#------------------------------------------------------------------------------ #$Date: 2021-01-04 20:17:54 +0200 (Mon, 04 Jan 2021) $ #$Revision: 260472 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127757.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_7127757 loop_ _publ_author_name 'He, Lei' 'Meng, Zhenyu' 'Guo, Qianqian' 'Wu, Xiangyang' 'Teulade-Fichou, Marie-Paule' 'Yeow, Edwin Kok Lee' 'Shao, Fangwei' _publ_section_title ; Fluorogenic Pt complexes distinguish the quantity and folding behavior of RNA G-quadruplexes between live cancerous and healthy cells. ; _journal_issue 92 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 14459 _journal_page_last 14462 _journal_paper_doi 10.1039/d0cc05622g _journal_volume 56 _journal_year 2020 _chemical_formula_sum 'C51 H34 F12 N10 O P2 Pt2' _chemical_formula_weight 1483.00 _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 geom _audit_update_record ; 2019-10-14 deposited with the CCDC. 2020-10-27 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.991(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.8545(3) _cell_length_b 39.3855(16) _cell_length_c 17.3529(7) _cell_measurement_reflns_used 9405 _cell_measurement_temperature 103.(2) _cell_measurement_theta_max 66.5998 _cell_measurement_theta_min 2.2436 _cell_volume 4627.2(3) _computing_cell_refinement 'SAINT V8.37A (Bruker AXS Inc., 2015)' _computing_data_collection 'APEX3 (Bruker AXS Inc., 2016)' _computing_data_reduction 'SAINT V8.37A (Bruker AXS Inc., 2015)' _computing_molecular_graphics 'XP (Bruker AXS Inc., 2016)' _computing_publication_material 'APEX3 (Bruker AXS Inc., 2016)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'XS, VERSION 2013/1' _diffrn_ambient_temperature 103.(2) _diffrn_detector_area_resol_mean 8.3333 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator 'Multilayer Mirror' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0589 _diffrn_reflns_av_unetI/netI 0.0392 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 46 _diffrn_reflns_limit_k_min -46 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 50559 _diffrn_reflns_theta_full 66.69 _diffrn_reflns_theta_max 66.69 _diffrn_reflns_theta_min 2.24 _diffrn_source 'Incoatec Microfocus Source' _diffrn_source_type 'Bruker Kappa Duo APEX2' _exptl_absorpt_coefficient_mu 12.723 _exptl_absorpt_correction_T_max 0.79 _exptl_absorpt_correction_T_min 0.42 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 2.129 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 2848 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.240 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.020 _refine_diff_density_max 1.000 _refine_diff_density_min -2.066 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.220 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 705 _refine_ls_number_reflns 8170 _refine_ls_number_restraints 72 _refine_ls_restrained_S_all 1.215 _refine_ls_R_factor_all 0.0472 _refine_ls_R_factor_gt 0.0438 _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^)+(0.0142P)^2^+49.1929P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0999 _refine_ls_wR_factor_ref 0.1014 _reflns_number_gt 7587 _reflns_number_total 8170 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0cc05622g4.cif _cod_data_source_block sfw12s _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_database_code 7127757 _shelx_res_file ; sfw12s.res created by SHELXL-2014/7 TITL sfw12s in P2(1)/c CELL 1.54178 6.85450 39.38550 17.35290 90.0000 98.9906 90.0000 ZERR 4.00000 0.00030 0.00160 0.00070 0.0000 0.0024 0.0000 LATT 1 SYMM -X, 0.5+Y, 0.5-Z SFAC C H F N P Pt O UNIT 204 136 48 40 8 8 4 L.S. 4 ACTA BOND FMAP 2 PLAN 50 SIZE 0.02 0.04 0.24 SIMU 0.02 $F ISOR 0.02 $F TEMP -170 WGHT 0.014200 49.192898 FVAR 0.03029 PT1 6 0.147584 0.092709 0.676258 11.00000 0.01443 0.01312 = 0.01244 0.00077 0.00174 -0.00119 PT2 6 0.645492 0.125404 0.670969 11.00000 0.01531 0.01220 = 0.01687 0.00120 0.00161 -0.00069 C1 1 0.123218 0.170054 0.643660 11.00000 0.02014 0.02376 = 0.01651 -0.00202 0.00181 -0.00154 AFIX 43 H1 2 0.110429 0.173533 0.696814 11.00000 -1.20000 AFIX 0 C2 1 0.122920 0.198554 0.594751 11.00000 0.02790 0.01538 = 0.02849 0.00071 0.00346 -0.00258 AFIX 43 H2 2 0.113594 0.220728 0.615412 11.00000 -1.20000 AFIX 0 C3 1 0.136087 0.194348 0.517252 11.00000 0.02356 0.02062 = 0.02826 0.00978 0.00312 0.00091 AFIX 43 H3 2 0.136487 0.213472 0.483914 11.00000 -1.20000 AFIX 0 C4 1 0.148945 0.161361 0.488043 11.00000 0.01093 0.02031 = 0.02256 0.00334 0.00553 0.00222 C5 1 0.161769 0.153653 0.408104 11.00000 0.01884 0.02875 = 0.01788 0.01037 0.00169 0.00085 AFIX 43 H5 2 0.155939 0.171762 0.371652 11.00000 -1.20000 AFIX 0 C6 1 0.181797 0.121627 0.382898 11.00000 0.02802 0.02296 = 0.01344 -0.00112 -0.00741 0.00643 AFIX 43 H6 2 0.196230 0.117474 0.330156 11.00000 -1.20000 AFIX 0 C7 1 0.181089 0.093404 0.437417 11.00000 0.01440 0.02495 = 0.01573 0.00323 0.00149 -0.00343 C8 1 0.200256 0.058790 0.416873 11.00000 0.01869 0.02545 = 0.01582 -0.00970 0.00281 -0.00043 AFIX 43 H8 2 0.213291 0.052854 0.364860 11.00000 -1.20000 AFIX 0 C9 1 0.199915 0.034059 0.472005 11.00000 0.02350 0.02159 = 0.02025 -0.00006 0.00433 -0.00334 AFIX 43 H9 2 0.211254 0.010955 0.457613 11.00000 -1.20000 AFIX 0 C10 1 0.182908 0.042201 0.550629 11.00000 0.01051 0.01709 = 0.02228 -0.00304 -0.00026 -0.00462 C11 1 0.163745 0.017433 0.675848 11.00000 0.00461 0.02349 = 0.01831 0.00103 0.00206 -0.00230 C12 1 0.162401 -0.014628 0.715277 11.00000 0.01987 0.01595 = 0.02635 0.00010 0.00626 0.00099 AFIX 43 H12 2 0.171135 -0.034924 0.686434 11.00000 -1.20000 AFIX 0 C13 1 0.149044 -0.016906 0.792525 11.00000 0.01035 0.01625 = 0.03523 0.00878 0.00392 -0.00076 AFIX 43 H13 2 0.145921 -0.038506 0.816668 11.00000 -1.20000 AFIX 0 C14 1 0.139790 0.013239 0.836875 11.00000 0.01121 0.02327 = 0.02038 0.00879 0.00060 0.00060 C15 1 0.133227 0.014500 0.918185 11.00000 0.01416 0.02821 = 0.01923 0.01065 0.00199 -0.00299 AFIX 43 H15 2 0.132705 -0.006145 0.946461 11.00000 -1.20000 AFIX 0 C16 1 0.127691 0.044349 0.956518 11.00000 0.01732 0.03184 = 0.01452 0.00625 0.00042 -0.00274 AFIX 43 H16 2 0.126066 0.044332 1.011159 11.00000 -1.20000 AFIX 0 C17 1 0.124284 0.075729 0.915742 11.00000 0.01495 0.02492 = 0.01461 0.00042 -0.00077 -0.00242 C18 1 0.116155 0.107744 0.951620 11.00000 0.01109 0.04019 = 0.01314 0.00484 0.00300 -0.00057 AFIX 43 H18 2 0.109089 0.109381 1.005733 11.00000 -1.20000 AFIX 0 C19 1 0.118620 0.136376 0.907186 11.00000 0.02510 0.02419 = 0.01555 -0.00774 -0.00170 -0.00504 AFIX 43 H19 2 0.112214 0.158116 0.930373 11.00000 -1.20000 AFIX 0 C20 1 0.130540 0.133722 0.827748 11.00000 0.01826 0.02140 = 0.01963 -0.00112 0.00282 -0.00274 AFIX 43 H20 2 0.135314 0.153975 0.798369 11.00000 -1.20000 AFIX 0 C21 1 0.131849 0.075304 0.835664 11.00000 0.01557 0.01741 = 0.01932 -0.00171 0.00201 -0.00342 C22 1 0.141256 0.043870 0.796373 11.00000 0.00611 0.01833 = 0.01800 0.00327 0.00281 0.00124 C23 1 0.149767 0.134066 0.540940 11.00000 0.01368 0.02042 = 0.01285 0.00244 -0.00136 -0.00105 C24 1 0.166356 0.100380 0.514950 11.00000 0.01155 0.01582 = 0.01600 -0.00038 -0.00032 -0.00156 C25 1 0.626074 0.203337 0.641569 11.00000 0.04009 0.02146 = 0.03419 -0.00225 0.00337 0.00200 AFIX 43 H25 2 0.618669 0.206658 0.695259 11.00000 -1.20000 AFIX 0 C26 1 0.624948 0.231944 0.593239 11.00000 0.04423 0.02059 = 0.04602 0.00616 0.00474 -0.00156 AFIX 43 H26 2 0.618345 0.254081 0.614419 11.00000 -1.20000 AFIX 0 C27 1 0.633382 0.227845 0.515621 11.00000 0.03412 0.01947 = 0.03724 0.01147 0.00073 0.00389 AFIX 43 H27 2 0.635767 0.247144 0.482943 11.00000 -1.20000 AFIX 0 C28 1 0.638490 0.195204 0.484427 11.00000 0.01807 0.02013 = 0.03452 0.01149 -0.00245 -0.00377 C29 1 0.647748 0.188253 0.404816 11.00000 0.02249 0.03152 = 0.02570 0.01360 -0.00313 -0.00397 AFIX 43 H29 2 0.643023 0.206562 0.368931 11.00000 -1.20000 AFIX 0 C30 1 0.663207 0.156006 0.378880 11.00000 0.02415 0.03029 = 0.02115 0.00900 -0.00579 -0.00045 AFIX 43 H30 2 0.670835 0.152032 0.325435 11.00000 -1.20000 AFIX 0 C31 1 0.668081 0.127978 0.431503 11.00000 0.01484 0.02974 = 0.01890 0.01057 -0.00314 -0.00542 C32 1 0.684523 0.093267 0.408867 11.00000 0.02239 0.02587 = 0.02080 -0.00374 -0.00553 -0.00263 AFIX 43 H32 2 0.692842 0.087666 0.356231 11.00000 -1.20000 AFIX 0 C33 1 0.688131 0.068314 0.463581 11.00000 0.01618 0.02485 = 0.01735 0.00001 0.00289 -0.00383 AFIX 43 H33 2 0.701082 0.045348 0.448427 11.00000 -1.20000 AFIX 0 C34 1 0.672973 0.075734 0.543121 11.00000 0.01576 0.01489 = 0.02469 0.00019 -0.00022 0.00080 C35 1 0.659753 0.049815 0.667450 11.00000 0.01414 0.01568 = 0.02182 0.00183 -0.00199 0.00361 C36 1 0.651421 0.017906 0.706058 11.00000 0.01688 0.01485 = 0.02245 -0.00509 0.00465 -0.00174 AFIX 43 H36 2 0.652640 -0.002323 0.676317 11.00000 -1.20000 AFIX 0 C37 1 0.641933 0.015280 0.782637 11.00000 0.01592 0.01979 = 0.02107 0.00268 0.00146 -0.00002 AFIX 43 H37 2 0.640751 -0.006458 0.806283 11.00000 -1.20000 AFIX 0 C38 1 0.633705 0.044999 0.827967 11.00000 0.00579 0.01825 = 0.02062 0.00357 -0.00003 -0.00088 C39 1 0.623109 0.045525 0.909057 11.00000 0.01446 0.02147 = 0.01659 0.00807 0.00274 0.00213 AFIX 43 H39 2 0.619108 0.024595 0.935976 11.00000 -1.20000 AFIX 0 C40 1 0.618503 0.075112 0.949447 11.00000 0.01415 0.03218 = 0.01476 0.00550 0.00576 -0.00071 AFIX 43 H40 2 0.613465 0.074576 1.003833 11.00000 -1.20000 AFIX 0 C41 1 0.621257 0.107132 0.909873 11.00000 0.01396 0.02745 = 0.01626 -0.00210 0.00328 0.00237 C42 1 0.617689 0.138510 0.947109 11.00000 0.02696 0.02792 = 0.01991 -0.00570 0.01035 -0.00261 AFIX 43 H42 2 0.612139 0.139651 1.001409 11.00000 -1.20000 AFIX 0 C43 1 0.622344 0.167859 0.903879 11.00000 0.04415 0.02371 = 0.02510 -0.01086 0.01017 -0.00193 AFIX 43 H43 2 0.622172 0.189413 0.928442 11.00000 -1.20000 AFIX 0 C44 1 0.627286 0.165704 0.824191 11.00000 0.02435 0.01691 = 0.03059 -0.00153 0.00922 -0.00004 AFIX 43 H44 2 0.624981 0.186166 0.795077 11.00000 -1.20000 AFIX 0 C45 1 0.629872 0.107310 0.829972 11.00000 0.01401 0.01585 = 0.01786 -0.00320 0.00203 -0.00273 C46 1 0.639547 0.075992 0.789295 11.00000 0.00906 0.01610 = 0.01624 0.00044 0.00759 -0.00048 C47 1 0.658500 0.134264 0.509514 11.00000 0.01586 0.01572 = 0.02369 0.00715 0.00014 -0.00162 C48 1 0.644106 0.167744 0.536625 11.00000 0.01305 0.02547 = 0.01968 0.00596 -0.00555 -0.00141 C49 1 -0.077104 0.166945 0.179255 11.00000 0.06549 0.03880 = 0.04719 -0.00144 0.00047 0.00794 AFIX 137 H49A 2 -0.220441 0.165718 0.177768 11.00000 -1.50000 H49B 2 -0.017077 0.178847 0.226677 11.00000 -1.50000 H49C 2 -0.022847 0.143925 0.179230 11.00000 -1.50000 AFIX 0 C50 1 -0.032545 0.185880 0.108840 11.00000 0.05705 0.04928 = 0.03987 0.01425 -0.00803 0.01254 C51 1 0.181740 0.193668 0.106202 11.00000 0.09745 0.03859 = 0.04940 -0.00405 0.01756 0.01295 AFIX 137 H51A 2 0.193518 0.205136 0.057021 11.00000 -1.50000 H51B 2 0.257454 0.172466 0.109801 11.00000 -1.50000 H51C 2 0.233487 0.208462 0.150069 11.00000 -1.50000 AFIX 0 F1 3 0.545235 0.943315 0.875389 11.00000 0.04754 0.01810 = 0.01971 -0.00336 0.00958 0.00037 F2 3 0.814582 0.913004 0.857494 11.00000 0.02708 0.04757 = 0.03194 0.00036 0.00312 -0.00033 F3 3 0.555376 0.886511 0.897756 11.00000 0.04782 0.02344 = 0.01769 0.00684 0.00977 0.00080 F4 3 0.620307 0.877513 0.775548 11.00000 0.04581 0.02252 = 0.02630 -0.00356 0.01329 0.00479 F5 3 0.352150 0.907970 0.793242 11.00000 0.02903 0.02907 = 0.03201 0.00131 0.00268 0.00361 F6 3 0.612362 0.934240 0.753142 11.00000 0.05277 0.02574 = 0.01638 0.00292 0.00962 -0.00666 F7 3 0.289969 0.218401 0.781462 11.00000 0.03153 0.05790 = 0.06302 -0.03201 0.00693 0.00342 F8 3 0.266416 0.271963 0.822663 11.00000 0.05315 0.04376 = 0.18651 -0.05003 0.01504 -0.01431 F9 3 -0.027840 0.261599 0.853595 11.00000 0.05347 0.06875 = 0.07236 -0.04261 0.00228 0.01849 F10 3 0.027757 0.250507 0.732704 11.00000 0.07583 0.06828 = 0.04742 0.01554 -0.00082 0.01647 F11 3 0.231883 0.228894 0.901907 11.00000 0.10540 0.13513 = 0.04201 -0.00174 -0.00645 0.05990 F12 3 -0.009699 0.207885 0.810901 11.00000 0.05027 0.03290 = 0.11672 -0.00314 0.03283 -0.00382 N1 4 0.140560 0.138616 0.618741 11.00000 0.01649 0.01347 = 0.01188 0.00492 0.00042 0.00016 N2 4 0.165433 0.075718 0.570153 11.00000 0.00758 0.01864 = 0.01670 0.00108 0.00163 -0.00714 N3 4 0.180476 0.015552 0.599733 11.00000 0.02091 0.01425 = 0.01799 -0.00435 0.00460 -0.00145 N4 4 0.152408 0.045632 0.718479 11.00000 0.01184 0.01355 = 0.01354 -0.00047 0.00036 0.00265 N5 4 0.135495 0.103979 0.791451 11.00000 0.00684 0.01949 = 0.01277 0.00228 0.00092 -0.00233 N6 4 0.637048 0.171858 0.615378 11.00000 0.02164 0.01287 = 0.02526 0.00234 0.00096 0.00050 N7 4 0.659343 0.109307 0.563914 11.00000 0.01060 0.02074 = 0.01863 0.00406 0.00468 -0.00299 N8 4 0.670145 0.048993 0.590946 11.00000 0.01625 0.01426 = 0.01614 -0.00153 0.00268 0.00007 N9 4 0.650691 0.078411 0.711083 11.00000 0.00690 0.01491 = 0.01565 0.00137 0.00026 0.00057 N10 4 0.635152 0.136119 0.786474 11.00000 0.00622 0.01412 = 0.02019 -0.00078 0.00302 -0.00469 O1 7 -0.162839 0.198712 0.062045 11.00000 0.11569 0.04412 = 0.04358 -0.00505 -0.02045 0.02139 P1 5 0.583625 0.910339 0.825161 11.00000 0.03035 0.01745 = 0.01274 0.00086 0.00560 0.00143 P2 5 0.129719 0.240030 0.818463 11.00000 0.03062 0.02022 = 0.03201 -0.00964 -0.00010 0.00239 HKLF 4 REM sfw12s in P2(1)/c REM R1 = 0.0438 for 7587 Fo > 4sig(Fo) and 0.0472 for all 8170 data REM 705 parameters refined using 72 restraints END WGHT 0.0141 49.2134 REM Highest difference peak 1.000, deepest hole -2.066, 1-sigma level 0.167 Q1 1 0.6581 0.1338 0.7226 11.00000 0.05 1.00 Q2 1 -0.0257 0.1700 0.0811 11.00000 0.05 0.99 Q3 1 0.8571 0.0288 0.8194 11.00000 0.05 0.98 Q4 1 0.8199 0.1249 0.6808 11.00000 0.05 0.94 Q5 1 0.2490 0.0714 0.6613 11.00000 0.05 0.93 Q6 1 0.7327 0.1108 0.6203 11.00000 0.05 0.90 Q7 1 -0.0589 0.1899 0.5190 11.00000 0.05 0.90 Q8 1 0.4474 0.1578 0.5183 11.00000 0.05 0.90 Q9 1 0.6200 0.1421 0.7026 11.00000 0.05 0.89 Q10 1 0.1673 0.0845 0.7227 11.00000 0.05 0.89 Q11 1 0.3612 0.0611 0.8413 11.00000 0.05 0.81 Q12 1 0.6406 0.1312 0.5968 11.00000 0.05 0.80 Q13 1 0.5410 0.1379 0.7187 11.00000 0.05 0.79 Q14 1 0.7344 0.0913 0.3640 11.00000 0.05 0.78 Q15 1 0.7673 0.1471 0.6604 11.00000 0.05 0.78 Q16 1 -0.0290 0.2258 0.7595 11.00000 0.05 0.77 Q17 1 0.0831 0.1030 0.7400 11.00000 0.05 0.77 Q18 1 0.0251 0.0832 0.7234 11.00000 0.05 0.75 Q19 1 0.1891 0.1071 0.6078 11.00000 0.05 0.74 Q20 1 -0.0328 0.1253 0.9793 11.00000 0.05 0.71 Q21 1 0.4547 0.1263 0.6630 11.00000 0.05 0.70 Q22 1 0.5369 0.1073 0.6791 11.00000 0.05 0.69 Q23 1 0.7557 0.1024 0.6585 11.00000 0.05 0.69 Q24 1 -0.0452 0.0946 0.6633 11.00000 0.05 0.68 Q25 1 0.1873 0.2558 0.7462 11.00000 0.05 0.68 Q26 1 0.2964 0.2562 0.8790 11.00000 0.05 0.68 Q27 1 0.3138 0.1349 0.6149 11.00000 0.05 0.67 Q28 1 0.2747 0.1151 0.6744 11.00000 0.05 0.67 Q29 1 0.7568 0.1462 0.8128 11.00000 0.05 0.67 Q30 1 0.0818 0.2248 0.8930 11.00000 0.05 0.65 Q31 1 0.5678 0.1341 0.5381 11.00000 0.05 0.65 Q32 1 0.1270 0.0809 0.6213 11.00000 0.05 0.63 Q33 1 0.5451 0.1148 0.7194 11.00000 0.05 0.62 Q34 1 0.3459 0.0988 0.6932 11.00000 0.05 0.62 Q35 1 0.0277 0.0760 0.6764 11.00000 0.05 0.62 Q36 1 -0.0264 0.1428 0.7223 11.00000 0.05 0.62 Q37 1 0.0819 0.1103 0.6854 11.00000 0.05 0.61 Q38 1 0.4682 0.0927 0.9719 11.00000 0.05 0.61 Q39 1 0.1215 0.0915 0.5427 11.00000 0.05 0.61 Q40 1 0.0003 0.2395 0.8921 11.00000 0.05 0.60 Q41 1 0.4246 0.1967 0.7998 11.00000 0.05 0.60 Q42 1 0.6936 0.0940 0.8189 11.00000 0.05 0.59 Q43 1 0.7517 0.1386 0.6253 11.00000 0.05 0.59 Q44 1 0.5529 0.2558 0.6599 11.00000 0.05 0.57 Q45 1 0.1013 0.0917 0.8050 11.00000 0.05 0.57 Q46 1 0.7160 0.1236 0.8137 11.00000 0.05 0.56 Q47 1 0.3748 0.1329 0.7382 11.00000 0.05 0.56 Q48 1 0.2441 0.0903 0.8020 11.00000 0.05 0.56 Q49 1 0.0254 0.1009 0.7199 11.00000 0.05 0.55 Q50 1 0.0232 0.2689 0.7823 11.00000 0.05 0.55 ; _shelx_res_checksum 79595 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_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_refinement_flags_posn _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt1 0.14758(4) 0.09271(2) 0.67626(2) 0.01337(9) Uani d . . . 1 . . Pt Pt2 0.64549(4) 0.12540(2) 0.67097(2) 0.01489(9) Uani d . . . 1 . . C C1 0.1232(11) 0.17005(19) 0.6437(4) 0.0202(15) Uani d . . . 1 . . H H1 0.1104 0.1735 0.6968 0.024 Uiso calc U . R 1 . . C C2 0.1229(12) 0.19855(19) 0.5948(5) 0.0240(16) Uani d . . . 1 . . H H2 0.1136 0.2207 0.6154 0.029 Uiso calc U . R 1 . . C C3 0.1361(11) 0.19435(19) 0.5173(5) 0.0242(16) Uani d . . . 1 . . H H3 0.1365 0.2135 0.4839 0.029 Uiso calc U . R 1 . . C C4 0.1489(10) 0.16136(18) 0.4880(4) 0.0176(14) Uani d . . . 1 . . C C5 0.1618(11) 0.1537(2) 0.4081(4) 0.0219(16) Uani d . . . 1 . . H H5 0.1559 0.1718 0.3717 0.026 Uiso calc U . R 1 . . C C6 0.1818(12) 0.12163(19) 0.3829(4) 0.0226(16) Uani d . . . 1 . . H H6 0.1962 0.1175 0.3302 0.027 Uiso calc U . R 1 . . C C7 0.1811(10) 0.09340(19) 0.4374(4) 0.0185(15) Uani d . . . 1 . . C C8 0.2003(11) 0.05879(19) 0.4169(4) 0.0200(15) Uani d . . . 1 . . H H8 0.2133 0.0529 0.3649 0.024 Uiso calc U . R 1 . . C C9 0.1999(11) 0.03406(19) 0.4720(4) 0.0217(15) Uani d . . . 1 . . H H9 0.2113 0.011 0.4576 0.026 Uiso calc U . R 1 . . C C10 0.1829(10) 0.04220(17) 0.5506(4) 0.0169(14) Uani d . . . 1 . . C C11 0.1637(9) 0.01743(18) 0.6758(4) 0.0154(14) Uani d . . . 1 . . C C12 0.1624(11) -0.01463(18) 0.7153(4) 0.0204(15) Uani d . . . 1 . . H H12 0.1711 -0.0349 0.6864 0.025 Uiso calc U . R 1 . . C C13 0.1490(10) -0.01691(18) 0.7925(5) 0.0206(15) Uani d . . . 1 . . H H13 0.1459 -0.0385 0.8167 0.025 Uiso calc U . R 1 . . C C14 0.1398(10) 0.01324(18) 0.8369(4) 0.0185(15) Uani d . . . 1 . . C C15 0.1332(10) 0.01450(19) 0.9182(4) 0.0206(15) Uani d . . . 1 . . H H15 0.1327 -0.0061 0.9465 0.025 Uiso calc U . R 1 . . C C16 0.1277(11) 0.0443(2) 0.9565(4) 0.0214(15) Uani d . . . 1 . . H H16 0.1261 0.0443 1.0112 0.026 Uiso calc U . R 1 . . C C17 0.1243(10) 0.07573(19) 0.9157(4) 0.0185(15) Uani d . . . 1 . . C C18 0.1162(10) 0.1077(2) 0.9516(4) 0.0214(16) Uani d . . . 1 . . H H18 0.1091 0.1094 1.0057 0.026 Uiso calc U . R 1 . . C C19 0.1186(11) 0.13638(19) 0.9072(4) 0.0221(16) Uani d . . . 1 . . H H19 0.1122 0.1581 0.9304 0.027 Uiso calc U . R 1 . . C C20 0.1305(11) 0.13372(19) 0.8277(4) 0.0198(15) Uani d . . . 1 . . H H20 0.1353 0.154 0.7984 0.024 Uiso calc U . R 1 . . C C21 0.1318(10) 0.07530(18) 0.8357(4) 0.0175(14) Uani d . . . 1 . . C C22 0.1413(9) 0.04387(17) 0.7964(4) 0.0140(13) Uani d . . . 1 . . C C23 0.1498(10) 0.13407(18) 0.5409(4) 0.0160(14) Uani d . . . 1 . . C C24 0.1664(10) 0.10038(17) 0.5150(4) 0.0147(13) Uani d . . . 1 . . C C25 0.6261(13) 0.2033(2) 0.6416(5) 0.0322(19) Uani d . . . 1 . . H H25 0.6187 0.2067 0.6953 0.039 Uiso calc U . R 1 . . C C26 0.6249(14) 0.2319(2) 0.5932(6) 0.037(2) Uani d . . . 1 . . H H26 0.6183 0.2541 0.6144 0.045 Uiso calc U . R 1 . . C C27 0.6334(13) 0.2278(2) 0.5156(5) 0.0308(18) Uani d . . . 1 . . H H27 0.6358 0.2471 0.4829 0.037 Uiso calc U . R 1 . . C C28 0.6385(11) 0.19520(19) 0.4844(5) 0.0249(17) Uani d . . . 1 . . C C29 0.6477(12) 0.1883(2) 0.4048(5) 0.0273(17) Uani d . . . 1 . . H H29 0.643 0.2066 0.3689 0.033 Uiso calc U . R 1 . . C C30 0.6632(12) 0.1560(2) 0.3789(5) 0.0262(17) Uani d . . . 1 . . H H30 0.6708 0.152 0.3254 0.031 Uiso calc U . R 1 . . C C31 0.6681(11) 0.1280(2) 0.4315(4) 0.0218(16) Uani d . . . 1 . . C C32 0.6845(11) 0.09327(19) 0.4089(4) 0.0240(16) Uani d . . . 1 . . H H32 0.6928 0.0877 0.3562 0.029 Uiso calc U . R 1 . . C C33 0.6881(10) 0.06831(19) 0.4636(4) 0.0194(15) Uani d . . . 1 . . H H33 0.7011 0.0453 0.4484 0.023 Uiso calc U . R 1 . . C C34 0.6730(11) 0.07573(18) 0.5431(4) 0.0188(15) Uani d . . . 1 . . C C35 0.6598(10) 0.04981(18) 0.6674(4) 0.0177(14) Uani d . . . 1 . . C C36 0.6514(10) 0.01791(18) 0.7061(4) 0.0179(14) Uani d . . . 1 . . H H36 0.6526 -0.0023 0.6763 0.021 Uiso calc U . R 1 . . C C37 0.6419(10) 0.01528(18) 0.7826(4) 0.0191(15) Uani d . . . 1 . . H H37 0.6408 -0.0065 0.8063 0.023 Uiso calc U . R 1 . . C C38 0.6337(9) 0.04500(17) 0.8280(4) 0.0151(14) Uani d . . . 1 . . C C39 0.6231(10) 0.04552(18) 0.9091(4) 0.0175(14) Uani d . . . 1 . . H H39 0.6191 0.0246 0.936 0.021 Uiso calc U . R 1 . . C C40 0.6185(10) 0.07511(19) 0.9494(4) 0.0200(15) Uani d . . . 1 . . H H40 0.6135 0.0746 1.0038 0.024 Uiso calc U . R 1 . . C C41 0.6213(10) 0.10713(19) 0.9099(4) 0.0191(15) Uani d . . . 1 . . C C42 0.6177(12) 0.1385(2) 0.9471(4) 0.0242(16) Uani d . . . 1 . . H H42 0.6121 0.1397 1.0014 0.029 Uiso calc U . R 1 . . C C43 0.6223(13) 0.1679(2) 0.9039(5) 0.0305(19) Uani d . . . 1 . . H H43 0.6222 0.1894 0.9284 0.037 Uiso calc U . R 1 . . C C44 0.6273(11) 0.16570(19) 0.8242(5) 0.0234(16) Uani d . . . 1 . . H H44 0.625 0.1862 0.7951 0.028 Uiso calc U . R 1 . . C C45 0.6299(10) 0.10731(17) 0.8300(4) 0.0160(14) Uani d . . . 1 . . C C46 0.6395(10) 0.07599(17) 0.7893(4) 0.0132(13) Uani d . . . 1 . . C C47 0.6585(11) 0.13426(18) 0.5095(4) 0.0187(15) Uani d . . . 1 . . C C48 0.6441(10) 0.16774(19) 0.5366(4) 0.0203(15) Uani d . . . 1 . . C C49 -0.0771(18) 0.1669(3) 0.1793(6) 0.051(3) Uani d . . . 1 . . H H49A -0.2204 0.1657 0.1778 0.077 Uiso calc U . R 1 . . H H49B -0.0171 0.1788 0.2267 0.077 Uiso calc U . R 1 . . H H49C -0.0228 0.1439 0.1792 0.077 Uiso calc U . R 1 . . C C50 -0.0325(17) 0.1859(3) 0.1088(6) 0.050(3) Uani d . . . 1 . . C C51 0.182(2) 0.1937(3) 0.1062(7) 0.061(3) Uani d . . . 1 . . H H51A 0.1935 0.2051 0.057 0.092 Uiso calc U . R 1 . . H H51B 0.2575 0.1725 0.1098 0.092 Uiso calc U . R 1 . . H H51C 0.2335 0.2085 0.1501 0.092 Uiso calc U . R 1 . . F F1 0.5452(7) 0.94332(10) 0.8754(2) 0.0280(10) Uani d U . . 1 . . F F2 0.8146(7) 0.91300(13) 0.8575(3) 0.0357(11) Uani d U . . 1 . . F F3 0.5554(7) 0.88651(11) 0.8978(2) 0.0292(10) Uani d U . . 1 . . F F4 0.6203(7) 0.87751(11) 0.7755(3) 0.0307(10) Uani d U . . 1 . . F F5 0.3521(7) 0.90797(11) 0.7932(3) 0.0303(10) Uani d U . . 1 . . F F6 0.6124(8) 0.93424(11) 0.7531(2) 0.0312(11) Uani d U . . 1 . . F F7 0.2900(8) 0.21840(15) 0.7815(4) 0.0509(15) Uani d U . . 1 . . F F8 0.2664(11) 0.27196(17) 0.8227(6) 0.095(3) Uani d U . . 1 . . F F9 -0.0278(10) 0.26160(17) 0.8536(4) 0.0657(19) Uani d U . . 1 . . F F10 0.0278(11) 0.25051(18) 0.7327(4) 0.0650(18) Uani d U . . 1 . . F F11 0.2319(14) 0.2289(3) 0.9019(4) 0.096(3) Uani d U . . 1 . . F F12 -0.0097(9) 0.20789(14) 0.8109(5) 0.0645(19) Uani d U . . 1 . . N N1 0.1406(8) 0.13862(14) 0.6187(3) 0.0141(11) Uani d . . . 1 . . N N2 0.1654(8) 0.07572(14) 0.5702(3) 0.0143(12) Uani d . . . 1 . . N N3 0.1805(9) 0.01555(14) 0.5997(3) 0.0176(12) Uani d . . . 1 . . N N4 0.1524(8) 0.04563(14) 0.7185(3) 0.0132(11) Uani d . . . 1 . . N N5 0.1355(8) 0.10398(14) 0.7915(3) 0.0131(11) Uani d . . . 1 . . N N6 0.6370(9) 0.17186(15) 0.6154(4) 0.0202(13) Uani d . . . 1 . . N N7 0.6593(8) 0.10931(15) 0.5639(3) 0.0164(12) Uani d . . . 1 . . N N8 0.6701(8) 0.04899(14) 0.5909(3) 0.0155(12) Uani d . . . 1 . . N N9 0.6507(8) 0.07841(14) 0.7111(3) 0.0126(11) Uani d . . . 1 . . N N10 0.6352(8) 0.13612(14) 0.7865(3) 0.0134(11) Uani d . . . 1 . . O O1 -0.1628(15) 0.1987(2) 0.0620(4) 0.071(3) Uani d . . . 1 . . P P1 0.5836(3) 0.91034(5) 0.82516(10) 0.0199(4) Uani d . . . 1 . . P P2 0.1297(3) 0.24003(5) 0.81846(12) 0.0282(4) Uani d . . . 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pt1 0.01443(16) 0.01312(15) 0.01244(15) -0.00119(11) 0.00174(10) 0.00077(10) Pt2 0.01531(16) 0.01220(15) 0.01687(15) -0.00069(11) 0.00161(11) 0.00120(11) C1 0.020(4) 0.024(4) 0.017(3) -0.002(3) 0.002(3) -0.002(3) C2 0.028(4) 0.015(3) 0.028(4) -0.003(3) 0.003(3) 0.001(3) C3 0.024(4) 0.021(4) 0.028(4) 0.001(3) 0.003(3) 0.010(3) C4 0.011(3) 0.020(4) 0.023(4) 0.002(3) 0.006(3) 0.003(3) C5 0.019(4) 0.029(4) 0.018(3) 0.001(3) 0.002(3) 0.010(3) C6 0.028(4) 0.023(4) 0.013(3) 0.006(3) -0.007(3) -0.001(3) C7 0.014(4) 0.025(4) 0.016(3) -0.003(3) 0.001(3) 0.003(3) C8 0.019(4) 0.025(4) 0.016(3) 0.000(3) 0.003(3) -0.010(3) C9 0.024(4) 0.022(4) 0.020(4) -0.003(3) 0.004(3) 0.000(3) C10 0.011(3) 0.017(3) 0.022(4) -0.005(3) 0.000(3) -0.003(3) C11 0.005(3) 0.023(4) 0.018(3) -0.002(3) 0.002(3) 0.001(3) C12 0.020(4) 0.016(3) 0.026(4) 0.001(3) 0.006(3) 0.000(3) C13 0.010(3) 0.016(3) 0.035(4) -0.001(3) 0.004(3) 0.009(3) C14 0.011(3) 0.023(4) 0.020(4) 0.001(3) 0.001(3) 0.009(3) C15 0.014(4) 0.028(4) 0.019(4) -0.003(3) 0.002(3) 0.011(3) C16 0.017(4) 0.032(4) 0.015(3) -0.003(3) 0.000(3) 0.006(3) C17 0.015(4) 0.025(4) 0.015(3) -0.002(3) -0.001(3) 0.000(3) C18 0.011(4) 0.040(4) 0.013(3) -0.001(3) 0.003(3) 0.005(3) C19 0.025(4) 0.024(4) 0.016(3) -0.005(3) -0.002(3) -0.008(3) C20 0.018(4) 0.021(4) 0.020(4) -0.003(3) 0.003(3) -0.001(3) C21 0.016(4) 0.017(3) 0.019(3) -0.003(3) 0.002(3) -0.002(3) C22 0.006(3) 0.018(3) 0.018(3) 0.001(3) 0.003(2) 0.003(3) C23 0.014(3) 0.020(3) 0.013(3) -0.001(3) -0.001(3) 0.002(3) C24 0.012(3) 0.016(3) 0.016(3) -0.002(3) 0.000(3) 0.000(3) C25 0.040(5) 0.021(4) 0.034(5) 0.002(4) 0.003(4) -0.002(3) C26 0.044(6) 0.021(4) 0.046(5) -0.002(4) 0.005(4) 0.006(4) C27 0.034(5) 0.019(4) 0.037(5) 0.004(3) 0.001(4) 0.011(3) C28 0.018(4) 0.020(4) 0.035(4) -0.004(3) -0.002(3) 0.011(3) C29 0.022(4) 0.032(4) 0.026(4) -0.004(3) -0.003(3) 0.014(3) C30 0.024(4) 0.030(4) 0.021(4) 0.000(3) -0.006(3) 0.009(3) C31 0.015(4) 0.030(4) 0.019(4) -0.005(3) -0.003(3) 0.011(3) C32 0.022(4) 0.026(4) 0.021(4) -0.003(3) -0.006(3) -0.004(3) C33 0.016(4) 0.025(4) 0.017(3) -0.004(3) 0.003(3) 0.000(3) C34 0.016(4) 0.015(3) 0.025(4) 0.001(3) 0.000(3) 0.000(3) C35 0.014(4) 0.016(3) 0.022(4) 0.004(3) -0.002(3) 0.002(3) C36 0.017(4) 0.015(3) 0.022(4) -0.002(3) 0.005(3) -0.005(3) C37 0.016(4) 0.020(4) 0.021(4) 0.000(3) 0.001(3) 0.003(3) C38 0.006(3) 0.018(3) 0.021(3) -0.001(3) 0.000(3) 0.004(3) C39 0.014(4) 0.021(4) 0.017(3) 0.002(3) 0.003(3) 0.008(3) C40 0.014(4) 0.032(4) 0.015(3) -0.001(3) 0.006(3) 0.006(3) C41 0.014(4) 0.027(4) 0.016(3) 0.002(3) 0.003(3) -0.002(3) C42 0.027(4) 0.028(4) 0.020(4) -0.003(3) 0.010(3) -0.006(3) C43 0.044(5) 0.024(4) 0.025(4) -0.002(4) 0.010(4) -0.011(3) C44 0.024(4) 0.017(4) 0.031(4) 0.000(3) 0.009(3) -0.002(3) C45 0.014(4) 0.016(3) 0.018(3) -0.003(3) 0.002(3) -0.003(3) C46 0.009(3) 0.016(3) 0.016(3) 0.000(3) 0.008(3) 0.000(3) C47 0.016(4) 0.016(3) 0.024(4) -0.002(3) 0.000(3) 0.007(3) C48 0.013(4) 0.025(4) 0.020(4) -0.001(3) -0.006(3) 0.006(3) C49 0.065(7) 0.039(5) 0.047(6) 0.008(5) 0.000(5) -0.001(5) C50 0.057(7) 0.049(6) 0.040(5) 0.013(5) -0.008(5) 0.014(5) C51 0.097(10) 0.039(6) 0.049(6) 0.013(6) 0.018(6) -0.004(5) F1 0.048(3) 0.018(2) 0.020(2) 0.0004(19) 0.0096(19) -0.0034(17) F2 0.027(3) 0.048(3) 0.032(3) 0.000(2) 0.003(2) 0.000(2) F3 0.048(3) 0.023(2) 0.018(2) 0.001(2) 0.010(2) 0.0068(18) F4 0.046(3) 0.023(2) 0.026(2) 0.005(2) 0.013(2) -0.0036(18) F5 0.029(3) 0.029(2) 0.032(2) 0.0036(19) 0.003(2) 0.0013(19) F6 0.053(3) 0.026(2) 0.016(2) -0.007(2) 0.010(2) 0.0029(18) F7 0.032(3) 0.058(4) 0.063(4) 0.003(3) 0.007(3) -0.032(3) F8 0.053(4) 0.044(4) 0.187(9) -0.014(3) 0.015(5) -0.050(5) F9 0.053(4) 0.069(4) 0.072(4) 0.018(3) 0.002(3) -0.043(4) F10 0.076(5) 0.068(4) 0.047(4) 0.016(4) -0.001(3) 0.016(3) F11 0.105(6) 0.135(7) 0.042(4) 0.060(6) -0.006(4) -0.002(4) F12 0.050(4) 0.033(3) 0.117(6) -0.004(3) 0.033(4) -0.003(3) N1 0.016(3) 0.013(3) 0.012(3) 0.000(2) 0.000(2) 0.005(2) N2 0.008(3) 0.019(3) 0.017(3) -0.007(2) 0.002(2) 0.001(2) N3 0.021(3) 0.014(3) 0.018(3) -0.001(2) 0.005(2) -0.004(2) N4 0.012(3) 0.014(3) 0.014(3) 0.003(2) 0.000(2) 0.000(2) N5 0.007(3) 0.019(3) 0.013(3) -0.002(2) 0.001(2) 0.002(2) N6 0.022(3) 0.013(3) 0.025(3) 0.001(2) 0.001(3) 0.002(2) N7 0.011(3) 0.021(3) 0.019(3) -0.003(2) 0.005(2) 0.004(2) N8 0.016(3) 0.014(3) 0.016(3) 0.000(2) 0.003(2) -0.002(2) N9 0.007(3) 0.015(3) 0.016(3) 0.001(2) 0.000(2) 0.001(2) N10 0.006(3) 0.014(3) 0.020(3) -0.005(2) 0.003(2) -0.001(2) O1 0.116(8) 0.044(4) 0.044(4) 0.021(5) -0.020(5) -0.005(3) P1 0.0304(11) 0.0174(9) 0.0127(8) 0.0014(7) 0.0056(7) 0.0009(7) P2 0.0306(11) 0.0202(9) 0.0320(11) 0.0024(8) -0.0001(9) -0.0096(8) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pt Pt -4.5932 6.9264 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N2 Pt1 N4 . . 91.6(2) ? N2 Pt1 N5 . . 172.6(2) ? N4 Pt1 N5 . . 81.1(2) ? N2 Pt1 N1 . . 81.2(2) ? N4 Pt1 N1 . . 172.7(2) ? N5 Pt1 N1 . . 106.2(2) ? N9 Pt2 N7 . . 91.7(2) ? N9 Pt2 N10 . . 81.4(2) ? N7 Pt2 N10 . . 173.1(2) ? N9 Pt2 N6 . . 172.9(2) ? N7 Pt2 N6 . . 81.2(2) ? N10 Pt2 N6 . . 105.7(2) ? N1 C1 C2 . . 122.8(7) ? C3 C2 C1 . . 120.1(7) ? C2 C3 C4 . . 118.9(7) ? C3 C4 C23 . . 117.7(7) ? C3 C4 C5 . . 124.2(7) ? C23 C4 C5 . . 118.2(7) ? C6 C5 C4 . . 122.4(7) ? C5 C6 C7 . . 119.4(7) ? C24 C7 C8 . . 117.1(6) ? C24 C7 C6 . . 118.9(7) ? C8 C7 C6 . . 123.9(6) ? C9 C8 C7 . . 119.9(6) ? C8 C9 C10 . . 121.3(7) ? N3 C10 N2 . . 125.5(6) ? N3 C10 C9 . . 116.1(6) ? N2 C10 C9 . . 118.5(6) ? N4 C11 N3 . . 127.4(6) ? N4 C11 C12 . . 117.3(6) ? N3 C11 C12 . . 115.3(6) ? C13 C12 C11 . . 122.2(7) ? C12 C13 C14 . . 119.6(6) ? C22 C14 C15 . . 118.3(7) ? C22 C14 C13 . . 116.4(6) ? C15 C14 C13 . . 125.3(7) ? C16 C15 C14 . . 121.8(7) ? C15 C16 C17 . . 120.6(7) ? C21 C17 C18 . . 117.3(7) ? C21 C17 C16 . . 118.9(7) ? C18 C17 C16 . . 123.7(6) ? C19 C18 C17 . . 118.9(6) ? C18 C19 C20 . . 120.1(7) ? N5 C20 C19 . . 122.8(7) ? N5 C21 C17 . . 123.7(6) ? N5 C21 C22 . . 116.4(6) ? C17 C21 C22 . . 119.9(6) ? N4 C22 C14 . . 123.2(6) ? N4 C22 C21 . . 116.4(6) ? C14 C22 C21 . . 120.5(6) ? N1 C23 C24 . . 117.1(6) ? N1 C23 C4 . . 122.9(6) ? C24 C23 C4 . . 120.0(6) ? N2 C24 C7 . . 123.1(6) ? N2 C24 C23 . . 115.8(6) ? C7 C24 C23 . . 121.1(6) ? N6 C25 C26 . . 122.7(8) ? C27 C26 C25 . . 119.8(8) ? C26 C27 C28 . . 119.9(7) ? C27 C28 C48 . . 117.2(7) ? C27 C28 C29 . . 124.2(7) ? C48 C28 C29 . . 118.5(7) ? C30 C29 C28 . . 121.4(7) ? C29 C30 C31 . . 120.4(7) ? C47 C31 C30 . . 119.0(7) ? C47 C31 C32 . . 117.1(7) ? C30 C31 C32 . . 123.8(7) ? C33 C32 C31 . . 119.4(7) ? C32 C33 C34 . . 121.9(7) ? N8 C34 N7 . . 125.6(6) ? N8 C34 C33 . . 116.5(6) ? N7 C34 C33 . . 117.8(6) ? N8 C35 N9 . . 125.7(6) ? N8 C35 C36 . . 117.1(6) ? N9 C35 C36 . . 117.2(6) ? C37 C36 C35 . . 122.9(7) ? C36 C37 C38 . . 119.8(7) ? C46 C38 C37 . . 116.7(6) ? C46 C38 C39 . . 118.2(6) ? C37 C38 C39 . . 125.1(6) ? C40 C39 C38 . . 122.1(6) ? C39 C40 C41 . . 120.1(6) ? C42 C41 C45 . . 117.5(7) ? C42 C41 C40 . . 123.6(7) ? C45 C41 C40 . . 119.0(7) ? C43 C42 C41 . . 119.1(7) ? C42 C43 C44 . . 119.7(7) ? N10 C44 C43 . . 123.2(7) ? N10 C45 C41 . . 124.1(6) ? N10 C45 C46 . . 115.9(6) ? C41 C45 C46 . . 119.9(6) ? N9 C46 C38 . . 123.0(6) ? N9 C46 C45 . . 116.3(6) ? C38 C46 C45 . . 120.7(6) ? N7 C47 C31 . . 123.5(7) ? N7 C47 C48 . . 115.9(7) ? C31 C47 C48 . . 120.6(7) ? N6 C48 C28 . . 122.9(7) ? N6 C48 C47 . . 117.0(6) ? C28 C48 C47 . . 120.0(7) ? O1 C50 C49 . . 121.8(12) ? O1 C50 C51 . . 120.7(11) ? C49 C50 C51 . . 116.6(9) ? C1 N1 C23 . . 117.6(6) ? C1 N1 Pt1 . . 131.2(5) ? C23 N1 Pt1 . . 111.1(4) ? C24 N2 C10 . . 120.1(6) ? C24 N2 Pt1 . . 114.8(4) ? C10 N2 Pt1 . . 125.1(5) ? C11 N3 C10 . . 125.9(6) ? C11 N4 C22 . . 121.3(6) ? C11 N4 Pt1 . . 124.5(5) ? C22 N4 Pt1 . . 114.2(4) ? C20 N5 C21 . . 117.2(6) ? C20 N5 Pt1 . . 130.9(5) ? C21 N5 Pt1 . . 111.9(4) ? C25 N6 C48 . . 117.4(7) ? C25 N6 Pt2 . . 131.8(6) ? C48 N6 Pt2 . . 110.8(5) ? C47 N7 C34 . . 120.3(6) ? C47 N7 Pt2 . . 115.1(5) ? C34 N7 Pt2 . . 124.6(5) ? C35 N8 C34 . . 126.9(6) ? C35 N9 C46 . . 120.4(6) ? C35 N9 Pt2 . . 125.3(5) ? C46 N9 Pt2 . . 114.3(4) ? C44 N10 C45 . . 116.4(6) ? C44 N10 Pt2 . . 131.5(5) ? C45 N10 Pt2 . . 112.0(4) ? F4 P1 F2 . . 90.7(3) ? F4 P1 F5 . . 89.8(3) ? F2 P1 F5 . . 179.5(3) ? F4 P1 F6 . . 90.4(2) ? F2 P1 F6 . . 90.0(3) ? F5 P1 F6 . . 90.0(3) ? F4 P1 F3 . . 89.9(2) ? F2 P1 F3 . . 89.8(3) ? F5 P1 F3 . . 90.2(3) ? F6 P1 F3 . . 179.7(3) ? F4 P1 F1 . . 179.6(3) ? F2 P1 F1 . . 89.6(3) ? F5 P1 F1 . . 89.8(3) ? F6 P1 F1 . . 89.9(2) ? F3 P1 F1 . . 89.8(2) ? F8 P2 F11 . . 90.2(6) ? F8 P2 F9 . . 89.4(4) ? F11 P2 F9 . . 91.6(4) ? F8 P2 F12 . . 177.9(5) ? F11 P2 F12 . . 91.7(5) ? F9 P2 F12 . . 91.3(4) ? F8 P2 F10 . . 90.4(5) ? F11 P2 F10 . . 178.6(4) ? F9 P2 F10 . . 89.7(4) ? F12 P2 F10 . . 87.6(4) ? F8 P2 F7 . . 90.2(4) ? F11 P2 F7 . . 89.2(4) ? F9 P2 F7 . . 179.1(4) ? F12 P2 F7 . . 89.1(3) ? F10 P2 F7 . . 89.5(4) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pt1 N2 . 1.981(6) ? Pt1 N4 . 1.992(5) ? Pt1 N5 . 2.062(5) ? Pt1 N1 . 2.062(5) ? Pt2 N9 . 1.976(5) ? Pt2 N7 . 1.979(6) ? Pt2 N10 . 2.060(6) ? Pt2 N6 . 2.065(6) ? C1 N1 . 1.323(9) ? C1 C2 . 1.407(10) ? C2 C3 . 1.372(11) ? C3 C4 . 1.402(11) ? C4 C23 . 1.413(10) ? C4 C5 . 1.436(10) ? C5 C6 . 1.349(11) ? C6 C7 . 1.460(10) ? C7 C24 . 1.392(10) ? C7 C8 . 1.420(10) ? C8 C9 . 1.366(11) ? C9 C10 . 1.424(10) ? C10 N3 . 1.354(9) ? C10 N2 . 1.373(9) ? C11 N4 . 1.343(9) ? C11 N3 . 1.346(9) ? C11 C12 . 1.437(10) ? C12 C13 . 1.361(11) ? C13 C14 . 1.422(11) ? C14 C22 . 1.397(10) ? C14 C15 . 1.420(10) ? C15 C16 . 1.354(11) ? C16 C17 . 1.423(10) ? C17 C21 . 1.399(10) ? C17 C18 . 1.411(11) ? C18 C19 . 1.368(11) ? C19 C20 . 1.397(10) ? C20 N5 . 1.333(9) ? C21 N5 . 1.368(9) ? C21 C22 . 1.420(10) ? C22 N4 . 1.367(9) ? C23 N1 . 1.373(9) ? C23 C24 . 1.412(10) ? C24 N2 . 1.365(9) ? C25 N6 . 1.327(10) ? C25 C26 . 1.404(12) ? C26 C27 . 1.367(13) ? C27 C28 . 1.397(12) ? C28 C48 . 1.407(10) ? C28 C29 . 1.419(12) ? C29 C30 . 1.357(12) ? C30 C31 . 1.430(10) ? C31 C47 . 1.388(11) ? C31 C32 . 1.432(11) ? C32 C33 . 1.364(11) ? C33 C34 . 1.430(10) ? C34 N8 . 1.343(9) ? C34 N7 . 1.378(9) ? C35 N8 . 1.341(9) ? C35 N9 . 1.364(9) ? C35 C36 . 1.430(10) ? C36 C37 . 1.345(10) ? C37 C38 . 1.416(10) ? C38 C46 . 1.397(9) ? C38 C39 . 1.420(10) ? C39 C40 . 1.363(11) ? C40 C41 . 1.438(11) ? C41 C42 . 1.397(11) ? C41 C45 . 1.397(10) ? C42 C43 . 1.381(12) ? C43 C44 . 1.391(11) ? C44 N10 . 1.342(9) ? C45 N10 . 1.366(9) ? C45 C46 . 1.428(9) ? C46 N9 . 1.375(9) ? C47 N7 . 1.362(9) ? C47 C48 . 1.409(11) ? C48 N6 . 1.385(10) ? C49 C50 . 1.503(15) ? C50 O1 . 1.219(12) ? C50 C51 . 1.508(18) ? F1 P1 . 1.609(4) ? F2 P1 . 1.598(5) ? F3 P1 . 1.607(4) ? F4 P1 . 1.595(4) ? F5 P1 . 1.599(5) ? F6 P1 . 1.601(4) ? F7 P2 . 1.602(5) ? F8 P2 . 1.563(7) ? F9 P2 . 1.570(6) ? F10 P2 . 1.596(6) ? F11 P2 . 1.569(7) ? F12 P2 . 1.579(6) ?