119.8 . . ? C152 C142 H142 119.8 . . ? C162 C152 C192 118.0(4) . . ? C162 C152 C142 125.5(4) . . ? C192 C152 C142 116.5(4) . . ? C152 C162 C172 120.8(4) . . ? C152 C162 H162 119.6 . . ? C172 C162 H162 119.6 . . ? C182 C172 C162 116.8(4) . . ? C182 C172 H172 121.6 . . ? C162 C172 H172 121.6 . . ? N122 C182 O2 117.3(4) . . ? N122 C182 C172 125.1(4) . . ? O2 C182 C172 117.5(4) . . ? N112 C192 N122 116.7(4) . . ? N112 C192 C152 122.6(4) . . ? N122 C192 C152 120.7(4) . . ? N212 C212 H21G 109.5 . . ? N212 C212 H21H 109.5 . . ? H21G C212 H21H 109.5 . . ? N212 C212 H21I 109.5 . . ? H21G C212 H21I 109.5 . . ? H21H C212 H21I 109.5 . . ? N212 C312 C322 111.4(4) . . ? N212 C312 H31C 109.4 . . ? C322 C312 H31C 109.4 . . ? N212 C312 H31D 109.4 . . ? C322 C312 H31D 109.4 . . ? H31C C312 H31D 108.0 . . ? N312 C322 C332 120.8(5) . . ? N312 C322 C312 116.7(4) . . ? C332 C322 C312 122.4(5) . . ? C342 C332 C322 119.6(5) . . ? C342 C332 H332 120.2 . . ? C322 C332 H332 120.2 . . ? C332 C342 C352 119.8(5) . . ? C332 C342 H342 120.1 . . ? C352 C342 H342 120.1 . . ? C342 C352 C362 118.3(5) . . ? C342 C352 H352 120.8 . . ? C362 C352 H352 120.8 . . ? N312 C362 C352 123.0(5) . . ? N312 C362 H362 118.5 . . ? C352 C362 H362 118.5 . . ? C422 C412 C432 109.1(5) . . ? C422 C412 C442 108.6(5) . . ? C432 C412 C442 109.1(5) . . ? C422 C412 P2 106.6(3) . . ? C432 C412 P2 116.2(3) . . ? C442 C412 P2 107.0(4) . . ? C412 C422 H42D 109.5 . . ? C412 C422 H42E 109.5 . . ? H42D C422 H42E 109.5 . . ? C412 C422 H42F 109.5 . . ? H42D C422 H42F 109.5 . . ? H42E C422 H42F 109.5 . . ? C412 C432 H43D 109.5 . . ? C412 C432 H43E 109.5 . . ? H43D C432 H43E 109.5 . . ? C412 C432 H43F 109.5 . . ? H43D C432 H43F 109.5 . . ? H43E C432 H43F 109.5 . . ? C412 C442 H44D 109.5 . . ? C412 C442 H44E 109.5 . . ? H44D C442 H44E 109.5 . . ? C412 C442 H44F 109.5 . . ? H44D C442 H44F 109.5 . . ? H44E C442 H44F 109.5 . . ? C542 C512 C532 109.3(5) . . ? C542 C512 C522 110.7(5) . . ? C532 C512 C522 107.5(4) . . ? C542 C512 P2 110.6(4) . . ? C532 C512 P2 105.1(3) . . ? C522 C512 P2 113.4(4) . . ? C512 C522 H52D 109.5 . . ? C512 C522 H52E 109.5 . . ? H52D C522 H52E 109.5 . . ? C512 C522 H52F 109.5 . . ? H52D C522 H52F 109.5 . . ? H52E C522 H52F 109.5 . . ? C512 C532 H53D 109.5 . . ? C512 C532 H53E 109.5 . . ? H53D C532 H53E 109.5 . . ? C512 C532 H53F 109.5 . . ? H53D C532 H53F 109.5 . . ? H53E C532 H53F 109.5 . . ? C512 C542 H54D 109.5 . . ? C512 C542 H54E 109.5 . . ? H54D C542 H54E 109.5 . . ? C512 C542 H54F 109.5 . . ? H54D C542 H54F 109.5 . . ? H54E C542 H54F 109.5 . . ? C23 Pt3 C13 83.5(2) . . ? C23 Pt3 N123 178.47(17) . . ? C13 Pt3 N123 97.92(16) . . ? C23 Pt3 P3 100.66(15) . . ? C13 Pt3 P3 166.53(14) . . ? N123 Pt3 P3 77.83(9) . . ? C23 Pt3 Cu3 104.01(14) . . ? C13 Pt3 Cu3 62.35(12) . . ? N123 Pt3 Cu3 77.18(9) . . ? P3 Pt3 Cu3 127.80(3) . . ? N113 Cu3 N313 152.41(16) . . ? N113 Cu3 N213 81.47(15) . . ? N313 Cu3 N213 82.41(16) . . ? N113 Cu3 Pt3 88.59(11) . . ? N313 Cu3 Pt3 115.79(12) . . ? N213 Cu3 Pt3 150.28(11) . . ? O3 P3 C513 96.9(2) . . ? O3 P3 C413 102.3(2) . . ? C513 P3 C413 113.2(3) . . ? O3 P3 Pt3 102.14(12) . . ? C513 P3 Pt3 118.68(19) . . ? C413 P3 Pt3 118.36(16) . . ? C183 O3 P3 117.3(3) . . ? C193 N113 C123 119.9(4) . . ? C193 N113 Cu3 124.7(3) . . ? C123 N113 Cu3 115.4(3) . . ? C183 N123 C193 118.1(4) . . ? C183 N123 Pt3 116.7(3) . . ? C193 N123 Pt3 125.0(3) . . ? C113 N213 C313 115.2(4) . . ? C113 N213 C213 112.6(4) . . ? C313 N213 C213 111.7(4) . . ? C113 N213 Cu3 102.5(3) . . ? C313 N213 Cu3 96.6(3) . . ? C213 N213 Cu3 117.0(3) . . ? C363 N313 C323 118.8(4) . . ? C363 N313 Cu3 126.2(3) . . ? C323 N313 Cu3 114.4(3) . . ? Pt3 C13 H13A 119(3) . . ? Pt3 C13 H13B 104(3) . . ? H13A C13 H13B 106(2) . . ? Pt3 C13 H13C 114(3) . . ? H13A C13 H13C 106(2) . . ? H13B C13 H13C 107(2) . . ? Pt3 C23 H23A 109.5 . . ? Pt3 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? Pt3 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C123 C113 N213 120.7(4) . . ? C123 C113 H113 119(4) . . ? N213 C113 H113 121(4) . . ? C113 C123 N113 119.1(4) . . ? C113 C123 C133 122.6(4) . . ? N113 C123 C133 118.4(4) . . ? C143 C133 C123 121.1(4) . . ? C143 C133 H133 119.4 . . ? C123 C133 H133 119.4 . . ? C133 C143 C153 120.5(4) . . ? C133 C143 H143 119.8 . . ? C153 C143 H143 119.8 . . ? C163 C153 C193 118.8(4) . . ? C163 C153 C143 125.2(4) . . ? C193 C153 C143 116.1(4) . . ? C153 C163 C173 120.6(4) . . ? C153 C163 H163 119.7 . . ? C173 C163 H163 119.7 . . ? C183 C173 C163 116.9(4) . . ? C183 C173 H173 121.5 . . ? C163 C173 H173 121.5 . . ? N123 C183 O3 117.3(4) . . ? N123 C183 C173 124.5(4) . . ? O3 C183 C173 118.2(4) . . ? N113 C193 N123 116.5(4) . . ? N113 C193 C153 123.7(4) . . ? N123 C193 C153 119.8(4) . . ? N213 C213 H21J 109.5 . . ? N213 C213 H21K 109.5 . . ? H21J C213 H21K 109.5 . . ? N213 C213 H21L 109.5 . . ? H21J C213 H21L 109.5 . . ? H21K C213 H21L 109.5 . . ? N213 C313 C323 111.2(4) . . ? N213 C313 H31E 109.4 . . ? C323 C313 H31E 109.4 . . ? N213 C313 H31F 109.4 . . ? C323 C313 H31F 109.4 . . ? H31E C313 H31F 108.0 . . ? N313 C323 C333 121.1(5) . . ? N313 C323 C313 115.8(4) . . ? C333 C323 C313 123.1(4) . . ? C343 C333 C323 120.1(5) . . ? C343 C333 H333 120.0 . . ? C323 C333 H333 120.0 . . ? C333 C343 C353 119.2(5) . . ? C333 C343 H343 120.4 . . ? C353 C343 H343 120.4 . . ? C363 C353 C343 118.6(6) . . ? C363 C353 H353 120.7 . . ? C343 C353 H353 120.7 . . ? N313 C363 C353 122.3(5) . . ? N313 C363 H363 118.8 . . ? C353 C363 H363 118.8 . . ? C433 C413 C423 108.1(5) . . ? C433 C413 C443 110.2(6) . . ? C423 C413 C443 105.9(6) . . ? C433 C413 P3 118.0(4) . . ? C423 C413 P3 106.4(4) . . ? C443 C413 P3 107.5(4) . . ? C413 C423 H42G 109.5 . . ? C413 C423 H42H 109.5 . . ? H42G C423 H42H 109.5 . . ? C413 C423 H42I 109.5 . . ? H42G C423 H42I 109.5 . . ? H42H C423 H42I 109.5 . . ? C413 C433 H43G 109.5 . . ? C413 C433 H43H 109.5 . . ? H43G C433 H43H 109.5 . . ? C413 C433 H43I 109.5 . . ? H43G C433 H43I 109.5 . . ? H43H C433 H43I 109.5 . . ? C413 C443 H44G 109.5 . . ? C413 C443 H44H 109.5 . . ? H44G C443 H44H 109.5 . . ? C413 C443 H44I 109.5 . . ? H44G C443 H44I 109.5 . . ? H44H C443 H44I 109.5 . . ? C543 C513 C533 110.8(6) . . ? C543 C513 C523 109.6(5) . . ? C533 C513 C523 109.0(5) . . ? C543 C513 P3 109.1(4) . . ? C533 C513 P3 104.8(3) . . ? C523 C513 P3 113.6(4) . . ? C513 C523 H52G 109.5 . . ? C513 C523 H52H 109.5 . . ? H52G C523 H52H 109.5 . . ? C513 C523 H52I 109.5 . . ? H52G C523 H52I 109.5 . . ? H52H C523 H52I 109.5 . . ? C513 C533 H53G 109.5 . . ? C513 C533 H53H 109.5 . . ? H53G C533 H53H 109.5 . . ? C513 C533 H53I 109.5 . . ? H53G C533 H53I 109.5 . . ? H53H C533 H53I 109.5 . . ? C513 C543 H54G 109.5 . . ? C513 C543 H54H 109.5 . . ? H54G C543 H54H 109.5 . . ? C513 C543 H54I 109.5 . . ? H54G C543 H54I 109.5 . . ? H54H C543 H54I 109.5 . . ? C114 O41 C314 113.8(8) . . ? O41 C114 C214 110.7(11) . . ? O41 C114 H11D 109.5 . . ? C214 C114 H11D 109.5 . . ? O41 C114 H11E 109.5 . . ? C214 C114 H11E 109.5 . . ? H11D C114 H11E 108.1 . . ? C114 C214 H21M 109.5 . . ? C114 C214 H21N 109.5 . . ? H21M C214 H21N 109.5 . . ? C114 C214 H21O 109.5 . . ? H21M C214 H21O 109.5 . . ? H21N C214 H21O 109.5 . . ? O41 C314 C414 108.7(7) . . ? O41 C314 H31G 110.0 . . ? C414 C314 H31G 110.0 . . ? O41 C314 H31H 110.0 . . ? C414 C314 H31H 110.0 . . ? H31G C314 H31H 108.3 . . ? C314 C414 H41A 109.5 . . ? C314 C414 H41B 109.5 . . ? H41A C414 H41B 109.5 . . ? C314 C414 H41C 109.5 . . ? H41A C414 H41C 109.5 . . ? H41B C414 H41C 109.5 . . ? C124 O42 C324 112.1(16) . . ? O42 C124 C224 112(2) . . ? O42 C124 H12D 109.2 . . ? C224 C124 H12D 109.2 . . ? O42 C124 H12E 109.2 . . ? C224 C124 H12E 109.2 . . ? H12D C124 H12E 107.9 . . ? C124 C224 H22D 109.5 . . ? C124 C224 H22E 109.5 . . ? H22D C224 H22E 109.5 . . ? C124 C224 H22F 109.5 . . ? H22D C224 H22F 109.5 . . ? H22E C224 H22F 109.5 . . ? O42 C324 C424 104.8(14) . . ? O42 C324 H32A 110.8 . . ? C424 C324 H32A 110.8 . . ? O42 C324 H32B 110.8 . . ? C424 C324 H32B 110.8 . . ? H32A C324 H32B 108.9 . . ? C324 C424 H42J 109.5 . . ? C324 C424 H42K 109.5 . . ? H42J C424 H42K 109.5 . . ? C324 C424 H42L 109.5 . . ? H42J C424 H42L 109.5 . . ? H42K C424 H42L 109.5 . . ? C15 C15 C25 114.2(6) 3_567 . ? C15 C15 H15A 108.7 3_567 . ? C25 C15 H15A 108.7 . . ? C15 C15 H15B 108.7 3_567 . ? C25 C15 H15B 108.7 . . ? H15A C15 H15B 107.6 . . ? C35 C25 C15 111.7(6) . . ? C35 C25 H25A 109.3 . . ? C15 C25 H25A 109.3 . . ? C35 C25 H25B 109.3 . . ? C15 C25 H25B 109.3 . . ? H25A C25 H25B 108.0 . . ? C25 C35 H35A 109.5 . . ? C25 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C25 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C21 2.062(5) . ? Pt1 C11 2.109(5) . ? Pt1 N121 2.156(3) . ? Pt1 P1 2.2371(11) . ? Pt1 Cu1 2.6890(5) . ? Cu1 N311 1.925(4) . ? Cu1 N111 1.933(4) . ? Cu1 N211 2.346(4) . ? P1 O1 1.681(3) . ? P1 C411 1.861(5) . ? P1 C511 1.867(4) . ? O1 C181 1.363(5) . ? N111 C191 1.334(5) . ? N111 C121 1.410(5) . ? N121 C181 1.350(5) . ? N121 C191 1.390(5) . ? N211 C111 1.436(6) . ? N211 C211 1.469(6) . ? N211 C311 1.476(6) . ? N311 C361 1.344(6) . ? N311 C321 1.361(6) . ? C11 H11A 0.974(19) . ? C11 H11B 0.976(18) . ? C11 H11C 0.985(18) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C111 C121 1.359(6) . ? C111 H111 0.954(19) . ? C121 C131 1.457(7) . ? C131 C141 1.341(7) . ? C131 H131 0.9500 . ? C141 C151 1.454(7) . ? C141 H141 0.9500 . ? C151 C161 1.374(7) . ? C151 C191 1.432(6) . ? C161 C171 1.397(7) . ? C161 H161 0.9500 . ? C171 C181 1.381(6) . ? C171 H171 0.9500 . ? C211 H21D 0.9800 . ? C211 H21E 0.9800 . ? C211 H21F 0.9800 . ? C311 C321 1.525(7) . ? C311 H31A 0.9900 . ? C311 H31B 0.9900 . ? C321 C331 1.378(7) . ? C331 C341 1.395(7) . ? C331 H331 0.9500 . ? C341 C351 1.391(6) . ? C341 H341 0.9500 . ? C351 C361 1.381(6) . ? C351 H351 0.9500 . ? C361 H361 0.9500 . ? C411 C441 1.529(7) . ? C411 C431 1.535(6) . ? C411 C421 1.542(6) . ? C421 H42A 0.9800 . ? C421 H42B 0.9800 . ? C421 H42C 0.9800 . ? C431 H43A 0.9800 . ? C431 H43B 0.9800 . ? C431 H43C 0.9800 . ? C441 H44A 0.9800 . ? C441 H44B 0.9800 . ? C441 H44C 0.9800 . ? C511 C541 1.534(7) . ? C511 C521 1.538(6) . ? C511 C531 1.545(7) . ? C521 H52A 0.9800 . ? C521 H52B 0.9800 . ? C521 H52C 0.9800 . ? C531 H53A 0.9800 . ? C531 H53B 0.9800 . ? C531 H53C 0.9800 . ? C541 H54A 0.9800 . ? C541 H54B 0.9800 . ? C541 H54C 0.9800 . ? Pt2 C22 2.050(5) . ? Pt2 C12 2.127(5) . ? Pt2 N122 2.174(4) . ? Pt2 P2 2.2428(11) . ? Pt2 Cu2 2.7459(6) . ? Cu2 N312 1.937(4) . ? Cu2 N112 1.939(4) . ? Cu2 N212 2.317(4) . ? Cu2 C12 2.518(5) . ? P2 O2 1.676(3) . ? P2 C412 1.866(5) . ? P2 C512 1.873(5) . ? O2 C182 1.368(6) . ? N112 C192 1.339(6) . ? N112 C122 1.400(6) . ? N122 C182 1.346(5) . ? N122 C192 1.366(6) . ? N212 C112 1.427(6) . ? N212 C212 1.469(6) . ? N212 C312 1.473(6) . ? N312 C362 1.346(6) . ? N312 C322 1.363(6) . ? C12 H12A 0.985(18) . ? C12 H12B 0.986(18) . ? C12 H12C 0.975(18) . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C112 C122 1.361(7) . ? C112 H112 0.94(2) . ? C122 C132 1.450(7) . ? C132 C142 1.339(7) . ? C132 H132 0.9500 . ? C142 C152 1.441(7) . ? C142 H142 0.9500 . ? C152 C162 1.388(6) . ? C152 C192 1.436(6) . ? C162 C172 1.393(7) . ? C162 H162 0.9500 . ? C172 C182 1.383(6) . ? C172 H172 0.9500 . ? C212 H21G 0.9800 . ? C212 H21H 0.9800 . ? C212 H21I 0.9800 . ? C312 C322 1.503(7) . ? C312 H31C 0.9900 . ? C312 H31D 0.9900 . ? C322 C332 1.392(6) . ? C332 C342 1.374(8) . ? C332 H332 0.9500 . ? C342 C352 1.381(9) . ? C342 H342 0.9500 . ? C352 C362 1.382(7) . ? C352 H352 0.9500 . ? C362 H362 0.9500 . ? C412 C422 1.523(8) . ? C412 C432 1.528(7) . ? C412 C442 1.544(8) . ? C422 H42D 0.9800 . ? C422 H42E 0.9800 . ? C422 H42F 0.9800 . ? C432 H43D 0.9800 . ? C432 H43E 0.9800 . ? C432 H43F 0.9800 . ? C442 H44D 0.9800 . ? C442 H44E 0.9800 . ? C442 H44F 0.9800 . ? C512 C542 1.520(8) . ? C512 C532 1.527(7) . ? C512 C522 1.545(7) . ? C522 H52D 0.9800 . ? C522 H52E 0.9800 . ? C522 H52F 0.9800 . ? C532 H53D 0.9800 . ? C532 H53E 0.9800 . ? C532 H53F 0.9800 . ? C542 H54D 0.9800 . ? C542 H54E 0.9800 . ? C542 H54F 0.9800 . ? Pt3 C23 2.060(5) . ? Pt3 C13 2.124(5) . ? Pt3 N123 2.171(3) . ? Pt3 P3 2.2427(11) . ? Pt3 Cu3 2.7201(5) . ? Cu3 N113 1.939(4) . ? Cu3 N313 1.941(4) . ? Cu3 N213 2.301(4) . ? P3 O3 1.674(3) . ? P3 C513 1.870(5) . ? P3 C413 1.872(6) . ? O3 C183 1.369(5) . ? N113 C193 1.335(6) . ? N113 C123 1.404(5) . ? N123 C183 1.343(5) . ? N123 C193 1.374(5) . ? N213 C113 1.424(7) . ? N213 C313 1.460(7) . ? N213 C213 1.475(6) . ? N313 C363 1.342(7) . ? N313 C323 1.358(6) . ? C13 H13A 0.976(18) . ? C13 H13B 0.973(18) . ? C13 H13C 0.975(18) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C113 C123 1.371(7) . ? C113 H113 0.948(19) . ? C123 C133 1.450(7) . ? C133 C143 1.345(7) . ? C133 H133 0.9500 . ? C143 C153 1.450(6) . ? C143 H143 0.9500 . ? C153 C163 1.378(7) . ? C153 C193 1.425(6) . ? C163 C173 1.401(6) . ? C163 H163 0.9500 . ? C173 C183 1.376(6) . ? C173 H173 0.9500 . ? C213 H21J 0.9800 . ? C213 H21K 0.9800 . ? C213 H21L 0.9800 . ? C313 C323 1.525(8) . ? C313 H31E 0.9900 . ? C313 H31F 0.9900 . ? C323 C333 1.388(7) . ? C333 C343 1.361(9) . ? C333 H333 0.9500 . ? C343 C353 1.394(8) . ? C343 H343 0.9500 . ? C353 C363 1.386(7) . ? C353 H353 0.9500 . ? C363 H363 0.9500 . ? C413 C433 1.512(7) . ? C413 C423 1.535(8) . ? C413 C443 1.538(9) . ? C423 H42G 0.9800 . ? C423 H42H 0.9800 . ? C423 H42I 0.9800 . ? C433 H43G 0.9800 . ? C433 H43H 0.9800 . ? C433 H43I 0.9800 . ? C443 H44G 0.9800 . ? C443 H44H 0.9800 . ? C443 H44I 0.9800 . ? C513 C543 1.531(8) . ? C513 C533 1.537(9) . ? C513 C523 1.541(7) . ? C523 H52G 0.9800 . ? C523 H52H 0.9800 . ? C523 H52I 0.9800 . ? C533 H53G 0.9800 . ? C533 H53H 0.9800 . ? C533 H53I 0.9800 . ? C543 H54G 0.9800 . ? C543 H54H 0.9800 . ? C543 H54I 0.9800 . ? O41 C114 1.410(11) . ? O41 C314 1.423(10) . ? C114 C214 1.473(14) . ? C114 H11D 0.9900 . ? C114 H11E 0.9900 . ? C214 H21M 0.9800 . ? C214 H21N 0.9800 . ? C214 H21O 0.9800 . ? C314 C414 1.514(11) . ? C314 H31G 0.9900 . ? C314 H31H 0.9900 . ? C414 H41A 0.9800 . ? C414 H41B 0.9800 . ? C414 H41C 0.9800 . ? O42 C124 1.423(17) . ? O42 C324 1.451(16) . ? C124 C224 1.47(2) . ? C124 H12D 0.9900 . ? C124 H12E 0.9900 . ? C224 H22D 0.9800 . ? C224 H22E 0.9800 . ? C224 H22F 0.9800 . ? C324 C424 1.510(18) . ? C324 H32A 0.9900 . ? C324 H32B 0.9900 . ? C424 H42J 0.9800 . ? C424 H42K 0.9800 . ? C424 H42L 0.9800 . ? C15 C15 1.459(12) 3_567 ? C15 C25 1.518(9) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C25 C35 1.498(11) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? 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 C411 P1 O1 C181 -97.3(3) . . . . ? C511 P1 O1 C181 147.6(3) . . . . ? Pt1 P1 O1 C181 27.0(3) . . . . ? C211 N211 C111 C121 -133.2(5) . . . . ? C311 N211 C111 C121 100.4(5) . . . . ? Cu1 N211 C111 C121 2.7(5) . . . . ? N211 C111 C121 N111 0.9(7) . . . . ? N211 C111 C121 C131 -176.7(5) . . . . ? C191 N111 C121 C111 179.1(4) . . . . ? Cu1 N111 C121 C111 -5.1(6) . . . . ? C191 N111 C121 C131 -3.2(6) . . . . ? Cu1 N111 C121 C131 172.6(3) . . . . ? C111 C121 C131 C141 176.6(5) . . . . ? N111 C121 C131 C141 -1.0(7) . . . . ? C121 C131 C141 C151 0.7(8) . . . . ? C131 C141 C151 C161 -174.9(5) . . . . ? C131 C141 C151 C191 3.4(7) . . . . ? C191 C151 C161 C171 -1.9(7) . . . . ? C141 C151 C161 C171 176.3(5) . . . . ? C151 C161 C171 C181 3.7(7) . . . . ? C191 N121 C181 O1 169.7(4) . . . . ? Pt1 N121 C181 O1 -14.1(5) . . . . ? C191 N121 C181 C171 -9.6(7) . . . . ? Pt1 N121 C181 C171 166.6(4) . . . . ? P1 O1 C181 N121 -10.6(5) . . . . ? P1 O1 C181 C171 168.8(3) . . . . ? C161 C171 C181 N121 2.2(7) . . . . ? C161 C171 C181 O1 -177.1(4) . . . . ? C121 N111 C191 N121 -175.9(4) . . . . ? Cu1 N111 C191 N121 8.7(6) . . . . ? C121 N111 C191 C151 8.0(7) . . . . ? Cu1 N111 C191 C151 -167.5(4) . . . . ? C181 N121 C191 N111 -165.3(4) . . . . ? Pt1 N121 C191 N111 18.9(6) . . . . ? C181 N121 C191 C151 11.0(6) . . . . ? Pt1 N121 C191 C151 -164.8(3) . . . . ? C161 C151 C191 N111 170.4(4) . . . . ? C141 C151 C191 N111 -8.0(7) . . . . ? C161 C151 C191 N121 -5.6(7) . . . . ? C141 C151 C191 N121 176.0(4) . . . . ? C111 N211 C311 C321 -154.3(4) . . . . ? C211 N211 C311 C321 78.3(5) . . . . ? Cu1 N211 C311 C321 -50.2(4) . . . . ? C361 N311 C321 C331 -0.1(7) . . . . ? Cu1 N311 C321 C331 171.2(4) . . . . ? C361 N311 C321 C311 178.9(4) . . . . ? Cu1 N311 C321 C311 -9.9(5) . . . . ? N211 C311 C321 N311 48.7(5) . . . . ? N211 C311 C321 C331 -132.4(5) . . . . ? N311 C321 C331 C341 0.1(7) . . . . ? C311 C321 C331 C341 -178.7(4) . . . . ? C321 C331 C341 C351 0.1(7) . . . . ? C331 C341 C351 C361 -0.4(7) . . . . ? C321 N311 C361 C351 -0.2(7) . . . . ? Cu1 N311 C361 C351 -170.1(4) . . . . ? C341 C351 C361 N311 0.4(7) . . . . ? O1 P1 C411 C441 175.2(3) . . . . ? C511 P1 C411 C441 -81.8(4) . . . . ? Pt1 P1 C411 C441 64.6(3) . . . . ? O1 P1 C411 C431 -60.2(4) . . . . ? C511 P1 C411 C431 42.8(4) . . . . ? Pt1 P1 C411 C431 -170.9(3) . . . . ? O1 P1 C411 C421 60.2(3) . . . . ? C511 P1 C411 C421 163.2(3) . . . . ? Pt1 P1 C411 C421 -50.4(4) . . . . ? O1 P1 C511 C541 162.9(4) . . . . ? C411 P1 C511 C541 56.6(4) . . . . ? Pt1 P1 C511 C541 -90.4(4) . . . . ? O1 P1 C511 C521 38.3(4) . . . . ? C411 P1 C511 C521 -67.9(4) . . . . ? Pt1 P1 C511 C521 145.1(3) . . . . ? O1 P1 C511 C531 -80.0(3) . . . . ? C411 P1 C511 C531 173.8(3) . . . . ? Pt1 P1 C511 C531 26.8(4) . . . . ? C412 P2 O2 C182 -97.0(3) . . . . ? C512 P2 O2 C182 147.7(3) . . . . ? Pt2 P2 O2 C182 24.7(3) . . . . ? C212 N212 C112 C122 -116.5(5) . . . . ? C312 N212 C112 C122 112.7(5) . . . . ? Cu2 N212 C112 C122 8.4(5) . . . . ? N212 C112 C122 N112 -3.7(6) . . . . ? N212 C112 C122 C132 177.5(4) . . . . ? C192 N112 C122 C112 177.4(4) . . . . ? Cu2 N112 C122 C112 -4.9(5) . . . . ? C192 N112 C122 C132 -3.8(6) . . . . ? Cu2 N112 C122 C132 174.0(3) . . . . ? C112 C122 C132 C142 178.0(4) . . . . ? N112 C122 C132 C142 -0.9(6) . . . . ? C122 C132 C142 C152 1.1(7) . . . . ? C132 C142 C152 C162 -176.0(4) . . . . ? C132 C142 C152 C192 3.0(6) . . . . ? C192 C152 C162 C172 -2.2(6) . . . . ? C142 C152 C162 C172 176.8(4) . . . . ? C152 C162 C172 C182 5.0(6) . . . . ? C192 N122 C182 O2 167.4(3) . . . . ? Pt2 N122 C182 O2 -15.7(5) . . . . ? C192 N122 C182 C172 -11.3(6) . . . . ? Pt2 N122 C182 C172 165.5(3) . . . . ? P2 O2 C182 N122 -7.7(5) . . . . ? P2 O2 C182 C172 171.1(3) . . . . ? C162 C172 C182 N122 1.9(6) . . . . ? C162 C172 C182 O2 -176.8(4) . . . . ? C122 N112 C192 N122 -172.9(4) . . . . ? Cu2 N112 C192 N122 9.6(5) . . . . ? C122 N112 C192 C152 8.3(6) . . . . ? Cu2 N112 C192 C152 -169.3(3) . . . . ? C182 N122 C192 N112 -165.0(4) . . . . ? Pt2 N122 C192 N112 18.4(5) . . . . ? C182 N122 C192 C152 13.8(5) . . . . ? Pt2 N122 C192 C152 -162.7(3) . . . . ? C162 C152 C192 N112 171.3(4) . . . . ? C142 C152 C192 N112 -7.8(6) . . . . ? C162 C152 C192 N122 -7.5(6) . . . . ? C142 C152 C192 N122 173.4(4) . . . . ? C112 N212 C312 C322 -149.8(4) . . . . ? C212 N212 C312 C322 78.7(5) . . . . ? Cu2 N212 C312 C322 -42.3(4) . . . . ? C362 N312 C322 C332 -0.8(6) . . . . ? Cu2 N312 C322 C332 172.2(3) . . . . ? C362 N312 C322 C312 176.0(4) . . . . ? Cu2 N312 C322 C312 -10.9(5) . . . . ? N212 C312 C322 N312 41.3(5) . . . . ? N212 C312 C322 C332 -141.9(4) . . . . ? N312 C322 C332 C342 1.6(7) . . . . ? C312 C322 C332 C342 -175.1(4) . . . . ? C322 C332 C342 C352 -0.8(8) . . . . ? C332 C342 C352 C362 -0.6(8) . . . . ? C322 N312 C362 C352 -0.7(7) . . . . ? Cu2 N312 C362 C352 -172.9(4) . . . . ? C342 C352 C362 N312 1.4(7) . . . . ? O2 P2 C412 C422 58.8(4) . . . . ? C512 P2 C412 C422 161.3(4) . . . . ? Pt2 P2 C412 C422 -51.8(4) . . . . ? O2 P2 C412 C432 -63.1(5) . . . . ? C512 P2 C412 C432 39.4(5) . . . . ? Pt2 P2 C412 C432 -173.6(4) . . . . ? O2 P2 C412 C442 174.8(4) . . . . ? C512 P2 C412 C442 -82.7(4) . . . . ? Pt2 P2 C412 C442 64.3(4) . . . . ? O2 P2 C512 C542 168.3(4) . . . . ? C412 P2 C512 C542 62.1(4) . . . . ? Pt2 P2 C512 C542 -83.6(4) . . . . ? O2 P2 C512 C532 -73.9(4) . . . . ? C412 P2 C512 C532 180.0(3) . . . . ? Pt2 P2 C512 C532 34.2(4) . . . . ? O2 P2 C512 C522 43.3(4) . . . . ? C412 P2 C512 C522 -62.8(5) . . . . ? Pt2 P2 C512 C522 151.4(4) . . . . ? C513 P3 O3 C183 146.3(4) . . . . ? C413 P3 O3 C183 -98.0(3) . . . . ? Pt3 P3 O3 C183 24.9(3) . . . . ? C313 N213 C113 C123 111.5(5) . . . . ? C213 N213 C113 C123 -118.8(5) . . . . ? Cu3 N213 C113 C123 7.8(5) . . . . ? N213 C113 C123 N113 -3.1(7) . . . . ? N213 C113 C123 C133 177.9(4) . . . . ? C193 N113 C123 C113 176.5(4) . . . . ? Cu3 N113 C123 C113 -5.0(6) . . . . ? C193 N113 C123 C133 -4.5(6) . . . . ? Cu3 N113 C123 C133 174.0(3) . . . . ? C113 C123 C133 C143 178.7(5) . . . . ? N113 C123 C133 C143 -0.3(7) . . . . ? C123 C133 C143 C153 1.2(7) . . . . ? C133 C143 C153 C163 -178.0(5) . . . . ? C133 C143 C153 C193 2.2(7) . . . . ? C193 C153 C163 C173 -3.4(7) . . . . ? C143 C153 C163 C173 176.9(5) . . . . ? C153 C163 C173 C183 5.1(7) . . . . ? C193 N123 C183 O3 167.7(4) . . . . ? Pt3 N123 C183 O3 -16.8(5) . . . . ? C193 N123 C183 C173 -11.4(7) . . . . ? Pt3 N123 C183 C173 164.1(4) . . . . ? P3 O3 C183 N123 -7.3(5) . . . . ? P3 O3 C183 C173 171.9(3) . . . . ? C163 C173 C183 N123 2.4(7) . . . . ? C163 C173 C183 O3 -176.7(4) . . . . ? C123 N113 C193 N123 -172.8(4) . . . . ? Cu3 N113 C193 N123 8.8(6) . . . . ? C123 N113 C193 C153 8.5(7) . . . . ? Cu3 N113 C193 C153 -169.9(3) . . . . ? C183 N123 C193 N113 -166.0(4) . . . . ? Pt3 N123 C193 N113 19.0(6) . . . . ? C183 N123 C193 C153 12.7(6) . . . . ? Pt3 N123 C193 C153 -162.3(3) . . . . ? C163 C153 C193 N113 172.9(4) . . . . ? C143 C153 C193 N113 -7.3(7) . . . . ? C163 C153 C193 N123 -5.7(7) . . . . ? C143 C153 C193 N123 174.1(4) . . . . ? C113 N213 C313 C323 -151.7(4) . . . . ? C213 N213 C313 C323 78.2(5) . . . . ? Cu3 N213 C313 C323 -44.5(4) . . . . ? C363 N313 C323 C333 -0.5(7) . . . . ? Cu3 N313 C323 C333 171.4(4) . . . . ? C363 N313 C323 C313 178.1(4) . . . . ? Cu3 N313 C323 C313 -10.0(5) . . . . ? N213 C313 C323 N313 42.6(6) . . . . ? N213 C313 C323 C333 -138.9(5) . . . . ? N313 C323 C333 C343 0.8(8) . . . . ? C313 C323 C333 C343 -177.6(5) . . . . ? C323 C333 C343 C353 -0.7(9) . . . . ? C333 C343 C353 C363 0.3(8) . . . . ? C323 N313 C363 C353 0.0(7) . . . . ? Cu3 N313 C363 C353 -170.8(4) . . . . ? C343 C353 C363 N313 0.1(8) . . . . ? O3 P3 C413 C433 -66.4(5) . . . . ? C513 P3 C413 C433 36.8(5) . . . . ? Pt3 P3 C413 C433 -177.6(4) . . . . ? O3 P3 C413 C423 55.2(5) . . . . ? C513 P3 C413 C423 158.3(4) . . . . ? Pt3 P3 C413 C423 -56.1(5) . . . . ? O3 P3 C413 C443 168.3(5) . . . . ? C513 P3 C413 C443 -88.6(5) . . . . ? Pt3 P3 C413 C443 57.0(5) . . . . ? O3 P3 C513 C543 172.8(5) . . . . ? C413 P3 C513 C543 66.2(5) . . . . ? Pt3 P3 C513 C543 -79.3(5) . . . . ? O3 P3 C513 C533 -68.6(4) . . . . ? C413 P3 C513 C533 -175.2(4) . . . . ? Pt3 P3 C513 C533 39.3(4) . . . . ? O3 P3 C513 C523 50.2(4) . . . . ? C413 P3 C513 C523 -56.4(5) . . . . ? Pt3 P3 C513 C523 158.2(3) . . . . ? C314 O41 C114 C214 170.4(13) . . . . ? C114 O41 C314 C414 -178.0(9) . . . . ? C324 O42 C124 C224 87(3) . . . . ? C124 O42 C324 C424 170.3(18) . . . . ? C15 C15 C25 C35 173.3(7) 3_567 . . . ?