#------------------------------------------------------------------------------ #$Date: 2019-10-11 03:58:21 +0300 (Fri, 11 Oct 2019) $ #$Revision: 219267 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/13/7701355.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_7701355 loop_ _publ_author_name 'Dhindsa, Jasveer S.' 'Melenbacher, Adyn' 'Barbon, Stephanie M.' 'Stillman, Martin J.' 'Gilroy, Joe B.' _publ_section_title ; Altering the optoelectronic properties of boron difluoride formazanate dyes via conjugation with platinum(ii)-acetylides ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT03417J _journal_year 2020 _chemical_formula_sum 'C58 H76 B2 F4 N10 O2 P2 Pt' _chemical_formula_weight 1299.93 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2019-08-13 deposited with the CCDC. 2019-09-19 downloaded from the CCDC. ; _cell_angle_alpha 81.695(6) _cell_angle_beta 84.894(6) _cell_angle_gamma 88.797(11) _cell_formula_units_Z 2 _cell_length_a 10.602(3) _cell_length_b 11.265(3) _cell_length_c 25.144(5) _cell_measurement_reflns_used 9947 _cell_measurement_temperature 110 _cell_measurement_theta_max 37.34 _cell_measurement_theta_min 2.64 _cell_volume 2959.6(13) _computing_cell_refinement SAINT _computing_data_collection Apex2 _computing_data_reduction SAINT _computing_molecular_graphics NRCVAX _computing_publication_material cif2tables.py _computing_structure_refinement SHELXL _computing_structure_solution SHELXT _diffrn_ambient_temperature 110 _diffrn_detector 'CCD plate' _diffrn_detector_type 'Bruker Apex2' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.800 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker Kappa Axis Apex2' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0327 _diffrn_reflns_av_unetI/netI 0.0402 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.800 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 44 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 217240 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.800 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 38.874 _diffrn_reflns_theta_min 2.646 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 2.488 _exptl_absorpt_correction_T_max 0.7477 _exptl_absorpt_correction_T_min 0.4933 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour bronze _exptl_crystal_density_diffrn 1.459 _exptl_crystal_description Prism _exptl_crystal_F_000 1328 _exptl_crystal_preparation Luminescent _exptl_crystal_size_max 0.456 _exptl_crystal_size_mid 0.165 _exptl_crystal_size_min 0.108 _refine_diff_density_max 2.240 _refine_diff_density_min -1.290 _refine_diff_density_rms 0.107 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.034 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 712 _refine_ls_number_reflns 27292 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.034 _refine_ls_R_factor_all 0.0411 _refine_ls_R_factor_gt 0.0290 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+0.4198P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0568 _refine_ls_wR_factor_ref 0.0594 _reflns_Friedel_coverage 0.000 _reflns_number_gt 23146 _reflns_number_total 27292 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt03417j2.cif _cod_data_source_block 4b _cod_original_cell_volume 2959.4(13) _cod_database_code 7701355 _shelx_shelxl_version_number 2016/6 _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 0.397 _shelx_estimated_absorpt_t_max 0.775 _shelx_res_file ; TITL b18079_a.res in P-1 b18079.res created by SHELXL-2016/6 at 11:14:09 on 14-Jul-2017 REM Old TITL b18079_0m in P1 REM SHELXT solution in P-1 REM R1 0.073, Rweak 0.013, Alpha 0.046, Orientation as input REM Formula found by SHELXT: C56 B2 N13 O F4 P2 Pt CELL 0.71073 10.60160 11.26480 25.14400 81.6946 84.8941 88.7972 ZERR 2.000 0.00270 0.00300 0.00520 0.0057 0.0060 0.0112 LATT 1 SFAC C H B N O F P PT UNIT 116 152 4 20 4 8 4 2 TEMP -163.130 SIZE 0.108 0.165 0.456 ACTA OMIT 0 0 2 OMIT 0 1 0 OMIT 0 1 1 OMIT 1 0 0 OMIT 0 1 2 OMIT 1 0 2 OMIT 0 0 3 OMIT 0 -1 2 OMIT 1 1 1 OMIT -1 0 2 OMIT -1 1 1 OMIT 1 -1 1 OMIT 1 0 3 OMIT -1 1 3 OMIT 0 2 1 OMIT 0 -2 1 OMIT 0 0 5 L.S. 12 4 BOND $H FMAP 2 PLAN 20 CONF HTAB WGHT 0.029600 0.419800 FVAR 0.04799 PT1 8 0.760588 0.761928 0.250398 11.00000 0.01622 0.01294 = 0.01384 -0.00221 -0.00498 0.00106 B1 3 0.187875 1.138883 -0.010258 11.00000 0.01691 0.01675 = 0.01761 -0.00436 -0.00471 0.00275 F1 6 0.130630 1.159737 0.038852 11.00000 0.02364 0.02684 = 0.01898 -0.00970 -0.00457 0.00671 F2 6 0.273301 1.227593 -0.031192 11.00000 0.02088 0.01702 = 0.02751 -0.00033 -0.00728 -0.00101 N1 4 0.084889 1.132092 -0.051249 11.00000 0.01753 0.01722 = 0.01655 -0.00494 -0.00401 0.00200 N2 4 0.069835 1.040618 -0.076298 11.00000 0.02037 0.01794 = 0.01840 -0.00530 -0.00489 0.00292 N3 4 0.255904 1.013162 -0.003166 11.00000 0.01564 0.01532 = 0.01433 -0.00224 -0.00284 0.00109 N4 4 0.233606 0.926062 -0.029863 11.00000 0.01781 0.01697 = 0.01691 -0.00464 -0.00299 -0.00001 N5 4 0.115929 0.764152 -0.115752 11.00000 0.03488 0.02858 = 0.03371 -0.01433 -0.01245 0.00570 O1 5 -0.230967 1.520451 -0.112399 11.00000 0.02692 0.02170 = 0.03178 -0.00729 -0.01192 0.00886 C1 1 0.144827 0.944673 -0.064990 11.00000 0.01946 0.01832 = 0.01807 -0.00496 -0.00512 0.00158 C2 1 0.127097 0.844600 -0.093534 11.00000 0.02217 0.02236 = 0.02294 -0.00539 -0.00851 0.00495 C3 1 0.002152 1.231207 -0.064707 11.00000 0.01628 0.01733 = 0.01781 -0.00338 -0.00309 0.00260 C4 1 0.016093 1.338132 -0.044232 11.00000 0.02749 0.02500 = 0.03032 -0.01230 -0.01430 0.00866 AFIX 43 H4 2 0.078790 1.343668 -0.019977 11.00000 -1.20000 AFIX 0 C5 1 -0.060691 1.436939 -0.058870 11.00000 0.02843 0.02310 = 0.03180 -0.01246 -0.01328 0.00851 AFIX 43 H5 2 -0.050560 1.509416 -0.044579 11.00000 -1.20000 AFIX 0 C6 1 -0.152464 1.429345 -0.094531 11.00000 0.01690 0.02115 = 0.01955 -0.00342 -0.00253 0.00369 C7 1 -0.166680 1.322154 -0.114516 11.00000 0.02368 0.02305 = 0.02935 -0.00777 -0.01303 0.00473 AFIX 43 H7 2 -0.229743 1.316331 -0.138574 11.00000 -1.20000 AFIX 0 C8 1 -0.090943 1.224369 -0.100032 11.00000 0.02295 0.02183 = 0.02366 -0.00680 -0.00888 0.00201 AFIX 43 H8 2 -0.102020 1.151818 -0.114129 11.00000 -1.20000 AFIX 0 C9 1 -0.215330 1.633774 -0.094265 11.00000 0.03346 0.02251 = 0.03366 -0.00830 -0.00885 0.00869 AFIX 33 H9A 2 -0.277049 1.691646 -0.109838 11.00000 -1.50000 H9B 2 -0.228824 1.624004 -0.054815 11.00000 -1.50000 H9C 2 -0.129426 1.663135 -0.105748 11.00000 -1.50000 AFIX 0 C10 1 0.346560 0.985208 0.035413 11.00000 0.01538 0.01688 = 0.01467 -0.00210 -0.00293 0.00056 C11 1 0.396878 1.075937 0.059452 11.00000 0.02246 0.01399 = 0.02053 -0.00227 -0.00700 0.00331 AFIX 43 H11 2 0.371970 1.157088 0.049650 11.00000 -1.20000 AFIX 0 C12 1 0.483322 1.047018 0.097674 11.00000 0.02105 0.01648 = 0.02013 -0.00453 -0.00712 0.00151 AFIX 43 H12 2 0.517616 1.109243 0.113634 11.00000 -1.20000 AFIX 0 C13 1 0.521274 0.927965 0.113306 11.00000 0.01720 0.01714 = 0.01488 -0.00207 -0.00321 0.00167 C14 1 0.470590 0.838814 0.087773 11.00000 0.02556 0.01546 = 0.02206 -0.00260 -0.00845 0.00342 AFIX 43 H14 2 0.495686 0.757587 0.097192 11.00000 -1.20000 AFIX 0 C15 1 0.385115 0.866645 0.049295 11.00000 0.02400 0.01524 = 0.01988 -0.00334 -0.00815 0.00104 AFIX 43 H15 2 0.352742 0.805021 0.032357 11.00000 -1.20000 AFIX 0 C16 1 0.605288 0.894001 0.154239 11.00000 0.02167 0.01622 = 0.01710 -0.00250 -0.00522 0.00049 C17 1 0.668097 0.848639 0.190492 11.00000 0.02191 0.01446 = 0.01815 -0.00409 -0.00607 0.00063 P1 7 0.812560 0.935827 0.281686 11.00000 0.01755 0.01492 = 0.01488 -0.00303 -0.00281 -0.00088 C18 1 0.739511 1.074516 0.252131 11.00000 0.02558 0.01459 = 0.02268 -0.00144 -0.00465 -0.00099 AFIX 23 H18A 2 0.780369 1.142678 0.264467 11.00000 -1.20000 H18B 2 0.756678 1.082812 0.212423 11.00000 -1.20000 AFIX 0 C19 1 0.596807 1.083536 0.265755 11.00000 0.02538 0.01649 = 0.03068 -0.00618 -0.00502 0.00117 AFIX 23 H19A 2 0.555789 1.010404 0.258126 11.00000 -1.20000 H19B 2 0.579098 1.088625 0.304692 11.00000 -1.20000 AFIX 0 C20 1 0.541640 1.193100 0.233027 11.00000 0.03619 0.02579 = 0.03991 -0.00557 -0.01237 0.01026 AFIX 23 H20A 2 0.587941 1.264979 0.238743 11.00000 -1.20000 H20B 2 0.555680 1.184880 0.194269 11.00000 -1.20000 AFIX 0 C21 1 0.401225 1.212693 0.246991 11.00000 0.03225 0.03071 = 0.11439 -0.01144 -0.02626 0.00733 AFIX 33 H21A 2 0.372422 1.284620 0.224380 11.00000 -1.50000 H21B 2 0.354142 1.142952 0.240537 11.00000 -1.50000 H21C 2 0.386447 1.223159 0.285072 11.00000 -1.50000 AFIX 0 C22 1 0.981966 0.962806 0.266676 11.00000 0.01835 0.02523 = 0.02030 -0.00561 -0.00349 -0.00195 AFIX 23 H22A 2 1.003146 1.039740 0.278306 11.00000 -1.20000 H22B 2 1.029687 0.898132 0.287403 11.00000 -1.20000 AFIX 0 C23 1 1.022672 0.967393 0.206478 11.00000 0.02273 0.04278 = 0.02001 -0.00722 -0.00159 -0.00352 AFIX 23 H23A 2 1.009650 0.887502 0.195926 11.00000 -1.20000 H23B 2 0.967782 1.025538 0.185690 11.00000 -1.20000 AFIX 0 C24 1 1.160564 1.003132 0.191422 11.00000 0.02790 0.04305 = 0.02678 -0.01111 0.00324 -0.00751 AFIX 23 H24A 2 1.177697 1.012676 0.151690 11.00000 -1.20000 H24B 2 1.174525 1.081703 0.203114 11.00000 -1.20000 AFIX 0 C25 1 1.251625 0.913405 0.216369 11.00000 0.02797 0.06366 = 0.04875 -0.01383 -0.00306 0.00781 AFIX 33 H25A 2 1.338475 0.940693 0.205415 11.00000 -1.50000 H25B 2 1.236489 0.904849 0.255752 11.00000 -1.50000 H25C 2 1.239662 0.835797 0.204309 11.00000 -1.50000 AFIX 0 C26 1 0.784602 0.933372 0.354678 11.00000 0.02551 0.01818 = 0.01598 -0.00406 -0.00235 -0.00154 AFIX 23 H26A 2 0.692196 0.939126 0.364049 11.00000 -1.20000 H26B 2 0.813776 0.854883 0.372679 11.00000 -1.20000 AFIX 0 C27 1 0.849370 1.032762 0.377658 11.00000 0.03080 0.02005 = 0.01921 -0.00598 -0.00119 -0.00464 AFIX 23 H27A 2 0.942162 1.026348 0.369553 11.00000 -1.20000 H27B 2 0.821414 1.111806 0.359761 11.00000 -1.20000 AFIX 0 C28 1 0.819374 1.025711 0.438122 11.00000 0.05208 0.03029 = 0.02038 -0.00892 -0.00093 -0.01083 AFIX 23 H28A 2 0.842380 0.944747 0.455702 11.00000 -1.20000 H28B 2 0.727045 1.036838 0.445926 11.00000 -1.20000 AFIX 0 C29 1 0.888806 1.118873 0.462276 11.00000 0.05391 0.03038 = 0.03009 -0.01624 -0.00917 -0.00128 AFIX 33 H29A 2 0.865857 1.110073 0.501261 11.00000 -1.50000 H29B 2 0.980373 1.107249 0.455464 11.00000 -1.50000 H29C 2 0.864974 1.199391 0.445683 11.00000 -1.50000 AFIX 0 B1' 3 1.318113 0.364138 0.513026 11.00000 0.02223 0.01744 = 0.01623 -0.00197 -0.00609 0.00218 F1' 6 1.386764 0.354759 0.464727 11.00000 0.03840 0.03508 = 0.01694 -0.00557 -0.00340 0.01640 F2' 6 1.232978 0.272728 0.526652 11.00000 0.03173 0.01946 = 0.03631 0.00234 -0.01772 -0.00388 N1' 4 1.407979 0.361049 0.559750 11.00000 0.01839 0.01750 = 0.01801 -0.00305 -0.00508 0.00110 N2' 4 1.417913 0.446870 0.588404 11.00000 0.02265 0.02046 = 0.02028 -0.00480 -0.00741 0.00068 N3' 4 1.251112 0.489769 0.507994 11.00000 0.01886 0.01716 = 0.01485 -0.00281 -0.00448 0.00022 N4' 4 1.270637 0.573416 0.537126 11.00000 0.02104 0.01900 = 0.01775 -0.00433 -0.00481 0.00116 N5' 4 1.377094 0.716409 0.633068 11.00000 0.05250 0.03353 = 0.03987 -0.01737 -0.02053 0.00815 O1' 5 1.697555 -0.041811 0.627242 11.00000 0.04792 0.02965 = 0.04193 -0.00721 -0.02326 0.01706 C1' 1 1.350100 0.547077 0.575904 11.00000 0.02429 0.01934 = 0.01909 -0.00465 -0.00728 0.00090 C2' 1 1.365790 0.641363 0.607936 11.00000 0.03135 0.02460 = 0.02699 -0.00601 -0.01343 0.00476 C3' 1 1.480751 0.256152 0.575933 11.00000 0.01805 0.01945 = 0.01962 -0.00113 -0.00560 0.00126 C4' 1 1.510007 0.172876 0.540876 11.00000 0.02805 0.02600 = 0.02055 -0.00428 -0.00621 0.00776 AFIX 43 H4' 2 1.481153 0.185632 0.505780 11.00000 -1.20000 AFIX 0 C5' 1 1.581306 0.070921 0.556865 11.00000 0.02989 0.02681 = 0.02393 -0.00499 -0.00528 0.00912 AFIX 43 H5' 2 1.600062 0.013750 0.532909 11.00000 -1.20000 AFIX 0 C6' 1 1.625157 0.052801 0.608070 11.00000 0.02548 0.02237 = 0.03101 -0.00018 -0.01096 0.00502 C7' 1 1.592675 0.135510 0.643562 11.00000 0.04073 0.02569 = 0.02680 -0.00324 -0.01852 0.00441 AFIX 43 H7' 2 1.620673 0.122534 0.678809 11.00000 -1.20000 AFIX 0 C8' 1 1.520603 0.235529 0.628038 11.00000 0.03364 0.02158 = 0.02330 -0.00496 -0.01184 0.00204 AFIX 43 H8' 2 1.497980 0.290450 0.652688 11.00000 -1.20000 AFIX 0 C9' 1 1.712804 -0.139550 0.596478 11.00000 0.05382 0.03343 = 0.04069 -0.00632 -0.01295 0.02264 AFIX 33 H9'1 2 1.766771 -0.201613 0.614555 11.00000 -1.50000 H9'2 2 1.629733 -0.173366 0.593499 11.00000 -1.50000 H9'3 2 1.752338 -0.110520 0.560340 11.00000 -1.50000 AFIX 0 C10' 1 1.168255 0.525064 0.466722 11.00000 0.01778 0.01841 = 0.01401 -0.00255 -0.00435 0.00359 C11' 1 1.096244 0.439039 0.448586 11.00000 0.02059 0.01746 = 0.01718 -0.00172 -0.00349 0.00189 AFIX 43 H11' 2 1.104046 0.356669 0.462862 11.00000 -1.20000 AFIX 0 C12' 1 1.013121 0.474874 0.409507 11.00000 0.01825 0.01987 = 0.01658 -0.00402 -0.00413 0.00210 AFIX 43 H12' 2 0.963886 0.416259 0.397374 11.00000 -1.20000 AFIX 0 C13' 1 1.000439 0.595622 0.387641 11.00000 0.02076 0.02257 = 0.01601 -0.00388 -0.00501 0.00647 C14' 1 1.074286 0.680462 0.406541 11.00000 0.03326 0.01755 = 0.02326 -0.00254 -0.01121 0.00518 AFIX 43 H14' 2 1.066666 0.762937 0.392413 11.00000 -1.20000 AFIX 0 C15' 1 1.157831 0.645963 0.445340 11.00000 0.02902 0.01859 = 0.02049 -0.00352 -0.00860 0.00112 AFIX 43 H15' 2 1.207772 0.704232 0.457342 11.00000 -1.20000 AFIX 0 C16' 1 0.917498 0.633799 0.346495 11.00000 0.02498 0.02090 = 0.01944 -0.00451 -0.00665 0.00482 C17' 1 0.854004 0.676712 0.310191 11.00000 0.02442 0.01720 = 0.01808 -0.00425 -0.00577 0.00194 P1' 7 0.713059 0.583407 0.222167 11.00000 0.01583 0.01311 = 0.01636 -0.00276 -0.00276 0.00120 C18' 1 0.814547 0.454637 0.242435 11.00000 0.01764 0.01433 = 0.02274 -0.00194 -0.00254 0.00237 AFIX 23 H18C 2 0.812552 0.441143 0.282290 11.00000 -1.20000 H18D 2 0.779231 0.382500 0.231115 11.00000 -1.20000 AFIX 0 C19' 1 0.952463 0.468366 0.218908 11.00000 0.01972 0.02763 = 0.02903 0.00112 0.00264 0.00254 AFIX 23 H19C 2 0.992158 0.532467 0.234647 11.00000 -1.20000 H19D 2 0.954395 0.493617 0.179463 11.00000 -1.20000 AFIX 0 C20' 1 1.030219 0.352558 0.229716 11.00000 0.02080 0.03214 = 0.02994 -0.01149 -0.00322 0.00754 AFIX 23 H20C 2 0.991485 0.289187 0.213161 11.00000 -1.20000 H20D 2 1.116778 0.366415 0.211882 11.00000 -1.20000 AFIX 0 C21' 1 1.039460 0.307985 0.289236 11.00000 0.02820 0.03053 = 0.03498 -0.00510 -0.00947 0.00534 AFIX 33 H21D 2 1.090232 0.234029 0.293152 11.00000 -1.50000 H21E 2 1.079773 0.369247 0.305834 11.00000 -1.50000 H21F 2 0.954334 0.291929 0.307115 11.00000 -1.50000 AFIX 0 C22' 1 0.709270 0.587360 0.149402 11.00000 0.02560 0.01513 = 0.01822 -0.00358 -0.00483 -0.00001 AFIX 23 H22C 2 0.661657 0.660072 0.135436 11.00000 -1.20000 H22D 2 0.797239 0.596115 0.132573 11.00000 -1.20000 AFIX 0 C23' 1 0.650811 0.479069 0.130611 11.00000 0.03165 0.01845 = 0.02227 -0.00702 -0.00202 -0.00368 AFIX 23 H23C 2 0.695291 0.405182 0.145492 11.00000 -1.20000 H23D 2 0.560893 0.472497 0.145086 11.00000 -1.20000 AFIX 0 C24' 1 0.658496 0.487941 0.069526 11.00000 0.04881 0.02257 = 0.02418 -0.00694 -0.00906 -0.00519 AFIX 23 H24C 2 0.748720 0.489930 0.055371 11.00000 -1.20000 H24D 2 0.618718 0.564438 0.054644 11.00000 -1.20000 AFIX 0 C25' 1 0.594360 0.385069 0.049745 11.00000 0.05018 0.02729 = 0.03742 -0.01535 -0.01448 -0.00208 AFIX 33 H25D 2 0.602784 0.396288 0.010212 11.00000 -1.50000 H25E 2 0.634549 0.309018 0.063501 11.00000 -1.50000 H25F 2 0.504413 0.383603 0.062773 11.00000 -1.50000 AFIX 0 C26' 1 0.557731 0.531759 0.252663 11.00000 0.01643 0.01838 = 0.02554 -0.00445 0.00038 0.00053 AFIX 23 H26C 2 0.541306 0.453366 0.241296 11.00000 -1.20000 H26D 2 0.560151 0.518421 0.292350 11.00000 -1.20000 AFIX 0 C27' 1 0.446999 0.616342 0.238754 11.00000 0.01880 0.02474 = 0.03591 -0.00736 -0.00447 0.00467 AFIX 23 H27C 2 0.456608 0.691379 0.254158 11.00000 -1.20000 H27D 2 0.448911 0.637246 0.199072 11.00000 -1.20000 AFIX 0 C28' 1 0.319539 0.560060 0.260479 11.00000 0.01764 0.03349 = 0.06296 -0.01504 -0.00406 0.00052 AFIX 23 H28C 2 0.251570 0.619508 0.251878 11.00000 -1.20000 H28D 2 0.306098 0.490649 0.241628 11.00000 -1.20000 AFIX 0 C29' 1 0.307947 0.518747 0.320019 11.00000 0.04101 0.08697 = 0.05893 -0.03164 0.02132 -0.02912 AFIX 33 H29D 2 0.224105 0.483828 0.330965 11.00000 -1.50000 H29E 2 0.373375 0.458167 0.328900 11.00000 -1.50000 H29F 2 0.318771 0.587204 0.339165 11.00000 -1.50000 AFIX 0 HKLF 4 REM b18079_a.res in P-1 REM R1 = 0.0290 for 23146 Fo > 4sig(Fo) and 0.0411 for all 27292 data REM 712 parameters refined using 0 restraints END WGHT 0.0296 0.4198 REM Instructions for potential hydrogen bonds HTAB C4 F1 HTAB C4 F2 HTAB C11 F2 HTAB C4' F1' HTAB C11' F2' REM Highest difference peak 2.240, deepest hole -1.290, 1-sigma level 0.107 Q1 1 0.7529 0.7386 0.2265 11.00000 0.05 2.24 Q2 1 0.7718 0.7788 0.2749 11.00000 0.05 1.53 Q3 1 0.7046 0.7583 0.2817 11.00000 0.05 1.11 Q4 1 0.6798 0.7621 0.2468 11.00000 0.05 1.04 Q5 1 0.7818 0.7167 0.2582 11.00000 0.05 1.04 Q6 1 0.8182 0.7605 0.2201 11.00000 0.05 1.03 Q7 1 0.7377 0.6808 0.2568 11.00000 0.05 1.00 Q8 1 0.8367 0.7766 0.2540 11.00000 0.05 0.91 Q9 1 0.7940 0.8400 0.2463 11.00000 0.05 0.91 Q10 1 0.7149 0.8234 0.1767 11.00000 0.05 0.83 Q11 1 0.6498 0.5432 0.2356 11.00000 0.05 0.79 Q12 1 0.6775 0.7965 0.2110 11.00000 0.05 0.77 Q13 1 0.8366 0.7221 0.2847 11.00000 0.05 0.76 Q14 1 0.8423 0.7931 0.1672 11.00000 0.05 0.73 Q15 1 0.6626 0.5805 0.2519 11.00000 0.05 0.72 Q16 1 1.3253 0.2759 0.6661 11.00000 0.05 0.71 Q17 1 0.8311 0.7452 0.2318 11.00000 0.05 0.71 Q18 1 0.8093 0.7092 0.3212 11.00000 0.05 0.71 Q19 1 0.2111 0.6412 0.2725 11.00000 0.05 0.71 Q20 1 0.7556 0.6556 0.2219 11.00000 0.05 0.70 ; _shelx_res_checksum 27842 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 Pt1 Pt 0.76059(2) 0.76193(2) 0.25040(2) 0.01410(2) Uani 1 1 d . . B1 B 0.18788(15) 1.13888(14) -0.01026(6) 0.0167(3) Uani 1 1 d . . F1 F 0.13063(8) 1.15974(8) 0.03885(3) 0.02245(18) Uani 1 1 d . . F2 F 0.27330(8) 1.22759(8) -0.03119(4) 0.02176(17) Uani 1 1 d . . N1 N 0.08489(11) 1.13209(10) -0.05125(4) 0.0167(2) Uani 1 1 d . . N2 N 0.06984(12) 1.04062(11) -0.07630(5) 0.0185(2) Uani 1 1 d . . N3 N 0.25590(11) 1.01316(10) -0.00317(4) 0.0150(2) Uani 1 1 d . . N4 N 0.23361(11) 0.92606(10) -0.02986(4) 0.0169(2) Uani 1 1 d . . N5 N 0.11593(15) 0.76415(13) -0.11575(6) 0.0309(3) Uani 1 1 d . . O1 O -0.23097(11) 1.52045(10) -0.11240(4) 0.0260(2) Uani 1 1 d . . C1 C 0.14483(14) 0.94467(13) -0.06499(5) 0.0182(3) Uani 1 1 d . . C2 C 0.12710(15) 0.84460(14) -0.09353(6) 0.0220(3) Uani 1 1 d . . C3 C 0.00215(13) 1.23121(12) -0.06471(5) 0.0170(2) Uani 1 1 d . . C4 C 0.01609(16) 1.33813(14) -0.04423(6) 0.0262(3) Uani 1 1 d . . H4 H 0.078790 1.343668 -0.019977 0.031 Uiso 1 1 calc R U C5 C -0.06069(16) 1.43694(14) -0.05887(6) 0.0264(3) Uani 1 1 d . . H5 H -0.050560 1.509416 -0.044579 0.032 Uiso 1 1 calc R U C6 C -0.15246(13) 1.42934(13) -0.09453(5) 0.0191(3) Uani 1 1 d . . C7 C -0.16668(15) 1.32215(13) -0.11452(6) 0.0244(3) Uani 1 1 d . . H7 H -0.229743 1.316331 -0.138574 0.029 Uiso 1 1 calc R U C8 C -0.09094(14) 1.22437(13) -0.10003(6) 0.0221(3) Uani 1 1 d . . H8 H -0.102020 1.151818 -0.114129 0.027 Uiso 1 1 calc R U C9 C -0.21533(17) 1.63377(15) -0.09427(7) 0.0292(3) Uani 1 1 d . . H9A H -0.277049 1.691646 -0.109838 0.044 Uiso 1 1 calc R U H9B H -0.228824 1.624004 -0.054815 0.044 Uiso 1 1 calc R U H9C H -0.129426 1.663135 -0.105748 0.044 Uiso 1 1 calc R U C10 C 0.34656(13) 0.98521(12) 0.03541(5) 0.0156(2) Uani 1 1 d . . C11 C 0.39688(14) 1.07594(12) 0.05945(5) 0.0187(3) Uani 1 1 d . . H11 H 0.371970 1.157088 0.049650 0.022 Uiso 1 1 calc R U C12 C 0.48332(14) 1.04702(12) 0.09767(5) 0.0187(3) Uani 1 1 d . . H12 H 0.517616 1.109243 0.113634 0.022 Uiso 1 1 calc R U C13 C 0.52127(13) 0.92796(12) 0.11331(5) 0.0163(2) Uani 1 1 d . . C14 C 0.47059(14) 0.83881(13) 0.08777(6) 0.0207(3) Uani 1 1 d . . H14 H 0.495686 0.757587 0.097192 0.025 Uiso 1 1 calc R U C15 C 0.38512(14) 0.86664(12) 0.04930(5) 0.0193(3) Uani 1 1 d . . H15 H 0.352742 0.805021 0.032357 0.023 Uiso 1 1 calc R U C16 C 0.60529(14) 0.89400(12) 0.15424(5) 0.0181(3) Uani 1 1 d . . C17 C 0.66810(14) 0.84864(12) 0.19049(5) 0.0177(3) Uani 1 1 d . . P1 P 0.81256(3) 0.93583(3) 0.28169(2) 0.01560(6) Uani 1 1 d . . C18 C 0.73951(14) 1.07452(12) 0.25213(6) 0.0209(3) Uani 1 1 d . . H18A H 0.780369 1.142678 0.264467 0.025 Uiso 1 1 calc R U H18B H 0.756678 1.082812 0.212423 0.025 Uiso 1 1 calc R U C19 C 0.59681(15) 1.08354(13) 0.26576(6) 0.0238(3) Uani 1 1 d . . H19A H 0.555789 1.010404 0.258126 0.029 Uiso 1 1 calc R U H19B H 0.579098 1.088625 0.304692 0.029 Uiso 1 1 calc R U C20 C 0.54164(17) 1.19310(15) 0.23303(7) 0.0335(4) Uani 1 1 d . . H20A H 0.587941 1.264979 0.238743 0.040 Uiso 1 1 calc R U H20B H 0.555680 1.184880 0.194269 0.040 Uiso 1 1 calc R U C21 C 0.40123(19) 1.21269(19) 0.24699(11) 0.0579(7) Uani 1 1 d . . H21A H 0.372422 1.284620 0.224380 0.087 Uiso 1 1 calc R U H21B H 0.354142 1.142952 0.240537 0.087 Uiso 1 1 calc R U H21C H 0.386447 1.223159 0.285072 0.087 Uiso 1 1 calc R U C22 C 0.98197(14) 0.96281(14) 0.26668(5) 0.0209(3) Uani 1 1 d . . H22A H 1.003146 1.039740 0.278306 0.025 Uiso 1 1 calc R U H22B H 1.029687 0.898132 0.287403 0.025 Uiso 1 1 calc R U C23 C 1.02267(15) 0.96739(16) 0.20648(6) 0.0282(3) Uani 1 1 d . . H23A H 1.009650 0.887502 0.195926 0.034 Uiso 1 1 calc R U H23B H 0.967782 1.025538 0.185690 0.034 Uiso 1 1 calc R U C24 C 1.16056(16) 1.00313(17) 0.19142(7) 0.0322(4) Uani 1 1 d . . H24A H 1.177697 1.012676 0.151690 0.039 Uiso 1 1 calc R U H24B H 1.174525 1.081703 0.203114 0.039 Uiso 1 1 calc R U C25 C 1.25163(18) 0.9134(2) 0.21637(8) 0.0464(5) Uani 1 1 d . . H25A H 1.338475 0.940693 0.205415 0.070 Uiso 1 1 calc R U H25B H 1.236489 0.904849 0.255752 0.070 Uiso 1 1 calc R U H25C H 1.239662 0.835797 0.204309 0.070 Uiso 1 1 calc R U C26 C 0.78460(15) 0.93337(13) 0.35468(5) 0.0197(3) Uani 1 1 d . . H26A H 0.692196 0.939126 0.364049 0.024 Uiso 1 1 calc R U H26B H 0.813776 0.854883 0.372679 0.024 Uiso 1 1 calc R U C27 C 0.84937(16) 1.03276(13) 0.37766(6) 0.0230(3) Uani 1 1 d . . H27A H 0.942162 1.026348 0.369553 0.028 Uiso 1 1 calc R U H27B H 0.821414 1.111806 0.359761 0.028 Uiso 1 1 calc R U C28 C 0.8194(2) 1.02571(16) 0.43812(6) 0.0337(4) Uani 1 1 d . . H28A H 0.842380 0.944747 0.455702 0.040 Uiso 1 1 calc R U H28B H 0.727045 1.036838 0.445926 0.040 Uiso 1 1 calc R U C29 C 0.8888(2) 1.11887(16) 0.46228(7) 0.0366(4) Uani 1 1 d . . H29A H 0.865857 1.110073 0.501261 0.055 Uiso 1 1 calc R U H29B H 0.980373 1.107249 0.455464 0.055 Uiso 1 1 calc R U H29C H 0.864974 1.199391 0.445683 0.055 Uiso 1 1 calc R U B1' B 1.31811(16) 0.36414(14) 0.51303(6) 0.0184(3) Uani 1 1 d . . F1' F 1.38676(10) 0.35476(9) 0.46473(3) 0.0301(2) Uani 1 1 d . . F2' F 1.23298(9) 0.27273(8) 0.52665(4) 0.0288(2) Uani 1 1 d . . N1' N 1.40798(11) 0.36105(11) 0.55975(5) 0.0177(2) Uani 1 1 d . . N2' N 1.41791(12) 0.44687(11) 0.58840(5) 0.0206(2) Uani 1 1 d . . N3' N 1.25111(11) 0.48977(10) 0.50799(4) 0.0167(2) Uani 1 1 d . . N4' N 1.27064(12) 0.57342(11) 0.53713(5) 0.0189(2) Uani 1 1 d . . N5' N 1.37709(17) 0.71641(14) 0.63307(6) 0.0399(4) Uani 1 1 d . . O1' O 1.69755(13) -0.04181(11) 0.62724(5) 0.0387(3) Uani 1 1 d . . C1' C 1.35010(14) 0.54708(13) 0.57590(6) 0.0204(3) Uani 1 1 d . . C2' C 1.36579(16) 0.64136(14) 0.60794(6) 0.0268(3) Uani 1 1 d . . C3' C 1.48075(14) 0.25615(13) 0.57593(5) 0.0190(3) Uani 1 1 d . . C4' C 1.51001(15) 0.17288(14) 0.54088(6) 0.0246(3) Uani 1 1 d . . H4' H 1.481153 0.185632 0.505780 0.030 Uiso 1 1 calc R U C5' C 1.58131(16) 0.07092(15) 0.55686(6) 0.0267(3) Uani 1 1 d . . H5' H 1.600062 0.013750 0.532909 0.032 Uiso 1 1 calc R U C6' C 1.62516(15) 0.05280(14) 0.60807(6) 0.0262(3) Uani 1 1 d . . C7' C 1.59268(17) 0.13551(14) 0.64356(6) 0.0303(4) Uani 1 1 d . . H7' H 1.620673 0.122534 0.678809 0.036 Uiso 1 1 calc R U C8' C 1.52060(16) 0.23553(14) 0.62804(6) 0.0255(3) Uani 1 1 d . . H8' H 1.497980 0.290450 0.652688 0.031 Uiso 1 1 calc R U C9' C 1.7128(2) -0.13955(17) 0.59648(8) 0.0423(5) Uani 1 1 d . . H9'1 H 1.766771 -0.201613 0.614555 0.064 Uiso 1 1 calc R U H9'2 H 1.629733 -0.173366 0.593499 0.064 Uiso 1 1 calc R U H9'3 H 1.752338 -0.110520 0.560340 0.064 Uiso 1 1 calc R U C10' C 1.16826(13) 0.52506(12) 0.46672(5) 0.0166(2) Uani 1 1 d . . C11' C 1.09624(14) 0.43904(13) 0.44859(5) 0.0184(3) Uani 1 1 d . . H11' H 1.104046 0.356669 0.462862 0.022 Uiso 1 1 calc R U C12' C 1.01312(13) 0.47487(13) 0.40951(5) 0.0180(3) Uani 1 1 d . . H12' H 0.963886 0.416259 0.397374 0.022 Uiso 1 1 calc R U C13' C 1.00044(14) 0.59562(13) 0.38764(5) 0.0196(3) Uani 1 1 d . . C14' C 1.07429(15) 0.68046(13) 0.40654(6) 0.0243(3) Uani 1 1 d . . H14' H 1.066666 0.762937 0.392413 0.029 Uiso 1 1 calc R U C15' C 1.15783(15) 0.64596(13) 0.44534(6) 0.0223(3) Uani 1 1 d . . H15' H 1.207772 0.704232 0.457342 0.027 Uiso 1 1 calc R U C16' C 0.91750(15) 0.63380(13) 0.34649(6) 0.0214(3) Uani 1 1 d . . C17' C 0.85400(14) 0.67671(12) 0.31019(5) 0.0195(3) Uani 1 1 d . . P1' P 0.71306(3) 0.58341(3) 0.22217(2) 0.01497(6) Uani 1 1 d . . C18' C 0.81455(13) 0.45464(12) 0.24244(6) 0.0183(3) Uani 1 1 d . . H18C H 0.812552 0.441143 0.282290 0.022 Uiso 1 1 calc R U H18D H 0.779231 0.382500 0.231115 0.022 Uiso 1 1 calc R U C19' C 0.95246(14) 0.46837(14) 0.21891(6) 0.0263(3) Uani 1 1 d . . H19C H 0.992158 0.532467 0.234647 0.032 Uiso 1 1 calc R U H19D H 0.954395 0.493617 0.179463 0.032 Uiso 1 1 calc R U C20' C 1.03022(15) 0.35256(15) 0.22972(6) 0.0270(3) Uani 1 1 d . . H20C H 0.991485 0.289187 0.213161 0.032 Uiso 1 1 calc R U H20D H 1.116778 0.366415 0.211882 0.032 Uiso 1 1 calc R U C21' C 1.03946(17) 0.30799(15) 0.28924(7) 0.0309(3) Uani 1 1 d . . H21D H 1.090232 0.234029 0.293152 0.046 Uiso 1 1 calc R U H21E H 1.079773 0.369247 0.305834 0.046 Uiso 1 1 calc R U H21F H 0.954334 0.291929 0.307115 0.046 Uiso 1 1 calc R U C22' C 0.70927(15) 0.58736(12) 0.14940(5) 0.0194(3) Uani 1 1 d . . H22C H 0.661657 0.660072 0.135436 0.023 Uiso 1 1 calc R U H22D H 0.797239 0.596115 0.132573 0.023 Uiso 1 1 calc R U C23' C 0.65081(16) 0.47907(13) 0.13061(6) 0.0237(3) Uani 1 1 d . . H23C H 0.695291 0.405182 0.145492 0.028 Uiso 1 1 calc R U H23D H 0.560893 0.472497 0.145086 0.028 Uiso 1 1 calc R U C24' C 0.65850(19) 0.48794(15) 0.06953(6) 0.0311(4) Uani 1 1 d . . H24C H 0.748720 0.489930 0.055371 0.037 Uiso 1 1 calc R U H24D H 0.618718 0.564438 0.054644 0.037 Uiso 1 1 calc R U C25' C 0.5944(2) 0.38507(16) 0.04974(7) 0.0366(4) Uani 1 1 d . . H25D H 0.602784 0.396288 0.010212 0.055 Uiso 1 1 calc R U H25E H 0.634549 0.309018 0.063501 0.055 Uiso 1 1 calc R U H25F H 0.504413 0.383603 0.062773 0.055 Uiso 1 1 calc R U C26' C 0.55773(13) 0.53176(13) 0.25266(6) 0.0201(3) Uani 1 1 d . . H26C H 0.541306 0.453366 0.241296 0.024 Uiso 1 1 calc R U H26D H 0.560151 0.518421 0.292350 0.024 Uiso 1 1 calc R U C27' C 0.44700(14) 0.61634(14) 0.23875(7) 0.0261(3) Uani 1 1 d . . H27C H 0.456608 0.691379 0.254158 0.031 Uiso 1 1 calc R U H27D H 0.448911 0.637246 0.199072 0.031 Uiso 1 1 calc R U C28' C 0.31954(16) 0.56006(17) 0.26048(8) 0.0372(4) Uani 1 1 d . . H28C H 0.251570 0.619508 0.251878 0.045 Uiso 1 1 calc R U H28D H 0.306098 0.490649 0.241628 0.045 Uiso 1 1 calc R U C29' C 0.3079(2) 0.5187(2) 0.32002(9) 0.0614(7) Uani 1 1 d . . H29D H 0.224105 0.483828 0.330965 0.092 Uiso 1 1 calc R U H29E H 0.373375 0.458167 0.328900 0.092 Uiso 1 1 calc R U H29F H 0.318771 0.587204 0.339165 0.092 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 0.01622(3) 0.01294(2) 0.01384(2) -0.00221(2) -0.00498(2) 0.00106(2) B1 0.0169(7) 0.0168(7) 0.0176(6) -0.0044(5) -0.0047(5) 0.0027(6) F1 0.0236(4) 0.0268(4) 0.0190(4) -0.0097(3) -0.0046(3) 0.0067(4) F2 0.0209(4) 0.0170(4) 0.0275(4) -0.0003(3) -0.0073(3) -0.0010(3) N1 0.0175(6) 0.0172(5) 0.0166(5) -0.0049(4) -0.0040(4) 0.0020(4) N2 0.0204(6) 0.0179(5) 0.0184(5) -0.0053(4) -0.0049(4) 0.0029(5) N3 0.0156(5) 0.0153(5) 0.0143(5) -0.0022(4) -0.0028(4) 0.0011(4) N4 0.0178(6) 0.0170(5) 0.0169(5) -0.0046(4) -0.0030(4) 0.0000(4) N5 0.0349(8) 0.0286(7) 0.0337(7) -0.0143(6) -0.0125(6) 0.0057(6) O1 0.0269(6) 0.0217(5) 0.0318(6) -0.0073(4) -0.0119(5) 0.0089(5) C1 0.0195(7) 0.0183(6) 0.0181(6) -0.0050(5) -0.0051(5) 0.0016(5) C2 0.0222(7) 0.0224(7) 0.0229(7) -0.0054(5) -0.0085(5) 0.0050(6) C3 0.0163(6) 0.0173(6) 0.0178(6) -0.0034(5) -0.0031(5) 0.0026(5) C4 0.0275(8) 0.0250(7) 0.0303(7) -0.0123(6) -0.0143(6) 0.0087(6) C5 0.0284(8) 0.0231(7) 0.0318(8) -0.0125(6) -0.0133(6) 0.0085(6) C6 0.0169(6) 0.0212(7) 0.0195(6) -0.0034(5) -0.0025(5) 0.0037(5) C7 0.0237(7) 0.0230(7) 0.0293(7) -0.0078(6) -0.0130(6) 0.0047(6) C8 0.0230(7) 0.0218(7) 0.0237(7) -0.0068(5) -0.0089(5) 0.0020(6) C9 0.0335(9) 0.0225(7) 0.0337(8) -0.0083(6) -0.0088(7) 0.0087(7) C10 0.0154(6) 0.0169(6) 0.0147(5) -0.0021(4) -0.0029(4) 0.0006(5) C11 0.0225(7) 0.0140(6) 0.0205(6) -0.0023(5) -0.0070(5) 0.0033(5) C12 0.0210(7) 0.0165(6) 0.0201(6) -0.0045(5) -0.0071(5) 0.0015(5) C13 0.0172(6) 0.0171(6) 0.0149(5) -0.0021(4) -0.0032(5) 0.0017(5) C14 0.0256(7) 0.0155(6) 0.0221(6) -0.0026(5) -0.0084(5) 0.0034(6) C15 0.0240(7) 0.0152(6) 0.0199(6) -0.0033(5) -0.0082(5) 0.0010(5) C16 0.0217(7) 0.0162(6) 0.0171(6) -0.0025(5) -0.0052(5) 0.0005(5) C17 0.0219(7) 0.0145(6) 0.0182(6) -0.0041(5) -0.0061(5) 0.0006(5) P1 0.01755(16) 0.01492(15) 0.01488(14) -0.00303(11) -0.00281(12) -0.00088(13) C18 0.0256(7) 0.0146(6) 0.0227(6) -0.0014(5) -0.0047(5) -0.0010(6) C19 0.0254(8) 0.0165(6) 0.0307(7) -0.0062(5) -0.0050(6) 0.0012(6) C20 0.0362(10) 0.0258(8) 0.0399(9) -0.0056(7) -0.0124(7) 0.0103(7) C21 0.0322(11) 0.0307(10) 0.114(2) -0.0114(12) -0.0263(12) 0.0073(9) C22 0.0183(7) 0.0252(7) 0.0203(6) -0.0056(5) -0.0035(5) -0.0019(6) C23 0.0227(8) 0.0428(9) 0.0200(7) -0.0072(6) -0.0016(6) -0.0035(7) C24 0.0279(9) 0.0430(10) 0.0268(8) -0.0111(7) 0.0032(6) -0.0075(8) C25 0.0280(10) 0.0637(14) 0.0488(12) -0.0138(10) -0.0031(8) 0.0078(10) C26 0.0255(7) 0.0182(6) 0.0160(6) -0.0041(5) -0.0024(5) -0.0015(6) C27 0.0308(8) 0.0200(7) 0.0192(6) -0.0060(5) -0.0012(6) -0.0046(6) C28 0.0521(11) 0.0303(9) 0.0204(7) -0.0089(6) -0.0009(7) -0.0108(8) C29 0.0539(12) 0.0304(9) 0.0301(8) -0.0162(7) -0.0092(8) -0.0013(8) B1' 0.0222(8) 0.0174(7) 0.0162(6) -0.0020(5) -0.0061(5) 0.0022(6) F1' 0.0384(6) 0.0351(5) 0.0169(4) -0.0056(4) -0.0034(4) 0.0164(4) F2' 0.0317(5) 0.0195(4) 0.0363(5) 0.0023(4) -0.0177(4) -0.0039(4) N1' 0.0184(6) 0.0175(5) 0.0180(5) -0.0031(4) -0.0051(4) 0.0011(5) N2' 0.0227(6) 0.0205(6) 0.0203(5) -0.0048(4) -0.0074(5) 0.0007(5) N3' 0.0189(6) 0.0172(5) 0.0148(5) -0.0028(4) -0.0045(4) 0.0002(4) N4' 0.0210(6) 0.0190(6) 0.0177(5) -0.0043(4) -0.0048(4) 0.0012(5) N5' 0.0525(10) 0.0335(8) 0.0399(8) -0.0174(7) -0.0205(7) 0.0081(7) O1' 0.0479(8) 0.0297(6) 0.0419(7) -0.0072(5) -0.0233(6) 0.0171(6) C1' 0.0243(7) 0.0193(6) 0.0191(6) -0.0047(5) -0.0073(5) 0.0009(6) C2' 0.0314(8) 0.0246(7) 0.0270(7) -0.0060(6) -0.0134(6) 0.0048(7) C3' 0.0180(7) 0.0194(6) 0.0196(6) -0.0011(5) -0.0056(5) 0.0013(5) C4' 0.0280(8) 0.0260(7) 0.0205(6) -0.0043(5) -0.0062(6) 0.0078(6) C5' 0.0299(8) 0.0268(8) 0.0239(7) -0.0050(6) -0.0053(6) 0.0091(7) C6' 0.0255(8) 0.0224(7) 0.0310(8) -0.0002(6) -0.0110(6) 0.0050(6) C7' 0.0407(10) 0.0257(8) 0.0268(7) -0.0032(6) -0.0185(7) 0.0044(7) C8' 0.0336(9) 0.0216(7) 0.0233(7) -0.0050(5) -0.0118(6) 0.0020(6) C9' 0.0538(13) 0.0334(10) 0.0407(10) -0.0063(8) -0.0129(9) 0.0226(9) C10' 0.0178(6) 0.0184(6) 0.0140(5) -0.0025(4) -0.0044(5) 0.0036(5) C11' 0.0206(7) 0.0175(6) 0.0172(6) -0.0017(5) -0.0035(5) 0.0019(5) C12' 0.0182(6) 0.0199(6) 0.0166(6) -0.0040(5) -0.0041(5) 0.0021(5) C13' 0.0208(7) 0.0226(7) 0.0160(6) -0.0039(5) -0.0050(5) 0.0065(6) C14' 0.0333(8) 0.0176(6) 0.0233(7) -0.0025(5) -0.0112(6) 0.0052(6) C15' 0.0290(8) 0.0186(6) 0.0205(6) -0.0035(5) -0.0086(6) 0.0011(6) C16' 0.0250(7) 0.0209(7) 0.0194(6) -0.0045(5) -0.0066(5) 0.0048(6) C17' 0.0244(7) 0.0172(6) 0.0181(6) -0.0042(5) -0.0058(5) 0.0019(5) P1' 0.01583(16) 0.01311(15) 0.01636(14) -0.00276(11) -0.00276(12) 0.00120(13) C18' 0.0176(6) 0.0143(6) 0.0227(6) -0.0019(5) -0.0025(5) 0.0024(5) C19' 0.0197(7) 0.0276(8) 0.0290(7) 0.0011(6) 0.0026(6) 0.0025(6) C20' 0.0208(7) 0.0321(8) 0.0299(8) -0.0115(6) -0.0032(6) 0.0075(6) C21' 0.0282(8) 0.0305(8) 0.0350(8) -0.0051(7) -0.0095(7) 0.0053(7) C22' 0.0256(7) 0.0151(6) 0.0182(6) -0.0036(5) -0.0048(5) 0.0000(5) C23' 0.0316(8) 0.0184(7) 0.0223(7) -0.0070(5) -0.0020(6) -0.0037(6) C24' 0.0488(11) 0.0226(7) 0.0242(7) -0.0069(6) -0.0091(7) -0.0052(7) C25' 0.0502(12) 0.0273(8) 0.0374(9) -0.0153(7) -0.0145(8) -0.0021(8) C26' 0.0164(6) 0.0184(6) 0.0255(7) -0.0045(5) 0.0004(5) 0.0005(5) C27' 0.0188(7) 0.0247(7) 0.0359(8) -0.0074(6) -0.0045(6) 0.0047(6) C28' 0.0176(8) 0.0335(9) 0.0630(12) -0.0150(8) -0.0041(8) 0.0005(7) C29' 0.0410(12) 0.0870(19) 0.0589(14) -0.0316(13) 0.0213(10) -0.0291(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C17' Pt1 C17 179.45(6) C17' Pt1 P1' 91.69(4) C17 Pt1 P1' 88.79(4) C17' Pt1 P1 85.80(4) C17 Pt1 P1 93.72(4) P1' Pt1 P1 177.489(11) F1 B1 F2 111.18(12) F1 B1 N3 109.07(11) F2 B1 N3 110.40(12) F1 B1 N1 110.09(12) F2 B1 N1 109.41(11) N3 B1 N1 106.57(11) N2 N1 C3 114.82(11) N2 N1 B1 124.47(11) C3 N1 B1 120.69(11) N1 N2 C1 117.34(12) N4 N3 C10 114.60(11) N4 N3 B1 124.44(11) C10 N3 B1 120.94(11) N3 N4 C1 117.55(12) C6 O1 C9 117.29(12) N4 C1 N2 129.43(13) N4 C1 C2 114.17(12) N2 C1 C2 116.38(12) N5 C2 C1 178.26(17) C4 C3 C8 118.88(13) C4 C3 N1 120.31(12) C8 C3 N1 120.77(12) C5 C4 C3 120.77(14) C5 C4 H4 119.6 C3 C4 H4 119.6 C4 C5 C6 119.81(14) C4 C5 H5 120.1 C6 C5 H5 120.1 O1 C6 C7 115.86(13) O1 C6 C5 124.94(13) C7 C6 C5 119.20(13) C8 C7 C6 121.05(13) C8 C7 H7 119.5 C6 C7 H7 119.5 C7 C8 C3 120.29(13) C7 C8 H8 119.9 C3 C8 H8 119.9 O1 C9 H9A 109.5 O1 C9 H9B 109.5 H9A C9 H9B 109.5 O1 C9 H9C 109.5 H9A C9 H9C 109.5 H9B C9 H9C 109.5 C15 C10 C11 119.84(12) C15 C10 N3 119.75(12) C11 C10 N3 120.41(12) C12 C11 C10 119.73(13) C12 C11 H11 120.1 C10 C11 H11 120.1 C11 C12 C13 121.50(13) C11 C12 H12 119.3 C13 C12 H12 119.3 C12 C13 C14 117.47(12) C12 C13 C16 123.17(12) C14 C13 C16 119.35(12) C15 C14 C13 121.55(13) C15 C14 H14 119.2 C13 C14 H14 119.2 C14 C15 C10 119.88(13) C14 C15 H15 120.1 C10 C15 H15 120.1 C17 C16 C13 170.32(15) C16 C17 Pt1 174.90(12) C18 P1 C22 103.81(7) C18 P1 C26 105.27(7) C22 P1 C26 104.77(7) C18 P1 Pt1 117.09(5) C22 P1 Pt1 109.42(5) C26 P1 Pt1 115.22(5) C19 C18 P1 114.87(10) C19 C18 H18A 108.5 P1 C18 H18A 108.5 C19 C18 H18B 108.5 P1 C18 H18B 108.5 H18A C18 H18B 107.5 C20 C19 C18 110.99(13) C20 C19 H19A 109.4 C18 C19 H19A 109.4 C20 C19 H19B 109.4 C18 C19 H19B 109.4 H19A C19 H19B 108.0 C21 C20 C19 114.08(16) C21 C20 H20A 108.7 C19 C20 H20A 108.7 C21 C20 H20B 108.7 C19 C20 H20B 108.7 H20A C20 H20B 107.6 C20 C21 H21A 109.5 C20 C21 H21B 109.5 H21A C21 H21B 109.5 C20 C21 H21C 109.5 H21A C21 H21C 109.5 H21B C21 H21C 109.5 C23 C22 P1 111.89(10) C23 C22 H22A 109.2 P1 C22 H22A 109.2 C23 C22 H22B 109.2 P1 C22 H22B 109.2 H22A C22 H22B 107.9 C24 C23 C22 113.43(13) C24 C23 H23A 108.9 C22 C23 H23A 108.9 C24 C23 H23B 108.9 C22 C23 H23B 108.9 H23A C23 H23B 107.7 C25 C24 C23 112.87(16) C25 C24 H24A 109.0 C23 C24 H24A 109.0 C25 C24 H24B 109.0 C23 C24 H24B 109.0 H24A C24 H24B 107.8 C24 C25 H25A 109.5 C24 C25 H25B 109.5 H25A C25 H25B 109.5 C24 C25 H25C 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C27 C26 P1 115.57(10) C27 C26 H26A 108.4 P1 C26 H26A 108.4 C27 C26 H26B 108.4 P1 C26 H26B 108.4 H26A C26 H26B 107.4 C28 C27 C26 112.21(13) C28 C27 H27A 109.2 C26 C27 H27A 109.2 C28 C27 H27B 109.2 C26 C27 H27B 109.2 H27A C27 H27B 107.9 C27 C28 C29 113.09(15) C27 C28 H28A 109.0 C29 C28 H28A 109.0 C27 C28 H28B 109.0 C29 C28 H28B 109.0 H28A C28 H28B 107.8 C28 C29 H29A 109.5 C28 C29 H29B 109.5 H29A C29 H29B 109.5 C28 C29 H29C 109.5 H29A C29 H29C 109.5 H29B C29 H29C 109.5 F2' B1' F1' 111.26(13) F2' B1' N3' 111.76(13) F1' B1' N3' 108.07(11) F2' B1' N1' 108.50(11) F1' B1' N1' 110.87(13) N3' B1' N1' 106.29(11) N2' N1' C3' 114.50(11) N2' N1' B1' 124.79(12) C3' N1' B1' 120.60(11) N1' N2' C1' 117.47(12) N4' N3' C10' 114.05(11) N4' N3' B1' 124.99(11) C10' N3' B1' 120.79(11) N3' N4' C1' 117.14(12) C6' O1' C9' 117.57(13) N2' C1' N4' 129.21(13) N2' C1' C2' 115.79(13) N4' C1' C2' 114.98(13) N5' C2' C1' 179.31(19) C4' C3' C8' 119.63(13) C4' C3' N1' 120.70(12) C8' C3' N1' 119.66(13) C3' C4' C5' 120.40(14) C3' C4' H4' 119.8 C5' C4' H4' 119.8 C4' C5' C6' 119.90(15) C4' C5' H5' 120.0 C6' C5' H5' 120.0 O1' C6' C5' 124.72(15) O1' C6' C7' 115.97(14) C5' C6' C7' 119.30(14) C8' C7' C6' 120.79(14) C8' C7' H7' 119.6 C6' C7' H7' 119.6 C7' C8' C3' 119.90(14) C7' C8' H8' 120.1 C3' C8' H8' 120.1 O1' C9' H9'1 109.5 O1' C9' H9'2 109.5 H9'1 C9' H9'2 109.5 O1' C9' H9'3 109.5 H9'1 C9' H9'3 109.5 H9'2 C9' H9'3 109.5 C15' C10' C11' 120.29(12) C15' C10' N3' 119.73(12) C11' C10' N3' 119.97(12) C12' C11' C10' 119.48(13) C12' C11' H11' 120.3 C10' C11' H11' 120.3 C11' C12' C13' 121.33(13) C11' C12' H12' 119.3 C13' C12' H12' 119.3 C12' C13' C14' 118.05(12) C12' C13' C16' 122.08(13) C14' C13' C16' 119.86(13) C15' C14' C13' 121.23(14) C15' C14' H14' 119.4 C13' C14' H14' 119.4 C14' C15' C10' 119.62(13) C14' C15' H15' 120.2 C10' C15' H15' 120.2 C17' C16' C13' 173.46(16) C16' C17' Pt1 174.17(13) C26' P1' C18' 102.21(7) C26' P1' C22' 106.38(7) C18' P1' C22' 104.36(7) C26' P1' Pt1 109.99(5) C18' P1' Pt1 116.68(5) C22' P1' Pt1 115.91(5) C19' C18' P1' 114.31(10) C19' C18' H18C 108.7 P1' C18' H18C 108.7 C19' C18' H18D 108.7 P1' C18' H18D 108.7 H18C C18' H18D 107.6 C18' C19' C20' 112.97(13) C18' C19' H19C 109.0 C20' C19' H19C 109.0 C18' C19' H19D 109.0 C20' C19' H19D 109.0 H19C C19' H19D 107.8 C21' C20' C19' 113.86(13) C21' C20' H20C 108.8 C19' C20' H20C 108.8 C21' C20' H20D 108.8 C19' C20' H20D 108.8 H20C C20' H20D 107.7 C20' C21' H21D 109.5 C20' C21' H21E 109.5 H21D C21' H21E 109.5 C20' C21' H21F 109.5 H21D C21' H21F 109.5 H21E C21' H21F 109.5 C23' C22' P1' 116.69(10) C23' C22' H22C 108.1 P1' C22' H22C 108.1 C23' C22' H22D 108.1 P1' C22' H22D 108.1 H22C C22' H22D 107.3 C24' C23' C22' 112.61(13) C24' C23' H23C 109.1 C22' C23' H23C 109.1 C24' C23' H23D 109.1 C22' C23' H23D 109.1 H23C C23' H23D 107.8 C23' C24' C25' 113.69(14) C23' C24' H24C 108.8 C25' C24' H24C 108.8 C23' C24' H24D 108.8 C25' C24' H24D 108.8 H24C C24' H24D 107.7 C24' C25' H25D 109.5 C24' C25' H25E 109.5 H25D C25' H25E 109.5 C24' C25' H25F 109.5 H25D C25' H25F 109.5 H25E C25' H25F 109.5 C27' C26' P1' 115.45(11) C27' C26' H26C 108.4 P1' C26' H26C 108.4 C27' C26' H26D 108.4 P1' C26' H26D 108.4 H26C C26' H26D 107.5 C28' C27' C26' 111.93(14) C28' C27' H27C 109.2 C26' C27' H27C 109.2 C28' C27' H27D 109.2 C26' C27' H27D 109.2 H27C C27' H27D 107.9 C29' C28' C27' 114.12(16) C29' C28' H28C 108.7 C27' C28' H28C 108.7 C29' C28' H28D 108.7 C27' C28' H28D 108.7 H28C C28' H28D 107.6 C28' C29' H29D 109.5 C28' C29' H29E 109.5 H29D C29' H29E 109.5 C28' C29' H29F 109.5 H29D C29' H29F 109.5 H29E C29' H29F 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt1 C17' 1.9927(14) Pt1 C17 1.9955(14) Pt1 P1' 2.3066(6) Pt1 P1 2.3082(6) B1 F1 1.3758(17) B1 F2 1.3773(19) B1 N3 1.5699(19) B1 N1 1.5770(19) N1 N2 1.3024(16) N1 C3 1.4258(18) N2 C1 1.3403(18) N3 N4 1.3029(16) N3 C10 1.4244(17) N4 C1 1.3402(17) N5 C2 1.145(2) O1 C6 1.3584(17) O1 C9 1.434(2) C1 C2 1.445(2) C3 C4 1.392(2) C3 C8 1.3957(19) C4 C5 1.391(2) C4 H4 0.9500 C5 C6 1.392(2) C5 H5 0.9500 C6 C7 1.389(2) C7 C8 1.375(2) C7 H7 0.9500 C8 H8 0.9500 C9 H9A 0.9800 C9 H9B 0.9800 C9 H9C 0.9800 C10 C15 1.3930(19) C10 C11 1.3976(19) C11 C12 1.3869(19) C11 H11 0.9500 C12 C13 1.4029(19) C12 H12 0.9500 C13 C14 1.4070(19) C13 C16 1.4262(18) C14 C15 1.3827(19) C14 H14 0.9500 C15 H15 0.9500 C16 C17 1.2225(19) P1 C18 1.8191(15) P1 C22 1.8247(15) P1 C26 1.8292(14) C18 C19 1.526(2) C18 H18A 0.9900 C18 H18B 0.9900 C19 C20 1.518(2) C19 H19A 0.9900 C19 H19B 0.9900 C20 C21 1.518(3) C20 H20A 0.9900 C20 H20B 0.9900 C21 H21A 0.9800 C21 H21B 0.9800 C21 H21C 0.9800 C22 C23 1.530(2) C22 H22A 0.9900 C22 H22B 0.9900 C23 C24 1.525(2) C23 H23A 0.9900 C23 H23B 0.9900 C24 C25 1.494(3) C24 H24A 0.9900 C24 H24B 0.9900 C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C26 C27 1.533(2) C26 H26A 0.9900 C26 H26B 0.9900 C27 C28 1.516(2) C27 H27A 0.9900 C27 H27B 0.9900 C28 C29 1.519(2) C28 H28A 0.9900 C28 H28B 0.9900 C29 H29A 0.9800 C29 H29B 0.9800 C29 H29C 0.9800 B1' F2' 1.3691(19) B1' F1' 1.3756(18) B1' N3' 1.564(2) B1' N1' 1.5733(19) N1' N2' 1.2976(17) N1' C3' 1.4268(18) N2' C1' 1.3392(19) N3' N4' 1.3046(16) N3' C10' 1.4265(17) N4' C1' 1.3418(18) N5' C2' 1.140(2) O1' C6' 1.3566(19) O1' C9' 1.433(2) C1' C2' 1.443(2) C3' C4' 1.390(2) C3' C8' 1.3984(19) C4' C5' 1.392(2) C4' H4' 0.9500 C5' C6' 1.394(2) C5' H5' 0.9500 C6' C7' 1.398(2) C7' C8' 1.377(2) C7' H7' 0.9500 C8' H8' 0.9500 C9' H9'1 0.9800 C9' H9'2 0.9800 C9' H9'3 0.9800 C10' C15' 1.396(2) C10' C11' 1.397(2) C11' C12' 1.3891(19) C11' H11' 0.9500 C12' C13' 1.400(2) C12' H12' 0.9500 C13' C14' 1.407(2) C13' C16' 1.4304(19) C14' C15' 1.385(2) C14' H14' 0.9500 C15' H15' 0.9500 C16' C17' 1.2199(19) P1' C26' 1.8234(15) P1' C18' 1.8276(14) P1' C22' 1.8277(14) C18' C19' 1.530(2) C18' H18C 0.9900 C18' H18D 0.9900 C19' C20' 1.532(2) C19' H19C 0.9900 C19' H19D 0.9900 C20' C21' 1.519(2) C20' H20C 0.9900 C20' H20D 0.9900 C21' H21D 0.9800 C21' H21E 0.9800 C21' H21F 0.9800 C22' C23' 1.532(2) C22' H22C 0.9900 C22' H22D 0.9900 C23' C24' 1.520(2) C23' H23C 0.9900 C23' H23D 0.9900 C24' C25' 1.521(2) C24' H24C 0.9900 C24' H24D 0.9900 C25' H25D 0.9800 C25' H25E 0.9800 C25' H25F 0.9800 C26' C27' 1.529(2) C26' H26C 0.9900 C26' H26D 0.9900 C27' C28' 1.527(2) C27' H27C 0.9900 C27' H27D 0.9900 C28' C29' 1.497(3) C28' H28C 0.9900 C28' H28D 0.9900 C29' H29D 0.9800 C29' H29E 0.9800 C29' H29F 0.9800 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion F1 B1 N1 N2 -122.77(14) F2 B1 N1 N2 114.76(14) N3 B1 N1 N2 -4.62(18) F1 B1 N1 C3 59.17(16) F2 B1 N1 C3 -63.30(16) N3 B1 N1 C3 177.32(11) C3 N1 N2 C1 -179.72(12) B1 N1 N2 C1 2.1(2) F1 B1 N3 N4 123.00(13) F2 B1 N3 N4 -114.56(14) N1 B1 N3 N4 4.18(18) F1 B1 N3 C10 -55.12(16) F2 B1 N3 C10 67.32(15) N1 B1 N3 C10 -173.95(11) C10 N3 N4 C1 176.93(12) B1 N3 N4 C1 -1.30(19) N3 N4 C1 N2 -2.4(2) N3 N4 C1 C2 179.11(12) N1 N2 C1 N4 1.9(2) N1 N2 C1 C2 -179.57(13) N2 N1 C3 C4 -174.45(14) B1 N1 C3 C4 3.8(2) N2 N1 C3 C8 3.23(19) B1 N1 C3 C8 -178.54(13) C8 C3 C4 C5 -0.4(2) N1 C3 C4 C5 177.33(15) C3 C4 C5 C6 -0.2(3) C9 O1 C6 C7 -177.54(14) C9 O1 C6 C5 1.9(2) C4 C5 C6 O1 -178.71(15) C4 C5 C6 C7 0.7(2) O1 C6 C7 C8 178.83(14) C5 C6 C7 C8 -0.6(2) C6 C7 C8 C3 0.0(2) C4 C3 C8 C7 0.5(2) N1 C3 C8 C7 -177.24(14) N4 N3 C10 C15 -12.13(18) B1 N3 C10 C15 166.17(13) N4 N3 C10 C11 167.96(13) B1 N3 C10 C11 -13.75(19) C15 C10 C11 C12 -1.1(2) N3 C10 C11 C12 178.82(13) C10 C11 C12 C13 -0.5(2) C11 C12 C13 C14 1.5(2) C11 C12 C13 C16 -176.97(13) C12 C13 C14 C15 -1.0(2) C16 C13 C14 C15 177.56(14) C13 C14 C15 C10 -0.6(2) C11 C10 C15 C14 1.6(2) N3 C10 C15 C14 -178.30(13) C22 P1 C18 C19 -171.66(10) C26 P1 C18 C19 -61.83(12) Pt1 P1 C18 C19 67.66(11) P1 C18 C19 C20 -171.70(11) C18 C19 C20 C21 -176.23(15) C18 P1 C22 C23 -69.93(12) C26 P1 C22 C23 179.87(11) Pt1 P1 C22 C23 55.80(12) P1 C22 C23 C24 173.77(12) C22 C23 C24 C25 64.7(2) C18 P1 C26 C27 -64.76(13) C22 P1 C26 C27 44.38(13) Pt1 P1 C26 C27 164.66(10) P1 C26 C27 C28 178.90(12) C26 C27 C28 C29 176.59(15) F2' B1' N1' N2' -118.34(15) F1' B1' N1' N2' 119.21(15) N3' B1' N1' N2' 1.99(19) F2' B1' N1' C3' 57.67(17) F1' B1' N1' C3' -64.79(17) N3' B1' N1' C3' 178.00(12) C3' N1' N2' C1' -178.81(13) B1' N1' N2' C1' -2.6(2) F2' B1' N3' N4' 119.23(14) F1' B1' N3' N4' -118.03(14) N1' B1' N3' N4' 1.04(18) F2' B1' N3' C10' -65.73(16) F1' B1' N3' C10' 57.01(17) N1' B1' N3' C10' 176.08(11) C10' N3' N4' C1' -178.48(12) B1' N3' N4' C1' -3.1(2) N1' N2' C1' N4' 0.1(2) N1' N2' C1' C2' -178.72(14) N3' N4' C1' N2' 2.8(2) N3' N4' C1' C2' -178.37(14) N2' N1' C3' C4' -160.79(14) B1' N1' C3' C4' 22.8(2) N2' N1' C3' C8' 20.7(2) B1' N1' C3' C8' -155.72(14) C8' C3' C4' C5' -1.6(2) N1' C3' C4' C5' 179.83(15) C3' C4' C5' C6' -0.8(3) C9' O1' C6' C5' -10.7(3) C9' O1' C6' C7' 168.42(17) C4' C5' C6' O1' -178.47(16) C4' C5' C6' C7' 2.4(3) O1' C6' C7' C8' 179.31(16) C5' C6' C7' C8' -1.5(3) C6' C7' C8' C3' -1.0(3) C4' C3' C8' C7' 2.6(2) N1' C3' C8' C7' -178.89(15) N4' N3' C10' C15' 26.50(18) B1' N3' C10' C15' -149.05(14) N4' N3' C10' C11' -152.31(13) B1' N3' C10' C11' 32.13(19) C15' C10' C11' C12' -0.7(2) N3' C10' C11' C12' 178.12(12) C10' C11' C12' C13' 0.3(2) C11' C12' C13' C14' -0.2(2) C11' C12' C13' C16' 178.53(13) C12' C13' C14' C15' 0.4(2) C16' C13' C14' C15' -178.34(14) C13' C14' C15' C10' -0.8(2) C11' C10' C15' C14' 0.9(2) N3' C10' C15' C14' -177.90(13) C26' P1' C18' C19' 175.85(11) C22' P1' C18' C19' 65.17(12) Pt1 P1' C18' C19' -64.14(12) P1' C18' C19' C20' -171.51(10) C18' C19' C20' C21' -61.43(19) C26' P1' C22' C23' -44.65(13) C18' P1' C22' C23' 62.97(13) Pt1 P1' C22' C23' -167.26(10) P1' C22' C23' C24' -176.94(12) C22' C23' C24' C25' -176.66(15) C18' P1' C26' C27' -174.64(11) C22' P1' C26' C27' -65.49(12) Pt1 P1' C26' C27' 60.78(12) P1' C26' C27' C28' 173.36(11) C26' C27' C28' C29' 55.9(2)