#------------------------------------------------------------------------------ #$Date: 2021-09-15 12:06:18 +0300 (Wed, 15 Sep 2021) $ #$Revision: 269153 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/46/1564654.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_1564654 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 Cl2 N3 O Pt' _chemical_formula_weight 585.39 _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 _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 100.860(11) _cell_angle_beta 106.344(16) _cell_angle_gamma 108.412(10) _cell_formula_units_Z 2 _cell_length_a 8.289(3) _cell_length_b 10.718(4) _cell_length_c 12.644(4) _cell_measurement_reflns_used 9319 _cell_measurement_temperature 110 _cell_measurement_theta_max 34.46 _cell_measurement_theta_min 2.69 _cell_volume 974.2(6) _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 0.976 _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 0.0490 _diffrn_reflns_av_unetI/netI 0.0519 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.976 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 60306 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.976 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 38.124 _diffrn_reflns_theta_min 2.783 _diffrn_source 'sealed tube' _exptl_absorpt_coefficient_mu 7.492 _exptl_absorpt_correction_T_max 0.7475 _exptl_absorpt_correction_T_min 0.4924 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.996 _exptl_crystal_description prism _exptl_crystal_F_000 564 _exptl_crystal_size_max 0.216 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.059 _refine_diff_density_max 5.618 _refine_diff_density_min -2.389 _refine_diff_density_rms 0.229 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 246 _refine_ls_number_reflns 10444 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.011 _refine_ls_R_factor_all 0.0523 _refine_ls_R_factor_gt 0.0374 _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^)+(0.0434P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0764 _refine_ls_wR_factor_ref 0.0809 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 8556 _reflns_number_total 10444 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-507-119580.cif _cod_data_source_block 3 _cod_original_cell_volume 974.1(6) _cod_database_code 1564654 _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 0.294 _shelx_estimated_absorpt_t_max 0.666 _shelx_res_file ; TITL b18205 in P-1 b18205.res created by SHELXL-2016/6 at 10:38:32 on 05-Jan-2018 CELL 0.71073 8.28852 10.71774 12.64431 100.8599 106.3438 108.4118 ZERR 2 0.00260 0.00389 0.00445 0.0110 0.0159 0.0101 LATT 1 SFAC C H N O CL PT UNIT 40 42 6 2 4 2 TEMP -163.160 SIZE 0.059 0.11 0.216 ACTA REM omit reflections blocked by the beamstop OMIT 0 0 1 OMIT -1 1 0 REM omit noisy high angle data (notice REMMED OUT) REM OMIT 75.88 cleans up DF map, but ACTA doesn't like this. L.S. 12 4 FMAP 2 PLAN 20 BOND $H CONF REM Instructions for potential hydrogen bonds HTAB C1 Cl1 EQIV $1 -x+1, -y+1, -z+2 HTAB C2 Cl2_$1 EQIV $2 -x+2, -y+1, -z+2 HTAB C4 Cl2_$2 HTAB C6 O1 EQIV $3 -x+1, -y+1, -z+1 HTAB C6 Cl1_$3 HTAB C7 Cl1_$3 EQIV $4 x+1, y, z HTAB C7 Cl1_$4 HTAB C9 Cl1_$4 HTAB C12 Cl1 EQIV $5 x-1, y, z-1 HTAB C12 Cl2_$5 HTAB O1 Cl2 WGHT 0.043400 FVAR 0.09965 MOLE 1 PT1 6 0.363043 0.314521 0.508759 11.00000 0.01604 0.01621 = 0.02086 0.00728 0.01025 0.00837 CL1 5 0.069802 0.299898 0.428282 11.00000 0.01626 0.02606 = 0.03157 0.01203 0.01274 0.01037 N1 3 0.408053 0.414931 0.671955 11.00000 0.02598 0.01883 = 0.02551 0.00803 0.01535 0.01145 N2 3 0.380096 0.228371 0.358841 11.00000 0.01591 0.01850 = 0.02052 0.00726 0.00839 0.00815 N3 3 0.615556 0.317690 0.580311 11.00000 0.01766 0.01769 = 0.01644 0.00425 0.00812 0.00700 C1 1 0.284744 0.442354 0.714286 11.00000 0.03082 0.02519 = 0.03298 0.01008 0.01998 0.01371 AFIX 43 H1 2 0.159583 0.405430 0.665397 11.00000 -1.20000 AFIX 0 C2 1 0.337978 0.522619 0.826651 11.00000 0.04499 0.03159 = 0.03991 0.00756 0.02959 0.01790 AFIX 43 H2 2 0.251556 0.544200 0.854187 11.00000 -1.20000 AFIX 0 C3 1 0.519462 0.571341 0.898819 11.00000 0.04747 0.02594 = 0.03019 -0.00044 0.01957 0.00798 AFIX 43 H3 2 0.558113 0.625788 0.976790 11.00000 -1.20000 AFIX 0 C4 1 0.645355 0.540302 0.856782 11.00000 0.03830 0.02566 = 0.02622 0.00265 0.01468 0.00524 AFIX 43 H4 2 0.769574 0.571283 0.905901 11.00000 -1.20000 AFIX 0 C5 1 0.585650 0.463573 0.742237 11.00000 0.02803 0.01601 = 0.02390 0.00550 0.01353 0.00686 C6 1 0.716317 0.440104 0.687261 11.00000 0.02277 0.01866 = 0.02080 0.00438 0.00856 0.00829 AFIX 23 H6A 2 0.812768 0.423672 0.742585 11.00000 -1.20000 H6B 2 0.775553 0.523078 0.666877 11.00000 -1.20000 AFIX 0 C7 1 0.698194 0.327674 0.488652 11.00000 0.01670 0.01949 = 0.02053 0.00615 0.00801 0.00721 AFIX 23 H7A 2 0.748730 0.425064 0.489769 11.00000 -1.20000 H7B 2 0.799258 0.295125 0.504610 11.00000 -1.20000 AFIX 0 C8 1 0.554714 0.241048 0.371930 11.00000 0.01803 0.01874 = 0.02192 0.00614 0.00905 0.00946 C9 1 0.594051 0.183535 0.279742 11.00000 0.02147 0.02688 = 0.02246 0.00660 0.00962 0.01263 AFIX 43 H9 2 0.715460 0.192053 0.289850 11.00000 -1.20000 AFIX 0 C10 1 0.453818 0.112861 0.171712 11.00000 0.02715 0.03308 = 0.01924 0.00386 0.00942 0.01379 AFIX 43 H10 2 0.478181 0.072176 0.107607 11.00000 -1.20000 AFIX 0 C11 1 0.278815 0.103197 0.159778 11.00000 0.02351 0.02788 = 0.02174 0.00582 0.00628 0.00778 AFIX 43 H11 2 0.181872 0.056321 0.086803 11.00000 -1.20000 AFIX 0 C12 1 0.245099 0.161675 0.253919 11.00000 0.01818 0.01968 = 0.02122 0.00604 0.00550 0.00568 AFIX 43 H12 2 0.124573 0.154892 0.244759 11.00000 -1.20000 AFIX 0 C13 1 0.596447 0.181601 0.608836 11.00000 0.01994 0.01821 = 0.02548 0.00923 0.00941 0.00961 AFIX 23 H13A 2 0.526593 0.171863 0.660824 11.00000 -1.20000 H13B 2 0.524334 0.103974 0.536324 11.00000 -1.20000 AFIX 0 C14 1 0.774400 0.169531 0.665160 11.00000 0.01932 0.01933 = 0.02287 0.00857 0.00853 0.00925 C15 1 0.850109 0.203935 0.785181 11.00000 0.02389 0.02251 = 0.02352 0.00999 0.01248 0.01291 O1 4 0.763013 0.253121 0.847743 11.00000 0.03555 0.03954 = 0.02311 0.01306 0.01514 0.02538 AFIX 147 H1A 2 0.808292 0.255349 0.916784 11.00000 -1.50000 AFIX 0 C16 1 1.012469 0.186487 0.837534 11.00000 0.02469 0.02313 = 0.02204 0.00821 0.01058 0.01121 AFIX 43 H16 2 1.064950 0.211999 0.919501 11.00000 -1.20000 AFIX 0 C17 1 1.097306 0.132383 0.770956 11.00000 0.02240 0.01871 = 0.02793 0.00730 0.01050 0.00931 C18 1 1.017878 0.095363 0.650295 11.00000 0.02598 0.02001 = 0.02696 0.00484 0.01357 0.01266 AFIX 43 H18 2 1.073333 0.057925 0.603499 11.00000 -1.20000 AFIX 0 C19 1 0.858683 0.113067 0.598753 11.00000 0.02578 0.01952 = 0.02029 0.00487 0.00874 0.01041 AFIX 43 H19 2 0.805641 0.086382 0.516748 11.00000 -1.20000 AFIX 0 C20 1 1.267328 0.109392 0.826425 11.00000 0.02773 0.03644 = 0.03288 0.00362 0.00763 0.01886 AFIX 137 H20A 2 1.374763 0.186444 0.831731 11.00000 -1.50000 H20B 2 1.261546 0.023044 0.779450 11.00000 -1.50000 H20C 2 1.276344 0.103724 0.904201 11.00000 -1.50000 AFIX 0 MOLE 2 CL2 5 0.876044 0.238454 1.088470 11.00000 0.03505 0.05105 = 0.02423 0.01492 0.01484 0.02477 MOLE 0 HKLF 4 REM b18205 in P-1 REM R1 = 0.0374 for 8556 Fo > 4sig(Fo) and 0.0523 for all 10444 data REM 246 parameters refined using 0 restraints END WGHT 0.0434 0.0000 REM Highest difference peak 5.618, deepest hole -2.389, 1-sigma level 0.229 Q1 1 0.3176 0.2873 0.4487 11.00000 0.05 5.62 Q2 1 0.4045 0.3468 0.5724 11.00000 0.05 4.29 Q3 1 0.2943 0.3389 0.5231 11.00000 0.05 2.22 Q4 1 0.4796 0.3489 0.5297 11.00000 0.05 2.16 Q5 1 0.4262 0.3155 0.4553 11.00000 0.05 2.14 Q6 1 0.3992 0.3654 0.5089 11.00000 0.05 1.94 Q7 1 0.3003 0.3149 0.5495 11.00000 0.05 1.91 Q8 1 0.4332 0.2924 0.4984 11.00000 0.05 1.52 Q9 1 0.3756 0.2614 0.5661 11.00000 0.05 1.26 Q10 1 0.2936 0.2141 0.4581 11.00000 0.05 1.20 Q11 1 0.7813 0.1943 1.0482 11.00000 0.05 1.17 Q12 1 0.8700 0.0648 0.4737 11.00000 0.05 1.16 Q13 1 0.0358 0.2736 0.3670 11.00000 0.05 1.15 Q14 1 0.3492 0.3635 0.4514 11.00000 0.05 1.07 Q15 1 0.4410 0.2892 0.5656 11.00000 0.05 1.02 Q16 1 0.1191 0.3340 0.4969 11.00000 0.05 0.97 Q17 1 0.3341 0.3653 0.6123 11.00000 0.05 0.96 Q18 1 0.5871 0.3013 0.5356 11.00000 0.05 0.96 Q19 1 0.2419 0.1385 0.1982 11.00000 0.05 0.93 Q20 1 0.3426 0.4197 0.5132 11.00000 0.05 0.93 ; 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 0.36304(2) 0.31452(2) 0.50876(2) 0.01609(3) Uani 1 1 d . . . . . Cl1 Cl 0.06980(9) 0.29990(8) 0.42828(7) 0.02266(13) Uani 1 1 d . . . . . N1 N 0.4081(4) 0.4149(3) 0.6720(2) 0.0212(5) Uani 1 1 d . . . . . N2 N 0.3801(3) 0.2284(2) 0.3588(2) 0.0173(4) Uani 1 1 d . . . . . N3 N 0.6156(3) 0.3177(2) 0.5803(2) 0.0169(4) Uani 1 1 d . . . . . C1 C 0.2847(5) 0.4424(3) 0.7143(3) 0.0268(6) Uani 1 1 d . . . . . H1 H 0.159583 0.405430 0.665397 0.032 Uiso 1 1 calc R U . . . C2 C 0.3380(6) 0.5226(4) 0.8267(4) 0.0353(8) Uani 1 1 d . . . . . H2 H 0.251556 0.544200 0.854187 0.042 Uiso 1 1 calc R U . . . C3 C 0.5195(6) 0.5713(4) 0.8988(3) 0.0363(8) Uani 1 1 d . . . . . H3 H 0.558113 0.625788 0.976790 0.044 Uiso 1 1 calc R U . . . C4 C 0.6454(5) 0.5403(4) 0.8568(3) 0.0321(7) Uani 1 1 d . . . . . H4 H 0.769574 0.571283 0.905901 0.039 Uiso 1 1 calc R U . . . C5 C 0.5857(4) 0.4636(3) 0.7422(3) 0.0223(5) Uani 1 1 d . . . . . C6 C 0.7163(4) 0.4401(3) 0.6873(3) 0.0208(5) Uani 1 1 d . . . . . H6A H 0.812768 0.423672 0.742585 0.025 Uiso 1 1 calc R U . . . H6B H 0.775553 0.523078 0.666877 0.025 Uiso 1 1 calc R U . . . C7 C 0.6982(4) 0.3277(3) 0.4887(2) 0.0186(5) Uani 1 1 d . . . . . H7A H 0.748730 0.425064 0.489769 0.022 Uiso 1 1 calc R U . . . H7B H 0.799258 0.295125 0.504610 0.022 Uiso 1 1 calc R U . . . C8 C 0.5547(4) 0.2410(3) 0.3719(3) 0.0186(5) Uani 1 1 d . . . . . C9 C 0.5941(4) 0.1835(3) 0.2797(3) 0.0225(5) Uani 1 1 d . . . . . H9 H 0.715460 0.192053 0.289850 0.027 Uiso 1 1 calc R U . . . C10 C 0.4538(5) 0.1129(4) 0.1717(3) 0.0264(6) Uani 1 1 d . . . . . H10 H 0.478181 0.072176 0.107607 0.032 Uiso 1 1 calc R U . . . C11 C 0.2788(4) 0.1032(3) 0.1598(3) 0.0257(6) Uani 1 1 d . . . . . H11 H 0.181872 0.056321 0.086803 0.031 Uiso 1 1 calc R U . . . C12 C 0.2451(4) 0.1617(3) 0.2539(3) 0.0206(5) Uani 1 1 d . . . . . H12 H 0.124573 0.154892 0.244759 0.025 Uiso 1 1 calc R U . . . C13 C 0.5964(4) 0.1816(3) 0.6088(3) 0.0200(5) Uani 1 1 d . . . . . H13A H 0.526593 0.171863 0.660824 0.024 Uiso 1 1 calc R U . . . H13B H 0.524334 0.103974 0.536324 0.024 Uiso 1 1 calc R U . . . C14 C 0.7744(4) 0.1695(3) 0.6652(3) 0.0195(5) Uani 1 1 d . . . . . C15 C 0.8501(4) 0.2039(3) 0.7852(3) 0.0210(5) Uani 1 1 d . . . . . O1 O 0.7630(3) 0.2531(3) 0.8477(2) 0.0284(5) Uani 1 1 d . . . . . H1A H 0.808292 0.255349 0.916784 0.043 Uiso 1 1 calc R U . . . C16 C 1.0125(4) 0.1865(3) 0.8375(3) 0.0221(5) Uani 1 1 d . . . . . H16 H 1.064950 0.211999 0.919501 0.027 Uiso 1 1 calc R U . . . C17 C 1.0973(4) 0.1324(3) 0.7710(3) 0.0223(6) Uani 1 1 d . . . . . C18 C 1.0179(4) 0.0954(3) 0.6503(3) 0.0228(6) Uani 1 1 d . . . . . H18 H 1.073333 0.057925 0.603499 0.027 Uiso 1 1 calc R U . . . C19 C 0.8587(4) 0.1131(3) 0.5988(3) 0.0216(5) Uani 1 1 d . . . . . H19 H 0.805641 0.086382 0.516748 0.026 Uiso 1 1 calc R U . . . C20 C 1.2673(5) 0.1094(4) 0.8264(3) 0.0325(7) Uani 1 1 d . . . . . H20A H 1.374763 0.186444 0.831731 0.049 Uiso 1 1 calc R U . . . H20B H 1.261546 0.023044 0.779450 0.049 Uiso 1 1 calc R U . . . H20C H 1.276344 0.103724 0.904201 0.049 Uiso 1 1 calc R U . . . Cl2 Cl 0.87604(12) 0.23845(10) 1.08847(7) 0.03323(18) Uani 1 1 d . . . . . 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 0.01604(5) 0.01621(5) 0.02086(5) 0.00728(4) 0.01025(4) 0.00837(3) Cl1 0.0163(3) 0.0261(3) 0.0316(4) 0.0120(3) 0.0127(3) 0.0104(2) N1 0.0260(12) 0.0188(11) 0.0255(13) 0.0080(9) 0.0154(10) 0.0114(9) N2 0.0159(10) 0.0185(10) 0.0205(11) 0.0073(9) 0.0084(8) 0.0082(8) N3 0.0177(10) 0.0177(10) 0.0164(10) 0.0043(8) 0.0081(8) 0.0070(8) C1 0.0308(16) 0.0252(15) 0.0330(17) 0.0101(13) 0.0200(14) 0.0137(13) C2 0.045(2) 0.0316(17) 0.040(2) 0.0076(15) 0.0296(17) 0.0179(16) C3 0.047(2) 0.0259(16) 0.0302(18) -0.0004(14) 0.0196(16) 0.0080(15) C4 0.0383(18) 0.0257(15) 0.0262(16) 0.0027(13) 0.0147(14) 0.0052(14) C5 0.0280(14) 0.0160(12) 0.0239(14) 0.0055(10) 0.0135(11) 0.0069(10) C6 0.0228(13) 0.0187(12) 0.0208(13) 0.0044(10) 0.0086(10) 0.0083(10) C7 0.0167(11) 0.0195(12) 0.0205(13) 0.0062(10) 0.0080(9) 0.0072(9) C8 0.0180(11) 0.0187(12) 0.0219(13) 0.0061(10) 0.0090(10) 0.0095(10) C9 0.0215(13) 0.0269(14) 0.0225(14) 0.0066(11) 0.0096(11) 0.0126(11) C10 0.0271(15) 0.0331(16) 0.0192(14) 0.0039(12) 0.0094(11) 0.0138(13) C11 0.0235(14) 0.0279(15) 0.0217(14) 0.0058(12) 0.0063(11) 0.0078(12) C12 0.0182(12) 0.0197(12) 0.0212(13) 0.0060(10) 0.0055(10) 0.0057(10) C13 0.0199(12) 0.0182(12) 0.0255(14) 0.0092(11) 0.0094(10) 0.0096(10) C14 0.0193(12) 0.0193(12) 0.0229(13) 0.0086(10) 0.0085(10) 0.0093(10) C15 0.0239(13) 0.0225(13) 0.0235(14) 0.0100(11) 0.0125(11) 0.0129(11) O1 0.0355(12) 0.0395(13) 0.0231(11) 0.0131(10) 0.0151(10) 0.0254(11) C16 0.0247(13) 0.0231(13) 0.0220(14) 0.0082(11) 0.0106(11) 0.0112(11) C17 0.0224(13) 0.0187(12) 0.0279(15) 0.0073(11) 0.0105(11) 0.0093(10) C18 0.0260(14) 0.0200(13) 0.0270(15) 0.0048(11) 0.0136(12) 0.0127(11) C19 0.0258(13) 0.0195(12) 0.0203(13) 0.0049(10) 0.0087(11) 0.0104(11) C20 0.0277(16) 0.0364(18) 0.0329(18) 0.0036(15) 0.0076(13) 0.0189(14) Cl2 0.0351(4) 0.0510(5) 0.0242(4) 0.0149(4) 0.0148(3) 0.0248(4) 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 N1 Pt1 N2 166.96(10) . . N1 Pt1 N3 83.46(10) . . N2 Pt1 N3 84.23(10) . . N1 Pt1 Cl1 96.79(8) . . N2 Pt1 Cl1 95.73(7) . . N3 Pt1 Cl1 177.08(7) . . C5 N1 C1 119.6(3) . . C5 N1 Pt1 112.8(2) . . C1 N1 Pt1 127.5(2) . . C12 N2 C8 119.6(3) . . C12 N2 Pt1 128.6(2) . . C8 N2 Pt1 111.86(19) . . C6 N3 C7 113.3(2) . . C6 N3 C13 111.6(2) . . C7 N3 C13 110.4(2) . . C6 N3 Pt1 107.25(17) . . C7 N3 Pt1 105.40(16) . . C13 N3 Pt1 108.49(16) . . N1 C1 C2 121.3(3) . . N1 C1 H1 119.3 . . C2 C1 H1 119.3 . . C1 C2 C3 119.0(3) . . C1 C2 H2 120.5 . . C3 C2 H2 120.5 . . C2 C3 C4 119.9(3) . . C2 C3 H3 120.1 . . C4 C3 H3 120.1 . . C5 C4 C3 118.6(4) . . C5 C4 H4 120.7 . . C3 C4 H4 120.7 . . N1 C5 C4 121.5(3) . . N1 C5 C6 116.7(3) . . C4 C5 C6 121.7(3) . . C5 C6 N3 109.8(2) . . C5 C6 H6A 109.7 . . N3 C6 H6A 109.7 . . C5 C6 H6B 109.7 . . N3 C6 H6B 109.7 . . H6A C6 H6B 108.2 . . C8 C7 N3 109.7(2) . . C8 C7 H7A 109.7 . . N3 C7 H7A 109.7 . . C8 C7 H7B 109.7 . . N3 C7 H7B 109.7 . . H7A C7 H7B 108.2 . . N2 C8 C9 120.9(3) . . N2 C8 C7 115.8(3) . . C9 C8 C7 123.3(3) . . C8 C9 C10 119.5(3) . . C8 C9 H9 120.3 . . C10 C9 H9 120.3 . . C11 C10 C9 118.8(3) . . C11 C10 H10 120.6 . . C9 C10 H10 120.6 . . C12 C11 C10 120.0(3) . . C12 C11 H11 120.0 . . C10 C11 H11 120.0 . . N2 C12 C11 121.3(3) . . N2 C12 H12 119.3 . . C11 C12 H12 119.3 . . C14 C13 N3 114.8(2) . . C14 C13 H13A 108.6 . . N3 C13 H13A 108.6 . . C14 C13 H13B 108.6 . . N3 C13 H13B 108.6 . . H13A C13 H13B 107.5 . . C15 C14 C19 118.8(3) . . C15 C14 C13 119.9(3) . . C19 C14 C13 121.1(3) . . O1 C15 C14 118.0(3) . . O1 C15 C16 122.2(3) . . C14 C15 C16 119.8(3) . . C15 O1 H1A 109.5 . . C17 C16 C15 121.1(3) . . C17 C16 H16 119.5 . . C15 C16 H16 119.5 . . C16 C17 C18 118.6(3) . . C16 C17 C20 121.2(3) . . C18 C17 C20 120.1(3) . . C19 C18 C17 120.3(3) . . C19 C18 H18 119.8 . . C17 C18 H18 119.8 . . C18 C19 C14 121.4(3) . . C18 C19 H19 119.3 . . C14 C19 H19 119.3 . . C17 C20 H20A 109.5 . . C17 C20 H20B 109.5 . . H20A C20 H20B 109.5 . . C17 C20 H20C 109.5 . . H20A C20 H20C 109.5 . . H20B C20 H20C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Pt1 N1 2.008(3) . Pt1 N2 2.010(3) . Pt1 N3 2.019(2) . Pt1 Cl1 2.2967(10) . N1 C5 1.354(4) . N1 C1 1.362(4) . N2 C12 1.351(4) . N2 C8 1.369(4) . N3 C6 1.500(4) . N3 C7 1.507(4) . N3 C13 1.539(3) . C1 C2 1.378(5) . C1 H1 0.9500 . C2 C3 1.386(6) . C2 H2 0.9500 . C3 C4 1.395(6) . C3 H3 0.9500 . C4 C5 1.382(5) . C4 H4 0.9500 . C5 C6 1.500(4) . C6 H6A 0.9900 . C6 H6B 0.9900 . C7 C8 1.501(4) . C7 H7A 0.9900 . C7 H7B 0.9900 . C8 C9 1.384(4) . C9 C10 1.397(4) . C9 H9 0.9500 . C10 C11 1.383(5) . C10 H10 0.9500 . C11 C12 1.380(5) . C11 H11 0.9500 . C12 H12 0.9500 . C13 C14 1.504(4) . C13 H13A 0.9900 . C13 H13B 0.9900 . C14 C15 1.393(4) . C14 C19 1.402(4) . C15 O1 1.353(4) . C15 C16 1.410(4) . O1 H1A 0.8400 . C16 C17 1.395(4) . C16 H16 0.9500 . C17 C18 1.400(5) . C17 C20 1.506(4) . C18 C19 1.387(4) . C18 H18 0.9500 . C19 H19 0.9500 . C20 H20A 0.9800 . C20 H20B 0.9800 . C20 H20C 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 C1 H1 Cl1 0.95 2.79 3.340(4) 118.2 . C2 H2 Cl2 0.95 2.90 3.710(4) 143.6 2_667 C4 H4 Cl2 0.95 2.97 3.706(4) 135.0 2_767 C6 H6A O1 0.99 2.46 3.141(4) 126.0 . C6 H6B Cl1 0.99 2.62 3.594(3) 166.5 2_666 C7 H7A Cl1 0.99 2.68 3.629(3) 160.0 2_666 C7 H7B Cl1 0.99 2.67 3.460(3) 137.0 1_655 C9 H9 Cl1 0.95 2.69 3.532(3) 148.3 1_655 C12 H12 Cl1 0.95 2.77 3.331(3) 118.5 . C12 H12 Cl2 0.95 2.91 3.612(3) 131.3 1_454 O1 H1A Cl2 0.84 2.14 2.973(3) 170.0 . 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 C5 N1 C1 C2 2.1(5) . . . . Pt1 N1 C1 C2 -174.5(3) . . . . N1 C1 C2 C3 -2.6(5) . . . . C1 C2 C3 C4 0.8(6) . . . . C2 C3 C4 C5 1.5(6) . . . . C1 N1 C5 C4 0.3(4) . . . . Pt1 N1 C5 C4 177.4(2) . . . . C1 N1 C5 C6 -174.8(3) . . . . Pt1 N1 C5 C6 2.3(3) . . . . C3 C4 C5 N1 -2.1(5) . . . . C3 C4 C5 C6 172.8(3) . . . . N1 C5 C6 N3 -24.5(3) . . . . C4 C5 C6 N3 160.4(3) . . . . C7 N3 C6 C5 149.4(2) . . . . C13 N3 C6 C5 -85.1(3) . . . . Pt1 N3 C6 C5 33.6(3) . . . . C6 N3 C7 C8 -155.3(2) . . . . C13 N3 C7 C8 78.7(3) . . . . Pt1 N3 C7 C8 -38.3(2) . . . . C12 N2 C8 C9 -1.6(4) . . . . Pt1 N2 C8 C9 177.4(2) . . . . C12 N2 C8 C7 174.6(2) . . . . Pt1 N2 C8 C7 -6.4(3) . . . . N3 C7 C8 N2 30.7(3) . . . . N3 C7 C8 C9 -153.2(3) . . . . N2 C8 C9 C10 0.7(4) . . . . C7 C8 C9 C10 -175.3(3) . . . . C8 C9 C10 C11 0.4(5) . . . . C9 C10 C11 C12 -0.6(5) . . . . C8 N2 C12 C11 1.4(4) . . . . Pt1 N2 C12 C11 -177.4(2) . . . . C10 C11 C12 N2 -0.3(5) . . . . C6 N3 C13 C14 -60.9(3) . . . . C7 N3 C13 C14 66.1(3) . . . . Pt1 N3 C13 C14 -178.9(2) . . . . N3 C13 C14 C15 95.6(3) . . . . N3 C13 C14 C19 -89.8(3) . . . . C19 C14 C15 O1 -177.4(3) . . . . C13 C14 C15 O1 -2.7(4) . . . . C19 C14 C15 C16 2.4(4) . . . . C13 C14 C15 C16 177.1(3) . . . . O1 C15 C16 C17 178.4(3) . . . . C14 C15 C16 C17 -1.4(5) . . . . C15 C16 C17 C18 0.0(4) . . . . C15 C16 C17 C20 -178.0(3) . . . . C16 C17 C18 C19 0.3(4) . . . . C20 C17 C18 C19 178.3(3) . . . . C17 C18 C19 C14 0.8(5) . . . . C15 C14 C19 C18 -2.1(4) . . . . C13 C14 C19 C18 -176.7(3) . . . .