#------------------------------------------------------------------------------ #$Date: 2021-10-12 01:59:08 +0300 (Tue, 12 Oct 2021) $ #$Revision: 269892 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/85/7708542.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_7708542 loop_ _publ_author_name 'Dobrynin, Mikhail V.' 'Kasatkina, Svetlana' 'Baykov, Sergey' 'Savko, Polina' 'Antonov, Nikita' 'Mikherdov, Alexander S.' 'Boyarskiy, Vadim' 'Islamova, Regina M.' _publ_section_title ; Deprotonated diaminocarbene platinum complexes for thermoresponsive luminescent silicone materials: both catalysts and luminophores ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT02823E _journal_year 2021 _chemical_formula_moiety 'C26 H28 Cl N5 O Pt, 0.356(H2 O)' _chemical_formula_sum 'C26 H28.71 Cl N5 O1.36 Pt' _chemical_formula_weight 663.49 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-I 2ya' _space_group_name_H-M_alt 'I 1 2/a 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2021-09-28 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2021-10-04 deposited with the CCDC. 2021-10-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.9090(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 19.0902(3) _cell_length_b 12.0056(2) _cell_length_c 22.7916(3) _cell_measurement_reflns_used 14300 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.2550 _cell_measurement_theta_min 2.7410 _cell_volume 5111.16(14) _computing_cell_refinement 'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix3000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -106.00 -26.00 0.50 0.52 -- -38.82 -33.00 49.00 160 2 \w 27.00 107.00 0.50 0.52 -- 38.82 33.00-151.00 160 3 \w 16.00 48.00 0.50 0.52 -- 38.82 -33.00 49.00 64 4 \w 130.00 156.00 0.50 2.08 -- 100.00 33.00-151.00 52 5 \w 97.00 126.00 0.50 2.08 -- 100.00 33.00-151.00 58 6 \w 32.00 112.00 0.50 2.08 -- 100.00 -33.00 49.00 160 7 \w -90.00 -50.00 0.50 0.52 -- -38.82 138.00 -60.00 80 8 \w -45.00 -15.00 0.50 0.52 -- -38.82 138.00 -60.00 60 9 \w -59.00 -21.00 0.50 0.52 -- -38.82 -21.00 -90.00 76 10 \w -60.00 -25.00 0.50 0.52 -- -38.82 -32.00-150.00 70 11 \w -29.00 12.00 0.50 0.52 -- -38.82 65.00 -30.00 82 12 \w -60.00 -35.00 0.50 0.52 -- -38.82 65.00 -30.00 50 13 \w -108.00 -64.00 0.50 0.52 -- -38.82 -21.00 -90.00 88 14 \w -44.00 -19.00 0.50 0.52 -- -38.82 33.00-151.00 50 15 \w 73.00 101.00 0.50 0.52 -- 38.82 54.00-120.00 56 16 \w 19.00 64.00 0.50 0.52 -- 38.82 54.00-120.00 90 17 \w -17.00 8.00 0.50 0.52 -- 38.82 -43.00 -30.00 50 18 \w 32.00 103.00 0.50 0.52 -- 38.82 43.00 -30.00 142 19 \w 36.00 61.00 0.50 0.52 -- 38.82 32.00 0.00 50 20 \w 83.00 108.00 0.50 0.52 -- 38.82 32.00 0.00 50 21 \w 14.00 46.00 0.50 0.52 -- 38.82 -43.00 -30.00 64 22 \w 101.00 141.00 0.50 2.08 -- 100.00 93.00 -90.00 80 23 \w 65.00 117.00 0.50 2.08 -- 100.00 -45.00-150.00 104 24 \w 36.00 115.00 0.50 2.08 -- 100.00 -61.00 90.00 158 25 \w 36.00 61.00 0.50 2.08 -- 100.00 -45.00-150.00 50 26 \w 73.00 99.00 0.50 2.08 -- 100.00 15.00 120.00 52 27 \w 76.00 114.00 0.50 2.08 -- 100.00 -30.00-120.00 76 28 \w 26.00 126.00 0.50 2.08 -- 100.00 -15.00-180.00 200 29 \w 35.00 72.00 0.50 2.08 -- 100.00 -30.00-120.00 74 30 \w 103.00 156.00 0.50 2.08 -- 100.00 30.00-180.00 106 31 \w 38.00 122.00 0.50 2.08 -- 100.00 -77.00-150.00 168 32 \w 61.00 118.00 0.50 2.08 -- 100.00 -45.00 -90.00 114 33 \w 96.00 153.00 0.50 2.08 -- 100.00 45.00 90.00 114 34 \w 42.00 85.00 0.50 2.08 -- 100.00 -45.00-180.00 86 35 \w 60.00 104.00 0.50 2.08 -- 100.00-111.00 0.00 88 36 \w 79.00 105.00 0.50 2.08 -- 100.00 15.00 30.00 52 37 \w 42.00 72.00 0.50 2.08 -- 100.00-111.00 -60.00 60 38 \w 106.00 154.00 0.50 2.08 -- 100.00 45.00-120.00 96 39 \w 119.00 144.00 0.50 2.08 -- 100.00 15.00 30.00 50 40 \w 88.00 113.00 0.50 2.08 -- 100.00 -61.00-180.00 50 41 \w -49.00 -23.00 0.50 0.52 -- -38.82 33.00-151.00 52 42 \w -41.00 -15.00 0.50 0.52 -- -38.82 -65.00 -90.00 52 43 \w -55.00 -29.00 0.50 0.52 -- -38.82 -65.00 -60.00 52 44 \w -48.00 -23.00 0.50 0.52 -- -38.82 -54.00 -60.00 50 45 \w -36.00 33.00 0.50 0.52 -- -38.82 21.00 0.00 138 46 \w 17.00 42.00 0.50 0.52 -- 38.82 65.00 -60.00 50 47 \w 23.00 49.00 0.50 0.52 -- 38.82 65.00 -30.00 52 48 \w -27.00 -1.00 0.50 0.52 -- 38.82 -89.00 30.00 52 49 \w 30.00 70.00 0.50 0.52 -- 38.82 -89.00 30.00 80 50 \w 16.00 55.00 0.50 0.52 -- 38.82 65.00 30.00 78 51 \w 17.00 55.00 0.50 0.52 -- 38.82 65.00 0.00 76 52 \w 79.00 104.00 0.50 0.52 -- 38.82 65.00 0.00 50 53 \w -32.00 18.00 0.50 0.52 -- 38.82 -21.00 -90.00 100 54 \w 29.00 55.00 0.50 0.52 -- 38.82 32.00 -60.00 52 55 \w 119.00 150.00 0.50 2.08 -- 100.00 69.00 -60.00 62 56 \w 29.00 54.00 0.50 2.08 -- 100.00 -22.00 120.00 50 57 \w 76.00 102.00 0.50 2.08 -- 100.00 69.00 -60.00 52 58 \w 80.00 114.00 0.50 2.08 -- 100.00 53.00 0.00 68 59 \w 80.00 107.00 0.50 2.08 -- 100.00 53.00 -30.00 54 60 \w 78.00 108.00 0.50 2.08 -- 100.00 61.00-120.00 60 61 \w 80.00 137.00 0.50 2.08 -- 100.00 53.00 -90.00 114 62 \w 86.00 157.00 0.50 2.08 -- 100.00 45.00 -30.00 142 63 \w 115.00 145.00 0.50 2.08 -- 100.00 45.00 0.00 60 64 \w 92.00 117.00 0.50 2.08 -- 100.00 61.00 120.00 50 65 \w 122.00 155.00 0.50 2.08 -- 100.00 61.00 120.00 66 66 \w 78.00 104.00 0.50 2.08 -- 100.00 61.00 -30.00 52 67 \w 78.00 104.00 0.50 2.08 -- 100.00 61.00 0.00 52 68 \w 83.00 111.00 0.50 2.08 -- 100.00 77.00 0.00 56 69 \w 94.00 119.00 0.50 2.08 -- 100.00 -22.00 120.00 50 70 \w 78.00 155.00 0.50 2.08 -- 100.00 61.00 -90.00 154 71 \w 81.00 123.00 0.50 2.08 -- 100.00 53.00-120.00 84 72 \w 85.00 111.00 0.50 2.08 -- 100.00 45.00 -90.00 52 73 \w 83.00 109.00 0.50 2.08 -- 100.00 77.00 90.00 52 74 \w 131.00 157.00 0.50 2.08 -- 100.00 37.00 60.00 52 75 \w 76.00 101.00 0.50 2.08 -- 100.00 69.00 -30.00 50 76 \w 83.00 108.00 0.50 2.08 -- 100.00 77.00 -30.00 50 77 \w 128.00 155.00 0.50 2.08 -- 100.00 69.00 -79.93 54 78 \w 76.00 101.00 0.50 2.08 -- 100.00 69.00 -79.93 50 79 \w 80.00 118.00 0.50 2.08 -- 100.00 67.00 -75.32 76 80 \w 76.00 102.00 0.50 2.08 -- 100.00 69.00 -90.00 52 81 \w 132.00 157.00 0.50 2.08 -- 100.00 77.00 90.00 50 82 \w 117.00 144.00 0.50 2.08 -- 100.00 69.00-120.00 54 83 \w 85.00 111.00 0.50 2.08 -- 100.00 45.00 0.00 52 84 \w 112.00 138.00 0.50 2.08 -- 100.00 61.00 30.00 52 85 \w 78.00 103.00 0.50 2.08 -- 100.00 61.00 30.00 50 86 \w 76.00 102.00 0.50 2.08 -- 100.00 69.00-120.00 52 87 \w 76.00 133.00 0.50 2.08 -- 100.00 69.00 0.00 114 88 \w 129.00 154.00 0.50 2.08 -- 100.00 53.00-180.00 50 89 \w 83.00 108.00 0.50 2.08 -- 100.00-111.00 120.00 50 90 \w 77.00 102.00 0.50 2.08 -- 100.00 65.00 29.76 50 91 \w 132.00 157.00 0.50 2.08 -- 100.00 61.00 -60.00 50 92 \w 78.00 104.00 0.50 2.08 -- 100.00 61.00 -60.00 52 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, HyPix3000' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0441138000 _diffrn_orient_matrix_UB_12 0.0340711000 _diffrn_orient_matrix_UB_13 -0.0466023000 _diffrn_orient_matrix_UB_21 -0.0605810000 _diffrn_orient_matrix_UB_22 -0.0415304000 _diffrn_orient_matrix_UB_23 -0.0507811000 _diffrn_orient_matrix_UB_31 -0.0344989000 _diffrn_orient_matrix_UB_32 0.1165094000 _diffrn_orient_matrix_UB_33 -0.0045000000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0414 _diffrn_reflns_av_unetI/netI 0.0255 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 28786 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 69.987 _diffrn_reflns_theta_min 3.964 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 11.469 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.57233 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellowish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.724 _exptl_crystal_description prism _exptl_crystal_F_000 2604 _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: 1,2-dichloroethane' _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _refine_diff_density_max 1.842 _refine_diff_density_min -2.730 _refine_diff_density_rms 0.133 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.154 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 319 _refine_ls_number_reflns 4833 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.154 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0364 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0637P)^2^+14.6490P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1015 _refine_ls_wR_factor_ref 0.1048 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4360 _reflns_number_total 4833 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt02823e2.cif _cod_data_source_block bsc-355 _cod_database_code 7708542 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C28 H28 Cl N5 O Pt ' _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_max 0.365 _shelx_estimated_absorpt_t_min 0.246 _reflns_odcompleteness_completeness 98.52 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 70.93 _olex2_refinement_description ; 1. Others Sof(O1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1) 2.a Riding coordinates: O1S(H1SA,H1SB) 2.b Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C11(H11), C10(H10), C20(H20), C18(H18), C19(H19) 2.c Idealised Me refined as rotating group: C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C14(H14A,H14B,H14C), C22(H22A,H22B, H22C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C) ; _shelx_res_file ; TITL bsc-355_a.res in I2/a bsc-355.res created by SHELXL-2018/3 at 15:17:40 on 22-Sep-2021 REM Old TITL bsc-355_a.res in I2/a REM SHELXT solution in I2/a: R1 0.063, Rweak 0.001, Alpha 0.025 REM 0.593 for 248 systematic absences, Orientation as input REM Formula found by SHELXT: C52 Cl2 N11 O2 Pt2 CELL 1.54184 19.0902 12.0056 22.7916 90 101.909 90 ZERR 8 0.0003 0.0002 0.0003 0 0.001 0 LATT 2 SYMM 0.5-X,+Y,-Z SFAC C H Cl N O Pt UNIT 208 229.7 8 40 10.85 8 L.S. 11 PLAN 11 SIZE 0.17 0.11 0.15 TEMP -173(2) CONF list 4 MORE -1 BOND $H fmap 2 acta OMIT -4 140 OMIT 6 14 0 OMIT -7 12 5 OMIT -6 14 2 OMIT 6 14 2 OMIT -5 12 5 OMIT -7 12 3 OMIT 4 14 0 OMIT -22 0 14 OMIT -7 11 6 OMIT -22 1 11 OMIT -23 1 8 OMIT -6 13 11 REM REM REM WGHT 0.063700 14.649000 FVAR 0.12670 0.35614 PT1 6 0.557385 0.373488 0.387150 11.00000 0.03025 0.02917 = 0.02720 -0.00193 0.00299 0.00077 CL1 3 0.657864 0.495092 0.391348 11.00000 0.03772 0.03792 = 0.03853 -0.00251 0.01082 -0.00513 O1 5 0.370685 0.252510 0.483537 11.00000 0.04338 0.05587 = 0.03887 0.00945 0.00264 -0.00562 N1 4 0.495302 0.491341 0.416298 11.00000 0.02976 0.02758 = 0.03219 -0.00074 0.00281 0.00397 N2 4 0.419180 0.342189 0.411178 11.00000 0.03507 0.03017 = 0.03570 -0.00423 0.00209 -0.00094 N5 4 0.300994 0.274059 0.390692 11.00000 0.02911 0.03835 = 0.04261 -0.00190 0.00270 -0.00100 N4 4 0.650538 0.205527 0.337672 11.00000 0.04083 0.03775 = 0.03721 -0.00553 0.01257 -0.00084 N3 4 0.455323 0.177916 0.379874 11.00000 0.03069 0.03220 = 0.04772 -0.00352 0.00138 -0.00141 C15 1 0.612981 0.261990 0.356887 11.00000 0.03424 0.03430 = 0.03270 0.00074 0.00664 0.00014 C5 1 0.431149 0.453041 0.424133 11.00000 0.03284 0.03169 = 0.02815 -0.00241 -0.00087 0.00217 C24 1 0.361619 0.283746 0.432004 11.00000 0.03100 0.02959 = 0.04009 -0.00197 0.00370 -0.00076 C7 1 0.499073 0.096660 0.361221 11.00000 0.03087 0.03009 = 0.05161 -0.00192 0.00095 -0.00240 C6 1 0.472475 0.279246 0.390472 11.00000 0.03208 0.03214 = 0.03406 0.00120 0.00199 0.00081 C1 1 0.512335 0.600384 0.427410 11.00000 0.03727 0.02949 = 0.03467 -0.00349 0.00208 0.00030 AFIX 43 H1 2 0.557289 0.627226 0.421762 11.00000 -1.20000 AFIX 0 C12 1 0.490623 0.072239 0.300147 11.00000 0.03820 0.03707 = 0.04683 -0.00770 -0.00643 0.00058 C16 1 0.699492 0.142956 0.313127 11.00000 0.04744 0.03272 = 0.05433 -0.01334 0.02592 -0.00597 C2 1 0.466177 0.672170 0.446525 11.00000 0.04330 0.02974 = 0.03703 -0.00213 0.00165 0.00212 AFIX 43 H2 2 0.479072 0.747963 0.454388 11.00000 -1.20000 AFIX 0 O1S 5 0.750000 0.345322 0.500000 21.00000 0.03027 0.04885 = 0.03866 0.00000 -0.00025 0.00000 PART -1 AFIX 3 H1SA 2 0.726040 0.386492 0.471320 21.00000 -1.50000 H1SB 2 0.780730 0.390762 0.521160 21.00000 -1.50000 AFIX 0 PART 0 C3 1 0.400152 0.633132 0.454344 11.00000 0.03769 0.03570 = 0.03824 -0.00496 0.00027 0.00951 AFIX 43 H3 2 0.367455 0.682581 0.467153 11.00000 -1.20000 AFIX 0 C4 1 0.381903 0.521799 0.443440 11.00000 0.03319 0.03638 = 0.03263 -0.00171 0.00136 0.00270 AFIX 43 H4 2 0.337217 0.493685 0.449014 11.00000 -1.20000 AFIX 0 C8 1 0.545537 0.034861 0.404871 11.00000 0.03212 0.02899 = 0.04831 -0.00254 0.00381 -0.00364 C13 1 0.560395 0.069661 0.468797 11.00000 0.03938 0.03904 = 0.04719 0.00168 0.00552 -0.00522 AFIX 137 H13A 2 0.593182 0.133386 0.474330 11.00000 -1.50000 H13B 2 0.582329 0.007650 0.494006 11.00000 -1.50000 H13C 2 0.515474 0.090902 0.480224 11.00000 -1.50000 AFIX 0 C26 1 0.292194 0.303944 0.328219 11.00000 0.04458 0.05512 = 0.04215 -0.00127 -0.00218 0.00458 AFIX 137 H26A 2 0.331979 0.351809 0.322849 11.00000 -1.50000 H26B 2 0.246903 0.344009 0.315333 11.00000 -1.50000 H26C 2 0.291730 0.236292 0.304080 11.00000 -1.50000 AFIX 0 C9 1 0.580179 -0.055183 0.386081 11.00000 0.03761 0.03512 = 0.05655 -0.00450 -0.00224 0.00375 AFIX 43 H9 2 0.610734 -0.099371 0.415205 11.00000 -1.20000 AFIX 0 C14 1 0.446080 0.148115 0.253835 11.00000 0.05558 0.04341 = 0.05052 -0.00582 -0.00761 0.00581 AFIX 137 H14A 2 0.400076 0.163058 0.264997 11.00000 -1.50000 H14B 2 0.437709 0.111927 0.214462 11.00000 -1.50000 H14C 2 0.471650 0.218427 0.252098 11.00000 -1.50000 AFIX 0 C22 1 0.760124 0.096046 0.418401 11.00000 0.03298 0.06013 = 0.06949 -0.00895 -0.00986 0.00090 AFIX 137 H22A 2 0.761500 0.173961 0.431411 11.00000 -1.50000 H22B 2 0.803871 0.058106 0.438765 11.00000 -1.50000 H22C 2 0.718376 0.059101 0.428490 11.00000 -1.50000 AFIX 0 C11 1 0.526861 -0.018298 0.283284 11.00000 0.04915 0.04772 = 0.05144 -0.01478 -0.00234 0.00184 AFIX 43 H11 2 0.520958 -0.036332 0.241968 11.00000 -1.20000 AFIX 0 C25 1 0.240215 0.217195 0.407659 11.00000 0.03339 0.05304 = 0.05824 -0.00989 0.00964 -0.00574 AFIX 137 H25A 2 0.254124 0.190823 0.449126 11.00000 -1.50000 H25B 2 0.225895 0.153596 0.380919 11.00000 -1.50000 H25C 2 0.199977 0.269134 0.404280 11.00000 -1.50000 AFIX 0 C17 1 0.754989 0.091439 0.352299 11.00000 0.03552 0.04536 = 0.07836 -0.01537 0.01898 -0.00473 C21 1 0.689625 0.141521 0.250413 11.00000 0.07676 0.04940 = 0.06216 -0.01990 0.03885 -0.02102 C10 1 0.571667 -0.083261 0.325583 11.00000 0.04310 0.03741 = 0.06771 -0.01908 -0.00255 0.01091 AFIX 43 H10 2 0.596028 -0.145539 0.313589 11.00000 -1.20000 AFIX 0 C20 1 0.740554 0.086808 0.226428 11.00000 0.08980 0.06619 = 0.08242 -0.03292 0.05432 -0.01894 AFIX 43 H20 2 0.736470 0.084217 0.184198 11.00000 -1.20000 AFIX 0 C18 1 0.805817 0.034526 0.325761 11.00000 0.04762 0.04911 = 0.12494 -0.02050 0.02860 -0.00278 AFIX 43 H18 2 0.844922 -0.003819 0.349905 11.00000 -1.20000 AFIX 0 C19 1 0.797098 0.036135 0.263548 11.00000 0.08035 0.07258 = 0.11504 -0.04989 0.06482 -0.02059 AFIX 43 H19 2 0.832132 0.000287 0.246015 11.00000 -1.20000 AFIX 0 C23 1 0.626707 0.194369 0.210653 11.00000 0.11027 0.06526 = 0.03914 -0.01122 0.01597 -0.01407 AFIX 137 H23A 2 0.585493 0.144055 0.205869 11.00000 -1.50000 H23B 2 0.637938 0.209329 0.171339 11.00000 -1.50000 H23C 2 0.615281 0.264506 0.228584 11.00000 -1.50000 AFIX 0 HKLF 4 REM bsc-355_a.res in I2/a REM wR2 = 0.1048, GooF = S = 1.154, Restrained GooF = 1.154 for all data REM R1 = 0.0364 for 4360 Fo > 4sig(Fo) and 0.0400 for all 4833 data REM 319 parameters refined using 0 restraints END WGHT 0.0637 14.6546 REM Highest difference peak 1.842, deepest hole -2.730, 1-sigma level 0.133 Q1 1 0.5976 0.3180 0.3867 11.00000 0.05 1.84 Q2 1 0.5189 0.3216 0.3928 11.00000 0.05 1.80 Q3 1 0.5193 0.4269 0.3915 11.00000 0.05 1.54 Q4 1 0.5979 0.4296 0.3846 11.00000 0.05 1.46 Q5 1 0.5644 0.3012 0.3505 11.00000 0.05 0.91 Q6 1 0.5606 0.4397 0.3505 11.00000 0.05 0.75 Q7 1 0.8279 -0.1219 0.3379 11.00000 0.05 0.65 Q8 1 0.6206 0.5424 0.3976 11.00000 0.05 0.55 Q9 1 0.4917 0.3661 0.3524 11.00000 0.05 0.53 Q10 1 0.5400 0.5613 0.4012 11.00000 0.05 0.46 Q11 1 0.6263 0.3696 0.4240 11.00000 0.05 0.45 ; _shelx_res_checksum 59429 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.027 _oxdiff_exptl_absorpt_empirical_full_min 0.515 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt1 Pt 0.55738(2) 0.37349(2) 0.38715(2) 0.02930(10) Uani 1 1 d . . . . . Cl1 Cl 0.65786(6) 0.49509(10) 0.39135(5) 0.0376(2) Uani 1 1 d . . . . . O1 O 0.37069(19) 0.2525(3) 0.48354(17) 0.0469(9) Uani 1 1 d . . . . . N1 N 0.49530(19) 0.4913(3) 0.41630(17) 0.0304(8) Uani 1 1 d . . . . . N2 N 0.4192(2) 0.3422(4) 0.41118(19) 0.0344(8) Uani 1 1 d . . . . . N5 N 0.3010(2) 0.2741(4) 0.3907(2) 0.0374(9) Uani 1 1 d . . . . . N4 N 0.6505(2) 0.2055(4) 0.33767(19) 0.0379(9) Uani 1 1 d . . . . . N3 N 0.4553(2) 0.1779(3) 0.3799(2) 0.0378(9) Uani 1 1 d . . . . . C15 C 0.6130(2) 0.2620(4) 0.3569(2) 0.0338(10) Uani 1 1 d . . . . . C5 C 0.4311(2) 0.4530(4) 0.4241(2) 0.0319(9) Uani 1 1 d . . . . . C24 C 0.3616(2) 0.2837(4) 0.4320(2) 0.0341(10) Uani 1 1 d . . . . . C7 C 0.4991(3) 0.0967(4) 0.3612(3) 0.0386(11) Uani 1 1 d . . . . . C6 C 0.4725(2) 0.2792(4) 0.3905(2) 0.0335(10) Uani 1 1 d . . . . . C1 C 0.5123(3) 0.6004(4) 0.4274(2) 0.0346(10) Uani 1 1 d . . . . . H1 H 0.557289 0.627226 0.421762 0.041 Uiso 1 1 calc R U . . . C12 C 0.4906(3) 0.0722(5) 0.3001(3) 0.0429(12) Uani 1 1 d . . . . . C16 C 0.6995(3) 0.1430(4) 0.3131(3) 0.0426(12) Uani 1 1 d . . . . . C2 C 0.4662(3) 0.6722(4) 0.4465(2) 0.0376(10) Uani 1 1 d . . . . . H2 H 0.479072 0.747963 0.454388 0.045 Uiso 1 1 calc R U . . . O1S O 0.750000 0.3453(7) 0.500000 0.040(2) Uani 0.71(2) 2 d S T P . . H1SA H 0.726040 0.386492 0.471320 0.060 Uiso 0.356(10) 1 d R U P A -1 H1SB H 0.780730 0.390762 0.521160 0.060 Uiso 0.356(10) 1 d R U P A -1 C3 C 0.4002(3) 0.6331(4) 0.4543(2) 0.0383(11) Uani 1 1 d . . . . . H3 H 0.367455 0.682581 0.467153 0.046 Uiso 1 1 calc R U . . . C4 C 0.3819(3) 0.5218(4) 0.4434(2) 0.0348(10) Uani 1 1 d . . . . . H4 H 0.337217 0.493685 0.449014 0.042 Uiso 1 1 calc R U . . . C8 C 0.5455(3) 0.0349(4) 0.4049(2) 0.0371(10) Uani 1 1 d . . . . . C13 C 0.5604(3) 0.0697(5) 0.4688(2) 0.0424(11) Uani 1 1 d . . . . . H13A H 0.593182 0.133386 0.474330 0.064 Uiso 1 1 calc R U . . . H13B H 0.582329 0.007650 0.494006 0.064 Uiso 1 1 calc R U . . . H13C H 0.515474 0.090902 0.480224 0.064 Uiso 1 1 calc R U . . . C26 C 0.2922(3) 0.3039(5) 0.3282(3) 0.0489(13) Uani 1 1 d . . . . . H26A H 0.331979 0.351809 0.322849 0.073 Uiso 1 1 calc R U . . . H26B H 0.246903 0.344009 0.315333 0.073 Uiso 1 1 calc R U . . . H26C H 0.291730 0.236292 0.304080 0.073 Uiso 1 1 calc R U . . . C9 C 0.5802(3) -0.0552(5) 0.3861(3) 0.0448(12) Uani 1 1 d . . . . . H9 H 0.610734 -0.099371 0.415205 0.054 Uiso 1 1 calc R U . . . C14 C 0.4461(4) 0.1481(5) 0.2538(3) 0.0525(14) Uani 1 1 d . . . . . H14A H 0.400076 0.163058 0.264997 0.079 Uiso 1 1 calc R U . . . H14B H 0.437709 0.111927 0.214462 0.079 Uiso 1 1 calc R U . . . H14C H 0.471650 0.218427 0.252098 0.079 Uiso 1 1 calc R U . . . C22 C 0.7601(3) 0.0960(6) 0.4184(3) 0.0571(16) Uani 1 1 d . . . . . H22A H 0.761500 0.173961 0.431411 0.086 Uiso 1 1 calc R U . . . H22B H 0.803871 0.058106 0.438765 0.086 Uiso 1 1 calc R U . . . H22C H 0.718376 0.059101 0.428490 0.086 Uiso 1 1 calc R U . . . C11 C 0.5269(3) -0.0183(5) 0.2833(3) 0.0513(14) Uani 1 1 d . . . . . H11 H 0.520958 -0.036332 0.241968 0.062 Uiso 1 1 calc R U . . . C25 C 0.2402(3) 0.2172(5) 0.4077(3) 0.0482(13) Uani 1 1 d . . . . . H25A H 0.254124 0.190823 0.449126 0.072 Uiso 1 1 calc R U . . . H25B H 0.225895 0.153596 0.380919 0.072 Uiso 1 1 calc R U . . . H25C H 0.199977 0.269134 0.404280 0.072 Uiso 1 1 calc R U . . . C17 C 0.7550(3) 0.0914(5) 0.3523(3) 0.0520(14) Uani 1 1 d . . . . . C21 C 0.6896(4) 0.1415(5) 0.2504(3) 0.0593(18) Uani 1 1 d . . . . . C10 C 0.5717(3) -0.0833(5) 0.3256(3) 0.0514(14) Uani 1 1 d . . . . . H10 H 0.596028 -0.145539 0.313589 0.062 Uiso 1 1 calc R U . . . C20 C 0.7406(5) 0.0868(7) 0.2264(4) 0.074(2) Uani 1 1 d . . . . . H20 H 0.736470 0.084217 0.184198 0.089 Uiso 1 1 calc R U . . . C18 C 0.8058(4) 0.0345(6) 0.3258(4) 0.072(2) Uani 1 1 d . . . . . H18 H 0.844922 -0.003819 0.349905 0.087 Uiso 1 1 calc R U . . . C19 C 0.7971(5) 0.0361(7) 0.2635(5) 0.083(3) Uani 1 1 d . . . . . H19 H 0.832132 0.000287 0.246015 0.099 Uiso 1 1 calc R U . . . C23 C 0.6267(5) 0.1944(6) 0.2107(3) 0.071(2) Uani 1 1 d . . . . . H23A H 0.585493 0.144055 0.205869 0.107 Uiso 1 1 calc R U . . . H23B H 0.637938 0.209329 0.171339 0.107 Uiso 1 1 calc R U . . . H23C H 0.615281 0.264506 0.228584 0.107 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 0.03025(14) 0.02917(15) 0.02720(14) -0.00193(6) 0.00299(9) 0.00077(6) Cl1 0.0377(5) 0.0379(6) 0.0385(6) -0.0025(5) 0.0108(4) -0.0051(4) O1 0.043(2) 0.056(2) 0.039(2) 0.0094(17) 0.0026(15) -0.0056(17) N1 0.0298(18) 0.0276(19) 0.0322(19) -0.0007(15) 0.0028(15) 0.0040(15) N2 0.035(2) 0.030(2) 0.036(2) -0.0042(16) 0.0021(16) -0.0009(16) N5 0.0291(19) 0.038(2) 0.043(2) -0.0019(18) 0.0027(16) -0.0010(16) N4 0.041(2) 0.038(2) 0.037(2) -0.0055(18) 0.0126(18) -0.0008(18) N3 0.0307(19) 0.032(2) 0.048(2) -0.0035(18) 0.0014(17) -0.0014(16) C15 0.034(2) 0.034(2) 0.033(2) 0.0007(19) 0.0066(19) 0.0001(19) C5 0.033(2) 0.032(2) 0.028(2) -0.0024(18) -0.0009(18) 0.0022(18) C24 0.031(2) 0.030(2) 0.040(3) -0.0020(19) 0.0037(19) -0.0008(17) C7 0.031(2) 0.030(2) 0.052(3) -0.002(2) 0.001(2) -0.0024(19) C6 0.032(2) 0.032(2) 0.034(2) 0.0012(19) 0.0020(18) 0.0008(18) C1 0.037(2) 0.029(2) 0.035(2) -0.0035(19) 0.0021(19) 0.0003(19) C12 0.038(3) 0.037(3) 0.047(3) -0.008(2) -0.006(2) 0.001(2) C16 0.047(3) 0.033(3) 0.054(3) -0.013(2) 0.026(3) -0.006(2) C2 0.043(3) 0.030(3) 0.037(3) -0.0021(19) 0.002(2) 0.002(2) O1S 0.030(4) 0.049(4) 0.039(4) 0.000 0.000(3) 0.000 C3 0.038(3) 0.036(3) 0.038(3) -0.0050(19) 0.000(2) 0.0095(19) C4 0.033(2) 0.036(3) 0.033(2) -0.0017(19) 0.0014(18) 0.0027(19) C8 0.032(2) 0.029(2) 0.048(3) -0.003(2) 0.004(2) -0.0036(18) C13 0.039(3) 0.039(3) 0.047(3) 0.002(2) 0.006(2) -0.005(2) C26 0.045(3) 0.055(4) 0.042(3) -0.001(3) -0.002(2) 0.005(2) C9 0.038(3) 0.035(3) 0.057(3) -0.005(2) -0.002(2) 0.004(2) C14 0.056(3) 0.043(3) 0.051(3) -0.006(3) -0.008(3) 0.006(3) C22 0.033(3) 0.060(4) 0.069(4) -0.009(3) -0.010(3) 0.001(3) C11 0.049(3) 0.048(3) 0.051(3) -0.015(3) -0.002(2) 0.002(2) C25 0.033(2) 0.053(3) 0.058(3) -0.010(3) 0.010(2) -0.006(2) C17 0.036(3) 0.045(3) 0.078(4) -0.015(3) 0.019(3) -0.005(2) C21 0.077(5) 0.049(4) 0.062(4) -0.020(3) 0.039(4) -0.021(3) C10 0.043(3) 0.037(3) 0.068(4) -0.019(3) -0.003(3) 0.011(2) C20 0.090(6) 0.066(5) 0.082(5) -0.033(4) 0.054(5) -0.019(4) C18 0.048(3) 0.049(4) 0.125(7) -0.020(4) 0.029(4) -0.003(3) C19 0.080(5) 0.073(5) 0.115(7) -0.050(5) 0.065(5) -0.021(4) C23 0.110(6) 0.065(4) 0.039(3) -0.011(3) 0.016(4) -0.014(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 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 N1 Pt1 Cl1 94.49(11) . . ? C15 Pt1 Cl1 86.67(15) . . ? C15 Pt1 N1 177.75(17) . . ? C15 Pt1 C6 97.6(2) . . ? C6 Pt1 Cl1 174.75(14) . . ? C6 Pt1 N1 81.36(18) . . ? C5 N1 Pt1 114.1(3) . . ? C5 N1 C1 119.4(4) . . ? C1 N1 Pt1 126.5(3) . . ? C5 N2 C24 119.9(4) . . ? C5 N2 C6 119.2(4) . . ? C6 N2 C24 119.3(4) . . ? C24 N5 C26 125.5(4) . . ? C24 N5 C25 118.2(5) . . ? C26 N5 C25 116.0(4) . . ? C15 N4 C16 175.8(5) . . ? C6 N3 C7 125.2(4) . . ? N4 C15 Pt1 172.4(4) . . ? N1 C5 N2 114.6(4) . . ? N1 C5 C4 122.0(4) . . ? N2 C5 C4 123.4(4) . . ? O1 C24 N2 119.8(4) . . ? O1 C24 N5 125.8(5) . . ? N5 C24 N2 114.3(4) . . ? C12 C7 N3 119.5(5) . . ? C12 C7 C8 121.4(5) . . ? C8 C7 N3 118.8(5) . . ? N2 C6 Pt1 110.7(3) . . ? N3 C6 Pt1 135.8(4) . . ? N3 C6 N2 113.4(4) . . ? N1 C1 H1 119.3 . . ? N1 C1 C2 121.4(5) . . ? C2 C1 H1 119.3 . . ? C7 C12 C14 120.0(5) . . ? C11 C12 C7 118.6(5) . . ? C11 C12 C14 121.3(5) . . ? N4 C16 C21 116.9(6) . . ? C17 C16 N4 117.8(5) . . ? C17 C16 C21 125.2(6) . . ? C1 C2 H2 120.3 . . ? C1 C2 C3 119.3(5) . . ? C3 C2 H2 120.3 . . ? H1SA O1S H1SB 104.5 . . ? C2 C3 H3 120.0 . . ? C2 C3 C4 120.1(5) . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 117.8(5) . . ? C5 C4 H4 121.1 . . ? C3 C4 H4 121.1 . . ? C7 C8 C13 120.8(5) . . ? C9 C8 C7 117.9(5) . . ? C9 C8 C13 121.2(5) . . ? C8 C13 H13A 109.5 . . ? C8 C13 H13B 109.5 . . ? C8 C13 H13C 109.5 . . ? H13A C13 H13B 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N5 C26 H26A 109.5 . . ? N5 C26 H26B 109.5 . . ? N5 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C8 C9 H9 119.0 . . ? C8 C9 C10 122.0(5) . . ? C10 C9 H9 119.0 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C17 C22 H22A 109.5 . . ? C17 C22 H22B 109.5 . . ? C17 C22 H22C 109.5 . . ? C12 C11 H11 119.3 . . ? C12 C11 C10 121.3(6) . . ? C10 C11 H11 119.3 . . ? N5 C25 H25A 109.5 . . ? N5 C25 H25B 109.5 . . ? N5 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C16 C17 C22 121.2(5) . . ? C16 C17 C18 116.1(7) . . ? C18 C17 C22 122.7(7) . . ? C16 C21 C23 122.5(6) . . ? C20 C21 C16 116.9(8) . . ? C20 C21 C23 120.6(7) . . ? C9 C10 H10 120.7 . . ? C11 C10 C9 118.7(5) . . ? C11 C10 H10 120.7 . . ? C21 C20 H20 120.1 . . ? C19 C20 C21 119.9(8) . . ? C19 C20 H20 120.1 . . ? C17 C18 H18 120.7 . . ? C19 C18 C17 118.6(8) . . ? C19 C18 H18 120.7 . . ? C20 C19 C18 123.3(6) . . ? C20 C19 H19 118.4 . . ? C18 C19 H19 118.4 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 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 Cl1 2.3967(11) . ? Pt1 N1 2.043(4) . ? Pt1 C15 1.923(5) . ? Pt1 C6 1.991(5) . ? O1 C24 1.211(6) . ? N1 C5 1.354(6) . ? N1 C1 1.360(6) . ? N2 C5 1.372(6) . ? N2 C24 1.463(6) . ? N2 C6 1.424(6) . ? N5 C24 1.338(6) . ? N5 C26 1.444(7) . ? N5 C25 1.465(7) . ? N4 C15 1.138(6) . ? N4 C16 1.402(7) . ? N3 C7 1.406(7) . ? N3 C6 1.270(6) . ? C5 C4 1.389(7) . ? C7 C12 1.399(8) . ? C7 C8 1.401(7) . ? C1 H1 0.9500 . ? C1 C2 1.367(7) . ? C12 C14 1.515(8) . ? C12 C11 1.385(8) . ? C16 C17 1.383(9) . ? C16 C21 1.403(10) . ? C2 H2 0.9500 . ? C2 C3 1.390(8) . ? O1S H1SA 0.8703 . ? O1S H1SB 0.8704 . ? C3 H3 0.9500 . ? C3 C4 1.391(7) . ? C4 H4 0.9500 . ? C8 C13 1.486(8) . ? C8 C9 1.381(7) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C9 H9 0.9500 . ? C9 C10 1.396(9) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C22 C17 1.490(10) . ? C11 H11 0.9500 . ? C11 C10 1.389(9) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C17 C18 1.420(9) . ? C21 C20 1.377(10) . ? C21 C23 1.489(12) . ? C10 H10 0.9500 . ? C20 H20 0.9500 . ? C20 C19 1.369(13) . ? C18 H18 0.9500 . ? C18 C19 1.393(13) . ? C19 H19 0.9500 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Pt1 N1 C5 N2 0.0(5) . . . . ? Pt1 N1 C5 C4 -179.6(4) . . . . ? Pt1 N1 C1 C2 179.6(4) . . . . ? N1 C5 C4 C3 0.4(7) . . . . ? N1 C1 C2 C3 -0.5(8) . . . . ? N2 C5 C4 C3 -179.2(5) . . . . ? N4 C16 C17 C22 3.8(8) . . . . ? N4 C16 C17 C18 -176.3(5) . . . . ? N4 C16 C21 C20 175.5(5) . . . . ? N4 C16 C21 C23 -5.6(9) . . . . ? N3 C7 C12 C14 12.5(8) . . . . ? N3 C7 C12 C11 -171.1(5) . . . . ? N3 C7 C8 C13 -13.1(7) . . . . ? N3 C7 C8 C9 170.6(5) . . . . ? C5 N1 C1 C2 0.2(7) . . . . ? C5 N2 C24 O1 -79.3(6) . . . . ? C5 N2 C24 N5 98.1(5) . . . . ? C5 N2 C6 Pt1 1.4(5) . . . . ? C5 N2 C6 N3 -179.9(4) . . . . ? C24 N2 C5 N1 164.2(4) . . . . ? C24 N2 C5 C4 -16.1(7) . . . . ? C24 N2 C6 Pt1 -163.9(3) . . . . ? C24 N2 C6 N3 14.9(6) . . . . ? C7 N3 C6 Pt1 0.8(9) . . . . ? C7 N3 C6 N2 -177.5(5) . . . . ? C7 C12 C11 C10 -0.9(9) . . . . ? C7 C8 C9 C10 1.9(8) . . . . ? C6 N2 C5 N1 -0.9(6) . . . . ? C6 N2 C5 C4 178.7(4) . . . . ? C6 N2 C24 O1 85.9(6) . . . . ? C6 N2 C24 N5 -96.7(5) . . . . ? C6 N3 C7 C12 -96.3(6) . . . . ? C6 N3 C7 C8 89.5(7) . . . . ? C1 N1 C5 N2 179.5(4) . . . . ? C1 N1 C5 C4 -0.2(7) . . . . ? C1 C2 C3 C4 0.8(8) . . . . ? C12 C7 C8 C13 172.9(5) . . . . ? C12 C7 C8 C9 -3.4(8) . . . . ? C12 C11 C10 C9 -0.5(9) . . . . ? C16 C17 C18 C19 1.1(9) . . . . ? C16 C21 C20 C19 0.6(10) . . . . ? C2 C3 C4 C5 -0.7(7) . . . . ? C8 C7 C12 C14 -173.5(5) . . . . ? C8 C7 C12 C11 2.9(8) . . . . ? C8 C9 C10 C11 -0.1(9) . . . . ? C13 C8 C9 C10 -174.3(5) . . . . ? C26 N5 C24 O1 -175.1(5) . . . . ? C26 N5 C24 N2 7.7(7) . . . . ? C14 C12 C11 C10 175.4(6) . . . . ? C22 C17 C18 C19 -179.1(6) . . . . ? C25 N5 C24 O1 -2.4(8) . . . . ? C25 N5 C24 N2 -179.7(4) . . . . ? C17 C16 C21 C20 -1.8(9) . . . . ? C17 C16 C21 C23 177.1(6) . . . . ? C17 C18 C19 C20 -2.3(11) . . . . ? C21 C16 C17 C22 -178.9(6) . . . . ? C21 C16 C17 C18 1.0(9) . . . . ? C21 C20 C19 C18 1.4(12) . . . . ? C23 C21 C20 C19 -178.3(7) . . . . ?