#------------------------------------------------------------------------------ #$Date: 2021-09-15 12:06:18 +0300 (Wed, 15 Sep 2021) $ #$Revision: 269153 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564657.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_1564657 loop_ _publ_author_name 'Abo-Amer, Anwar' 'Boyle, Paul D.' 'Puddephatt, Richard J.' _publ_section_title ; Push-pull ligands and the oxidation of monomethylplatinum(II) complexes with oxygen or hydrogen peroxide ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119580 _journal_paper_doi 10.1016/j.ica.2020.119580 _journal_volume 507 _journal_year 2020 _chemical_formula_sum 'C20 H21 Cl N4 O4 Pt' _chemical_formula_weight 611.95 _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 mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90.697(14) _cell_angle_beta 104.852(19) _cell_angle_gamma 91.425(18) _cell_formula_units_Z 2 _cell_length_a 8.169(4) _cell_length_b 9.244(4) _cell_length_c 15.374(6) _cell_measurement_reflns_used 3699 _cell_measurement_temperature 110 _cell_measurement_theta_max 23.89 _cell_measurement_theta_min 2.20 _cell_volume 1121.6(9) _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_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.988 _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 0.1112 _diffrn_reflns_av_unetI/netI 0.1267 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 22810 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.715 _diffrn_reflns_theta_min 2.574 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 6.407 _exptl_absorpt_correction_T_max 0.7459 _exptl_absorpt_correction_T_min 0.5743 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.812 _exptl_crystal_description rectangular _exptl_crystal_F_000 592 _exptl_crystal_size_max 0.103 _exptl_crystal_size_mid 0.040 _exptl_crystal_size_min 0.024 _refine_diff_density_max 1.780 _refine_diff_density_min -2.494 _refine_diff_density_rms 0.245 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.962 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 282 _refine_ls_number_reflns 6297 _refine_ls_number_restraints 282 _refine_ls_restrained_S_all 0.943 _refine_ls_R_factor_all 0.0805 _refine_ls_R_factor_gt 0.0471 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0234P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0760 _refine_ls_wR_factor_ref 0.0847 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4578 _reflns_number_total 6297 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-507-119580.cif _cod_data_source_block 6 _cod_original_cell_volume 1121.5(8) _cod_database_code 1564657 _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 0.558 _shelx_estimated_absorpt_t_max 0.861 _shelx_res_file ; TITL b18197 in P-1 b18197.res created by SHELXL-2016/6 at 14:56:08 on 16-Jan-2018 CELL 0.71073 8.16853 9.24369 15.37412 90.6969 104.8524 91.4251 ZERR 2 0.00369 0.00404 0.00606 0.0135 0.0194 0.0177 LATT 1 SFAC C H N O CL PT UNIT 40 42 8 8 2 2 TEMP -163.140 SIZE 0.024 0.04 0.103 ACTA REM omit reflections blocked by beamstop OMIT 0 0 1 OMIT 0 1 0 OMIT 1 0 0 RIGU L.S. 12 4 34 FMAP 2 PLAN 50 BOND $H CONF HTAB ABIN WGHT 0.023400 FVAR 0.11226 0.79482 PT1 6 0.707645 0.509635 0.267954 11.00000 0.02127 0.01813 = 0.01669 -0.00050 0.00778 0.00057 O1 4 0.556845 0.570970 0.145878 11.00000 0.02511 0.02431 = 0.01914 0.00097 0.00641 -0.00422 O2 4 0.863125 0.453860 0.385094 11.00000 0.02592 0.02080 = 0.01907 0.00039 0.00527 0.00131 AFIX 3 H2H 2 0.843456 0.364880 0.389044 11.00000 -1.50000 AFIX 0 N1 3 0.911188 0.552392 0.220549 11.00000 0.02159 0.01879 = 0.02007 -0.00029 0.00524 0.00160 N2 3 0.518689 0.515854 0.330410 11.00000 0.02343 0.02375 = 0.01578 0.00622 0.01273 0.00343 N3 3 0.745720 0.727455 0.314718 11.00000 0.02239 0.02444 = 0.01386 0.00149 0.00464 0.00432 C1 1 0.675005 0.294612 0.227598 11.00000 0.03580 0.00914 = 0.02791 -0.00246 0.01135 -0.00005 AFIX 137 H1A 2 0.785862 0.250189 0.237827 11.00000 -1.50000 H1B 2 0.616712 0.287700 0.163421 11.00000 -1.50000 H1C 2 0.606954 0.243917 0.262395 11.00000 -1.50000 AFIX 0 C2 1 0.958953 0.473150 0.157522 11.00000 0.02301 0.02850 = 0.01885 -0.00228 0.01078 0.00644 AFIX 43 H2 2 0.900278 0.384682 0.135686 11.00000 -1.20000 AFIX 0 C3 1 1.093989 0.520563 0.124339 11.00000 0.03525 0.03545 = 0.02432 0.00664 0.01679 0.01771 AFIX 43 H3 2 1.131304 0.462646 0.082094 11.00000 -1.20000 AFIX 0 C4 1 1.171819 0.650411 0.152960 11.00000 0.02900 0.03181 = 0.03569 0.02162 0.01435 0.01139 AFIX 43 H4 2 1.261551 0.685167 0.129188 11.00000 -1.20000 AFIX 0 C5 1 1.120455 0.732334 0.216852 11.00000 0.02822 0.02599 = 0.02773 0.01316 0.00571 0.00058 AFIX 43 H5 2 1.174744 0.823010 0.237443 11.00000 -1.20000 AFIX 0 C6 1 0.988550 0.679734 0.250196 11.00000 0.02216 0.02042 = 0.01888 0.00217 0.00021 0.00165 C7 1 0.929604 0.760304 0.323481 11.00000 0.02643 0.01783 = 0.02667 -0.00381 -0.00037 -0.00623 AFIX 23 H7A 2 0.996953 0.730787 0.383426 11.00000 -1.20000 H7B 2 0.947932 0.865775 0.318278 11.00000 -1.20000 AFIX 0 C8 1 0.696544 0.723577 0.402351 11.00000 0.03852 0.02261 = 0.01799 0.00227 0.01133 0.00697 AFIX 23 H8A 2 0.789503 0.684314 0.450008 11.00000 -1.20000 H8B 2 0.673962 0.822504 0.420853 11.00000 -1.20000 AFIX 0 C9 1 0.540873 0.629178 0.389027 11.00000 0.03043 0.03005 = 0.01731 0.00983 0.00879 0.00721 C10 1 0.420132 0.650446 0.437921 11.00000 0.03952 0.03064 = 0.02399 0.01121 0.01330 0.01633 AFIX 43 H10 2 0.431306 0.731585 0.477745 11.00000 -1.20000 AFIX 0 C11 1 0.284634 0.553448 0.428293 11.00000 0.03105 0.04072 = 0.02498 0.01438 0.01344 0.01984 AFIX 43 H11 2 0.204926 0.565951 0.463007 11.00000 -1.20000 AFIX 0 C12 1 0.265721 0.438818 0.368271 11.00000 0.02740 0.03942 = 0.02006 0.01052 0.00865 0.00233 AFIX 43 H12 2 0.173055 0.371645 0.360974 11.00000 -1.20000 AFIX 0 C13 1 0.385200 0.422785 0.318146 11.00000 0.01742 0.02855 = 0.02469 0.00756 0.00283 0.00383 AFIX 43 H13 2 0.371943 0.345740 0.275223 11.00000 -1.20000 AFIX 0 C14 1 0.635560 0.831538 0.254061 11.00000 0.02821 0.02021 = 0.01918 -0.00191 0.00777 0.00439 AFIX 23 H14A 2 0.666475 0.931477 0.277432 11.00000 -1.20000 H14B 2 0.515770 0.811759 0.253816 11.00000 -1.20000 AFIX 0 C15 1 0.654391 0.819347 0.158474 11.00000 0.02697 0.01705 = 0.01751 0.00006 0.00766 0.00510 C16 1 0.610145 0.689637 0.109769 11.00000 0.01767 0.02317 = 0.01648 0.00183 0.00240 -0.00056 C17 1 0.622401 0.682124 0.019714 11.00000 0.02910 0.02226 = 0.02281 0.00037 0.00889 -0.00256 AFIX 43 H17 2 0.592544 0.594653 -0.014391 11.00000 -1.20000 AFIX 0 C18 1 0.677711 0.801827 -0.018560 11.00000 0.03726 0.02684 = 0.01795 0.00322 0.01143 -0.00194 AFIX 43 H18 2 0.684989 0.797317 -0.079216 11.00000 -1.20000 AFIX 0 C19 1 0.721984 0.926878 0.031065 11.00000 0.04525 0.02381 = 0.02124 0.00362 0.01056 -0.00260 N4 3 0.782467 1.050779 -0.009652 11.00000 0.09047 0.02496 = 0.03806 0.00147 0.03079 -0.01106 O3 4 0.802293 1.037253 -0.085409 11.00000 0.22697 0.04172 = 0.05658 -0.00542 0.08845 -0.03539 O4 4 0.813761 1.165687 0.033191 11.00000 0.11603 0.02132 = 0.04637 -0.00347 0.03353 -0.02212 C20 1 0.711022 0.939274 0.118910 11.00000 0.03574 0.01977 = 0.01881 -0.00268 0.00422 -0.00222 AFIX 43 H20 2 0.741445 1.027767 0.151840 11.00000 -1.20000 AFIX 0 PART 1 CL1 5 0.894642 0.127498 0.435051 21.00000 0.59315 0.18237 = 0.21164 0.02243 -0.11708 -0.02911 PART 2 CL1' 5 0.968480 0.117022 0.426865 -21.00000 0.02220 0.01316 = 0.03310 -0.01609 -0.01802 0.00877 PART 0 HKLF 4 REM b18197 in P-1 REM R1 = 0.0471 for 4578 Fo > 4sig(Fo) and 0.0805 for all 6297 data REM 282 parameters refined using 282 restraints END WGHT 0.0234 0.0000 REM Instructions for potential hydrogen bonds HTAB O2 Cl1 HTAB O2 Cl1' EQIV $1 x, y-1, z HTAB C2 O4_$1 EQIV $2 -x+2, -y+1, -z+1 HTAB C7 Cl1_$2 EQIV $3 x, y+1, z HTAB C7 Cl1'_$3 HTAB C8 Cl1'_$2 EQIV $4 -x+1, -y+1, -z HTAB C17 O1_$4 REM Highest difference peak 1.780, deepest hole -2.494, 1-sigma level 0.245 Q1 1 0.7171 0.3723 0.3005 11.00000 0.05 1.78 Q2 1 0.7168 0.5869 0.2943 11.00000 0.05 1.62 Q3 1 0.7172 0.4844 0.2939 11.00000 0.05 1.48 Q4 1 0.6940 0.4392 0.2430 11.00000 0.05 1.37 Q5 1 0.6966 0.5375 0.2390 11.00000 0.05 1.24 Q6 1 0.7758 0.6217 0.2309 11.00000 0.05 1.24 Q7 1 0.5627 0.5028 0.2057 11.00000 0.05 1.22 Q8 1 0.7652 0.5166 0.3538 11.00000 0.05 1.17 Q9 1 0.7156 0.6572 0.2455 11.00000 0.05 1.15 Q10 1 0.8547 0.5151 0.3284 11.00000 0.05 1.09 Q11 1 0.9996 0.4539 0.2418 11.00000 0.05 1.08 Q12 1 0.6568 0.6214 0.2158 11.00000 0.05 1.07 Q13 1 0.8923 0.4979 0.2009 11.00000 0.05 1.03 Q14 1 0.6832 0.6397 0.2315 11.00000 0.05 1.01 Q15 1 0.3140 0.2817 0.2324 11.00000 0.05 1.01 Q16 1 0.6022 0.5602 0.3856 11.00000 0.05 1.01 Q17 1 0.8590 0.7323 0.1672 11.00000 0.05 0.93 Q18 1 0.8025 0.2090 0.4559 11.00000 0.05 0.93 Q19 1 0.8834 0.4233 0.1375 11.00000 0.05 0.92 Q20 1 0.8577 0.5660 0.2687 11.00000 0.05 0.91 Q21 1 0.6189 0.3704 0.2437 11.00000 0.05 0.90 Q22 1 0.6045 0.6792 0.4010 11.00000 0.05 0.89 Q23 1 0.4608 0.7586 0.4683 11.00000 0.05 0.88 Q24 1 0.6036 0.0851 0.2546 11.00000 0.05 0.88 Q25 1 0.8525 0.9463 0.1003 11.00000 0.05 0.87 Q26 1 0.6035 0.3700 0.3339 11.00000 0.05 0.86 Q27 1 0.6301 0.5965 0.2726 11.00000 0.05 0.86 Q28 1 0.8291 0.3127 0.3127 11.00000 0.05 0.86 Q29 1 0.8474 0.5409 0.4058 11.00000 0.05 0.85 Q30 1 0.5632 0.8004 0.1250 11.00000 0.05 0.85 Q31 1 0.6605 0.9331 0.3794 11.00000 0.05 0.85 Q32 1 0.6017 0.4010 0.2619 11.00000 0.05 0.84 Q33 1 0.8318 0.4278 0.3199 11.00000 0.05 0.84 Q34 1 1.0968 0.4412 0.2148 11.00000 0.05 0.84 Q35 1 0.6369 0.2776 0.1893 11.00000 0.05 0.84 Q36 1 0.8135 0.5338 0.1095 11.00000 0.05 0.84 Q37 1 0.1278 0.5820 0.4867 11.00000 0.05 0.83 Q38 1 0.6148 0.4008 0.2832 11.00000 0.05 0.83 Q39 1 0.5162 0.3124 0.1749 11.00000 0.05 0.83 Q40 1 0.5802 0.8841 0.2782 11.00000 0.05 0.83 Q41 1 1.0567 0.6988 0.2061 11.00000 0.05 0.82 Q42 1 0.0853 0.3229 0.4323 11.00000 0.05 0.82 Q43 1 0.9542 0.3804 0.1923 11.00000 0.05 0.81 Q44 1 1.0567 0.0216 0.4989 11.00000 0.05 0.81 Q45 1 0.4945 1.0078 0.2025 11.00000 0.05 0.80 Q46 1 0.7234 1.0818 0.2343 11.00000 0.05 0.80 Q47 1 0.8031 0.5607 0.2178 11.00000 0.05 0.79 Q48 1 0.7613 0.2421 0.3741 11.00000 0.05 0.79 Q49 1 0.4567 0.5261 0.3504 11.00000 0.05 0.78 Q50 1 0.9143 0.9197 -0.0485 11.00000 0.05 0.78 ; 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 0.70765(3) 0.50963(3) 0.26795(2) 0.01817(7) Uani 1 1 d . . . . . O1 O 0.5568(5) 0.5710(4) 0.1459(3) 0.0228(9) Uani 1 1 d . . . . . O2 O 0.8631(5) 0.4539(4) 0.3851(3) 0.0220(9) Uani 1 1 d . . . . . H2H H 0.843456 0.364880 0.389044 0.033 Uiso 1 1 d R U . . . N1 N 0.9112(6) 0.5524(5) 0.2205(3) 0.0202(11) Uani 1 1 d . . . . . N2 N 0.5187(6) 0.5159(5) 0.3304(3) 0.0195(11) Uani 1 1 d . . . . . N3 N 0.7457(6) 0.7275(5) 0.3147(3) 0.0202(11) Uani 1 1 d . . . . . C1 C 0.6750(8) 0.2946(6) 0.2276(4) 0.0237(14) Uani 1 1 d . . . . . H1A H 0.785862 0.250189 0.237827 0.036 Uiso 1 1 calc R U . . . H1B H 0.616712 0.287700 0.163421 0.036 Uiso 1 1 calc R U . . . H1C H 0.606954 0.243917 0.262395 0.036 Uiso 1 1 calc R U . . . C2 C 0.9590(8) 0.4731(7) 0.1575(4) 0.0224(13) Uani 1 1 d . . . . . H2 H 0.900278 0.384682 0.135686 0.027 Uiso 1 1 calc R U . . . C3 C 1.0940(8) 0.5206(7) 0.1243(4) 0.0297(15) Uani 1 1 d . . . . . H3 H 1.131304 0.462646 0.082094 0.036 Uiso 1 1 calc R U . . . C4 C 1.1718(8) 0.6504(7) 0.1530(4) 0.0307(15) Uani 1 1 d . . . . . H4 H 1.261551 0.685167 0.129188 0.037 Uiso 1 1 calc R U . . . C5 C 1.1205(8) 0.7323(7) 0.2169(4) 0.0275(14) Uani 1 1 d . . . . . H5 H 1.174744 0.823010 0.237443 0.033 Uiso 1 1 calc R U . . . C6 C 0.9886(8) 0.6797(7) 0.2502(4) 0.0214(13) Uani 1 1 d . . . . . C7 C 0.9296(8) 0.7603(7) 0.3235(4) 0.0251(14) Uani 1 1 d . . . . . H7A H 0.996953 0.730787 0.383426 0.030 Uiso 1 1 calc R U . . . H7B H 0.947932 0.865775 0.318278 0.030 Uiso 1 1 calc R U . . . C8 C 0.6965(8) 0.7236(7) 0.4024(4) 0.0255(14) Uani 1 1 d . . . . . H8A H 0.789503 0.684314 0.450008 0.031 Uiso 1 1 calc R U . . . H8B H 0.673962 0.822504 0.420853 0.031 Uiso 1 1 calc R U . . . C9 C 0.5409(8) 0.6292(7) 0.3890(4) 0.0253(14) Uani 1 1 d . . . . . C10 C 0.4201(8) 0.6504(7) 0.4379(4) 0.0301(15) Uani 1 1 d . . . . . H10 H 0.431306 0.731585 0.477745 0.036 Uiso 1 1 calc R U . . . C11 C 0.2846(8) 0.5534(7) 0.4283(4) 0.0307(15) Uani 1 1 d . . . . . H11 H 0.204926 0.565951 0.463007 0.037 Uiso 1 1 calc R U . . . C12 C 0.2657(8) 0.4388(8) 0.3683(4) 0.0284(15) Uani 1 1 d . . . . . H12 H 0.173055 0.371645 0.360974 0.034 Uiso 1 1 calc R U . . . C13 C 0.3852(7) 0.4228(7) 0.3181(4) 0.0239(14) Uani 1 1 d . . . . . H13 H 0.371943 0.345740 0.275223 0.029 Uiso 1 1 calc R U . . . C14 C 0.6356(8) 0.8315(6) 0.2541(4) 0.0222(13) Uani 1 1 d . . . . . H14A H 0.666475 0.931477 0.277432 0.027 Uiso 1 1 calc R U . . . H14B H 0.515770 0.811759 0.253816 0.027 Uiso 1 1 calc R U . . . C15 C 0.6544(7) 0.8193(6) 0.1585(4) 0.0201(12) Uani 1 1 d . . . . . C16 C 0.6101(7) 0.6896(6) 0.1098(4) 0.0195(12) Uani 1 1 d . . . . . C17 C 0.6224(8) 0.6821(7) 0.0197(4) 0.0244(14) Uani 1 1 d . . . . . H17 H 0.592544 0.594653 -0.014391 0.029 Uiso 1 1 calc R U . . . C18 C 0.6777(8) 0.8018(7) -0.0186(4) 0.0266(14) Uani 1 1 d . . . . . H18 H 0.684989 0.797317 -0.079216 0.032 Uiso 1 1 calc R U . . . C19 C 0.7220(9) 0.9269(7) 0.0311(4) 0.0298(15) Uani 1 1 d . . . . . N4 N 0.7825(9) 1.0508(7) -0.0097(4) 0.0488(18) Uani 1 1 d . . . . . O3 O 0.8023(11) 1.0373(6) -0.0854(4) 0.100(3) Uani 1 1 d . . . . . O4 O 0.8138(8) 1.1657(5) 0.0332(3) 0.0594(18) Uani 1 1 d . . . . . C20 C 0.7110(8) 0.9393(7) 0.1189(4) 0.0254(14) Uani 1 1 d . . . . . H20 H 0.741445 1.027767 0.151840 0.030 Uiso 1 1 calc R U . . . Cl1 Cl 0.895(3) 0.1275(11) 0.4351(7) 0.370(8) Uani 0.795(13) 1 d . . P A 1 Cl1' Cl 0.9685(11) 0.1170(10) 0.4269(7) 0.027(4) Uani 0.205(13) 1 d . . P A 2 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 0.02127(12) 0.01813(14) 0.01669(12) -0.00050(8) 0.00778(9) 0.00057(9) O1 0.025(2) 0.024(2) 0.019(2) 0.0010(17) 0.0064(18) -0.0042(18) O2 0.026(2) 0.021(2) 0.019(2) 0.0004(17) 0.0053(18) 0.0013(18) N1 0.022(3) 0.019(3) 0.020(3) 0.000(2) 0.005(2) 0.002(2) N2 0.023(3) 0.024(3) 0.016(2) 0.006(2) 0.013(2) 0.003(2) N3 0.022(3) 0.024(3) 0.014(2) 0.001(2) 0.005(2) 0.004(2) C1 0.036(4) 0.009(3) 0.028(3) -0.002(2) 0.011(3) 0.000(3) C2 0.023(3) 0.029(4) 0.019(3) -0.002(2) 0.011(3) 0.006(3) C3 0.035(4) 0.035(4) 0.024(4) 0.007(3) 0.017(3) 0.018(3) C4 0.029(4) 0.032(4) 0.036(4) 0.022(3) 0.014(3) 0.011(3) C5 0.028(3) 0.026(4) 0.028(3) 0.013(3) 0.006(3) 0.001(3) C6 0.022(3) 0.020(3) 0.019(3) 0.002(2) 0.000(2) 0.002(2) C7 0.026(3) 0.018(3) 0.027(3) -0.004(3) 0.000(3) -0.006(3) C8 0.039(4) 0.023(4) 0.018(3) 0.002(2) 0.011(3) 0.007(3) C9 0.030(3) 0.030(4) 0.017(3) 0.010(2) 0.009(3) 0.007(3) C10 0.040(4) 0.031(4) 0.024(3) 0.011(3) 0.013(3) 0.016(3) C11 0.031(4) 0.041(4) 0.025(3) 0.014(3) 0.013(3) 0.020(3) C12 0.027(3) 0.039(4) 0.020(3) 0.011(3) 0.009(3) 0.002(3) C13 0.017(3) 0.029(4) 0.025(3) 0.008(3) 0.003(3) 0.004(2) C14 0.028(3) 0.020(3) 0.019(3) -0.002(2) 0.008(3) 0.004(3) C15 0.027(3) 0.017(3) 0.018(3) 0.000(2) 0.008(3) 0.005(2) C16 0.018(3) 0.023(3) 0.016(3) 0.002(2) 0.002(2) -0.001(2) C17 0.029(4) 0.022(3) 0.023(3) 0.000(2) 0.009(3) -0.003(3) C18 0.037(4) 0.027(3) 0.018(3) 0.003(2) 0.011(3) -0.002(3) C19 0.045(4) 0.024(3) 0.021(3) 0.004(2) 0.011(3) -0.003(3) N4 0.090(5) 0.025(3) 0.038(4) 0.001(3) 0.031(4) -0.011(3) O3 0.227(9) 0.042(4) 0.057(4) -0.005(3) 0.088(5) -0.035(5) O4 0.116(5) 0.021(3) 0.046(3) -0.003(2) 0.034(3) -0.022(3) C20 0.036(4) 0.020(3) 0.019(3) -0.003(2) 0.004(3) -0.002(3) Cl1 0.59(2) 0.182(9) 0.212(10) 0.022(7) -0.117(12) -0.029(11) Cl1' 0.022(6) 0.013(5) 0.033(6) -0.016(3) -0.018(3) 0.009(3) 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' Cl Cl 0.1484 0.1585 '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 O2 Pt1 N1 89.14(18) . . O2 Pt1 N2 88.26(18) . . N1 Pt1 N2 165.6(2) . . O2 Pt1 O1 177.46(16) . . N1 Pt1 O1 88.39(18) . . N2 Pt1 O1 94.00(18) . . O2 Pt1 C1 90.1(2) . . N1 Pt1 C1 96.8(2) . . N2 Pt1 C1 97.3(2) . . O1 Pt1 C1 90.8(2) . . O2 Pt1 N3 87.64(17) . . N1 Pt1 N3 83.69(19) . . N2 Pt1 N3 82.11(19) . . O1 Pt1 N3 91.52(17) . . C1 Pt1 N3 177.7(2) . . C16 O1 Pt1 116.0(3) . . Pt1 O2 H2H 104.7 . . C6 N1 C2 120.9(5) . . C6 N1 Pt1 113.2(4) . . C2 N1 Pt1 125.5(4) . . C13 N2 C9 122.0(5) . . C13 N2 Pt1 126.8(4) . . C9 N2 Pt1 111.2(4) . . C7 N3 C14 111.5(5) . . C7 N3 C8 114.7(5) . . C14 N3 C8 108.7(5) . . C7 N3 Pt1 104.7(4) . . C14 N3 Pt1 113.8(4) . . C8 N3 Pt1 103.2(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 . . N1 C2 C3 120.2(6) . . N1 C2 H2 119.9 . . C3 C2 H2 119.9 . . C4 C3 C2 119.3(6) . . C4 C3 H3 120.3 . . C2 C3 H3 120.3 . . C3 C4 C5 120.1(6) . . C3 C4 H4 120.0 . . C5 C4 H4 120.0 . . C6 C5 C4 118.9(6) . . C6 C5 H5 120.5 . . C4 C5 H5 120.5 . . N1 C6 C5 120.5(6) . . N1 C6 C7 117.4(5) . . C5 C6 C7 122.1(6) . . N3 C7 C6 110.3(5) . . N3 C7 H7A 109.6 . . C6 C7 H7A 109.6 . . N3 C7 H7B 109.6 . . C6 C7 H7B 109.6 . . H7A C7 H7B 108.1 . . C9 C8 N3 107.9(5) . . C9 C8 H8A 110.1 . . N3 C8 H8A 110.1 . . C9 C8 H8B 110.1 . . N3 C8 H8B 110.1 . . H8A C8 H8B 108.4 . . N2 C9 C10 118.8(6) . . N2 C9 C8 119.0(5) . . C10 C9 C8 122.2(6) . . C11 C10 C9 120.1(6) . . C11 C10 H10 120.0 . . C9 C10 H10 120.0 . . C12 C11 C10 119.8(6) . . C12 C11 H11 120.1 . . C10 C11 H11 120.1 . . C11 C12 C13 118.9(6) . . C11 C12 H12 120.5 . . C13 C12 H12 120.5 . . N2 C13 C12 120.4(6) . . N2 C13 H13 119.8 . . C12 C13 H13 119.8 . . N3 C14 C15 111.4(5) . . N3 C14 H14A 109.3 . . C15 C14 H14A 109.3 . . N3 C14 H14B 109.3 . . C15 C14 H14B 109.3 . . H14A C14 H14B 108.0 . . C16 C15 C20 120.3(5) . . C16 C15 C14 119.8(5) . . C20 C15 C14 119.8(5) . . O1 C16 C15 122.1(5) . . O1 C16 C17 118.9(5) . . C15 C16 C17 119.0(5) . . C18 C17 C16 120.0(6) . . C18 C17 H17 120.0 . . C16 C17 H17 120.0 . . C19 C18 C17 119.8(6) . . C19 C18 H18 120.1 . . C17 C18 H18 120.1 . . C18 C19 C20 122.2(6) . . C18 C19 N4 119.1(6) . . C20 C19 N4 118.7(6) . . O3 N4 O4 122.1(6) . . O3 N4 C19 118.8(6) . . O4 N4 C19 119.2(6) . . C19 C20 C15 118.7(6) . . C19 C20 H20 120.6 . . C15 C20 H20 120.6 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 O2 2.001(4) . Pt1 N1 2.012(5) . Pt1 N2 2.018(5) . Pt1 O1 2.058(4) . Pt1 C1 2.065(6) . Pt1 N3 2.118(5) . O1 C16 1.348(6) . O2 H2H 0.8400 . N1 C6 1.340(7) . N1 C2 1.349(7) . N2 C13 1.345(7) . N2 C9 1.351(8) . N3 C7 1.496(7) . N3 C14 1.497(7) . N3 C8 1.502(7) . C1 H1A 0.9800 . C1 H1B 0.9800 . C1 H1C 0.9800 . C2 C3 1.392(8) . C2 H2 0.9500 . C3 C4 1.358(9) . C3 H3 0.9500 . C4 C5 1.387(9) . C4 H4 0.9500 . C5 C6 1.387(8) . C5 H5 0.9500 . C6 C7 1.527(8) . C7 H7A 0.9900 . C7 H7B 0.9900 . C8 C9 1.492(8) . C8 H8A 0.9900 . C8 H8B 0.9900 . C9 C10 1.401(8) . C10 C11 1.384(9) . C10 H10 0.9500 . C11 C12 1.376(9) . C11 H11 0.9500 . C12 C13 1.399(8) . C12 H12 0.9500 . C13 H13 0.9500 . C14 C15 1.519(8) . C14 H14A 0.9900 . C14 H14B 0.9900 . C15 C16 1.395(8) . C15 C20 1.396(8) . C16 C17 1.414(8) . C17 C18 1.379(8) . C17 H17 0.9500 . C18 C19 1.366(9) . C18 H18 0.9500 . C19 C20 1.380(8) . C19 N4 1.448(8) . N4 O3 1.222(7) . N4 O4 1.229(7) . C20 H20 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 C6 N1 C2 C3 2.2(9) . . . . Pt1 N1 C2 C3 174.4(4) . . . . N1 C2 C3 C4 -3.0(9) . . . . C2 C3 C4 C5 2.1(10) . . . . C3 C4 C5 C6 -0.4(10) . . . . C2 N1 C6 C5 -0.4(9) . . . . Pt1 N1 C6 C5 -173.5(5) . . . . C2 N1 C6 C7 -178.4(5) . . . . Pt1 N1 C6 C7 8.5(7) . . . . C4 C5 C6 N1 -0.6(9) . . . . C4 C5 C6 C7 177.4(6) . . . . C14 N3 C7 C6 -89.3(6) . . . . C8 N3 C7 C6 146.5(5) . . . . Pt1 N3 C7 C6 34.2(5) . . . . N1 C6 C7 N3 -30.5(8) . . . . C5 C6 C7 N3 151.5(6) . . . . C7 N3 C8 C9 -154.9(5) . . . . C14 N3 C8 C9 79.5(6) . . . . Pt1 N3 C8 C9 -41.7(5) . . . . C13 N2 C9 C10 -0.4(9) . . . . Pt1 N2 C9 C10 179.6(4) . . . . C13 N2 C9 C8 177.0(5) . . . . Pt1 N2 C9 C8 -3.0(7) . . . . N3 C8 C9 N2 32.2(8) . . . . N3 C8 C9 C10 -150.4(6) . . . . N2 C9 C10 C11 2.4(9) . . . . C8 C9 C10 C11 -175.0(6) . . . . C9 C10 C11 C12 -2.2(9) . . . . C10 C11 C12 C13 0.1(9) . . . . C9 N2 C13 C12 -1.7(9) . . . . Pt1 N2 C13 C12 178.4(4) . . . . C11 C12 C13 N2 1.8(9) . . . . C7 N3 C14 C15 63.7(6) . . . . C8 N3 C14 C15 -168.9(5) . . . . Pt1 N3 C14 C15 -54.5(5) . . . . N3 C14 C15 C16 62.0(7) . . . . N3 C14 C15 C20 -119.9(6) . . . . Pt1 O1 C16 C15 -50.9(7) . . . . Pt1 O1 C16 C17 128.8(5) . . . . C20 C15 C16 O1 179.2(5) . . . . C14 C15 C16 O1 -2.7(9) . . . . C20 C15 C16 C17 -0.5(9) . . . . C14 C15 C16 C17 177.6(6) . . . . O1 C16 C17 C18 -179.6(5) . . . . C15 C16 C17 C18 0.1(9) . . . . C16 C17 C18 C19 0.6(10) . . . . C17 C18 C19 C20 -1.0(11) . . . . C17 C18 C19 N4 179.0(6) . . . . C18 C19 N4 O3 -4.5(12) . . . . C20 C19 N4 O3 175.5(8) . . . . C18 C19 N4 O4 176.1(7) . . . . C20 C19 N4 O4 -3.8(11) . . . . C18 C19 C20 C15 0.7(11) . . . . N4 C19 C20 C15 -179.3(6) . . . . C16 C15 C20 C19 0.1(9) . . . . C14 C15 C20 C19 -178.0(6) . . . .