#------------------------------------------------------------------------------ #$Date: 2020-06-05 13:22:10 +0300 (Fri, 05 Jun 2020) $ #$Revision: 252745 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557987.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_1557987 loop_ _publ_author_name 'Deolka, Shubham' 'Rivada-Wheelaghan, 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_issue 21 _journal_name_full 'Chemical Science' _journal_page_first 5494 _journal_paper_doi 10.1039/D0SC00646G _journal_volume 11 _journal_year 2020 _chemical_formula_moiety 'C27 H42 N4 O P Pt 1+, I 1-, C6 H6' _chemical_formula_sum 'C33 H48 I N4 O P Pt' _chemical_formula_weight 869.71 _space_group_crystal_system orthorhombic _space_group_IT_number 56 _space_group_name_Hall '-P 2ab 2ac' _space_group_name_H-M_alt 'P c c n' _atom_sites_solution_hydrogens geom _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 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 24.4749(4) _cell_length_b 22.6183(4) _cell_length_c 12.7406(2) _cell_measurement_reflns_used 39459 _cell_measurement_temperature 95(2) _cell_measurement_theta_max 32.2130 _cell_measurement_theta_min 2.4510 _cell_volume 7052.9(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 95(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.998 _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 0.0545 _diffrn_reflns_av_unetI/netI 0.0295 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 105399 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.500 _diffrn_reflns_theta_min 2.452 _diffrn_source 'microfocus sealed X-ray tube' _exptl_absorpt_coefficient_mu 4.930 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.567 _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 'pale yellow' _exptl_crystal_density_diffrn 1.638 _exptl_crystal_description plate _exptl_crystal_F_000 3424 _exptl_crystal_recrystallization_method 'vapor diffusion of pentane into a benzene solution at r.t.' _exptl_crystal_size_max 0.114 _exptl_crystal_size_mid 0.113 _exptl_crystal_size_min 0.020 _refine_diff_density_max 3.154 _refine_diff_density_min -1.079 _refine_diff_density_rms 0.151 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 380 _refine_ls_number_reflns 10733 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.090 _refine_ls_R_factor_all 0.0533 _refine_ls_R_factor_gt 0.0370 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0286P)^2^+31.8478P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0770 _refine_ls_wR_factor_ref 0.0832 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8565 _reflns_number_total 10733 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0sc00646g3.cif _cod_data_source_block jk578 _cod_depositor_comments 'Adding full bibliography for 1557987--1557994.cif.' _cod_original_cell_volume 7053.0(2) _cod_database_code 1557987 _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 0.603 _shelx_estimated_absorpt_t_max 0.908 _shelx_res_file ; TITL jk578 in Pccn shelx.res created by SHELXL-2018/3 at 14:22:49 on 06-Oct-2019 CELL 0.71073 24.474897 22.618276 12.740622 90.0000 90.0000 90.0000 ZERR 8.00 0.000419 0.000398 0.000228 0.0000 0.0000 0.0000 LATT 1 SYMM 1/2 - X, 1/2 - Y, Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, - Y, 1/2 - Z SFAC C H N O P I PT UNIT 264 384 32 8 8 8 8 MERG 2 OMIT -2.00 61.00 OMIT 2 2 8 OMIT 2 2 10 OMIT 2 1 12 OMIT 1 6 7 OMIT 1 13 9 FMAP 2 PLAN 10 SIZE 0.020 0.113 0.114 ACTA BOND $H CONF LIST 4 L.S. 20 TEMP -178.15 WGHT 0.028600 31.847799 FVAR 0.12158 PT1 7 0.384347 0.695005 0.361932 11.00000 0.01823 0.01398 = 0.01533 -0.00114 -0.00025 0.00058 I1 6 0.334148 0.533527 0.919768 11.00000 0.03149 0.03376 = 0.02078 -0.00951 0.00619 -0.00873 P1 5 0.539317 0.655639 0.620802 11.00000 0.01801 0.01817 = 0.01870 -0.00170 0.00006 0.00215 O1 4 0.578271 0.628755 0.521002 11.00000 0.01969 0.02363 = 0.01945 -0.00351 -0.00029 0.00187 N11 3 0.441233 0.639945 0.271703 11.00000 0.02361 0.01584 = 0.01515 -0.00274 0.00207 -0.00115 N12 3 0.509435 0.635808 0.397079 11.00000 0.01986 0.01627 = 0.01854 -0.00210 0.00208 -0.00102 N2 3 0.331113 0.637489 0.263773 11.00000 0.02078 0.02105 = 0.01869 -0.00537 -0.00210 0.00189 N3 3 0.369893 0.623064 0.467011 11.00000 0.01478 0.01335 = 0.03883 0.00930 0.00697 0.00190 C1 1 0.325694 0.742302 0.438848 11.00000 0.02384 0.02190 = 0.02278 -0.00437 -0.00030 0.00544 AFIX 137 H1A 2 0.328200 0.783998 0.418494 11.00000 -1.50000 H1B 2 0.331191 0.738666 0.514765 11.00000 -1.50000 H1C 2 0.289527 0.726954 0.420216 11.00000 -1.50000 AFIX 0 C2 1 0.437921 0.745136 0.448286 11.00000 0.02101 0.01523 = 0.02180 -0.00214 -0.00093 -0.00007 AFIX 137 H2A 2 0.420936 0.783164 0.465446 11.00000 -1.50000 H2B 2 0.471236 0.751962 0.407372 11.00000 -1.50000 H2C 2 0.447163 0.724212 0.513259 11.00000 -1.50000 AFIX 0 C3 1 0.389605 0.762574 0.255479 11.00000 0.03161 0.02290 = 0.02479 0.00329 -0.00404 0.00010 AFIX 137 H3A 2 0.355544 0.764919 0.215257 11.00000 -1.50000 H3B 2 0.420187 0.755194 0.207586 11.00000 -1.50000 H3C 2 0.395603 0.799951 0.292638 11.00000 -1.50000 AFIX 0 C11 1 0.360597 0.634077 0.161657 11.00000 0.02846 0.02838 = 0.02021 -0.00467 -0.00475 0.00159 AFIX 23 H11A 2 0.355640 0.671565 0.122694 11.00000 -1.20000 H11B 2 0.345065 0.601671 0.118786 11.00000 -1.20000 AFIX 0 C12 1 0.420831 0.623095 0.179146 11.00000 0.02938 0.02045 = 0.01658 -0.00330 -0.00063 0.00256 C13 1 0.452617 0.594485 0.101648 11.00000 0.03453 0.02580 = 0.01441 -0.00697 0.00118 -0.00120 AFIX 43 H13 2 0.436867 0.583214 0.036501 11.00000 -1.20000 AFIX 0 C14 1 0.506241 0.583398 0.122200 11.00000 0.03260 0.02403 = 0.01969 -0.00695 0.00631 -0.00040 AFIX 43 H14 2 0.528914 0.566599 0.069537 11.00000 -1.20000 AFIX 0 C15 1 0.528131 0.596938 0.222105 11.00000 0.02604 0.01677 = 0.01754 -0.00236 0.00489 -0.00086 C16 1 0.582248 0.582949 0.252600 11.00000 0.02449 0.02039 = 0.02367 -0.00525 0.00708 0.00189 AFIX 43 H16 2 0.606982 0.565650 0.204031 11.00000 -1.20000 AFIX 0 C17 1 0.598138 0.594734 0.352642 11.00000 0.01997 0.01893 = 0.02546 -0.00167 0.00315 0.00111 AFIX 43 H17 2 0.634193 0.586010 0.375511 11.00000 -1.20000 AFIX 0 C18 1 0.559360 0.620496 0.422332 11.00000 0.02184 0.01505 = 0.01705 -0.00030 0.00373 -0.00053 C19 1 0.493843 0.624766 0.296803 11.00000 0.02256 0.01536 = 0.01815 -0.00139 0.00416 -0.00158 C21 1 0.274713 0.658833 0.245155 11.00000 0.02365 0.03343 = 0.03191 -0.00701 -0.00793 0.00446 AFIX 137 H21A 2 0.254302 0.658315 0.311324 11.00000 -1.50000 H21B 2 0.256610 0.633013 0.194105 11.00000 -1.50000 H21C 2 0.275918 0.699290 0.217721 11.00000 -1.50000 AFIX 0 C31 1 0.329223 0.577563 0.314384 11.00000 0.02734 0.01921 = 0.02542 -0.00613 -0.00130 -0.00319 AFIX 23 H31A 2 0.357452 0.552079 0.281973 11.00000 -1.20000 H31B 2 0.293160 0.559381 0.300367 11.00000 -1.20000 AFIX 0 C32 1 0.338506 0.579594 0.431582 11.00000 0.01997 0.01888 = 0.02579 -0.00144 -0.00016 0.00285 C33 1 0.317323 0.536058 0.497759 11.00000 0.02412 0.01715 = 0.03927 -0.00141 0.00414 -0.00412 AFIX 43 H33 2 0.294696 0.505504 0.470772 11.00000 -1.20000 AFIX 0 C34 1 0.330058 0.538401 0.603943 11.00000 0.02546 0.02052 = 0.03507 0.00613 0.00607 -0.00221 AFIX 43 H34 2 0.316043 0.509356 0.650593 11.00000 -1.20000 AFIX 0 C35 1 0.363365 0.583378 0.641657 11.00000 0.02471 0.02714 = 0.02306 0.00506 0.00321 -0.00161 AFIX 43 H35 2 0.372764 0.585440 0.713910 11.00000 -1.20000 AFIX 0 C36 1 0.382467 0.625051 0.571272 11.00000 0.02161 0.02030 = 0.02214 0.00088 0.00206 -0.00202 AFIX 43 H36 2 0.405106 0.656109 0.596343 11.00000 -1.20000 AFIX 0 C41 1 0.543570 0.589179 0.708926 11.00000 0.02927 0.02186 = 0.02514 0.00185 0.00264 0.00307 C42 1 0.599835 0.572304 0.751230 11.00000 0.03587 0.03220 = 0.03926 0.00754 -0.00050 0.01386 AFIX 137 H42A 2 0.625589 0.568516 0.692718 11.00000 -1.50000 H42B 2 0.597347 0.534530 0.788603 11.00000 -1.50000 H42C 2 0.612672 0.603038 0.799516 11.00000 -1.50000 AFIX 0 C43 1 0.521085 0.538466 0.642063 11.00000 0.05007 0.02314 = 0.04076 0.00023 0.00391 -0.00664 AFIX 137 H43A 2 0.486977 0.550965 0.608431 11.00000 -1.50000 H43B 2 0.514018 0.504100 0.686898 11.00000 -1.50000 H43C 2 0.547867 0.527873 0.588064 11.00000 -1.50000 AFIX 0 C44 1 0.504529 0.600580 0.801457 11.00000 0.04089 0.03520 = 0.02516 0.00418 0.00780 0.00136 AFIX 137 H44A 2 0.518788 0.632983 0.844552 11.00000 -1.50000 H44B 2 0.501580 0.564723 0.844265 11.00000 -1.50000 H44C 2 0.468364 0.611291 0.774466 11.00000 -1.50000 AFIX 0 C51 1 0.589321 0.714004 0.660307 11.00000 0.02178 0.02114 = 0.02268 -0.00383 0.00044 0.00077 C52 1 0.649734 0.696932 0.660326 11.00000 0.02320 0.03326 = 0.04630 -0.01549 -0.00031 -0.00193 AFIX 137 H52A 2 0.657623 0.672485 0.721997 11.00000 -1.50000 H52B 2 0.672182 0.732788 0.662547 11.00000 -1.50000 H52C 2 0.658138 0.674574 0.596447 11.00000 -1.50000 AFIX 0 C53 1 0.573000 0.738041 0.767856 11.00000 0.03453 0.02852 = 0.02729 -0.00864 0.00451 -0.00087 AFIX 137 H53A 2 0.534001 0.747865 0.767674 11.00000 -1.50000 H53B 2 0.594345 0.773650 0.783307 11.00000 -1.50000 H53C 2 0.580179 0.708030 0.821595 11.00000 -1.50000 AFIX 0 C54 1 0.580318 0.763039 0.577967 11.00000 0.04900 0.02750 = 0.02512 0.00239 -0.00394 -0.00901 AFIX 137 H54A 2 0.589591 0.747908 0.508127 11.00000 -1.50000 H54B 2 0.603696 0.796960 0.594499 11.00000 -1.50000 H54C 2 0.541945 0.775404 0.578959 11.00000 -1.50000 AFIX 0 C61 1 0.755602 0.588561 0.761299 11.00000 0.02844 0.03278 = 0.02838 -0.00617 -0.00440 0.00910 AFIX 43 H61 2 0.756804 0.562503 0.702866 11.00000 -1.20000 AFIX 0 C62 1 0.729037 0.571394 0.853330 11.00000 0.03064 0.02519 = 0.03424 0.00465 -0.00678 0.00494 AFIX 43 H62 2 0.712092 0.533698 0.858014 11.00000 -1.20000 AFIX 0 C63 1 0.727667 0.609909 0.937644 11.00000 0.03729 0.03141 = 0.02784 0.00214 -0.00117 0.00259 AFIX 43 H63 2 0.709487 0.598594 1.000387 11.00000 -1.20000 AFIX 0 C64 1 0.752557 0.664838 0.931474 11.00000 0.03947 0.02960 = 0.02953 -0.00560 -0.00603 0.00397 AFIX 43 H64 2 0.751495 0.690939 0.989856 11.00000 -1.20000 AFIX 0 C65 1 0.779161 0.681741 0.839462 11.00000 0.03151 0.02685 = 0.04053 -0.00135 0.00026 0.00088 AFIX 43 H65 2 0.796442 0.719260 0.834832 11.00000 -1.20000 AFIX 0 C66 1 0.780135 0.643429 0.755209 11.00000 0.02674 0.03859 = 0.03049 0.00432 0.00205 0.00787 AFIX 43 H66 2 0.797921 0.654953 0.692169 11.00000 -1.20000 AFIX 0 HKLF 4 REM jk578 in Pccn REM wR2 = 0.0832, GooF = S = 1.090, Restrained GooF = 1.090 for all data REM R1 = 0.0370 for 8565 Fo > 4sig(Fo) and 0.0533 for all 10733 data REM 380 parameters refined using 0 restraints END WGHT 0.0286 31.8254 REM Highest difference peak 3.154, deepest hole -1.079, 1-sigma level 0.151 Q1 1 0.3616 0.6105 0.4074 11.00000 0.05 3.15 Q2 1 0.3497 0.6970 0.3624 11.00000 0.05 2.55 Q3 1 0.4192 0.6949 0.3660 11.00000 0.05 2.32 Q4 1 0.3628 0.5242 0.9353 11.00000 0.05 2.04 Q5 1 0.3880 0.6968 0.3061 11.00000 0.05 1.43 Q6 1 0.3843 0.6952 0.4630 11.00000 0.05 1.38 Q7 1 0.2954 0.5343 0.9195 11.00000 0.05 1.36 Q8 1 0.3365 0.5599 0.8762 11.00000 0.05 1.14 Q9 1 0.3318 0.5337 0.8077 11.00000 0.05 1.01 Q10 1 0.3727 0.6375 0.4608 11.00000 0.05 0.88 ; _shelx_res_checksum 31117 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, 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 0.38435(2) 0.69501(2) 0.36193(2) 0.01585(4) Uani 1 1 d . . . . . I1 I 0.33415(2) 0.53353(2) 0.91977(2) 0.02868(7) Uani 1 1 d . . . . . P1 P 0.53932(4) 0.65564(4) 0.62080(8) 0.01829(19) Uani 1 1 d . . . . . O1 O 0.57827(11) 0.62875(12) 0.5210(2) 0.0209(6) Uani 1 1 d . . . . . N11 N 0.44123(13) 0.63994(14) 0.2717(2) 0.0182(6) Uani 1 1 d . . . . . N12 N 0.50943(13) 0.63581(14) 0.3971(3) 0.0182(6) Uani 1 1 d . . . . . N2 N 0.33111(13) 0.63749(15) 0.2638(3) 0.0202(6) Uani 1 1 d . . . . . N3 N 0.36989(13) 0.62306(14) 0.4670(3) 0.0223(7) Uani 1 1 d . . . . . C1 C 0.32569(16) 0.74230(18) 0.4388(3) 0.0228(8) Uani 1 1 d . . . . . H1A H 0.328200 0.783998 0.418494 0.034 Uiso 1 1 calc R U . . . H1B H 0.331191 0.738666 0.514765 0.034 Uiso 1 1 calc R U . . . H1C H 0.289527 0.726954 0.420216 0.034 Uiso 1 1 calc R U . . . C2 C 0.43792(15) 0.74514(17) 0.4483(3) 0.0193(7) Uani 1 1 d . . . . . H2A H 0.420936 0.783164 0.465446 0.029 Uiso 1 1 calc R U . . . H2B H 0.471236 0.751962 0.407372 0.029 Uiso 1 1 calc R U . . . H2C H 0.447163 0.724212 0.513259 0.029 Uiso 1 1 calc R U . . . C3 C 0.38961(18) 0.76257(18) 0.2555(3) 0.0264(9) Uani 1 1 d . . . . . H3A H 0.355544 0.764919 0.215257 0.040 Uiso 1 1 calc R U . . . H3B H 0.420187 0.755194 0.207586 0.040 Uiso 1 1 calc R U . . . H3C H 0.395603 0.799951 0.292638 0.040 Uiso 1 1 calc R U . . . C11 C 0.36060(18) 0.6341(2) 0.1617(3) 0.0257(9) Uani 1 1 d . . . . . H11A H 0.355640 0.671565 0.122694 0.031 Uiso 1 1 calc R U . . . H11B H 0.345065 0.601671 0.118786 0.031 Uiso 1 1 calc R U . . . C12 C 0.42083(17) 0.62310(18) 0.1791(3) 0.0221(8) Uani 1 1 d . . . . . C13 C 0.45262(18) 0.59448(19) 0.1016(3) 0.0249(8) Uani 1 1 d . . . . . H13 H 0.436867 0.583214 0.036501 0.030 Uiso 1 1 calc R U . . . C14 C 0.50624(18) 0.58340(19) 0.1222(3) 0.0254(8) Uani 1 1 d . . . . . H14 H 0.528914 0.566599 0.069537 0.031 Uiso 1 1 calc R U . . . C15 C 0.52813(16) 0.59694(17) 0.2221(3) 0.0201(7) Uani 1 1 d . . . . . C16 C 0.58225(17) 0.58295(18) 0.2526(3) 0.0229(8) Uani 1 1 d . . . . . H16 H 0.606982 0.565650 0.204031 0.027 Uiso 1 1 calc R U . . . C17 C 0.59814(16) 0.59473(17) 0.3526(3) 0.0215(8) Uani 1 1 d . . . . . H17 H 0.634193 0.586010 0.375511 0.026 Uiso 1 1 calc R U . . . C18 C 0.55936(15) 0.62050(16) 0.4223(3) 0.0180(7) Uani 1 1 d . . . . . C19 C 0.49384(16) 0.62477(16) 0.2968(3) 0.0187(7) Uani 1 1 d . . . . . C21 C 0.27471(17) 0.6588(2) 0.2452(4) 0.0297(9) Uani 1 1 d . . . . . H21A H 0.254302 0.658315 0.311324 0.044 Uiso 1 1 calc R U . . . H21B H 0.256610 0.633013 0.194105 0.044 Uiso 1 1 calc R U . . . H21C H 0.275918 0.699290 0.217721 0.044 Uiso 1 1 calc R U . . . C31 C 0.32922(17) 0.57756(18) 0.3144(3) 0.0240(8) Uani 1 1 d . . . . . H31A H 0.357452 0.552079 0.281973 0.029 Uiso 1 1 calc R U . . . H31B H 0.293160 0.559381 0.300367 0.029 Uiso 1 1 calc R U . . . C32 C 0.33851(16) 0.57959(17) 0.4316(3) 0.0215(8) Uani 1 1 d . . . . . C33 C 0.31732(17) 0.53606(18) 0.4978(4) 0.0269(9) Uani 1 1 d . . . . . H33 H 0.294696 0.505504 0.470772 0.032 Uiso 1 1 calc R U . . . C34 C 0.33006(17) 0.53840(19) 0.6039(4) 0.0270(9) Uani 1 1 d . . . . . H34 H 0.316043 0.509356 0.650593 0.032 Uiso 1 1 calc R U . . . C35 C 0.36336(17) 0.58338(19) 0.6417(3) 0.0250(8) Uani 1 1 d . . . . . H35 H 0.372764 0.585440 0.713910 0.030 Uiso 1 1 calc R U . . . C36 C 0.38247(16) 0.62505(18) 0.5713(3) 0.0214(7) Uani 1 1 d . . . . . H36 H 0.405106 0.656109 0.596343 0.026 Uiso 1 1 calc R U . . . C41 C 0.54357(18) 0.58918(18) 0.7089(3) 0.0254(8) Uani 1 1 d . . . . . C42 C 0.5998(2) 0.5723(2) 0.7512(4) 0.0358(11) Uani 1 1 d . . . . . H42A H 0.625589 0.568516 0.692718 0.054 Uiso 1 1 calc R U . . . H42B H 0.597347 0.534530 0.788603 0.054 Uiso 1 1 calc R U . . . H42C H 0.612672 0.603038 0.799516 0.054 Uiso 1 1 calc R U . . . C43 C 0.5211(2) 0.5385(2) 0.6421(4) 0.0380(11) Uani 1 1 d . . . . . H43A H 0.486977 0.550965 0.608431 0.057 Uiso 1 1 calc R U . . . H43B H 0.514018 0.504100 0.686898 0.057 Uiso 1 1 calc R U . . . H43C H 0.547867 0.527873 0.588064 0.057 Uiso 1 1 calc R U . . . C44 C 0.5045(2) 0.6006(2) 0.8015(4) 0.0337(10) Uani 1 1 d . . . . . H44A H 0.518788 0.632983 0.844552 0.051 Uiso 1 1 calc R U . . . H44B H 0.501580 0.564723 0.844265 0.051 Uiso 1 1 calc R U . . . H44C H 0.468364 0.611291 0.774466 0.051 Uiso 1 1 calc R U . . . C51 C 0.58932(16) 0.71400(18) 0.6603(3) 0.0219(8) Uani 1 1 d . . . . . C52 C 0.64973(18) 0.6969(2) 0.6603(4) 0.0343(11) Uani 1 1 d . . . . . H52A H 0.657623 0.672485 0.721997 0.051 Uiso 1 1 calc R U . . . H52B H 0.672182 0.732788 0.662547 0.051 Uiso 1 1 calc R U . . . H52C H 0.658138 0.674574 0.596447 0.051 Uiso 1 1 calc R U . . . C53 C 0.57300(19) 0.7380(2) 0.7679(4) 0.0301(9) Uani 1 1 d . . . . . H53A H 0.534001 0.747865 0.767674 0.045 Uiso 1 1 calc R U . . . H53B H 0.594345 0.773650 0.783307 0.045 Uiso 1 1 calc R U . . . H53C H 0.580179 0.708030 0.821595 0.045 Uiso 1 1 calc R U . . . C54 C 0.5803(2) 0.7630(2) 0.5780(4) 0.0339(10) Uani 1 1 d . . . . . H54A H 0.589591 0.747908 0.508127 0.051 Uiso 1 1 calc R U . . . H54B H 0.603696 0.796960 0.594499 0.051 Uiso 1 1 calc R U . . . H54C H 0.541945 0.775404 0.578959 0.051 Uiso 1 1 calc R U . . . C61 C 0.75560(18) 0.5886(2) 0.7613(4) 0.0299(9) Uani 1 1 d . . . . . H61 H 0.756804 0.562503 0.702866 0.036 Uiso 1 1 calc R U . . . C62 C 0.72904(19) 0.5714(2) 0.8533(4) 0.0300(9) Uani 1 1 d . . . . . H62 H 0.712092 0.533698 0.858014 0.036 Uiso 1 1 calc R U . . . C63 C 0.7277(2) 0.6099(2) 0.9376(4) 0.0322(10) Uani 1 1 d . . . . . H63 H 0.709487 0.598594 1.000387 0.039 Uiso 1 1 calc R U . . . C64 C 0.7526(2) 0.6648(2) 0.9315(4) 0.0329(10) Uani 1 1 d . . . . . H64 H 0.751495 0.690939 0.989856 0.039 Uiso 1 1 calc R U . . . C65 C 0.7792(2) 0.6817(2) 0.8395(4) 0.0330(10) Uani 1 1 d . . . . . H65 H 0.796442 0.719260 0.834832 0.040 Uiso 1 1 calc R U . . . C66 C 0.78014(18) 0.6434(2) 0.7552(4) 0.0319(10) Uani 1 1 d . . . . . H66 H 0.797921 0.654953 0.692169 0.038 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 0.01823(7) 0.01398(6) 0.01533(7) -0.00114(5) -0.00025(5) 0.00058(5) I1 0.03149(14) 0.03376(15) 0.02078(13) -0.00951(11) 0.00619(11) -0.00873(11) P1 0.0180(4) 0.0182(4) 0.0187(5) -0.0017(4) 0.0001(4) 0.0022(3) O1 0.0197(13) 0.0236(14) 0.0194(13) -0.0035(11) -0.0003(11) 0.0019(11) N11 0.0236(16) 0.0158(14) 0.0151(15) -0.0027(12) 0.0021(12) -0.0011(12) N12 0.0199(15) 0.0163(15) 0.0185(15) -0.0021(12) 0.0021(12) -0.0010(12) N2 0.0208(15) 0.0210(16) 0.0187(15) -0.0054(13) -0.0021(13) 0.0019(13) N3 0.0148(14) 0.0133(14) 0.039(2) 0.0093(14) 0.0070(14) 0.0019(11) C1 0.0238(18) 0.0219(19) 0.023(2) -0.0044(15) -0.0003(15) 0.0054(15) C2 0.0210(17) 0.0152(16) 0.0218(18) -0.0021(14) -0.0009(14) -0.0001(14) C3 0.032(2) 0.023(2) 0.025(2) 0.0033(16) -0.0040(17) 0.0001(17) C11 0.028(2) 0.028(2) 0.0202(19) -0.0047(16) -0.0047(16) 0.0016(17) C12 0.029(2) 0.0205(18) 0.0166(18) -0.0033(15) -0.0006(16) 0.0026(15) C13 0.035(2) 0.026(2) 0.0144(17) -0.0070(15) 0.0012(16) -0.0012(17) C14 0.033(2) 0.024(2) 0.0197(19) -0.0069(16) 0.0063(16) -0.0004(17) C15 0.0260(19) 0.0168(17) 0.0175(18) -0.0024(14) 0.0049(15) -0.0009(14) C16 0.0245(18) 0.0204(19) 0.0237(19) -0.0052(16) 0.0071(16) 0.0019(15) C17 0.0200(17) 0.0189(17) 0.025(2) -0.0017(16) 0.0032(15) 0.0011(14) C18 0.0218(17) 0.0151(16) 0.0170(17) -0.0003(14) 0.0037(14) -0.0005(13) C19 0.0226(17) 0.0154(16) 0.0181(17) -0.0014(14) 0.0042(14) -0.0016(14) C21 0.024(2) 0.033(2) 0.032(2) -0.0070(19) -0.0079(18) 0.0045(17) C31 0.027(2) 0.0192(18) 0.025(2) -0.0061(16) -0.0013(16) -0.0032(15) C32 0.0200(17) 0.0189(18) 0.026(2) -0.0014(15) -0.0002(15) 0.0028(14) C33 0.0241(19) 0.0172(18) 0.039(2) -0.0014(17) 0.0041(18) -0.0041(15) C34 0.025(2) 0.0205(19) 0.035(2) 0.0061(17) 0.0061(18) -0.0022(16) C35 0.0247(19) 0.027(2) 0.023(2) 0.0051(17) 0.0032(16) -0.0016(16) C36 0.0216(17) 0.0203(17) 0.0221(18) 0.0009(15) 0.0021(15) -0.0020(15) C41 0.029(2) 0.0219(19) 0.025(2) 0.0019(16) 0.0026(17) 0.0031(16) C42 0.036(2) 0.032(2) 0.039(3) 0.008(2) -0.001(2) 0.014(2) C43 0.050(3) 0.023(2) 0.041(3) 0.000(2) 0.004(2) -0.007(2) C44 0.041(3) 0.035(2) 0.025(2) 0.0042(19) 0.008(2) 0.001(2) C51 0.0218(18) 0.0211(18) 0.0227(19) -0.0038(15) 0.0004(15) 0.0008(15) C52 0.0232(19) 0.033(2) 0.046(3) -0.015(2) -0.0003(19) -0.0019(18) C53 0.035(2) 0.029(2) 0.027(2) -0.0086(18) 0.0045(18) -0.0009(18) C54 0.049(3) 0.027(2) 0.025(2) 0.0024(18) -0.004(2) -0.009(2) C61 0.028(2) 0.033(2) 0.028(2) -0.0062(18) -0.0044(18) 0.0091(18) C62 0.031(2) 0.025(2) 0.034(2) 0.0047(18) -0.0068(19) 0.0049(17) C63 0.037(2) 0.031(2) 0.028(2) 0.0021(19) -0.0012(19) 0.0026(19) C64 0.039(2) 0.030(2) 0.030(2) -0.0056(19) -0.006(2) 0.004(2) C65 0.032(2) 0.027(2) 0.041(3) -0.0014(19) 0.000(2) 0.0009(18) C66 0.027(2) 0.039(3) 0.030(2) 0.004(2) 0.0021(18) 0.0079(19) 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' 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 C1 Pt1 C3 88.34(17) . . ? C1 Pt1 C2 84.40(16) . . ? C3 Pt1 C2 84.41(17) . . ? C1 Pt1 N3 88.96(15) . . ? C3 Pt1 N3 173.70(15) . . ? C2 Pt1 N3 100.99(15) . . ? C1 Pt1 N11 174.70(14) . . ? C3 Pt1 N11 92.10(15) . . ? C2 Pt1 N11 100.90(14) . . ? N3 Pt1 N11 90.06(12) . . ? C1 Pt1 N2 99.46(14) . . ? C3 Pt1 N2 95.79(15) . . ? C2 Pt1 N2 176.13(14) . . ? N3 Pt1 N2 79.05(14) . . ? N11 Pt1 N2 75.24(12) . . ? O1 P1 C51 94.98(16) . . ? O1 P1 C41 97.44(17) . . ? C51 P1 C41 111.6(2) . . ? C18 O1 P1 123.5(2) . . ? C12 N11 C19 119.1(3) . . ? C12 N11 Pt1 112.8(3) . . ? C19 N11 Pt1 128.0(3) . . ? C18 N12 C19 116.4(3) . . ? C21 N2 C11 109.2(3) . . ? C21 N2 C31 109.5(3) . . ? C11 N2 C31 110.1(3) . . ? C21 N2 Pt1 116.4(3) . . ? C11 N2 Pt1 103.7(2) . . ? C31 N2 Pt1 107.7(2) . . ? C32 N3 C36 119.1(3) . . ? C32 N3 Pt1 116.6(3) . . ? C36 N3 Pt1 123.2(3) . . ? Pt1 C1 H1A 109.5 . . ? Pt1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? Pt1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? Pt1 C2 H2A 109.5 . . ? Pt1 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? Pt1 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? Pt1 C3 H3A 109.5 . . ? Pt1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? Pt1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N2 C11 C12 110.6(3) . . ? N2 C11 H11A 109.5 . . ? C12 C11 H11A 109.5 . . ? N2 C11 H11B 109.5 . . ? C12 C11 H11B 109.5 . . ? H11A C11 H11B 108.1 . . ? N11 C12 C13 122.8(4) . . ? N11 C12 C11 116.6(3) . . ? C13 C12 C11 120.6(4) . . ? C14 C13 C12 118.7(4) . . ? C14 C13 H13 120.6 . . ? C12 C13 H13 120.6 . . ? C13 C14 C15 119.9(4) . . ? C13 C14 H14 120.1 . . ? C15 C14 H14 120.1 . . ? C14 C15 C16 123.6(4) . . ? C14 C15 C19 118.5(4) . . ? C16 C15 C19 118.0(4) . . ? C17 C16 C15 118.8(4) . . ? C17 C16 H16 120.6 . . ? C15 C16 H16 120.6 . . ? C16 C17 C18 118.3(4) . . ? C16 C17 H17 120.8 . . ? C18 C17 H17 120.8 . . ? N12 C18 O1 120.7(3) . . ? N12 C18 C17 125.2(4) . . ? O1 C18 C17 114.1(3) . . ? N12 C19 N11 116.0(3) . . ? N12 C19 C15 123.2(4) . . ? N11 C19 C15 120.7(4) . . ? N2 C21 H21A 109.5 . . ? N2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? N2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N2 C31 C32 113.1(3) . . ? N2 C31 H31A 109.0 . . ? C32 C31 H31A 109.0 . . ? N2 C31 H31B 109.0 . . ? C32 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? N3 C32 C33 122.2(4) . . ? N3 C32 C31 116.5(4) . . ? C33 C32 C31 121.3(4) . . ? C34 C33 C32 118.5(4) . . ? C34 C33 H33 120.7 . . ? C32 C33 H33 120.7 . . ? C33 C34 C35 119.8(4) . . ? C33 C34 H34 120.1 . . ? C35 C34 H34 120.1 . . ? C36 C35 C34 118.3(4) . . ? C36 C35 H35 120.9 . . ? C34 C35 H35 120.9 . . ? N3 C36 C35 122.2(4) . . ? N3 C36 H36 118.9 . . ? C35 C36 H36 118.9 . . ? C42 C41 C43 109.5(4) . . ? C42 C41 C44 109.3(4) . . ? C43 C41 C44 109.2(4) . . ? C42 C41 P1 117.4(3) . . ? C43 C41 P1 104.3(3) . . ? C44 C41 P1 106.8(3) . . ? 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 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C53 C51 C52 110.1(4) . . ? C53 C51 C54 108.5(4) . . ? C52 C51 C54 108.7(4) . . ? C53 C51 P1 108.8(3) . . ? C52 C51 P1 117.1(3) . . ? C54 C51 P1 103.4(3) . . ? C51 C52 H52A 109.5 . . ? C51 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C51 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C51 C53 H53A 109.5 . . ? C51 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C51 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C51 C54 H54A 109.5 . . ? C51 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C51 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C66 C61 C62 120.0(4) . . ? C66 C61 H61 120.0 . . ? C62 C61 H61 120.0 . . ? C63 C62 C61 119.2(4) . . ? C63 C62 H62 120.4 . . ? C61 C62 H62 120.4 . . ? C62 C63 C64 120.6(5) . . ? C62 C63 H63 119.7 . . ? C64 C63 H63 119.7 . . ? C63 C64 C65 119.9(4) . . ? C63 C64 H64 120.0 . . ? C65 C64 H64 120.0 . . ? C66 C65 C64 119.3(5) . . ? C66 C65 H65 120.3 . . ? C64 C65 H65 120.3 . . ? C65 C66 C61 120.9(5) . . ? C65 C66 H66 119.6 . . ? C61 C66 H66 119.6 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 C1 2.041(4) . ? Pt1 C3 2.047(4) . ? Pt1 C2 2.053(4) . ? Pt1 N3 2.137(3) . ? Pt1 N11 2.193(3) . ? Pt1 N2 2.226(3) . ? P1 O1 1.702(3) . ? P1 C51 1.869(4) . ? P1 C41 1.879(4) . ? O1 C18 1.353(5) . ? N11 C12 1.336(5) . ? N11 C19 1.370(5) . ? N12 C18 1.310(5) . ? N12 C19 1.357(5) . ? N2 C21 1.481(5) . ? N2 C11 1.490(5) . ? N2 C31 1.502(5) . ? N3 C32 1.327(5) . ? N3 C36 1.364(6) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C11 C12 1.512(6) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.414(6) . ? C13 C14 1.362(6) . ? C13 H13 0.9500 . ? C14 C15 1.415(6) . ? C14 H14 0.9500 . ? C15 C16 1.416(6) . ? C15 C19 1.416(5) . ? C16 C17 1.359(6) . ? C16 H16 0.9500 . ? C17 C18 1.424(5) . ? C17 H17 0.9500 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C31 C32 1.511(6) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.396(6) . ? C33 C34 1.389(7) . ? C33 H33 0.9500 . ? C34 C35 1.389(6) . ? C34 H34 0.9500 . ? C35 C36 1.382(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C41 C42 1.527(6) . ? C41 C43 1.531(6) . ? C41 C44 1.539(6) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C51 C53 1.527(6) . ? C51 C52 1.528(6) . ? C51 C54 1.542(6) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C61 C66 1.381(7) . ? C61 C62 1.396(7) . ? C61 H61 0.9500 . ? C62 C63 1.383(7) . ? C62 H62 0.9500 . ? C63 C64 1.386(7) . ? C63 H63 0.9500 . ? C64 C65 1.394(7) . ? C64 H64 0.9500 . ? C65 C66 1.380(7) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? 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 C51 P1 O1 C18 -129.1(3) . . . . ? C41 P1 O1 C18 118.3(3) . . . . ? C21 N2 C11 C12 169.9(3) . . . . ? C31 N2 C11 C12 -69.9(4) . . . . ? Pt1 N2 C11 C12 45.1(4) . . . . ? C19 N11 C12 C13 -5.6(6) . . . . ? Pt1 N11 C12 C13 170.9(3) . . . . ? C19 N11 C12 C11 172.3(4) . . . . ? Pt1 N11 C12 C11 -11.2(4) . . . . ? N2 C11 C12 N11 -24.4(5) . . . . ? N2 C11 C12 C13 153.5(4) . . . . ? N11 C12 C13 C14 0.2(6) . . . . ? C11 C12 C13 C14 -177.5(4) . . . . ? C12 C13 C14 C15 4.2(6) . . . . ? C13 C14 C15 C16 175.2(4) . . . . ? C13 C14 C15 C19 -3.2(6) . . . . ? C14 C15 C16 C17 -176.1(4) . . . . ? C19 C15 C16 C17 2.4(6) . . . . ? C15 C16 C17 C18 0.2(6) . . . . ? C19 N12 C18 O1 -178.8(3) . . . . ? C19 N12 C18 C17 1.4(6) . . . . ? P1 O1 C18 N12 3.3(5) . . . . ? P1 O1 C18 C17 -176.9(3) . . . . ? C16 C17 C18 N12 -2.3(6) . . . . ? C16 C17 C18 O1 177.9(4) . . . . ? C18 N12 C19 N11 178.8(3) . . . . ? C18 N12 C19 C15 1.5(5) . . . . ? C12 N11 C19 N12 -171.0(3) . . . . ? Pt1 N11 C19 N12 13.1(5) . . . . ? C12 N11 C19 C15 6.4(5) . . . . ? Pt1 N11 C19 C15 -169.5(3) . . . . ? C14 C15 C19 N12 175.1(4) . . . . ? C16 C15 C19 N12 -3.5(6) . . . . ? C14 C15 C19 N11 -2.1(6) . . . . ? C16 C15 C19 N11 179.3(4) . . . . ? C21 N2 C31 C32 -100.5(4) . . . . ? C11 N2 C31 C32 139.5(3) . . . . ? Pt1 N2 C31 C32 27.1(4) . . . . ? C36 N3 C32 C33 0.8(6) . . . . ? Pt1 N3 C32 C33 -167.4(3) . . . . ? C36 N3 C32 C31 -176.0(3) . . . . ? Pt1 N3 C32 C31 15.8(4) . . . . ? N2 C31 C32 N3 -29.7(5) . . . . ? N2 C31 C32 C33 153.5(4) . . . . ? N3 C32 C33 C34 -0.5(6) . . . . ? C31 C32 C33 C34 176.1(4) . . . . ? C32 C33 C34 C35 -0.2(6) . . . . ? C33 C34 C35 C36 0.6(6) . . . . ? C32 N3 C36 C35 -0.3(6) . . . . ? Pt1 N3 C36 C35 167.0(3) . . . . ? C34 C35 C36 N3 -0.3(6) . . . . ? O1 P1 C41 C42 63.7(4) . . . . ? C51 P1 C41 C42 -34.7(4) . . . . ? O1 P1 C41 C43 -57.7(3) . . . . ? C51 P1 C41 C43 -156.0(3) . . . . ? O1 P1 C41 C44 -173.2(3) . . . . ? C51 P1 C41 C44 88.4(3) . . . . ? O1 P1 C51 C53 -166.3(3) . . . . ? C41 P1 C51 C53 -66.2(3) . . . . ? O1 P1 C51 C52 -40.8(4) . . . . ? C41 P1 C51 C52 59.3(4) . . . . ? O1 P1 C51 C54 78.6(3) . . . . ? C41 P1 C51 C54 178.7(3) . . . . ? C66 C61 C62 C63 0.0(7) . . . . ? C61 C62 C63 C64 -0.3(7) . . . . ? C62 C63 C64 C65 0.2(7) . . . . ? C63 C64 C65 C66 0.3(7) . . . . ? C64 C65 C66 C61 -0.6(7) . . . . ? C62 C61 C66 C65 0.5(7) . . . . ?