#------------------------------------------------------------------------------ #$Date: 2021-10-07 02:14:01 +0300 (Thu, 07 Oct 2021) $ #$Revision: 269808 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708529.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_7708529 loop_ _publ_author_name 'Nabavizadeh, S. Masoud' 'Molaee, Hajar' 'Haddadi, Elahe' 'Niroomand Hosseini, Fatemeh' 'Hoseini, S. Jafar' 'Abu-Omar, Mahdi M' _publ_section_title ; Tetranuclear rollover cyclometalated organoplatinum-rhenium compounds; C-I oxidative addition and C-C reductive elimination using a rollover cycloplatinated dimer. ; _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_paper_doi 10.1039/d1dt02086b _journal_year 2021 _chemical_formula_sum 'C42 H46 I2 N2 P2 Pt2' _chemical_formula_weight 1284.73 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-04-26 deposited with the CCDC. 2021-09-13 downloaded from the CCDC. ; _cell_angle_alpha 71.461(11) _cell_angle_beta 84.633(8) _cell_angle_gamma 76.338(6) _cell_formula_units_Z 2 _cell_length_a 11.721(3) _cell_length_b 13.229(4) _cell_length_c 14.256(4) _cell_measurement_reflns_used 330 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.6 _cell_measurement_theta_min 2.7 _cell_volume 2036.1(10) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.952 _diffrn_measurement_device_type 'Bruker Kappa Apex II' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0476 _diffrn_reflns_av_unetI/netI 0.0865 _diffrn_reflns_Laue_measured_fraction_full 0.960 _diffrn_reflns_Laue_measured_fraction_max 0.952 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 12953 _diffrn_reflns_point_group_measured_fraction_full 0.960 _diffrn_reflns_point_group_measured_fraction_max 0.952 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.219 _diffrn_reflns_theta_min 1.507 _exptl_absorpt_coefficient_mu 8.490 _exptl_absorpt_correction_T_max 0.7455 _exptl_absorpt_correction_T_min 0.4740 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour pale_yellow _exptl_crystal_density_diffrn 2.096 _exptl_crystal_description rod _exptl_crystal_F_000 1208 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _refine_diff_density_max 2.407 _refine_diff_density_min -3.180 _refine_diff_density_rms 0.277 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 455 _refine_ls_number_reflns 8645 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.992 _refine_ls_R_factor_all 0.0801 _refine_ls_R_factor_gt 0.0475 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1048 _refine_ls_wR_factor_ref 0.1188 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6177 _reflns_number_total 8645 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02086b2.cif _cod_data_source_block 09072017_49_0m _cod_database_code 7708529 _shelx_shelxl_version_number 2014/7 _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 0.282 _shelx_estimated_absorpt_t_max 0.676 _shelx_res_file ; 09072017_49_0m.res created by SHELXL-2014/7 TITL 09072017_49_01_a.res in P-1 CELL 0.71073 11.7210 13.2290 14.2562 71.461 84.633 76.338 ZERR 2.000 0.0034 0.0035 0.0042 0.011 0.008 0.006 LATT 1 SFAC C H N P I Pt UNIT 84 92 4 4 4 4 L.S. 10 ACTA BOND $H FMAP 2 PLAN 20 conf size 0.2 0.1 0.05 TEMP -173.150 WGHT 0.056200 FVAR 0.18834 C1 1 0.637029 0.386108 0.939374 11.00000 0.02915 0.03426 = 0.02121 -0.01189 -0.00435 -0.00361 AFIX 137 H1A 2 0.693334 0.403564 0.975235 11.00000 -1.50000 H1B 2 0.651015 0.306709 0.953690 11.00000 -1.50000 H1C 2 0.556942 0.413797 0.960450 11.00000 -1.50000 AFIX 0 C2 1 0.812293 0.396894 0.785582 11.00000 0.01672 0.02086 = 0.01790 -0.00694 -0.00164 -0.00222 C3 1 0.845529 0.288135 0.789371 11.00000 0.02246 0.02714 = 0.01509 -0.00516 0.00247 -0.00411 AFIX 43 H3 2 0.787790 0.245313 0.803533 11.00000 -1.20000 AFIX 0 C4 1 0.960769 0.240364 0.773033 11.00000 0.01999 0.03073 = 0.02199 -0.00988 -0.00030 -0.00220 AFIX 43 H4 2 0.981973 0.165518 0.776075 11.00000 -1.20000 AFIX 0 C5 1 1.046197 0.303562 0.751892 11.00000 0.02030 0.03379 = 0.01930 -0.01238 -0.01089 0.00290 AFIX 43 H5 2 1.125862 0.271142 0.741611 11.00000 -1.20000 AFIX 0 C6 1 1.014572 0.413005 0.746002 11.00000 0.02299 0.01499 = 0.03137 0.00026 -0.00411 -0.00792 AFIX 43 H6 2 1.072511 0.455701 0.729934 11.00000 -1.20000 AFIX 0 C7 1 0.897627 0.461703 0.763537 11.00000 0.02343 0.02829 = 0.01579 -0.01121 -0.00095 -0.00124 AFIX 43 H7 2 0.876257 0.536496 0.760667 11.00000 -1.20000 AFIX 0 C8 1 0.634198 0.592968 0.802879 11.00000 0.01764 0.01555 = 0.02272 -0.00853 0.00143 -0.00040 C9 1 0.693343 0.622475 0.866927 11.00000 0.02158 0.03771 = 0.01745 -0.01463 -0.00771 0.00358 AFIX 43 H9 2 0.751131 0.568686 0.909057 11.00000 -1.20000 AFIX 0 C10 1 0.669482 0.728035 0.870159 11.00000 0.02672 0.03246 = 0.02819 -0.01771 -0.00107 -0.00935 AFIX 43 H10 2 0.710840 0.746317 0.914477 11.00000 -1.20000 AFIX 0 C11 1 0.584815 0.809106 0.808828 11.00000 0.01727 0.02269 = 0.03961 -0.02206 0.00382 -0.00204 AFIX 43 H11 2 0.567234 0.882054 0.811426 11.00000 -1.20000 AFIX 0 C12 1 0.527303 0.779415 0.744005 11.00000 0.02264 0.03467 = 0.03475 -0.01768 0.00413 -0.00027 AFIX 43 H12 2 0.469764 0.833472 0.701817 11.00000 -1.20000 AFIX 0 C13 1 0.550989 0.674610 0.739035 11.00000 0.01408 0.03300 = 0.01722 -0.01112 -0.00037 -0.00058 AFIX 43 H13 2 0.511624 0.657130 0.692914 11.00000 -1.20000 AFIX 0 C14 1 0.604003 0.521019 0.580311 11.00000 0.01568 0.01644 = 0.01984 -0.00293 -0.00729 -0.00402 C15 1 0.544448 0.531215 0.495034 11.00000 0.01362 0.01065 = 0.01630 -0.00856 -0.00346 -0.00029 C16 1 0.649319 0.650612 0.387985 11.00000 0.01819 0.01576 = 0.02951 -0.00709 0.00237 -0.00697 AFIX 43 H16 2 0.663819 0.696611 0.323783 11.00000 -1.20000 AFIX 0 C17 1 0.716165 0.642253 0.466974 11.00000 0.01417 0.02641 = 0.02693 -0.00737 -0.00155 -0.01164 AFIX 43 H17 2 0.778090 0.680111 0.455857 11.00000 -1.20000 AFIX 0 C18 1 0.692603 0.578474 0.562466 11.00000 0.01341 0.02278 = 0.01832 -0.00650 -0.00348 -0.00769 AFIX 43 H18 2 0.737934 0.574413 0.615935 11.00000 -1.20000 AFIX 0 C19 1 0.122592 0.726172 0.849139 11.00000 0.02706 0.01756 = 0.01609 -0.00954 -0.00239 -0.00423 C20 1 0.233946 0.691508 0.812315 11.00000 0.01435 0.02708 = 0.03719 -0.01130 0.00675 -0.00786 AFIX 43 H20 2 0.281288 0.742963 0.782438 11.00000 -1.20000 AFIX 0 C21 1 0.276955 0.581332 0.818889 11.00000 0.01830 0.03239 = 0.02416 -0.01782 0.00648 -0.00056 AFIX 43 H21 2 0.353035 0.558179 0.793370 11.00000 -1.20000 AFIX 0 C22 1 0.208329 0.506634 0.862580 11.00000 0.02865 0.02349 = 0.02082 -0.00352 -0.00551 -0.00319 AFIX 43 H22 2 0.237820 0.431576 0.868515 11.00000 -1.20000 AFIX 0 C23 1 0.096762 0.540836 0.897720 11.00000 0.03339 0.02108 = 0.02356 -0.01106 -0.00034 -0.00689 AFIX 43 H23 2 0.049271 0.489154 0.926040 11.00000 -1.20000 AFIX 0 C24 1 0.052927 0.649742 0.892270 11.00000 0.02048 0.02847 = 0.01801 -0.01219 0.00714 -0.01440 AFIX 43 H24 2 -0.023509 0.672205 0.917523 11.00000 -1.20000 AFIX 0 C25 1 -0.070493 0.901442 0.886535 11.00000 0.01922 0.00614 = 0.01836 -0.00373 0.00485 -0.00344 C26 1 -0.099276 0.845126 0.984831 11.00000 0.02368 0.02774 = 0.01634 -0.01477 0.00112 -0.01563 AFIX 43 H26 2 -0.040560 0.789397 1.024280 11.00000 -1.20000 AFIX 0 C27 1 -0.211958 0.869281 1.025577 11.00000 0.02397 0.02522 = 0.02310 -0.01502 0.00798 -0.00988 AFIX 43 H27 2 -0.230329 0.830133 1.091470 11.00000 -1.20000 AFIX 0 C28 1 -0.297071 0.952788 0.966611 11.00000 0.01958 0.03411 = 0.03324 -0.02166 0.00475 -0.01390 AFIX 43 H28 2 -0.373788 0.970338 0.993461 11.00000 -1.20000 AFIX 0 C29 1 -0.271820 1.010770 0.869404 11.00000 0.01483 0.02731 = 0.04050 -0.02231 0.00797 -0.00283 AFIX 43 H29 2 -0.330931 1.066406 0.830344 11.00000 -1.20000 AFIX 0 C30 1 -0.155983 0.985394 0.829404 11.00000 0.02158 0.02604 = 0.01264 -0.00865 0.00435 -0.01297 AFIX 43 H30 2 -0.137120 1.025584 0.764008 11.00000 -1.20000 AFIX 0 C31 1 0.164354 0.882005 0.931607 11.00000 0.02649 0.03031 = 0.01835 -0.00681 -0.00086 -0.01075 AFIX 137 H31A 2 0.140550 0.955730 0.937982 11.00000 -1.50000 H31B 2 0.247959 0.867248 0.913342 11.00000 -1.50000 H31C 2 0.150751 0.828467 0.994854 11.00000 -1.50000 AFIX 0 C32 1 0.036256 1.035792 0.472947 11.00000 0.01962 0.01000 = 0.01242 -0.00485 0.00404 -0.00238 C33 1 0.021804 1.085888 0.368823 11.00000 0.02021 0.01217 = 0.01779 -0.00868 0.00746 -0.00602 C34 1 0.093340 1.156680 0.322516 11.00000 0.02153 0.00880 = 0.02161 0.00181 0.00156 -0.00759 AFIX 43 H34 2 0.087803 1.193043 0.253391 11.00000 -1.20000 AFIX 0 C35 1 0.174825 1.174706 0.378567 11.00000 0.01857 0.01997 = 0.01856 0.00064 -0.00341 -0.01203 AFIX 43 H35 2 0.223403 1.224379 0.346415 11.00000 -1.20000 AFIX 0 C36 1 0.186221 1.122698 0.478259 11.00000 0.02031 0.02739 = 0.02258 -0.01481 -0.00006 -0.00510 AFIX 43 H36 2 0.244228 1.134470 0.513494 11.00000 -1.20000 AFIX 0 C37 1 0.048486 0.628691 0.500674 11.00000 0.03437 0.02794 = 0.04810 -0.01732 0.00146 -0.01299 AFIX 137 H37A 2 -0.008488 0.694778 0.466689 11.00000 -1.50000 H37B 2 0.008475 0.581178 0.553915 11.00000 -1.50000 H37C 2 0.084218 0.589812 0.453383 11.00000 -1.50000 AFIX 0 C38 1 0.142834 0.659968 0.543856 11.00000 0.02571 0.03082 = 0.01971 -0.01228 0.00492 -0.01184 AFIX 23 H38A 2 0.107177 0.692993 0.595991 11.00000 -1.20000 H38B 2 0.201915 0.593101 0.575388 11.00000 -1.20000 AFIX 0 C39 1 0.203437 0.739035 0.468190 11.00000 0.02920 0.02474 = 0.03289 -0.01489 -0.00335 0.00173 AFIX 23 H39A 2 0.142954 0.803409 0.434097 11.00000 -1.20000 H39B 2 0.241638 0.703917 0.418058 11.00000 -1.20000 AFIX 0 C40 1 0.295248 0.779028 0.506834 11.00000 0.02752 0.02703 = 0.02234 -0.01021 -0.00649 -0.00294 AFIX 23 H40A 2 0.258249 0.812953 0.558062 11.00000 -1.20000 H40B 2 0.357817 0.715445 0.538762 11.00000 -1.20000 AFIX 0 C41 1 0.350637 0.861221 0.427104 11.00000 0.02949 0.04161 = 0.02826 -0.01552 0.00456 -0.02051 AFIX 23 H41A 2 0.287746 0.924107 0.394492 11.00000 -1.20000 H41B 2 0.388443 0.826786 0.376417 11.00000 -1.20000 AFIX 0 C42 1 0.442526 0.903875 0.465201 11.00000 0.03811 0.04089 = 0.03566 -0.00418 0.00125 -0.01335 AFIX 137 H42A 2 0.403682 0.948116 0.507488 11.00000 -1.50000 H42B 2 0.481380 0.948764 0.408910 11.00000 -1.50000 H42C 2 0.501075 0.841926 0.503485 11.00000 -1.50000 AFIX 0 I1 5 0.466202 0.262349 0.847862 11.00000 0.02191 0.02384 = 0.02040 -0.00244 0.00213 -0.00803 I2 5 0.275801 1.047745 0.723571 11.00000 0.01851 0.02293 = 0.01895 -0.00757 0.00060 -0.00904 N1 3 0.564496 0.594186 0.401790 11.00000 0.01804 0.02094 = 0.01325 -0.00702 -0.00322 -0.00590 N2 3 0.114830 1.054384 0.526817 11.00000 0.01888 0.01820 = 0.00294 -0.00204 0.00430 -0.01011 P1 4 0.655363 0.450221 0.806008 11.00000 0.01529 0.02192 = 0.01469 -0.00845 -0.00248 -0.00429 P2 4 0.078994 0.871972 0.836713 11.00000 0.01452 0.01856 = 0.00949 -0.00214 -0.00006 -0.00958 PT1 6 0.543453 0.418754 0.704011 11.00000 0.01318 0.01841 = 0.01287 -0.00542 -0.00005 -0.00567 PT2 6 0.103812 0.969348 0.679865 11.00000 0.01591 0.01585 = 0.01196 -0.00396 0.00047 -0.00700 HKLF 4 REM 09072017_49_01_a.res in P-1 REM R1 = 0.0475 for 6177 Fo > 4sig(Fo) and 0.0801 for all 8645 data REM 455 parameters refined using 0 restraints END WGHT 0.0562 0.0000 REM Highest difference peak 2.407, deepest hole -3.180, 1-sigma level 0.277 Q1 1 0.0307 0.9102 0.7057 11.00000 0.05 2.41 Q2 1 0.5152 0.4652 0.6521 11.00000 0.05 2.38 Q3 1 0.0759 1.0284 0.6237 11.00000 0.05 2.11 Q4 1 0.1361 0.8988 0.7435 11.00000 0.05 2.00 Q5 1 0.5687 0.3764 0.7566 11.00000 0.05 1.84 Q6 1 0.5720 0.3414 0.7667 11.00000 0.05 1.81 Q7 1 0.1340 0.9077 0.6699 11.00000 0.05 1.72 Q8 1 0.5948 0.4723 0.6780 11.00000 0.05 1.69 Q9 1 0.5793 0.3690 0.6812 11.00000 0.05 1.68 Q10 1 0.5091 0.4718 0.7209 11.00000 0.05 1.62 Q11 1 0.6383 0.4060 0.7613 11.00000 0.05 1.50 Q12 1 0.6214 0.4346 0.7575 11.00000 0.05 1.47 Q13 1 0.7464 0.5608 0.7413 11.00000 0.05 1.42 Q14 1 0.3006 0.9938 0.7875 11.00000 0.05 1.39 Q15 1 0.5610 0.4860 0.9540 11.00000 0.05 1.35 Q16 1 0.0873 1.0400 0.7136 11.00000 0.05 1.32 Q17 1 -0.0375 0.7558 0.8350 11.00000 0.05 1.29 Q18 1 0.5360 0.4819 0.7548 11.00000 0.05 1.28 Q19 1 0.4963 0.1999 0.9102 11.00000 0.05 1.27 Q20 1 0.2787 0.7796 0.9857 11.00000 0.05 1.27 ; _shelx_res_checksum 9711 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6370(10) 0.3861(9) 0.9394(8) 0.028(3) Uani 1 1 d . . . . . H1A H 0.6933 0.4036 0.9752 0.042 Uiso 1 1 calc R U . . . H1B H 0.6510 0.3067 0.9537 0.042 Uiso 1 1 calc R U . . . H1C H 0.5569 0.4138 0.9605 0.042 Uiso 1 1 calc R U . . . C2 C 0.8123(9) 0.3969(8) 0.7856(8) 0.018(2) Uani 1 1 d . . . . . C3 C 0.8455(9) 0.2881(9) 0.7894(8) 0.022(2) Uani 1 1 d . . . . . H3 H 0.7878 0.2453 0.8035 0.027 Uiso 1 1 calc R U . . . C4 C 0.9608(9) 0.2404(9) 0.7730(8) 0.024(2) Uani 1 1 d . . . . . H4 H 0.9820 0.1655 0.7761 0.029 Uiso 1 1 calc R U . . . C5 C 1.0462(9) 0.3036(9) 0.7519(8) 0.024(2) Uani 1 1 d . . . . . H5 H 1.1259 0.2711 0.7416 0.029 Uiso 1 1 calc R U . . . C6 C 1.0146(9) 0.4130(8) 0.7460(8) 0.024(2) Uani 1 1 d . . . . . H6 H 1.0725 0.4557 0.7299 0.029 Uiso 1 1 calc R U . . . C7 C 0.8976(9) 0.4617(9) 0.7635(8) 0.022(2) Uani 1 1 d . . . . . H7 H 0.8763 0.5365 0.7607 0.027 Uiso 1 1 calc R U . . . C8 C 0.6342(9) 0.5930(8) 0.8029(8) 0.019(2) Uani 1 1 d . . . . . C9 C 0.6933(9) 0.6225(9) 0.8669(8) 0.025(3) Uani 1 1 d . . . . . H9 H 0.7511 0.5687 0.9091 0.030 Uiso 1 1 calc R U . . . C10 C 0.6695(10) 0.7280(9) 0.8702(9) 0.027(3) Uani 1 1 d . . . . . H10 H 0.7108 0.7463 0.9145 0.032 Uiso 1 1 calc R U . . . C11 C 0.5848(9) 0.8091(9) 0.8088(9) 0.024(2) Uani 1 1 d . . . . . H11 H 0.5672 0.8821 0.8114 0.029 Uiso 1 1 calc R U . . . C12 C 0.5273(10) 0.7794(10) 0.7440(9) 0.030(3) Uani 1 1 d . . . . . H12 H 0.4698 0.8335 0.7018 0.036 Uiso 1 1 calc R U . . . C13 C 0.5510(9) 0.6746(9) 0.7390(8) 0.021(2) Uani 1 1 d . . . . . H13 H 0.5116 0.6571 0.6929 0.026 Uiso 1 1 calc R U . . . C14 C 0.6040(9) 0.5210(8) 0.5803(8) 0.017(2) Uani 1 1 d . . . . . C15 C 0.5444(8) 0.5312(7) 0.4950(7) 0.013(2) Uani 1 1 d . . . . . C16 C 0.6493(9) 0.6506(8) 0.3880(8) 0.021(2) Uani 1 1 d . . . . . H16 H 0.6638 0.6966 0.3238 0.025 Uiso 1 1 calc R U . . . C17 C 0.7162(9) 0.6423(8) 0.4670(8) 0.021(2) Uani 1 1 d . . . . . H17 H 0.7781 0.6801 0.4559 0.026 Uiso 1 1 calc R U . . . C18 C 0.6926(8) 0.5785(8) 0.5625(8) 0.017(2) Uani 1 1 d . . . . . H18 H 0.7379 0.5744 0.6159 0.021 Uiso 1 1 calc R U . . . C19 C 0.1226(9) 0.7262(8) 0.8491(8) 0.019(2) Uani 1 1 d . . . . . C20 C 0.2339(9) 0.6915(9) 0.8123(9) 0.026(3) Uani 1 1 d . . . . . H20 H 0.2813 0.7430 0.7824 0.031 Uiso 1 1 calc R U . . . C21 C 0.2770(9) 0.5813(9) 0.8189(8) 0.024(2) Uani 1 1 d . . . . . H21 H 0.3530 0.5582 0.7934 0.029 Uiso 1 1 calc R U . . . C22 C 0.2083(10) 0.5066(9) 0.8626(8) 0.025(2) Uani 1 1 d . . . . . H22 H 0.2378 0.4316 0.8685 0.030 Uiso 1 1 calc R U . . . C23 C 0.0968(10) 0.5408(9) 0.8977(8) 0.025(2) Uani 1 1 d . . . . . H23 H 0.0493 0.4892 0.9260 0.030 Uiso 1 1 calc R U . . . C24 C 0.0529(9) 0.6497(9) 0.8923(8) 0.020(2) Uani 1 1 d . . . . . H24 H -0.0235 0.6722 0.9175 0.024 Uiso 1 1 calc R U . . . C25 C -0.0705(9) 0.9014(7) 0.8865(7) 0.015(2) Uani 1 1 d . . . . . C26 C -0.0993(9) 0.8451(9) 0.9848(8) 0.019(2) Uani 1 1 d . . . . . H26 H -0.0406 0.7894 1.0243 0.023 Uiso 1 1 calc R U . . . C27 C -0.2120(9) 0.8693(9) 1.0256(8) 0.022(2) Uani 1 1 d . . . . . H27 H -0.2303 0.8301 1.0915 0.026 Uiso 1 1 calc R U . . . C28 C -0.2971(10) 0.9528(9) 0.9666(9) 0.025(2) Uani 1 1 d . . . . . H28 H -0.3738 0.9703 0.9935 0.030 Uiso 1 1 calc R U . . . C29 C -0.2718(9) 1.0108(9) 0.8694(9) 0.026(3) Uani 1 1 d . . . . . H29 H -0.3309 1.0664 0.8303 0.031 Uiso 1 1 calc R U . . . C30 C -0.1560(9) 0.9854(8) 0.8294(8) 0.018(2) Uani 1 1 d . . . . . H30 H -0.1371 1.0256 0.7640 0.022 Uiso 1 1 calc R U . . . C31 C 0.1644(10) 0.8820(9) 0.9316(8) 0.024(2) Uani 1 1 d . . . . . H31A H 0.1405 0.9557 0.9380 0.037 Uiso 1 1 calc R U . . . H31B H 0.2480 0.8672 0.9133 0.037 Uiso 1 1 calc R U . . . H31C H 0.1508 0.8285 0.9949 0.037 Uiso 1 1 calc R U . . . C32 C 0.0363(9) 1.0358(7) 0.4729(7) 0.014(2) Uani 1 1 d . . . . . C33 C 0.0218(9) 1.0859(8) 0.3688(7) 0.016(2) Uani 1 1 d . . . . . C34 C 0.0933(9) 1.1567(7) 0.3225(8) 0.018(2) Uani 1 1 d . . . . . H34 H 0.0878 1.1930 0.2534 0.022 Uiso 1 1 calc R U . . . C35 C 0.1748(9) 1.1747(8) 0.3786(8) 0.019(2) Uani 1 1 d . . . . . H35 H 0.2234 1.2244 0.3464 0.023 Uiso 1 1 calc R U . . . C36 C 0.1862(9) 1.1227(9) 0.4783(8) 0.022(2) Uani 1 1 d . . . . . H36 H 0.2442 1.1345 0.5135 0.026 Uiso 1 1 calc R U . . . C37 C 0.0485(11) 0.6287(10) 0.5007(10) 0.035(3) Uani 1 1 d . . . . . H37A H -0.0085 0.6948 0.4667 0.052 Uiso 1 1 calc R U . . . H37B H 0.0085 0.5812 0.5539 0.052 Uiso 1 1 calc R U . . . H37C H 0.0842 0.5898 0.4534 0.052 Uiso 1 1 calc R U . . . C38 C 0.1428(10) 0.6600(9) 0.5439(8) 0.024(2) Uani 1 1 d . . . . . H38A H 0.1072 0.6930 0.5960 0.028 Uiso 1 1 calc R U . . . H38B H 0.2019 0.5931 0.5754 0.028 Uiso 1 1 calc R U . . . C39 C 0.2034(10) 0.7390(9) 0.4682(9) 0.029(3) Uani 1 1 d . . . . . H39A H 0.1430 0.8034 0.4341 0.034 Uiso 1 1 calc R U . . . H39B H 0.2416 0.7039 0.4181 0.034 Uiso 1 1 calc R U . . . C40 C 0.2952(10) 0.7790(9) 0.5068(8) 0.025(3) Uani 1 1 d . . . . . H40A H 0.2582 0.8130 0.5581 0.030 Uiso 1 1 calc R U . . . H40B H 0.3578 0.7154 0.5388 0.030 Uiso 1 1 calc R U . . . C41 C 0.3506(10) 0.8612(10) 0.4271(9) 0.030(3) Uani 1 1 d . . . . . H41A H 0.2877 0.9241 0.3945 0.036 Uiso 1 1 calc R U . . . H41B H 0.3884 0.8268 0.3764 0.036 Uiso 1 1 calc R U . . . C42 C 0.4425(12) 0.9039(11) 0.4652(10) 0.039(3) Uani 1 1 d . . . . . H42A H 0.4037 0.9481 0.5075 0.059 Uiso 1 1 calc R U . . . H42B H 0.4814 0.9488 0.4089 0.059 Uiso 1 1 calc R U . . . H42C H 0.5011 0.8419 0.5035 0.059 Uiso 1 1 calc R U . . . I1 I 0.46620(6) 0.26235(6) 0.84786(5) 0.02273(16) Uani 1 1 d . . . . . I2 I 0.27580(6) 1.04775(5) 0.72357(5) 0.01913(15) Uani 1 1 d . . . . . N1 N 0.5645(7) 0.5942(7) 0.4018(6) 0.0165(18) Uani 1 1 d . . . . . N2 N 0.1148(7) 1.0544(6) 0.5268(5) 0.0129(17) Uani 1 1 d . . . . . P1 P 0.6554(2) 0.4502(2) 0.8060(2) 0.0164(5) Uani 1 1 d . . . . . P2 P 0.0790(2) 0.8720(2) 0.83671(18) 0.0137(5) Uani 1 1 d . . . . . Pt1 Pt 0.54345(3) 0.41875(3) 0.70401(3) 0.01429(10) Uani 1 1 d . . . . . Pt2 Pt 0.10381(3) 0.96935(3) 0.67986(3) 0.01408(10) 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 C1 0.029(6) 0.034(7) 0.021(6) -0.012(5) -0.004(5) -0.004(5) C2 0.017(5) 0.021(5) 0.018(5) -0.007(4) -0.002(4) -0.002(4) C3 0.022(6) 0.027(6) 0.015(5) -0.005(4) 0.002(4) -0.004(5) C4 0.020(6) 0.031(6) 0.022(6) -0.010(5) 0.000(4) -0.002(5) C5 0.020(6) 0.034(6) 0.019(6) -0.012(5) -0.011(4) 0.003(5) C6 0.023(6) 0.015(5) 0.031(7) 0.000(5) -0.004(5) -0.008(4) C7 0.023(6) 0.028(6) 0.016(5) -0.011(5) -0.001(4) -0.001(5) C8 0.018(5) 0.016(5) 0.023(6) -0.009(4) 0.001(4) 0.000(4) C9 0.022(6) 0.038(7) 0.017(6) -0.015(5) -0.008(4) 0.004(5) C10 0.027(6) 0.032(6) 0.028(6) -0.018(5) -0.001(5) -0.009(5) C11 0.017(5) 0.023(6) 0.040(7) -0.022(5) 0.004(5) -0.002(4) C12 0.023(6) 0.035(7) 0.035(7) -0.018(6) 0.004(5) 0.000(5) C13 0.014(5) 0.033(6) 0.017(5) -0.011(5) 0.000(4) -0.001(4) C14 0.016(5) 0.016(5) 0.020(6) -0.003(4) -0.007(4) -0.004(4) C15 0.014(5) 0.011(5) 0.016(5) -0.009(4) -0.003(4) 0.000(4) C16 0.018(5) 0.016(5) 0.030(6) -0.007(4) 0.002(4) -0.007(4) C17 0.014(5) 0.026(6) 0.027(6) -0.007(5) -0.002(4) -0.012(4) C18 0.013(5) 0.023(5) 0.018(5) -0.007(4) -0.003(4) -0.008(4) C19 0.027(6) 0.018(5) 0.016(5) -0.010(4) -0.002(4) -0.004(4) C20 0.014(5) 0.027(6) 0.037(7) -0.011(5) 0.007(5) -0.008(4) C21 0.018(5) 0.032(6) 0.024(6) -0.018(5) 0.006(4) -0.001(5) C22 0.029(6) 0.023(6) 0.021(6) -0.004(5) -0.006(5) -0.003(5) C23 0.033(6) 0.021(6) 0.024(6) -0.011(5) 0.000(5) -0.007(5) C24 0.020(5) 0.028(6) 0.018(5) -0.012(4) 0.007(4) -0.014(4) C25 0.019(5) 0.006(4) 0.018(5) -0.004(4) 0.005(4) -0.003(4) C26 0.024(5) 0.028(6) 0.016(5) -0.015(4) 0.001(4) -0.016(4) C27 0.024(6) 0.025(6) 0.023(6) -0.015(5) 0.008(4) -0.010(5) C28 0.020(6) 0.034(6) 0.033(7) -0.022(5) 0.005(5) -0.014(5) C29 0.015(5) 0.027(6) 0.041(7) -0.022(5) 0.008(5) -0.003(4) C30 0.022(5) 0.026(6) 0.013(5) -0.009(4) 0.004(4) -0.013(4) C31 0.026(6) 0.030(6) 0.018(6) -0.007(5) -0.001(4) -0.011(5) C32 0.020(5) 0.010(5) 0.012(5) -0.005(4) 0.004(4) -0.002(4) C33 0.020(5) 0.012(5) 0.018(5) -0.009(4) 0.007(4) -0.006(4) C34 0.022(5) 0.009(5) 0.022(6) 0.002(4) 0.002(4) -0.008(4) C35 0.019(5) 0.020(5) 0.019(6) 0.001(4) -0.003(4) -0.012(4) C36 0.020(5) 0.027(6) 0.023(6) -0.015(5) 0.000(4) -0.005(4) C37 0.034(7) 0.028(6) 0.048(8) -0.017(6) 0.001(6) -0.013(5) C38 0.026(6) 0.031(6) 0.020(6) -0.012(5) 0.005(4) -0.012(5) C39 0.029(6) 0.025(6) 0.033(7) -0.015(5) -0.003(5) 0.002(5) C40 0.028(6) 0.027(6) 0.022(6) -0.010(5) -0.006(5) -0.003(5) C41 0.029(6) 0.042(7) 0.028(7) -0.016(6) 0.005(5) -0.021(5) C42 0.038(8) 0.041(8) 0.036(8) -0.004(6) 0.001(6) -0.013(6) I1 0.0219(4) 0.0238(4) 0.0204(4) -0.0024(3) 0.0021(3) -0.0080(3) I2 0.0185(3) 0.0229(3) 0.0190(4) -0.0076(3) 0.0006(3) -0.0090(3) N1 0.018(4) 0.021(4) 0.013(4) -0.007(4) -0.003(3) -0.006(3) N2 0.019(4) 0.018(4) 0.003(4) -0.002(3) 0.004(3) -0.010(3) P1 0.0153(13) 0.0219(14) 0.0147(13) -0.0084(11) -0.0025(10) -0.0043(10) P2 0.0145(12) 0.0186(13) 0.0095(12) -0.0021(10) -0.0001(9) -0.0096(10) Pt1 0.01318(19) 0.0184(2) 0.0129(2) -0.00542(15) -0.00005(14) -0.00567(15) Pt2 0.0159(2) 0.0159(2) 0.0120(2) -0.00396(15) 0.00047(14) -0.00700(15) 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' I I -0.4742 1.8119 '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 P1 C1 H1A 109.5 . . ? P1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? P1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C7 119.6(9) . . ? C3 C2 P1 116.8(8) . . ? C7 C2 P1 123.6(8) . . ? C4 C3 C2 121.5(11) . . ? C4 C3 H3 119.2 . . ? C2 C3 H3 119.2 . . ? C3 C4 C5 119.3(11) . . ? C3 C4 H4 120.3 . . ? C5 C4 H4 120.3 . . ? C6 C5 C4 120.1(10) . . ? C6 C5 H5 119.9 . . ? C4 C5 H5 119.9 . . ? C5 C6 C7 120.7(11) . . ? C5 C6 H6 119.6 . . ? C7 C6 H6 119.6 . . ? C6 C7 C2 118.6(10) . . ? C6 C7 H7 120.7 . . ? C2 C7 H7 120.7 . . ? C9 C8 C13 118.6(9) . . ? C9 C8 P1 121.4(8) . . ? C13 C8 P1 119.9(8) . . ? C10 C9 C8 121.1(9) . . ? C10 C9 H9 119.5 . . ? C8 C9 H9 119.5 . . ? C9 C10 C11 120.7(10) . . ? C9 C10 H10 119.6 . . ? C11 C10 H10 119.6 . . ? C12 C11 C10 117.9(10) . . ? C12 C11 H11 121.0 . . ? C10 C11 H11 121.0 . . ? C13 C12 C11 122.1(10) . . ? C13 C12 H12 118.9 . . ? C11 C12 H12 118.9 . . ? C12 C13 C8 119.5(10) . . ? C12 C13 H13 120.2 . . ? C8 C13 H13 120.2 . . ? C18 C14 C15 114.5(9) . . ? C18 C14 Pt1 133.7(8) . . ? C15 C14 Pt1 111.8(7) . . ? N1 C15 C14 125.6(9) . . ? N1 C15 C15 115.7(10) . 2_666 ? C14 C15 C15 118.7(11) . 2_666 ? N1 C16 C17 120.6(10) . . ? N1 C16 H16 119.7 . . ? C17 C16 H16 119.7 . . ? C16 C17 C18 120.3(10) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C14 C18 C17 120.9(9) . . ? C14 C18 H18 119.5 . . ? C17 C18 H18 119.5 . . ? C20 C19 C24 119.3(9) . . ? C20 C19 P2 115.7(9) . . ? C24 C19 P2 125.0(8) . . ? C19 C20 C21 120.5(11) . . ? C19 C20 H20 119.7 . . ? C21 C20 H20 119.7 . . ? C22 C21 C20 119.7(10) . . ? C22 C21 H21 120.2 . . ? C20 C21 H21 120.2 . . ? C21 C22 C23 120.1(10) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C22 C23 C24 121.0(11) . . ? C22 C23 H23 119.5 . . ? C24 C23 H23 119.5 . . ? C23 C24 C19 119.4(10) . . ? C23 C24 H24 120.3 . . ? C19 C24 H24 120.3 . . ? C30 C25 C26 119.1(9) . . ? C30 C25 P2 119.9(8) . . ? C26 C25 P2 120.9(7) . . ? C27 C26 C25 121.8(10) . . ? C27 C26 H26 119.1 . . ? C25 C26 H26 119.1 . . ? C26 C27 C28 118.3(10) . . ? C26 C27 H27 120.9 . . ? C28 C27 H27 120.9 . . ? C29 C28 C27 121.6(10) . . ? C29 C28 H28 119.2 . . ? C27 C28 H28 119.2 . . ? C28 C29 C30 119.2(10) . . ? C28 C29 H29 120.4 . . ? C30 C29 H29 120.4 . . ? C25 C30 C29 120.0(10) . . ? C25 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? P2 C31 H31A 109.5 . . ? P2 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? P2 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N2 C32 C32 115.9(11) . 2_576 ? N2 C32 C33 124.2(9) . . ? C32 C32 C33 119.9(12) 2_576 . ? C34 C33 C32 116.1(9) . . ? C34 C33 Pt2 133.7(8) . 2_576 ? C32 C33 Pt2 110.1(7) . 2_576 ? C33 C34 C35 119.3(10) . . ? C33 C34 H34 120.3 . . ? C35 C34 H34 120.3 . . ? C36 C35 C34 122.0(10) . . ? C36 C35 H35 119.0 . . ? C34 C35 H35 119.0 . . ? N2 C36 C35 120.2(10) . . ? N2 C36 H36 119.9 . . ? C35 C36 H36 119.9 . . ? C38 C37 H37A 109.5 . . ? C38 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C38 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 C37 113.1(10) . . ? C39 C38 H38A 109.0 . . ? C37 C38 H38A 109.0 . . ? C39 C38 H38B 109.0 . . ? C37 C38 H38B 109.0 . . ? H38A C38 H38B 107.8 . . ? C38 C39 C40 116.2(10) . . ? C38 C39 H39A 108.2 . . ? C40 C39 H39A 108.2 . . ? C38 C39 H39B 108.2 . . ? C40 C39 H39B 108.2 . . ? H39A C39 H39B 107.4 . . ? C41 C40 C39 113.6(9) . . ? C41 C40 H40A 108.8 . . ? C39 C40 H40A 108.8 . . ? C41 C40 H40B 108.8 . . ? C39 C40 H40B 108.8 . . ? H40A C40 H40B 107.7 . . ? C40 C41 C42 114.3(10) . . ? C40 C41 H41A 108.7 . . ? C42 C41 H41A 108.7 . . ? C40 C41 H41B 108.7 . . ? C42 C41 H41B 108.7 . . ? H41A C41 H41B 107.6 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C16 N1 C15 118.1(9) . . ? C16 N1 Pt1 129.4(7) . 2_666 ? C15 N1 Pt1 112.4(7) . 2_666 ? C36 N2 C32 118.1(8) . . ? C36 N2 Pt2 129.4(7) . . ? C32 N2 Pt2 112.4(6) . . ? C8 P1 C1 99.7(5) . . ? C8 P1 C2 108.7(5) . . ? C1 P1 C2 101.9(5) . . ? C8 P1 Pt1 115.8(3) . . ? C1 P1 Pt1 117.7(4) . . ? C2 P1 Pt1 111.5(3) . . ? C31 P2 C19 101.9(5) . . ? C31 P2 C25 101.5(5) . . ? C19 P2 C25 108.9(5) . . ? C31 P2 Pt2 119.1(4) . . ? C19 P2 Pt2 109.6(3) . . ? C25 P2 Pt2 114.7(3) . . ? C14 Pt1 N1 81.3(4) . 2_666 ? C14 Pt1 P1 93.9(3) . . ? N1 Pt1 P1 174.2(2) 2_666 . ? C14 Pt1 I1 170.4(3) . . ? N1 Pt1 I1 91.7(2) 2_666 . ? P1 Pt1 I1 93.39(8) . . ? C33 Pt2 N2 81.5(4) 2_576 . ? C33 Pt2 P2 92.6(3) 2_576 . ? N2 Pt2 P2 174.1(2) . . ? C33 Pt2 I2 174.0(3) 2_576 . ? N2 Pt2 I2 92.7(2) . . ? P2 Pt2 I2 93.14(7) . . ? 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 C1 P1 1.834(11) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.384(14) . ? C2 C7 1.417(15) . ? C2 P1 1.839(10) . ? C3 C4 1.382(14) . ? C3 H3 0.9500 . ? C4 C5 1.404(16) . ? C4 H4 0.9500 . ? C5 C6 1.384(14) . ? C5 H5 0.9500 . ? C6 C7 1.406(15) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.393(14) . ? C8 C13 1.410(13) . ? C8 P1 1.832(10) . ? C9 C10 1.373(15) . ? C9 H9 0.9500 . ? C10 C11 1.401(15) . ? C10 H10 0.9500 . ? C11 C12 1.391(16) . ? C11 H11 0.9500 . ? C12 C13 1.372(15) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 C18 1.386(14) . ? C14 C15 1.412(13) . ? C14 Pt1 2.036(11) . ? C15 N1 1.359(13) . ? C15 C15 1.446(19) 2_666 ? C16 N1 1.343(13) . ? C16 C17 1.393(15) . ? C16 H16 0.9500 . ? C17 C18 1.397(15) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.390(15) . ? C19 C24 1.403(15) . ? C19 P2 1.829(10) . ? C20 C21 1.401(15) . ? C20 H20 0.9500 . ? C21 C22 1.379(16) . ? C21 H21 0.9500 . ? C22 C23 1.381(16) . ? C22 H22 0.9500 . ? C23 C24 1.390(14) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.397(13) . ? C25 C26 1.414(14) . ? C25 P2 1.829(10) . ? C26 C27 1.400(14) . ? C26 H26 0.9500 . ? C27 C28 1.403(15) . ? C27 H27 0.9500 . ? C28 C29 1.397(16) . ? C28 H28 0.9500 . ? C29 C30 1.429(14) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 P2 1.811(11) . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C32 N2 1.363(13) . ? C32 C32 1.42(2) 2_576 ? C32 C33 1.428(14) . ? C33 C34 1.375(14) . ? C33 Pt2 2.051(10) 2_576 ? C34 C35 1.407(14) . ? C34 H34 0.9500 . ? C35 C36 1.372(15) . ? C35 H35 0.9500 . ? C36 N2 1.359(14) . ? C36 H36 0.9500 . ? C37 C38 1.509(16) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.501(16) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C39 C40 1.519(16) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.518(16) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.538(17) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? I1 Pt1 2.6732(10) . ? I2 Pt2 2.6760(9) . ? N1 Pt1 2.128(8) 2_666 ? N2 Pt2 2.121(7) . ? P1 Pt1 2.238(3) . ? P2 Pt2 2.229(3) . ? Pt1 N1 2.128(8) 2_666 ? Pt2 C33 2.051(10) 2_576 ? 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 C7 C2 C3 C4 0.6(16) . . . . ? P1 C2 C3 C4 178.6(8) . . . . ? C2 C3 C4 C5 -0.1(16) . . . . ? C3 C4 C5 C6 -1.0(16) . . . . ? C4 C5 C6 C7 1.7(16) . . . . ? C5 C6 C7 C2 -1.2(16) . . . . ? C3 C2 C7 C6 0.0(15) . . . . ? P1 C2 C7 C6 -177.8(8) . . . . ? C13 C8 C9 C10 1.7(17) . . . . ? P1 C8 C9 C10 -174.2(9) . . . . ? C8 C9 C10 C11 -0.1(18) . . . . ? C9 C10 C11 C12 -0.9(18) . . . . ? C10 C11 C12 C13 0.1(18) . . . . ? C11 C12 C13 C8 1.5(18) . . . . ? C9 C8 C13 C12 -2.4(16) . . . . ? P1 C8 C13 C12 173.6(9) . . . . ? C18 C14 C15 N1 -2.7(14) . . . . ? Pt1 C14 C15 N1 179.4(7) . . . . ? C18 C14 C15 C15 176.1(10) . . . 2_666 ? Pt1 C14 C15 C15 -1.8(13) . . . 2_666 ? N1 C16 C17 C18 -2.6(15) . . . . ? C15 C14 C18 C17 1.4(14) . . . . ? Pt1 C14 C18 C17 178.7(8) . . . . ? C16 C17 C18 C14 1.1(15) . . . . ? C24 C19 C20 C21 -0.6(16) . . . . ? P2 C19 C20 C21 179.3(8) . . . . ? C19 C20 C21 C22 -0.2(17) . . . . ? C20 C21 C22 C23 1.4(16) . . . . ? C21 C22 C23 C24 -1.7(17) . . . . ? C22 C23 C24 C19 0.9(16) . . . . ? C20 C19 C24 C23 0.3(15) . . . . ? P2 C19 C24 C23 -179.6(8) . . . . ? C30 C25 C26 C27 1.7(15) . . . . ? P2 C25 C26 C27 177.6(7) . . . . ? C25 C26 C27 C28 -0.8(15) . . . . ? C26 C27 C28 C29 0.4(16) . . . . ? C27 C28 C29 C30 -0.8(16) . . . . ? C26 C25 C30 C29 -2.1(15) . . . . ? P2 C25 C30 C29 -178.0(8) . . . . ? C28 C29 C30 C25 1.7(16) . . . . ? N2 C32 C33 C34 0.1(14) . . . . ? C32 C32 C33 C34 178.1(10) 2_576 . . . ? N2 C32 C33 Pt2 178.8(7) . . . 2_576 ? C32 C32 C33 Pt2 -3.2(13) 2_576 . . 2_576 ? C32 C33 C34 C35 0.4(14) . . . . ? Pt2 C33 C34 C35 -177.9(7) 2_576 . . . ? C33 C34 C35 C36 0.8(15) . . . . ? C34 C35 C36 N2 -2.5(16) . . . . ? C37 C38 C39 C40 176.9(9) . . . . ? C38 C39 C40 C41 -178.3(9) . . . . ? C39 C40 C41 C42 179.1(10) . . . . ? C17 C16 N1 C15 1.5(14) . . . . ? C17 C16 N1 Pt1 -175.4(7) . . . 2_666 ? C14 C15 N1 C16 1.2(14) . . . . ? C15 C15 N1 C16 -177.5(10) 2_666 . . . ? C14 C15 N1 Pt1 178.7(7) . . . 2_666 ? C15 C15 N1 Pt1 -0.1(12) 2_666 . . 2_666 ? C35 C36 N2 C32 2.9(14) . . . . ? C35 C36 N2 Pt2 -176.4(7) . . . . ? C32 C32 N2 C36 -179.9(10) 2_576 . . . ? C33 C32 N2 C36 -1.8(14) . . . . ? C32 C32 N2 Pt2 -0.5(13) 2_576 . . . ? C33 C32 N2 Pt2 177.6(7) . . . . ? C9 C8 P1 C1 48.7(10) . . . . ? C13 C8 P1 C1 -127.1(9) . . . . ? C9 C8 P1 C2 -57.5(11) . . . . ? C13 C8 P1 C2 126.6(9) . . . . ? C9 C8 P1 Pt1 176.1(8) . . . . ? C13 C8 P1 Pt1 0.2(10) . . . . ? C3 C2 P1 C8 177.6(8) . . . . ? C7 C2 P1 C8 -4.5(10) . . . . ? C3 C2 P1 C1 72.8(9) . . . . ? C7 C2 P1 C1 -109.3(9) . . . . ? C3 C2 P1 Pt1 -53.6(9) . . . . ? C7 C2 P1 Pt1 124.3(8) . . . . ? C20 C19 P2 C31 -74.6(9) . . . . ? C24 C19 P2 C31 105.3(10) . . . . ? C20 C19 P2 C25 178.7(8) . . . . ? C24 C19 P2 C25 -1.4(10) . . . . ? C20 C19 P2 Pt2 52.5(9) . . . . ? C24 C19 P2 Pt2 -127.6(8) . . . . ? C30 C25 P2 C31 125.0(9) . . . . ? C26 C25 P2 C31 -50.8(9) . . . . ? C30 C25 P2 C19 -127.9(8) . . . . ? C26 C25 P2 C19 56.3(9) . . . . ? C30 C25 P2 Pt2 -4.7(9) . . . . ? C26 C25 P2 Pt2 179.5(7) . . . . ?