#------------------------------------------------------------------------------ #$Date: 2020-04-05 14:16:20 +0300 (Sun, 05 Apr 2020) $ #$Revision: 250381 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557362.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_1557362 loop_ _publ_author_name 'Kolari, Kalle' 'Bulatov, Evgeny' 'Tatikonda, Rajendhraprasad' 'Bertula, Kia' 'Kalenius, Elina' 'Nonappa, ?' 'Haukka, Matti' _publ_section_title ; Self-healing, luminescent metallogelation driven by synergistic metallophilic and fluorine-fluorine interactions. ; _journal_issue 11 _journal_name_full 'Soft matter' _journal_page_first 2795 _journal_page_last 2802 _journal_paper_doi 10.1039/c9sm02186h _journal_volume 16 _journal_year 2020 _chemical_formula_moiety 'C27 H35 Cl N3 O Pt, 3(C2 H6 O), Cl' _chemical_formula_sum 'C33 H53 Cl2 N3 O4 Pt' _chemical_formula_weight 821.77 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2019-08-23 deposited with the CCDC. 2020-02-17 downloaded from the CCDC. ; _cell_angle_alpha 82.0460(10) _cell_angle_beta 86.2770(10) _cell_angle_gamma 85.498(2) _cell_formula_units_Z 2 _cell_length_a 7.42120(10) _cell_length_b 12.1297(2) _cell_length_c 20.0591(3) _cell_measurement_reflns_used 23896 _cell_measurement_temperature 120(2) _cell_measurement_theta_max 76.7160 _cell_measurement_theta_min 4.4440 _cell_volume 1780.09(5) _computing_cell_refinement ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) ; _computing_data_collection ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) ; _computing_data_reduction ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) ; _computing_molecular_graphics 'CrystaMaker X (CrystalMaker Software ltd., 2019)' _computing_publication_material 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXT (Sheldrick, 2017)' _diffrn_ambient_temperature 120(2) _diffrn_detector_area_resol_mean 10.3953 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_radiation_monochromator mirror _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0700 _diffrn_reflns_av_unetI/netI 0.0412 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 37889 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 76.902 _diffrn_reflns_theta_min 3.689 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 9.058 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.45050 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.533 _exptl_crystal_description block _exptl_crystal_F_000 832 _exptl_crystal_size_max 0.232 _exptl_crystal_size_mid 0.042 _exptl_crystal_size_min 0.030 _refine_diff_density_max 1.824 _refine_diff_density_min -1.819 _refine_diff_density_rms 0.133 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 352 _refine_ls_number_reflns 7445 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0405 _refine_ls_R_factor_gt 0.0375 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+2.5790P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0977 _refine_ls_wR_factor_ref 0.1007 _reflns_Friedel_coverage 0.000 _reflns_number_gt 6903 _reflns_number_total 7445 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sm02186h2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 1557361--1557362.cif.' _cod_database_code 1557362 _shelx_shelxl_version_number 2017/1 _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 0.228 _shelx_estimated_absorpt_t_max 0.773 _shelx_res_file ; TITL 2.res in P-1 (XT, pale yellow block) 2.res created by SHELXL-2017/1 at 11:05:19 on 24-Jul-2019 CELL 1.54184 7.4212 12.1297 20.0591 82.046 86.277 85.498 ZERR 2 0.0001 0.0002 0.0003 0.001 0.001 0.002 LATT 1 SFAC C H Cl N O Pt UNIT 66 106 4 6 8 2 EQIV $1 +X,-1+Y,+Z EQIV $2 +X,1+Y,+Z SADI C28 C29 C32_$1 C33_$1 C30_$1 C31_$1 SADI O4 C32 O2_$2 C28_$2 O3 C30 EADP C33 C32 C29 C28 C31 C30 EADP O2 O3 O4 L.S. 8 PLAN -10 SIZE 0.03 0.042 0.232 TEMP -153.15 HTAB O3 O4 MORE -1 CONF HTAB C1 Cl1 HTAB C4 Cl2_$1 HTAB C7 Cl2_$1 HTAB C15 Cl1 HTAB O2 Cl2_$1 HTAB O3 O4 HTAB O4 Cl2 HTAB 1.9 BOND $H list 4 fmap 2 53 acta WGHT 0.061700 2.579000 FVAR 0.28169 PT1 6 1.282016 0.515789 0.521808 11.00000 0.01791 0.02941 = 0.02809 -0.00342 -0.00086 -0.00258 CL1 3 1.376958 0.532541 0.626925 11.00000 0.02528 0.04783 = 0.03084 -0.01061 -0.00182 -0.00378 O1 5 1.006265 0.475436 0.252391 11.00000 0.03510 0.03594 = 0.02728 0.00373 -0.00738 -0.00103 N1 4 1.240140 0.351137 0.537456 11.00000 0.01995 0.02763 = 0.02829 0.00011 -0.00051 -0.00400 N2 4 1.198372 0.500097 0.433829 11.00000 0.01378 0.02894 = 0.02834 -0.00083 -0.00217 0.00000 N3 4 1.290301 0.676392 0.477799 11.00000 0.02137 0.02385 = 0.04232 -0.00502 0.00025 -0.00164 C1 1 1.259311 0.280103 0.594671 11.00000 0.02765 0.03590 = 0.02424 0.00337 -0.00423 -0.00127 AFIX 43 H1 2 1.299110 0.306882 0.633148 11.00000 -1.20000 AFIX 0 C2 1 1.222819 0.169360 0.599111 11.00000 0.02978 0.03587 = 0.03204 0.00819 -0.00366 0.00001 AFIX 43 H2 2 1.237801 0.120789 0.640082 11.00000 -1.20000 AFIX 0 C3 1 1.164036 0.129591 0.543180 11.00000 0.03027 0.03186 = 0.03236 0.00310 -0.00048 -0.00090 AFIX 43 H3 2 1.137907 0.053697 0.545425 11.00000 -1.20000 AFIX 0 C4 1 1.143890 0.203001 0.483486 11.00000 0.02546 0.03168 = 0.02867 0.00069 -0.00185 -0.00391 AFIX 43 H4 2 1.104918 0.177536 0.444452 11.00000 -1.20000 AFIX 0 C5 1 1.181241 0.312371 0.482118 11.00000 0.01696 0.02791 = 0.02871 -0.00033 -0.00249 -0.00191 C6 1 1.156149 0.399318 0.422954 11.00000 0.01552 0.03476 = 0.02688 0.00396 -0.00357 -0.00115 C7 1 1.093068 0.384259 0.361321 11.00000 0.02237 0.02946 = 0.02660 -0.00391 -0.00216 -0.00153 AFIX 43 H7 2 1.065445 0.312685 0.352477 11.00000 -1.20000 AFIX 0 C8 1 1.071771 0.477881 0.312952 11.00000 0.02315 0.03391 = 0.02616 -0.00092 -0.00344 0.00082 C9 1 1.119602 0.582875 0.325907 11.00000 0.02823 0.02528 = 0.03316 0.00455 0.00025 0.00285 AFIX 43 H9 2 1.108438 0.646294 0.292487 11.00000 -1.20000 AFIX 0 C10 1 1.182211 0.591744 0.387312 11.00000 0.01676 0.02539 = 0.03659 0.00327 0.00373 -0.00031 C11 1 1.238889 0.693310 0.412313 11.00000 0.01882 0.02900 = 0.04184 -0.00181 0.00093 -0.00282 C12 1 1.237618 0.796485 0.374536 11.00000 0.02912 0.03310 = 0.04963 0.00062 0.00067 0.00092 AFIX 43 H12 2 1.199754 0.807113 0.329617 11.00000 -1.20000 AFIX 0 C13 1 1.292629 0.884949 0.403144 11.00000 0.02977 0.03346 = 0.06254 -0.00402 0.00206 -0.00449 AFIX 43 H13 2 1.294823 0.956956 0.377630 11.00000 -1.20000 AFIX 0 C14 1 1.344345 0.868135 0.468956 11.00000 0.02616 0.03279 = 0.07164 -0.01849 0.00311 -0.00788 AFIX 43 H14 2 1.382048 0.928564 0.488852 11.00000 -1.20000 AFIX 0 C15 1 1.341011 0.763198 0.505675 11.00000 0.02636 0.03762 = 0.05010 -0.01140 -0.00059 -0.00335 AFIX 43 H15 2 1.374861 0.752073 0.551115 11.00000 -1.20000 AFIX 0 C16 1 0.946765 0.369654 0.239070 11.00000 0.03472 0.03341 = 0.03158 -0.00134 -0.00779 0.00050 AFIX 23 H16A 2 0.868004 0.337243 0.277352 11.00000 -1.20000 H16B 2 1.052518 0.316243 0.232995 11.00000 -1.20000 AFIX 0 C17 1 0.843159 0.391944 0.175500 11.00000 0.03519 0.04547 = 0.02850 -0.00323 -0.00828 0.00478 AFIX 23 H17A 2 0.809745 0.320126 0.163362 11.00000 -1.20000 H17B 2 0.922489 0.426697 0.138141 11.00000 -1.20000 AFIX 0 C18 1 0.672399 0.468110 0.183360 11.00000 0.03530 0.05173 = 0.03268 -0.00228 -0.00838 0.00400 AFIX 23 H18A 2 0.603410 0.439703 0.225299 11.00000 -1.20000 H18B 2 0.707480 0.543558 0.188210 11.00000 -1.20000 AFIX 0 C19 1 0.549979 0.477289 0.124626 11.00000 0.03355 0.05027 = 0.03169 -0.00248 -0.00854 0.00238 AFIX 23 H19A 2 0.508470 0.402725 0.121342 11.00000 -1.20000 H19B 2 0.620270 0.501872 0.082255 11.00000 -1.20000 AFIX 0 C20 1 0.385205 0.559200 0.132057 11.00000 0.03365 0.05708 = 0.03366 -0.00170 -0.00590 0.00216 AFIX 23 H20A 2 0.319190 0.536669 0.175697 11.00000 -1.20000 H20B 2 0.427337 0.634326 0.133200 11.00000 -1.20000 AFIX 0 C21 1 0.255142 0.566118 0.075956 11.00000 0.03338 0.05494 = 0.03561 -0.00157 -0.00816 0.00534 AFIX 23 H21A 2 0.209107 0.491735 0.075796 11.00000 -1.20000 H21B 2 0.321635 0.586324 0.032110 11.00000 -1.20000 AFIX 0 C22 1 0.094515 0.651537 0.083175 11.00000 0.03503 0.05360 = 0.03879 -0.00149 -0.00970 0.00552 AFIX 23 H22A 2 0.030960 0.632727 0.127763 11.00000 -1.20000 H22B 2 0.140776 0.726208 0.081892 11.00000 -1.20000 AFIX 0 C23 1 -0.040764 0.656991 0.028661 11.00000 0.03136 0.05114 = 0.03908 -0.00099 -0.00789 0.00433 AFIX 23 H23A 2 -0.086572 0.582313 0.029434 11.00000 -1.20000 H23B 2 0.021583 0.677291 -0.015995 11.00000 -1.20000 AFIX 0 C24 1 -0.200782 0.741931 0.038043 11.00000 0.03674 0.04831 = 0.04505 -0.00068 -0.00907 0.00631 AFIX 23 H24A 2 -0.261913 0.721363 0.082893 11.00000 -1.20000 H24B 2 -0.153840 0.816215 0.037622 11.00000 -1.20000 AFIX 0 C25 1 -0.340459 0.750753 -0.015432 11.00000 0.03972 0.04600 = 0.04504 0.00162 -0.01040 0.00233 AFIX 23 H25A 2 -0.280578 0.771728 -0.060462 11.00000 -1.20000 H25B 2 -0.389216 0.676975 -0.014993 11.00000 -1.20000 AFIX 0 C26 1 -0.495924 0.836642 -0.003629 11.00000 0.04364 0.05381 = 0.06328 -0.00682 -0.01470 0.01036 AFIX 23 H26A 2 -0.558813 0.813547 0.040561 11.00000 -1.20000 H26B 2 -0.445993 0.909376 -0.001659 11.00000 -1.20000 AFIX 0 C27 1 -0.632229 0.851263 -0.057814 11.00000 0.04861 0.06533 = 0.06797 -0.00294 -0.02138 0.01698 AFIX 137 H27A 2 -0.574058 0.881899 -0.100937 11.00000 -1.50000 H27B 2 -0.733775 0.902580 -0.045563 11.00000 -1.50000 H27C 2 -0.676984 0.778764 -0.061978 11.00000 -1.50000 AFIX 0 CL2 3 0.954146 1.108224 0.345140 11.00000 0.04236 0.03648 = 0.04161 0.00533 -0.01293 -0.01197 O2 5 0.538531 0.098941 0.372647 11.00000 0.07997 0.06656 = 0.06457 -0.00168 0.00226 0.00040 AFIX 147 H2A 2 0.645956 0.083306 0.359322 11.00000 -1.50000 AFIX 0 C28 1 0.457209 0.182117 0.325081 11.00000 0.07810 0.08134 = 0.06827 -0.00357 -0.00919 -0.00431 AFIX 23 H28A 2 0.502409 0.254978 0.330182 11.00000 -1.20000 H28B 2 0.324804 0.187156 0.335458 11.00000 -1.20000 AFIX 0 C29 1 0.491697 0.162229 0.254648 11.00000 0.07810 0.08134 = 0.06827 -0.00357 -0.00919 -0.00431 AFIX 137 H29A 2 0.434917 0.224309 0.224840 11.00000 -1.50000 H29B 2 0.440684 0.092549 0.248278 11.00000 -1.50000 H29C 2 0.622501 0.156558 0.243833 11.00000 -1.50000 AFIX 0 O3 5 0.873857 0.807300 0.242025 11.00000 0.07997 0.06656 = 0.06457 -0.00168 0.00226 0.00040 AFIX 147 H3A 2 0.950410 0.854103 0.243869 11.00000 -1.50000 AFIX 0 C30 1 0.710331 0.864258 0.212090 11.00000 0.07810 0.08134 = 0.06827 -0.00357 -0.00919 -0.00431 AFIX 23 H30A 2 0.685248 0.937524 0.228517 11.00000 -1.20000 H30B 2 0.730324 0.877563 0.162438 11.00000 -1.20000 AFIX 0 C31 1 0.558536 0.798553 0.229460 11.00000 0.07810 0.08134 = 0.06827 -0.00357 -0.00919 -0.00431 AFIX 137 H31A 2 0.469157 0.817603 0.195073 11.00000 -1.50000 H31B 2 0.503631 0.813719 0.273321 11.00000 -1.50000 H31C 2 0.598635 0.719238 0.231908 11.00000 -1.50000 AFIX 0 O4 5 1.097627 0.979847 0.231288 11.00000 0.07997 0.06656 = 0.06457 -0.00168 0.00226 0.00040 AFIX 83 H4A 2 1.053165 1.011591 0.263857 11.00000 -1.50000 AFIX 0 C32 1 1.077873 1.054993 0.169292 11.00000 0.07810 0.08134 = 0.06827 -0.00357 -0.00919 -0.00431 AFIX 23 H32A 2 1.156930 1.117401 0.167967 11.00000 -1.20000 H32B 2 0.950975 1.086410 0.166397 11.00000 -1.20000 AFIX 0 C33 1 1.128302 0.992775 0.113019 11.00000 0.07810 0.08134 = 0.06827 -0.00357 -0.00919 -0.00431 AFIX 137 H33A 2 1.105460 1.040813 0.070532 11.00000 -1.50000 H33B 2 1.056245 0.927640 0.116793 11.00000 -1.50000 H33C 2 1.257142 0.967997 0.113859 11.00000 -1.50000 AFIX 0 HKLF 4 REM 2.res in P-1 (XT, pale yellow block) REM R1 = 0.0375 for 6903 Fo > 4sig(Fo) and 0.0405 for all 7445 data REM 352 parameters refined using 6 restraints END WGHT 0.0617 2.5790 REM Instructions for potential hydrogen bonds HTAB C1 Cl1 HTAB C4 Cl2_$1 HTAB C7 Cl2_$1 HTAB C15 Cl1 HTAB O2 Cl2_$1 HTAB O3 O4 HTAB O4 Cl2 REM Highest difference peak 1.824, deepest hole -1.819, 1-sigma level 0.133 Q1 1 1.0372 0.8959 0.2525 11.00000 0.05 1.28 Q2 1 0.7650 0.7766 0.2161 11.00000 0.05 1.02 Q3 1 1.5866 0.4636 0.4607 11.00000 0.05 0.93 Q4 1 1.3635 0.4429 0.4623 11.00000 0.05 0.84 Q5 1 1.5470 0.5760 0.5388 11.00000 0.05 0.77 Q6 1 1.2337 0.4944 0.4576 11.00000 0.05 0.77 Q7 1 1.5750 0.4970 0.5138 11.00000 0.05 0.75 Q8 1 1.1459 0.4992 0.4993 11.00000 0.05 0.74 Q9 1 1.0152 1.0775 0.3239 11.00000 0.05 0.69 Q10 1 0.9699 0.9400 0.1861 11.00000 0.05 0.68 ; _shelx_res_checksum 69888 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 1.28202(2) 0.51579(2) 0.52181(2) 0.02515(7) Uani 1 1 d . . . . . Cl1 Cl 1.37696(14) 0.53254(10) 0.62693(5) 0.0341(2) Uani 1 1 d . . . . . O1 O 1.0063(4) 0.4754(3) 0.25239(15) 0.0334(7) Uani 1 1 d . . . . . N1 N 1.2401(4) 0.3511(3) 0.53746(17) 0.0256(7) Uani 1 1 d . . . . . N2 N 1.1984(4) 0.5001(3) 0.43383(17) 0.0240(7) Uani 1 1 d . . . . . N3 N 1.2903(5) 0.6764(3) 0.4778(2) 0.0292(7) Uani 1 1 d . . . . . C1 C 1.2593(6) 0.2801(4) 0.5947(2) 0.0299(9) Uani 1 1 d . . . . . H1 H 1.299110 0.306882 0.633148 0.036 Uiso 1 1 calc R U . . . C2 C 1.2228(6) 0.1694(4) 0.5991(2) 0.0338(10) Uani 1 1 d . . . . . H2 H 1.237801 0.120789 0.640082 0.041 Uiso 1 1 calc R U . . . C3 C 1.1640(6) 0.1296(4) 0.5432(2) 0.0323(9) Uani 1 1 d . . . . . H3 H 1.137907 0.053697 0.545425 0.039 Uiso 1 1 calc R U . . . C4 C 1.1439(6) 0.2030(4) 0.4835(2) 0.0289(8) Uani 1 1 d . . . . . H4 H 1.104918 0.177536 0.444452 0.035 Uiso 1 1 calc R U . . . C5 C 1.1812(5) 0.3124(4) 0.4821(2) 0.0248(8) Uani 1 1 d . . . . . C6 C 1.1561(5) 0.3993(4) 0.4230(2) 0.0264(8) Uani 1 1 d . . . . . C7 C 1.0931(5) 0.3843(4) 0.3613(2) 0.0261(8) Uani 1 1 d . . . . . H7 H 1.065445 0.312685 0.352477 0.031 Uiso 1 1 calc R U . . . C8 C 1.0718(5) 0.4779(4) 0.3130(2) 0.0281(8) Uani 1 1 d . . . . . C9 C 1.1196(6) 0.5829(4) 0.3259(2) 0.0300(9) Uani 1 1 d . . . . . H9 H 1.108438 0.646294 0.292487 0.036 Uiso 1 1 calc R U . . . C10 C 1.1822(5) 0.5917(4) 0.3873(2) 0.0272(8) Uani 1 1 d . . . . . C11 C 1.2389(5) 0.6933(4) 0.4123(2) 0.0302(9) Uani 1 1 d . . . . . C12 C 1.2376(6) 0.7965(4) 0.3745(3) 0.0382(10) Uani 1 1 d . . . . . H12 H 1.199754 0.807113 0.329617 0.046 Uiso 1 1 calc R U . . . C13 C 1.2926(7) 0.8849(4) 0.4031(3) 0.0422(11) Uani 1 1 d . . . . . H13 H 1.294823 0.956956 0.377630 0.051 Uiso 1 1 calc R U . . . C14 C 1.3443(6) 0.8681(4) 0.4690(3) 0.0424(12) Uani 1 1 d . . . . . H14 H 1.382048 0.928564 0.488852 0.051 Uiso 1 1 calc R U . . . C15 C 1.3410(6) 0.7632(4) 0.5057(3) 0.0375(10) Uani 1 1 d . . . . . H15 H 1.374861 0.752073 0.551115 0.045 Uiso 1 1 calc R U . . . C16 C 0.9468(6) 0.3697(4) 0.2391(2) 0.0334(9) Uani 1 1 d . . . . . H16A H 0.868004 0.337243 0.277352 0.040 Uiso 1 1 calc R U . . . H16B H 1.052518 0.316243 0.232995 0.040 Uiso 1 1 calc R U . . . C17 C 0.8432(6) 0.3919(5) 0.1755(2) 0.0367(10) Uani 1 1 d . . . . . H17A H 0.809745 0.320126 0.163362 0.044 Uiso 1 1 calc R U . . . H17B H 0.922489 0.426697 0.138141 0.044 Uiso 1 1 calc R U . . . C18 C 0.6724(7) 0.4681(5) 0.1834(2) 0.0403(11) Uani 1 1 d . . . . . H18A H 0.603410 0.439703 0.225299 0.048 Uiso 1 1 calc R U . . . H18B H 0.707480 0.543558 0.188210 0.048 Uiso 1 1 calc R U . . . C19 C 0.5500(6) 0.4773(5) 0.1246(2) 0.0388(11) Uani 1 1 d . . . . . H19A H 0.508470 0.402725 0.121342 0.047 Uiso 1 1 calc R U . . . H19B H 0.620270 0.501872 0.082255 0.047 Uiso 1 1 calc R U . . . C20 C 0.3852(7) 0.5592(5) 0.1321(2) 0.0420(11) Uani 1 1 d . . . . . H20A H 0.319190 0.536669 0.175697 0.050 Uiso 1 1 calc R U . . . H20B H 0.427337 0.634326 0.133200 0.050 Uiso 1 1 calc R U . . . C21 C 0.2551(7) 0.5661(5) 0.0760(2) 0.0419(11) Uani 1 1 d . . . . . H21A H 0.209107 0.491735 0.075796 0.050 Uiso 1 1 calc R U . . . H21B H 0.321635 0.586324 0.032110 0.050 Uiso 1 1 calc R U . . . C22 C 0.0945(7) 0.6515(5) 0.0832(3) 0.0430(12) Uani 1 1 d . . . . . H22A H 0.030960 0.632727 0.127763 0.052 Uiso 1 1 calc R U . . . H22B H 0.140776 0.726208 0.081892 0.052 Uiso 1 1 calc R U . . . C23 C -0.0408(7) 0.6570(5) 0.0287(3) 0.0411(11) Uani 1 1 d . . . . . H23A H -0.086572 0.582313 0.029434 0.049 Uiso 1 1 calc R U . . . H23B H 0.021583 0.677291 -0.015995 0.049 Uiso 1 1 calc R U . . . C24 C -0.2008(7) 0.7419(5) 0.0380(3) 0.0441(12) Uani 1 1 d . . . . . H24A H -0.261913 0.721363 0.082893 0.053 Uiso 1 1 calc R U . . . H24B H -0.153840 0.816215 0.037622 0.053 Uiso 1 1 calc R U . . . C25 C -0.3405(7) 0.7508(5) -0.0154(3) 0.0442(12) Uani 1 1 d . . . . . H25A H -0.280578 0.771728 -0.060462 0.053 Uiso 1 1 calc R U . . . H25B H -0.389216 0.676975 -0.014993 0.053 Uiso 1 1 calc R U . . . C26 C -0.4959(8) 0.8366(6) -0.0036(3) 0.0539(14) Uani 1 1 d . . . . . H26A H -0.558813 0.813547 0.040561 0.065 Uiso 1 1 calc R U . . . H26B H -0.445993 0.909376 -0.001659 0.065 Uiso 1 1 calc R U . . . C27 C -0.6322(9) 0.8513(6) -0.0578(4) 0.0615(17) Uani 1 1 d . . . . . H27A H -0.574058 0.881899 -0.100937 0.092 Uiso 1 1 calc R U . . . H27B H -0.733775 0.902580 -0.045563 0.092 Uiso 1 1 calc R U . . . H27C H -0.676984 0.778764 -0.061978 0.092 Uiso 1 1 calc R U . . . Cl2 Cl 0.95415(16) 1.10822(10) 0.34514(6) 0.0402(2) Uani 1 1 d . . . . . O2 O 0.5385(8) 0.0989(5) 0.3726(3) 0.0716(8) Uani 1 1 d . . . . . H2A H 0.645956 0.083306 0.359322 0.107 Uiso 1 1 calc R U . . . C28 C 0.4572(12) 0.1821(7) 0.3251(4) 0.0764(9) Uani 1 1 d D . . . . H28A H 0.502409 0.254978 0.330182 0.092 Uiso 1 1 calc R U . . . H28B H 0.324804 0.187156 0.335458 0.092 Uiso 1 1 calc R U . . . C29 C 0.4917(12) 0.1622(8) 0.2546(4) 0.0764(9) Uani 1 1 d D . . . . H29A H 0.434917 0.224309 0.224840 0.115 Uiso 1 1 calc R U . . . H29B H 0.440684 0.092549 0.248278 0.115 Uiso 1 1 calc R U . . . H29C H 0.622501 0.156558 0.243833 0.115 Uiso 1 1 calc R U . . . O3 O 0.8739(8) 0.8073(5) 0.2420(3) 0.0716(8) Uani 1 1 d D . . . . H3A H 0.950410 0.854103 0.243869 0.107 Uiso 1 1 calc R U . . . C30 C 0.7103(11) 0.8643(8) 0.2121(4) 0.0764(9) Uani 1 1 d D . . . . H30A H 0.685248 0.937524 0.228517 0.092 Uiso 1 1 calc R U . . . H30B H 0.730324 0.877563 0.162438 0.092 Uiso 1 1 calc R U . . . C31 C 0.5585(11) 0.7986(8) 0.2295(4) 0.0764(9) Uani 1 1 d . . . . . H31A H 0.469157 0.817603 0.195073 0.115 Uiso 1 1 calc R U . . . H31B H 0.503631 0.813719 0.273321 0.115 Uiso 1 1 calc R U . . . H31C H 0.598635 0.719238 0.231908 0.115 Uiso 1 1 calc R U . . . O4 O 1.0976(8) 0.9798(5) 0.2313(3) 0.0716(8) Uani 1 1 d D . . . . H4A H 1.053165 1.011591 0.263857 0.107 Uiso 1 1 calc R U . . . C32 C 1.0779(12) 1.0550(7) 0.1693(4) 0.0764(9) Uani 1 1 d D . . . . H32A H 1.156930 1.117401 0.167967 0.092 Uiso 1 1 calc R U . . . H32B H 0.950975 1.086410 0.166397 0.092 Uiso 1 1 calc R U . . . C33 C 1.1283(12) 0.9928(8) 0.1130(4) 0.0764(9) Uani 1 1 d . . . . . H33A H 1.105460 1.040813 0.070532 0.115 Uiso 1 1 calc R U . . . H33B H 1.056245 0.927640 0.116793 0.115 Uiso 1 1 calc R U . . . H33C H 1.257142 0.967997 0.113859 0.115 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 0.01791(10) 0.02941(12) 0.02809(10) -0.00342(7) -0.00086(6) -0.00258(7) Cl1 0.0253(5) 0.0478(6) 0.0308(5) -0.0106(4) -0.0018(4) -0.0038(4) O1 0.0351(16) 0.0359(17) 0.0273(14) 0.0037(12) -0.0074(12) -0.0010(13) N1 0.0200(15) 0.0276(18) 0.0283(16) 0.0001(13) -0.0005(12) -0.0040(13) N2 0.0138(14) 0.0289(18) 0.0283(16) -0.0008(13) -0.0022(12) 0.0000(12) N3 0.0214(16) 0.0238(18) 0.0423(19) -0.0050(15) 0.0002(14) -0.0016(13) C1 0.028(2) 0.036(2) 0.0242(18) 0.0034(16) -0.0042(15) -0.0013(17) C2 0.030(2) 0.036(2) 0.032(2) 0.0082(18) -0.0037(17) 0.0000(18) C3 0.030(2) 0.032(2) 0.032(2) 0.0031(17) -0.0005(16) -0.0009(17) C4 0.0255(19) 0.032(2) 0.0287(19) 0.0007(16) -0.0018(15) -0.0039(16) C5 0.0170(16) 0.028(2) 0.0287(18) -0.0003(16) -0.0025(14) -0.0019(15) C6 0.0155(16) 0.035(2) 0.0269(18) 0.0040(16) -0.0036(13) -0.0011(15) C7 0.0224(18) 0.029(2) 0.0266(18) -0.0039(16) -0.0022(14) -0.0015(15) C8 0.0231(18) 0.034(2) 0.0262(18) -0.0009(16) -0.0034(14) 0.0008(16) C9 0.028(2) 0.025(2) 0.033(2) 0.0046(16) 0.0003(16) 0.0029(16) C10 0.0168(17) 0.025(2) 0.037(2) 0.0033(16) 0.0037(14) -0.0003(15) C11 0.0188(17) 0.029(2) 0.042(2) -0.0018(17) 0.0009(16) -0.0028(15) C12 0.029(2) 0.033(2) 0.050(3) 0.001(2) 0.0007(19) 0.0009(18) C13 0.030(2) 0.033(3) 0.063(3) -0.004(2) 0.002(2) -0.0045(19) C14 0.026(2) 0.033(3) 0.072(3) -0.018(2) 0.003(2) -0.0079(18) C15 0.026(2) 0.038(3) 0.050(3) -0.011(2) -0.0006(18) -0.0034(18) C16 0.035(2) 0.033(2) 0.032(2) -0.0013(17) -0.0078(17) 0.0005(18) C17 0.035(2) 0.045(3) 0.028(2) -0.0032(18) -0.0083(17) 0.005(2) C18 0.035(2) 0.052(3) 0.033(2) -0.002(2) -0.0084(18) 0.004(2) C19 0.034(2) 0.050(3) 0.032(2) -0.002(2) -0.0085(18) 0.002(2) C20 0.034(2) 0.057(3) 0.034(2) -0.002(2) -0.0059(18) 0.002(2) C21 0.033(2) 0.055(3) 0.036(2) -0.002(2) -0.0082(18) 0.005(2) C22 0.035(2) 0.054(3) 0.039(2) -0.001(2) -0.0097(19) 0.006(2) C23 0.031(2) 0.051(3) 0.039(2) -0.001(2) -0.0079(18) 0.004(2) C24 0.037(2) 0.048(3) 0.045(3) -0.001(2) -0.009(2) 0.006(2) C25 0.040(3) 0.046(3) 0.045(3) 0.002(2) -0.010(2) 0.002(2) C26 0.044(3) 0.054(4) 0.063(3) -0.007(3) -0.015(3) 0.010(3) C27 0.049(3) 0.065(4) 0.068(4) -0.003(3) -0.021(3) 0.017(3) Cl2 0.0424(6) 0.0365(6) 0.0416(5) 0.0053(4) -0.0129(4) -0.0120(5) O2 0.080(2) 0.0666(19) 0.0646(16) -0.0017(14) 0.0023(14) 0.0004(15) C28 0.078(2) 0.081(2) 0.0683(18) -0.0036(16) -0.0092(15) -0.0043(17) C29 0.078(2) 0.081(2) 0.0683(18) -0.0036(16) -0.0092(15) -0.0043(17) O3 0.080(2) 0.0666(19) 0.0646(16) -0.0017(14) 0.0023(14) 0.0004(15) C30 0.078(2) 0.081(2) 0.0683(18) -0.0036(16) -0.0092(15) -0.0043(17) C31 0.078(2) 0.081(2) 0.0683(18) -0.0036(16) -0.0092(15) -0.0043(17) O4 0.080(2) 0.0666(19) 0.0646(16) -0.0017(14) 0.0023(14) 0.0004(15) C32 0.078(2) 0.081(2) 0.0683(18) -0.0036(16) -0.0092(15) -0.0043(17) C33 0.078(2) 0.081(2) 0.0683(18) -0.0036(16) -0.0092(15) -0.0043(17) 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' Cl Cl 0.3639 0.7018 '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' O O 0.0492 0.0322 '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' 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 N2 Pt1 N1 80.89(15) . . yes N2 Pt1 N3 80.83(16) . . yes N1 Pt1 N3 161.68(16) . . yes N2 Pt1 Cl1 178.98(10) . . yes N1 Pt1 Cl1 98.38(10) . . yes N3 Pt1 Cl1 99.87(12) . . yes C8 O1 C16 117.1(3) . . ? C1 N1 C5 118.9(4) . . ? C1 N1 Pt1 127.6(3) . . ? C5 N1 Pt1 113.5(3) . . ? C6 N2 C10 123.2(4) . . ? C6 N2 Pt1 118.1(3) . . ? C10 N2 Pt1 118.6(3) . . ? C15 N3 C11 119.4(4) . . ? C15 N3 Pt1 127.0(3) . . ? C11 N3 Pt1 113.6(3) . . ? N1 C1 C2 121.9(4) . . ? N1 C1 H1 119.1 . . ? C2 C1 H1 119.1 . . ? C1 C2 C3 119.4(4) . . ? C1 C2 H2 120.3 . . ? C3 C2 H2 120.3 . . ? C2 C3 C4 119.0(4) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? C5 C4 C3 119.0(4) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? N1 C5 C4 121.7(4) . . ? N1 C5 C6 114.2(4) . . ? C4 C5 C6 124.0(4) . . ? N2 C6 C7 120.3(4) . . ? N2 C6 C5 113.3(4) . . ? C7 C6 C5 126.4(4) . . ? C6 C7 C8 117.6(4) . . ? C6 C7 H7 121.2 . . ? C8 C7 H7 121.2 . . ? O1 C8 C7 123.6(4) . . ? O1 C8 C9 115.9(4) . . ? C7 C8 C9 120.5(4) . . ? C10 C9 C8 118.8(4) . . ? C10 C9 H9 120.6 . . ? C8 C9 H9 120.6 . . ? N2 C10 C9 119.5(4) . . ? N2 C10 C11 112.3(4) . . ? C9 C10 C11 128.2(4) . . ? C12 C11 N3 121.7(5) . . ? C12 C11 C10 123.7(4) . . ? N3 C11 C10 114.6(4) . . ? C11 C12 C13 118.7(5) . . ? C11 C12 H12 120.7 . . ? C13 C12 H12 120.7 . . ? C14 C13 C12 119.8(5) . . ? C14 C13 H13 120.1 . . ? C12 C13 H13 120.1 . . ? C15 C14 C13 119.8(5) . . ? C15 C14 H14 120.1 . . ? C13 C14 H14 120.1 . . ? N3 C15 C14 120.8(5) . . ? N3 C15 H15 119.6 . . ? C14 C15 H15 119.6 . . ? O1 C16 C17 107.7(4) . . ? O1 C16 H16A 110.2 . . ? C17 C16 H16A 110.2 . . ? O1 C16 H16B 110.2 . . ? C17 C16 H16B 110.2 . . ? H16A C16 H16B 108.5 . . ? C16 C17 C18 112.5(4) . . ? C16 C17 H17A 109.1 . . ? C18 C17 H17A 109.1 . . ? C16 C17 H17B 109.1 . . ? C18 C17 H17B 109.1 . . ? H17A C17 H17B 107.8 . . ? C19 C18 C17 113.7(4) . . ? C19 C18 H18A 108.8 . . ? C17 C18 H18A 108.8 . . ? C19 C18 H18B 108.8 . . ? C17 C18 H18B 108.8 . . ? H18A C18 H18B 107.7 . . ? C18 C19 C20 112.5(4) . . ? C18 C19 H19A 109.1 . . ? C20 C19 H19A 109.1 . . ? C18 C19 H19B 109.1 . . ? C20 C19 H19B 109.1 . . ? H19A C19 H19B 107.8 . . ? C21 C20 C19 113.9(4) . . ? C21 C20 H20A 108.8 . . ? C19 C20 H20A 108.8 . . ? C21 C20 H20B 108.8 . . ? C19 C20 H20B 108.8 . . ? H20A C20 H20B 107.7 . . ? C20 C21 C22 113.0(4) . . ? C20 C21 H21A 109.0 . . ? C22 C21 H21A 109.0 . . ? C20 C21 H21B 109.0 . . ? C22 C21 H21B 109.0 . . ? H21A C21 H21B 107.8 . . ? C23 C22 C21 113.8(4) . . ? C23 C22 H22A 108.8 . . ? C21 C22 H22A 108.8 . . ? C23 C22 H22B 108.8 . . ? C21 C22 H22B 108.8 . . ? H22A C22 H22B 107.7 . . ? C22 C23 C24 112.3(4) . . ? C22 C23 H23A 109.1 . . ? C24 C23 H23A 109.1 . . ? C22 C23 H23B 109.1 . . ? C24 C23 H23B 109.1 . . ? H23A C23 H23B 107.9 . . ? C25 C24 C23 114.4(5) . . ? C25 C24 H24A 108.7 . . ? C23 C24 H24A 108.7 . . ? C25 C24 H24B 108.7 . . ? C23 C24 H24B 108.7 . . ? H24A C24 H24B 107.6 . . ? C26 C25 C24 112.0(5) . . ? C26 C25 H25A 109.2 . . ? C24 C25 H25A 109.2 . . ? C26 C25 H25B 109.2 . . ? C24 C25 H25B 109.2 . . ? H25A C25 H25B 107.9 . . ? C27 C26 C25 113.3(5) . . ? C27 C26 H26A 108.9 . . ? C25 C26 H26A 108.9 . . ? C27 C26 H26B 108.9 . . ? C25 C26 H26B 108.9 . . ? H26A C26 H26B 107.7 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C28 O2 H2A 109.5 . . ? O2 C28 C29 114.3(7) . . ? O2 C28 H28A 108.7 . . ? C29 C28 H28A 108.7 . . ? O2 C28 H28B 108.7 . . ? C29 C28 H28B 108.7 . . ? H28A C28 H28B 107.6 . . ? 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 . . ? C30 O3 H3A 109.5 . . ? C31 C30 O3 110.6(7) . . ? C31 C30 H30A 109.5 . . ? O3 C30 H30A 109.5 . . ? C31 C30 H30B 109.5 . . ? O3 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? C30 C31 H31A 109.5 . . ? C30 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C30 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C32 O4 H4A 109.5 . . ? O4 C32 C33 108.4(7) . . ? O4 C32 H32A 110.0 . . ? C33 C32 H32A 110.0 . . ? O4 C32 H32B 110.0 . . ? C33 C32 H32B 110.0 . . ? H32A C32 H32B 108.4 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pt1 N2 1.947(3) . yes Pt1 N1 2.024(4) . yes Pt1 N3 2.028(4) . yes Pt1 Cl1 2.3060(10) . yes O1 C8 1.342(5) . ? O1 C16 1.453(6) . ? N1 C1 1.345(5) . ? N1 C5 1.373(5) . ? N2 C6 1.335(6) . ? N2 C10 1.352(5) . ? N3 C15 1.347(6) . ? N3 C11 1.375(6) . ? C1 C2 1.381(7) . ? C1 H1 0.9500 . ? C2 C3 1.389(7) . ? C2 H2 0.9500 . ? C3 C4 1.399(6) . ? C3 H3 0.9500 . ? C4 C5 1.373(6) . ? C4 H4 0.9500 . ? C5 C6 1.486(5) . ? C6 C7 1.390(6) . ? C7 C8 1.394(6) . ? C7 H7 0.9500 . ? C8 C9 1.411(7) . ? C9 C10 1.365(6) . ? C9 H9 0.9500 . ? C10 C11 1.492(7) . ? C11 C12 1.370(7) . ? C12 C13 1.385(8) . ? C12 H12 0.9500 . ? C13 C14 1.382(8) . ? C13 H13 0.9500 . ? C14 C15 1.381(8) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.513(6) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.521(7) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C19 1.521(6) . ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C20 1.527(7) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 C21 1.519(6) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.530(7) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.523(7) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.530(7) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.527(7) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.522(8) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.516(8) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? O2 C28 1.416(8) . ? O2 H2A 0.8400 . ? C28 C29 1.469(10) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? O3 C30 1.469(9) . ? O3 H3A 0.8400 . ? C30 C31 1.428(10) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 H31A 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? O4 C32 1.445(8) . ? O4 H4A 0.8400 . ? C32 C33 1.456(10) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag O3 H3A O4 0.84 1.92 2.749(8) 167.0 . yes C1 H1 Cl1 0.95 2.83 3.406(5) 120.3 . yes C4 H4 Cl2 0.95 2.61 3.557(5) 172.3 1_545 yes C7 H7 Cl2 0.95 2.70 3.642(5) 171.1 1_545 yes C15 H15 Cl1 0.95 2.88 3.449(6) 119.8 . yes O2 H2A Cl2 0.84 2.32 3.106(6) 154.9 1_545 yes O3 H3A O4 0.84 1.92 2.749(8) 167.0 . yes O4 H4A Cl2 0.84 2.19 3.030(6) 174.3 . yes 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 C5 N1 C1 C2 0.5(6) . . . . ? Pt1 N1 C1 C2 178.7(3) . . . . ? N1 C1 C2 C3 -0.2(7) . . . . ? C1 C2 C3 C4 0.2(7) . . . . ? C2 C3 C4 C5 -0.6(6) . . . . ? C1 N1 C5 C4 -0.9(6) . . . . ? Pt1 N1 C5 C4 -179.3(3) . . . . ? C1 N1 C5 C6 177.0(3) . . . . ? Pt1 N1 C5 C6 -1.4(4) . . . . ? C3 C4 C5 N1 0.9(6) . . . . ? C3 C4 C5 C6 -176.8(4) . . . . ? C10 N2 C6 C7 0.4(6) . . . . ? Pt1 N2 C6 C7 179.0(3) . . . . ? C10 N2 C6 C5 -178.7(3) . . . . ? Pt1 N2 C6 C5 -0.1(4) . . . . ? N1 C5 C6 N2 1.0(5) . . . . ? C4 C5 C6 N2 178.9(4) . . . . ? N1 C5 C6 C7 -178.0(4) . . . . ? C4 C5 C6 C7 -0.1(6) . . . . ? N2 C6 C7 C8 -1.6(6) . . . . ? C5 C6 C7 C8 177.3(4) . . . . ? C16 O1 C8 C7 3.2(6) . . . . ? C16 O1 C8 C9 -176.8(4) . . . . ? C6 C7 C8 O1 -177.6(4) . . . . ? C6 C7 C8 C9 2.3(6) . . . . ? O1 C8 C9 C10 178.1(4) . . . . ? C7 C8 C9 C10 -1.8(6) . . . . ? C6 N2 C10 C9 0.1(6) . . . . ? Pt1 N2 C10 C9 -178.4(3) . . . . ? C6 N2 C10 C11 -179.8(3) . . . . ? Pt1 N2 C10 C11 1.6(4) . . . . ? C8 C9 C10 N2 0.6(6) . . . . ? C8 C9 C10 C11 -179.4(4) . . . . ? C15 N3 C11 C12 -0.1(6) . . . . ? Pt1 N3 C11 C12 -179.5(3) . . . . ? C15 N3 C11 C10 -178.9(4) . . . . ? Pt1 N3 C11 C10 1.7(4) . . . . ? N2 C10 C11 C12 179.1(4) . . . . ? C9 C10 C11 C12 -0.9(7) . . . . ? N2 C10 C11 N3 -2.2(5) . . . . ? C9 C10 C11 N3 177.9(4) . . . . ? N3 C11 C12 C13 1.1(7) . . . . ? C10 C11 C12 C13 179.8(4) . . . . ? C11 C12 C13 C14 -1.1(7) . . . . ? C12 C13 C14 C15 0.1(7) . . . . ? C11 N3 C15 C14 -0.9(6) . . . . ? Pt1 N3 C15 C14 178.3(3) . . . . ? C13 C14 C15 N3 0.9(7) . . . . ? C8 O1 C16 C17 168.1(4) . . . . ? O1 C16 C17 C18 -63.3(5) . . . . ? C16 C17 C18 C19 -170.8(4) . . . . ? C17 C18 C19 C20 -176.8(5) . . . . ? C18 C19 C20 C21 -177.1(5) . . . . ? C19 C20 C21 C22 -178.0(5) . . . . ? C20 C21 C22 C23 -178.1(5) . . . . ? C21 C22 C23 C24 179.2(5) . . . . ? C22 C23 C24 C25 179.9(5) . . . . ? C23 C24 C25 C26 -179.8(5) . . . . ? C24 C25 C26 C27 177.2(6) . . . . ?