#------------------------------------------------------------------------------ #$Date: 2024-09-06 03:44:21 +0300 (Fri, 06 Sep 2024) $ #$Revision: 294557 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716667.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_7716667 loop_ _publ_author_name 'Lv, Zhimin' 'Ali, Amjad' 'Zou, Cheng' 'Wang, Zerui' 'Ma, Minglu' 'Cheng, Na' 'Shad, Man' 'Hao, Huifang' 'Zhang, Yongmin' 'Rahman, Faiz-Ur' _publ_section_title ; Salicylaldehyde-derived piperazine-functionalized hydrazone ligand-based Pt(II) complexes: inhibition of EZH2-dependent tumorigenesis in pancreatic ductal adenocarcinoma, synergism with PARP inhibitors and enhanced apoptosis. ; _journal_issue 33 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 13871 _journal_page_last 13889 _journal_paper_doi 10.1039/d4dt01243g _journal_volume 53 _journal_year 2024 _chemical_formula_moiety 'C12 H15 Br Cl N3 O Pt' _chemical_formula_sum 'C12 H15 Br Cl N3 O Pt' _chemical_formula_weight 527.72 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2021-04-28 _audit_creation_method ; Olex2 1.3-alpha (compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159) ; _audit_update_record ; 2024-04-01 deposited with the CCDC. 2024-07-17 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 105.554(5) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.0059(6) _cell_length_b 11.2147(6) _cell_length_c 11.9096(6) _cell_measurement_reflns_used 3255 _cell_measurement_temperature 149.99(10) _cell_measurement_theta_max 29.0620 _cell_measurement_theta_min 2.5270 _cell_volume 1416.14(13) _computing_cell_refinement 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 1.3-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3-alpha (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 149.99(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.2684 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 -5.00 22.00 1.00 2.00 -- 11.90 38.00 -60.00 27 2 \w 57.00 85.00 1.00 2.00 -- 11.90 38.00 -60.00 28 3 \w -20.00 30.00 1.00 2.00 -- -11.27 -99.00 -60.00 50 4 \w -24.00 71.00 1.00 2.00 -- 11.90 19.00-120.00 95 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0350771000 _diffrn_orient_matrix_UB_12 -0.0519195000 _diffrn_orient_matrix_UB_13 0.0047528000 _diffrn_orient_matrix_UB_21 0.0478004000 _diffrn_orient_matrix_UB_22 -0.0359497000 _diffrn_orient_matrix_UB_23 -0.0124637000 _diffrn_orient_matrix_UB_31 0.0308731000 _diffrn_orient_matrix_UB_32 -0.0032492000 _diffrn_orient_matrix_UB_33 0.0603976000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_av_unetI/netI 0.0464 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 6286 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.239 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 12.913 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.55827 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 2.475 _exptl_crystal_description block _exptl_crystal_F_000 984 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.305 _refine_diff_density_min -1.122 _refine_diff_density_rms 0.168 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 173 _refine_ls_number_reflns 2502 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.027 _refine_ls_R_factor_all 0.0329 _refine_ls_R_factor_gt 0.0266 _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^)+(0.0205P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.0566 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2189 _reflns_number_total 2502 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4dt01243g2.cif _cod_data_source_block n02 _cod_depositor_comments 'Adding full bibliography for 7716663--7716667.cif.' _cod_database_code 7716667 _shelx_shelxl_version_number 2018/3 _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. ; _reflns_odcompleteness_completeness 99.87 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 26.32 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B) 2.b Aromatic/amide H refined with riding coordinates: C2(H2), C4(H4), C5(H5), C7(H7) 2.c Idealised Me refined as rotating group: C12(H12A,H12B,H12C) ; _shelx_res_file ; TITL n02_a.res in P2(1)/n n02.res created by SHELXL-2018/3 at 18:49:12 on 28-Apr-2021 REM Old TITL n02 in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.093, Rweak 0.006, Alpha 0.055 REM 0.458 for 158 systematic absences, Orientation as input REM Formula found by SHELXT: C13 N2 O2 Pt Br CELL 0.71073 11.0059 11.2147 11.9096 90 105.554 90 ZERR 4 0.0006 0.0006 0.0006 0 0.005 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Br Cl N O Pt UNIT 48 60 4 4 12 4 4 L.S. 10 PLAN 2 CONF BOND list 4 fmap 2 acta MORE -1 BOND $H OMIT -3 50 REM REM REM WGHT 0.020500 FVAR 0.20252 PT1 7 0.413852 0.173266 0.331579 11.00000 0.01552 0.01222 = 0.01429 -0.00090 0.00289 -0.00108 BR1 3 0.689475 0.681163 0.091503 11.00000 0.03359 0.01739 = 0.02113 -0.00099 0.01055 -0.00640 CL1 4 0.307883 0.201451 0.474294 11.00000 0.03152 0.02421 = 0.01833 -0.00362 0.01230 -0.00603 O1 6 0.490364 0.332426 0.382070 11.00000 0.02066 0.01369 = 0.01952 -0.00201 0.00861 -0.00299 N1 5 0.494442 0.162273 0.203318 11.00000 0.01360 0.01286 = 0.02641 -0.00950 0.00616 -0.00177 N2 5 0.489164 0.050347 0.139373 11.00000 0.03084 0.01145 = 0.04644 -0.01500 0.02288 -0.00651 N3 5 0.339075 0.006746 0.278591 11.00000 0.01782 0.01877 = 0.01553 0.00084 0.00279 -0.00137 C1 1 0.565842 0.366216 0.210372 11.00000 0.01432 0.00874 = 0.02225 -0.00134 0.00480 0.00131 C2 1 0.611689 0.451556 0.144637 11.00000 0.01429 0.01853 = 0.01442 -0.00572 0.00193 -0.00314 AFIX 43 H2 2 0.629060 0.429137 0.075369 11.00000 -1.20000 AFIX 0 C3 1 0.630488 0.565917 0.181980 11.00000 0.01054 0.02031 = 0.02135 0.00564 0.00419 -0.00367 C4 1 0.611194 0.601835 0.289106 11.00000 0.01792 0.01247 = 0.01880 -0.00468 0.00120 -0.00023 AFIX 43 H4 2 0.627320 0.679956 0.315015 11.00000 -1.20000 AFIX 0 C5 1 0.568209 0.519655 0.354622 11.00000 0.01688 0.01342 = 0.01416 -0.00186 0.00294 0.00334 AFIX 43 H5 2 0.557405 0.542668 0.426347 11.00000 -1.20000 AFIX 0 C6 1 0.539976 0.401694 0.316686 11.00000 0.00729 0.01745 = 0.01803 -0.00018 -0.00021 0.00424 C7 1 0.548913 0.248407 0.164747 11.00000 0.01441 0.01607 = 0.02689 -0.00474 0.00960 0.00146 AFIX 43 H7 2 0.580138 0.232188 0.101128 11.00000 -1.20000 AFIX 0 C8 1 0.535392 -0.044811 0.226205 11.00000 0.02260 0.01440 = 0.07228 -0.00847 0.01313 0.00890 AFIX 23 H8A 2 0.610211 -0.016650 0.283392 11.00000 -1.20000 H8B 2 0.559400 -0.113329 0.187278 11.00000 -1.20000 AFIX 0 C9 1 0.438185 -0.083773 0.288978 11.00000 0.03033 0.01141 = 0.03256 0.00290 0.00154 0.00115 AFIX 23 H9A 2 0.400187 -0.158367 0.255996 11.00000 -1.20000 H9B 2 0.479830 -0.097191 0.370707 11.00000 -1.20000 AFIX 0 C10 1 0.266219 0.013952 0.152326 11.00000 0.02463 0.02149 = 0.01766 -0.00358 0.00238 -0.00549 AFIX 23 H10A 2 0.209734 0.081956 0.140346 11.00000 -1.20000 H10B 2 0.215834 -0.057537 0.130366 11.00000 -1.20000 AFIX 0 C11 1 0.358762 0.026800 0.075893 11.00000 0.04042 0.02188 = 0.02438 -0.01044 0.02029 -0.01408 AFIX 23 H11A 2 0.356179 -0.045986 0.031312 11.00000 -1.20000 H11B 2 0.329635 0.091183 0.020868 11.00000 -1.20000 AFIX 0 C12 1 0.251614 -0.038804 0.345657 11.00000 0.03596 0.02546 = 0.02459 -0.00209 0.01407 -0.01281 AFIX 137 H12A 2 0.297160 -0.048903 0.425958 11.00000 -1.50000 H12B 2 0.217167 -0.114061 0.313991 11.00000 -1.50000 H12C 2 0.184389 0.017322 0.340063 11.00000 -1.50000 AFIX 0 HKLF 4 REM n02_a.res in P2(1)/n REM wR2 = 0.0566, GooF = S = 1.027, Restrained GooF = 1.027 for all data REM R1 = 0.0266 for 2189 Fo > 4sig(Fo) and 0.0329 for all 2502 data REM 173 parameters refined using 0 restraints END WGHT 0.0197 0.0000 REM Highest difference peak 1.305, deepest hole -1.122, 1-sigma level 0.168 Q1 1 0.3614 0.2609 0.3196 11.00000 0.05 1.31 Q2 1 0.4579 0.2612 0.3218 11.00000 0.05 1.28 ; _shelx_res_checksum 28316 _shelx_hkl_file ; 0 0 -2 1915.35 46.36 0 0 2 1837.21 46.88 0 0 -3 0.95 1.04 0 0 3 -0.87 0.69 0 0 -4 1730.78 46.68 0 0 -4 1772.81 51.18 0 0 -5 -0.57 1.74 0 0 -6 1707.63 55.56 0 0 -7 2.65 2.77 0 0 -8 623.30 32.13 0 0 -9 0.75 4.13 0 0 -10 7.26 4.55 0 0 -11 0.69 4.01 0 0 -12 927.25 50.36 0 0 -13 -5.30 6.09 0 0 -14 185.63 23.84 0 -1 1 263.31 9.43 0 -1 -1 304.97 9.89 0 -1 -1 246.78 10.59 0 1 1 245.81 10.56 0 1 1 318.09 9.95 0 1 -1 243.07 9.39 0 1 2 3265.19 86.00 0 -1 -2 3773.85 88.59 0 1 2 3747.80 86.28 0 -1 -2 3723.79 86.17 0 -1 -2 3228.46 86.01 0 1 3 424.97 15.96 0 -1 3 484.53 13.68 0 1 3 467.71 17.78 0 -1 -3 448.84 18.20 0 -1 -3 434.34 16.27 0 -1 -3 439.78 17.55 0 -1 4 162.78 7.82 0 1 4 140.22 9.86 0 1 4 157.45 8.24 0 -1 -4 167.92 10.76 0 -1 -4 164.89 10.54 0 -1 -5 139.30 10.82 0 -1 5 148.34 8.64 0 -1 -5 141.11 10.33 0 1 5 141.73 10.94 0 1 5 143.93 7.73 0 -1 -6 5.65 2.82 0 -1 -6 5.81 2.89 0 1 6 5.90 1.52 0 1 7 4.09 1.30 0 1 -7 7.42 3.21 0 -1 -7 7.20 3.01 0 -1 -8 397.20 24.60 0 1 -8 392.23 24.88 0 1 8 414.47 13.76 0 -1 -9 150.46 15.74 0 1 -9 143.46 15.58 0 1 -10 742.71 40.35 0 -1 -10 714.02 38.79 0 -1 -11 128.89 16.79 0 1 -11 161.41 18.56 0 -1 -12 167.85 19.84 0 1 -12 169.34 12.88 0 1 -12 211.94 23.18 0 1 -13 37.09 11.64 0 -1 -13 30.71 9.33 0 1 -14 516.41 40.82 0 -1 -14 499.00 39.36 0 -2 0 732.05 25.32 0 -2 -1 1980.84 55.70 0 -2 1 1961.99 53.68 0 2 -1 2027.44 54.18 0 -2 2 87.72 6.13 0 2 2 84.83 7.45 0 -2 -2 87.82 7.90 0 2 2 92.52 6.44 0 2 -2 83.56 6.22 0 -2 -2 87.66 7.59 0 2 3 298.63 15.23 0 2 -3 311.84 12.34 0 -2 -3 319.83 14.77 0 -2 -3 314.90 16.93 0 2 3 326.03 14.63 0 -2 -3 290.29 15.35 0 2 -4 146.26 6.65 0 -2 -4 134.45 9.93 0 -2 -4 145.67 10.33 0 -2 -4 144.06 11.40 0 2 4 148.89 10.43 0 2 4 154.27 10.36 0 2 5 606.38 23.51 0 -2 -5 582.66 26.70 0 2 -5 600.85 17.94 0 -2 5 600.85 18.58 0 2 5 618.60 26.00 0 -2 -5 640.59 26.06 0 -2 -6 208.01 14.93 0 2 6 196.43 11.91 0 -2 -6 215.79 15.28 0 2 6 224.78 15.48 0 2 -6 219.46 9.23 0 2 7 721.83 32.83 0 -2 -7 727.88 32.91 0 2 -7 717.00 33.85 0 2 7 697.30 25.64 0 -2 -7 691.78 31.71 0 2 -7 727.11 22.67 0 -2 -8 173.37 15.70 0 2 -8 164.48 9.17 0 2 -8 152.18 15.46 0 2 8 170.09 10.21 0 -2 -8 152.24 13.86 0 2 9 96.47 7.25 0 2 -9 95.38 7.22 0 2 -9 97.55 13.26 0 -2 -9 102.79 12.94 0 2 -10 4.61 4.34 0 -2 -10 5.30 3.20 0 2 -10 10.31 2.63 0 2 10 6.57 2.01 0 2 -11 306.26 14.90 0 -2 -11 251.62 23.14 0 2 -11 286.24 25.83 0 -2 -12 313.47 27.76 0 2 -12 333.54 29.58 0 -2 -13 657.63 43.31 0 2 -13 609.71 43.15 0 -2 -14 179.17 23.31 0 2 -14 177.69 24.16 0 -3 0 1.13 1.55 0 -3 1 2728.48 74.82 0 -3 -1 2742.32 77.15 0 3 -1 2709.07 75.62 0 3 -2 421.51 19.30 0 3 2 418.28 21.08 0 -3 2 415.73 18.45 0 -3 -2 401.16 20.61 0 -3 -3 1661.16 53.80 0 3 3 1660.51 53.69 0 3 -3 1733.38 49.89 0 -3 3 1672.63 48.05 0 3 3 1765.21 49.74 0 -3 -3 1636.92 55.12 0 -3 -4 8.22 2.79 0 -3 -4 4.82 2.50 0 3 4 4.98 2.22 0 3 -4 10.04 2.50 0 -3 -4 8.04 2.71 0 3 4 12.88 3.58 0 -3 -5 70.28 8.32 0 3 5 78.83 8.54 0 3 5 72.79 8.38 0 -3 -5 71.94 9.32 0 3 -5 76.38 5.67 0 -3 -5 84.74 8.77 0 -3 -6 4.89 3.09 0 3 6 7.31 3.44 0 -3 -6 4.64 2.64 0 -3 6 1.78 0.79 0 3 6 -0.35 2.56 0 3 -6 1.97 0.91 0 3 -7 143.35 14.69 0 -3 -7 159.62 13.93 0 3 7 147.39 13.71 0 -3 -7 134.70 13.85 0 3 7 140.21 11.43 0 3 -8 5.75 4.58 0 3 8 -0.89 2.65 0 -3 -8 4.03 2.45 0 -3 -8 6.44 3.68 0 3 8 -0.13 2.51 0 3 -9 924.10 44.84 0 3 9 884.61 32.89 0 -3 -9 863.62 41.44 0 -3 -9 998.44 44.04 0 3 -10 2.47 4.40 0 -3 -10 -1.13 3.65 0 3 10 2.41 1.69 0 3 -11 626.04 40.14 0 -3 -11 652.12 38.86 0 -3 -12 1.23 4.12 0 3 -12 8.34 7.47 0 3 -13 160.93 21.97 0 -3 -13 159.27 20.89 0 -3 -14 13.07 6.70 0 3 -14 41.69 13.63 0 -4 0 207.54 15.22 0 4 0 206.42 15.29 0 4 -1 3160.52 88.69 0 -4 -1 3093.68 89.60 0 -4 1 2991.47 87.00 0 4 2 176.02 14.61 0 -4 2 177.18 13.00 0 -4 -2 180.77 14.66 0 4 -2 172.81 13.37 0 -4 -3 178.59 15.26 0 -4 3 195.39 12.92 0 4 -3 198.95 13.80 0 4 3 194.64 12.50 0 -4 -3 211.98 16.06 0 4 3 201.59 15.78 0 4 4 19.35 4.71 0 4 -4 24.03 4.45 0 4 4 24.01 4.57 0 -4 -4 16.54 4.88 0 -4 -4 27.15 6.45 0 4 5 518.76 24.64 0 4 5 497.18 26.23 0 4 -5 504.21 21.12 0 -4 -5 434.27 26.80 0 -4 -5 426.91 24.66 0 4 6 69.33 9.00 0 4 6 65.00 8.83 0 -4 -6 74.66 10.77 0 -4 -6 75.01 9.23 0 4 -6 75.48 6.37 0 -4 -7 765.41 39.11 0 4 7 806.49 36.14 0 -4 -7 794.97 36.09 0 4 7 820.45 35.24 0 4 -7 770.67 23.96 0 4 -8 72.20 11.54 0 -4 -8 100.42 12.23 0 4 8 100.22 10.69 0 4 8 83.90 11.26 0 -4 -8 86.55 12.48 0 -4 -9 97.55 13.33 0 4 -9 87.87 13.35 0 -4 -9 113.59 14.56 0 -4 -10 19.64 6.68 0 4 -10 7.71 5.02 0 -4 -10 9.92 5.71 0 4 -11 316.92 27.93 0 -4 -11 259.93 24.54 0 4 -12 44.45 11.52 0 -4 -12 28.06 8.71 0 4 -13 843.98 53.77 0 -4 -13 844.24 50.70 0 -4 -14 20.63 8.09 0 -5 0 1.58 2.74 0 5 0 2.08 3.03 0 -5 -1 1114.63 45.13 0 -5 1 1096.38 43.36 0 5 -1 1162.07 45.47 0 5 2 2827.79 86.53 0 5 -2 2697.15 83.37 0 -5 -2 2755.71 85.55 0 -5 2 2672.35 80.99 0 -5 -3 543.90 29.29 0 5 -3 509.71 26.64 0 -5 -3 502.97 29.25 0 5 3 516.91 23.59 0 -5 3 501.93 25.04 0 -5 -4 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88.96 17.03 -10 -8 -3 176.37 23.52 -10 -8 -4 189.65 24.95 -10 -9 10 -12.30 7.07 -10 -9 9 20.16 8.70 -10 -9 8 -1.50 5.16 -10 -9 7 89.27 16.17 10 -9 -7 86.99 17.55 -10 -9 6 11.03 6.14 10 -9 -6 23.75 10.70 -10 -9 5 240.09 26.26 10 -9 -5 200.80 24.64 -10 -9 4 29.64 10.77 10 -9 -4 6.13 6.02 -10 -9 3 234.65 26.36 10 -9 -3 210.19 23.42 -10 -9 2 39.38 12.20 10 -9 -2 40.87 10.48 10 -9 -1 33.15 9.01 -10 -9 1 57.32 14.09 10 -9 0 110.41 15.61 -10 -9 0 94.47 17.88 -10 -9 -1 479.84 39.48 10 -10 -6 0.40 6.74 10 -10 -5 25.06 10.09 10 -10 -4 3.38 4.86 10 -10 -3 142.75 20.73 10 -10 -2 -0.94 4.62 10 -10 -1 602.84 39.64 10 -11 -4 117.61 19.75 10 -11 -3 193.14 23.84 -11 0 12 -3.94 5.42 -11 0 11 200.91 20.49 -11 0 10 -3.10 4.44 -11 0 9 285.62 24.21 -11 0 8 -5.12 5.31 -11 0 7 161.56 17.90 -11 0 6 -4.39 3.71 -11 0 5 676.75 38.72 -11 0 4 -1.29 3.25 -11 0 3 496.31 32.60 -11 0 2 1.60 3.15 -11 0 1 -3.19 5.06 -11 0 0 -1.70 4.92 -11 0 -1 381.80 28.77 -11 0 -2 1.28 3.96 -11 0 -3 407.04 30.54 -11 0 -4 5.10 5.40 -11 0 -5 67.88 12.15 -11 0 -6 -4.49 6.15 11 -1 -12 51.51 12.38 -11 -1 12 48.25 10.71 -11 1 12 54.07 10.58 11 -1 -11 15.58 7.86 -11 -1 11 6.28 4.66 -11 1 11 8.35 6.08 11 -1 -10 8.73 6.99 -11 -1 10 -0.36 3.68 -11 1 10 3.19 4.05 -11 1 9 -7.04 4.88 11 -1 -9 -7.03 5.08 -11 -1 9 -2.42 4.84 -11 1 8 80.04 13.14 11 -1 -8 83.05 14.28 -11 -1 8 97.64 14.31 -11 -1 7 534.97 33.91 -11 1 7 500.96 33.09 -11 -1 6 364.99 27.59 -11 1 6 395.21 28.82 -11 -1 5 287.57 23.89 -11 1 5 252.58 22.81 -11 1 4 -0.68 4.40 -11 -1 4 3.50 3.14 -11 -1 4 0.54 3.61 -11 -1 3 249.80 19.07 -11 -1 3 235.84 21.90 -11 1 3 215.95 20.87 -11 -1 2 208.84 20.76 -11 1 2 236.15 21.85 -11 -1 1 463.19 31.50 -11 1 1 410.89 29.74 -11 -1 0 95.49 14.18 -11 1 0 91.49 13.91 -11 -1 -1 153.49 18.16 -11 1 -1 109.23 15.04 -11 -1 -2 -2.94 5.51 -11 1 -2 2.16 3.61 -11 -1 -3 18.04 7.38 -11 1 -3 14.57 6.08 -11 -1 -4 44.37 10.17 -11 1 -4 33.24 8.90 -11 -1 -5 205.44 21.49 -11 1 -5 228.26 22.50 -11 -1 -6 87.82 14.47 -11 1 -6 64.42 12.29 -11 2 12 53.53 11.50 11 -2 -12 48.27 12.60 -11 -2 12 46.52 9.71 -11 2 11 45.20 10.51 11 -2 -11 35.09 9.45 -11 -2 11 48.25 10.31 -11 2 10 143.33 17.45 11 -2 -10 136.23 19.29 -11 -2 10 143.80 17.36 11 -2 -9 95.58 15.78 -11 -2 9 108.75 15.07 11 -2 -8 322.47 28.44 -11 -2 8 295.27 25.12 11 -2 -7 133.21 17.99 -11 -2 7 110.96 15.31 11 -2 -6 29.80 9.08 -11 -2 6 57.92 11.28 -11 -2 5 301.41 20.57 -11 -2 5 260.78 23.34 -11 -2 4 707.90 33.25 -11 -2 4 767.00 41.98 -11 -2 3 206.81 15.91 -11 -2 3 218.00 21.75 -11 2 2 73.38 12.44 -11 -2 2 96.37 14.41 -11 2 1 8.10 4.13 -11 -2 1 13.61 5.98 -11 2 0 63.26 11.28 -11 -2 0 76.95 13.06 -11 -2 -1 36.44 9.42 -11 2 -1 25.59 7.31 -11 -2 -2 218.69 22.25 -11 2 -2 236.54 22.44 -11 -2 -3 89.37 14.38 -11 2 -3 67.22 12.14 -11 2 -4 203.42 21.06 -11 -2 -4 179.58 20.63 -11 -2 -5 30.54 8.59 -11 2 -5 26.08 7.57 -11 -2 -6 -4.13 5.69 -11 2 -6 10.01 5.98 -11 -3 12 135.25 17.32 11 -3 -11 2.18 4.68 -11 -3 11 8.60 5.59 11 -3 -10 15.87 7.42 -11 -3 10 14.09 7.00 11 -3 -9 0.17 4.28 -11 -3 9 -9.71 6.70 11 -3 -8 167.69 20.82 -11 -3 8 162.19 18.68 11 -3 -7 34.13 9.46 -11 -3 7 12.81 6.66 11 -3 -6 1138.91 56.93 -11 -3 6 1178.10 55.08 11 -3 -5 7.46 5.45 -11 -3 5 9.35 5.55 -11 -3 4 -0.47 4.69 -11 -3 3 6.07 4.31 -11 -3 2 500.41 34.17 -11 -3 1 -3.48 4.11 -11 -3 0 443.69 32.34 -11 3 -1 3.90 3.64 -11 -3 -1 -2.00 3.73 -11 3 -2 22.87 7.54 -11 -3 -2 41.21 10.14 -11 -3 -3 13.76 6.99 -11 3 -3 7.19 4.84 -11 -3 -4 63.33 12.80 -11 3 -4 55.93 11.03 -11 -3 -5 -0.42 4.10 -11 3 -5 7.65 5.14 -11 -3 -6 385.19 32.16 -11 3 -6 393.33 30.02 -11 -4 11 7.04 5.68 11 -4 -10 175.67 22.88 -11 -4 10 169.24 19.35 11 -4 -9 21.76 8.30 -11 -4 9 35.80 9.29 11 -4 -8 567.88 39.73 -11 -4 8 517.13 35.08 11 -4 -7 5.39 4.93 -11 -4 7 5.44 5.48 11 -4 -6 63.91 12.92 -11 -4 6 52.51 11.07 11 -4 -5 33.10 9.74 -11 -4 5 20.26 7.17 11 -4 -4 906.30 48.77 -11 -4 4 928.91 49.04 -11 -4 3 94.76 14.55 -11 -4 2 43.59 10.48 -11 -4 1 9.05 6.50 -11 -4 0 123.00 17.34 -11 -4 -1 7.78 5.49 -11 -4 -2 264.58 25.59 -11 4 -3 9.70 5.25 -11 -4 -3 25.06 8.44 -11 -4 -4 107.10 16.63 -11 4 -4 125.49 16.90 -11 -4 -5 4.77 4.98 -11 4 -5 -2.11 4.76 -11 -4 -6 10.35 5.33 -11 -5 11 58.76 11.76 11 -5 -10 8.94 6.89 -11 -5 10 9.88 5.01 11 -5 -9 12.34 7.13 -11 -5 9 17.60 8.09 11 -5 -8 4.41 4.36 -11 -5 8 16.53 6.02 11 -5 -7 307.09 28.70 -11 -5 7 271.80 25.36 11 -5 -6 484.08 35.87 -11 -5 6 491.38 34.85 -11 -5 5 196.77 21.55 11 -5 -5 183.76 21.34 11 -5 -4 27.03 9.04 -11 -5 4 25.11 9.07 11 -5 -3 64.84 12.77 -11 -5 3 91.53 14.66 -11 -5 2 279.23 26.12 -11 -5 1 347.65 29.56 -11 -5 0 110.07 16.55 -11 -5 -1 71.57 13.19 -11 -5 -2 -0.14 5.33 -11 -5 -3 26.00 8.68 -11 5 -4 23.21 7.63 -11 -5 -4 28.35 10.01 -11 -5 -5 237.03 25.83 -11 5 -5 175.44 20.46 -11 -5 -6 204.30 24.10 -11 -6 11 129.62 18.37 -11 -6 10 11.29 6.57 11 -6 -9 245.24 27.93 -11 -6 9 344.90 29.30 11 -6 -8 42.01 10.67 -11 -6 8 43.13 10.98 11 -6 -7 103.31 17.33 -11 -6 7 115.02 17.19 11 -6 -6 14.17 7.23 -11 -6 6 -2.64 6.11 11 -6 -5 334.64 29.83 -11 -6 5 357.44 30.16 11 -6 -4 85.45 14.51 -11 -6 4 87.75 14.91 11 -6 -3 496.98 35.66 -11 -6 3 592.16 39.59 11 -6 -2 7.78 5.37 -11 -6 2 3.36 6.01 -11 -6 1 2.93 5.15 -11 -6 0 -7.06 5.99 -11 -6 -1 213.70 24.02 -11 -6 -2 21.17 8.79 -11 -6 -3 220.42 25.10 -11 -6 -4 4.48 5.31 -11 6 -5 31.70 10.01 -11 -6 -5 48.43 12.00 -11 -7 10 12.27 7.13 -11 -7 9 6.70 7.22 -11 -7 8 17.79 7.89 11 -7 -8 26.12 10.28 11 -7 -7 478.82 38.88 -11 -7 7 530.81 38.45 11 -7 -6 5.63 5.63 -11 -7 6 4.47 4.39 11 -7 -5 325.38 30.18 -11 -7 5 363.23 31.37 11 -7 -4 19.97 8.77 -11 -7 4 15.81 8.60 11 -7 -3 181.83 21.43 -11 -7 3 196.55 23.08 11 -7 -2 21.60 8.62 -11 -7 2 42.91 11.62 -11 -7 1 542.19 39.69 11 -7 -1 487.92 34.61 -11 -7 0 11.88 6.05 -11 -7 -1 164.50 22.65 -11 -7 -2 26.15 10.39 -11 -8 10 97.99 16.82 -11 -8 9 122.92 18.48 -11 -8 8 74.67 14.82 -11 -8 7 69.98 15.11 11 -8 -7 35.60 11.31 -11 -8 6 -2.49 4.51 11 -8 -6 6.20 6.01 11 -8 -5 341.27 31.98 -11 -8 5 407.09 34.29 11 -8 -4 124.69 19.00 -11 -8 4 168.06 22.37 -11 -8 3 237.55 26.72 11 -8 -3 200.02 23.07 11 -8 -2 70.87 13.71 -11 -8 2 72.91 15.54 11 -8 -1 -2.36 6.94 -11 -8 1 3.50 4.91 11 -9 -5 86.92 16.64 11 -9 -4 3.18 6.27 11 -9 -3 25.21 9.37 11 -9 -2 434.34 34.87 11 -9 -1 54.60 12.48 11 -10 -4 616.92 45.44 11 -10 -3 39.70 11.52 11 -10 -2 110.29 17.56 -12 0 12 351.00 28.75 -12 0 11 3.21 4.43 -12 0 10 176.86 20.09 -12 0 9 -5.06 6.27 -12 0 8 46.72 10.39 -12 0 7 2.02 4.44 -12 0 6 354.92 28.36 -12 0 5 -8.48 5.45 -12 0 4 41.77 9.66 -12 0 3 -2.70 4.08 -12 0 2 2.79 4.29 -12 0 1 3.13 4.67 -12 0 0 417.86 31.41 -12 0 -1 -9.20 6.27 -12 0 -2 450.94 33.16 -12 0 -3 8.62 6.17 -12 0 -4 161.44 19.91 -12 0 -5 2.35 5.09 -12 0 -6 366.23 30.74 -12 -1 12 31.68 9.70 -12 1 12 30.66 9.18 -12 -1 11 14.50 6.82 -12 1 11 10.22 5.72 -12 -1 10 371.57 29.54 -12 1 10 350.81 28.74 -12 -1 9 77.99 13.40 -12 1 9 63.23 12.13 -12 -1 8 302.67 26.54 -12 1 8 278.18 25.46 -12 -1 7 11.47 6.36 -12 1 7 8.42 4.13 -12 -1 6 -0.23 4.02 -12 1 6 0.80 3.68 -12 -1 5 44.08 10.15 -12 1 5 45.22 10.29 -12 -1 4 199.21 21.17 -12 1 4 192.77 20.66 -12 -1 3 63.68 12.07 -12 1 3 40.19 9.81 -12 -1 2 237.00 22.89 -12 1 2 223.68 22.34 -12 -1 1 32.92 8.95 -12 1 1 35.81 9.51 -12 -1 0 224.91 22.63 -12 1 0 153.90 18.74 -12 -1 -1 15.39 6.89 -12 1 -1 -0.33 3.69 -12 -1 -2 256.22 25.10 -12 1 -2 226.33 23.12 -12 -1 -3 109.89 16.92 -12 1 -3 115.05 16.46 -12 -1 -4 304.45 27.70 -12 1 -4 313.90 28.09 -12 -1 -5 26.13 9.21 -12 1 -5 68.88 13.60 -12 -1 -6 -3.72 6.91 -12 -2 12 205.61 21.94 -12 2 12 150.04 19.52 -12 -2 11 350.58 29.28 -12 2 11 328.37 28.39 -12 2 10 9.09 5.34 12 -2 -10 10.72 6.72 -12 -2 10 14.24 5.96 -12 2 9 2.97 4.95 12 -2 -9 -0.51 6.15 -12 -2 9 1.86 4.11 -12 2 8 84.97 14.18 12 -2 -8 96.77 16.12 -12 -2 8 67.25 12.78 -12 -2 7 333.17 27.81 -12 2 7 282.47 25.96 -12 2 6 162.24 19.34 -12 -2 6 175.36 20.24 -12 -2 5 261.66 24.65 -12 2 5 196.75 21.17 -12 2 4 8.19 5.38 -12 -2 4 17.57 7.13 -12 2 3 0.72 3.97 -12 -2 3 -6.81 6.04 -12 2 2 -1.48 4.77 -12 -2 2 9.07 5.99 -12 -2 1 95.36 15.33 -12 2 1 86.93 13.59 -12 -2 0 170.43 20.17 -12 2 0 125.85 17.04 -12 -2 -1 457.31 33.94 -12 2 -1 417.68 31.84 -12 -2 -2 139.56 18.60 -12 2 -2 112.42 16.26 -12 -2 -3 11.90 6.63 -12 2 -3 21.11 8.56 -12 -2 -4 44.18 11.30 -12 2 -4 27.09 9.03 -12 -2 -5 151.23 20.00 -12 2 -5 151.02 19.64 -12 -2 -6 61.36 13.13 -12 3 12 11.76 6.89 -12 -3 11 40.80 10.09 -12 -3 10 23.61 8.16 12 -3 -9 744.85 48.02 -12 -3 9 699.71 42.86 12 -3 -8 13.61 7.08 -12 -3 8 11.63 6.22 12 -3 -7 202.64 23.45 -12 -3 7 194.83 21.57 12 -3 -6 2.27 4.78 -12 -3 6 -0.10 4.18 -12 -3 5 124.81 17.29 -12 -3 4 21.21 8.41 -12 -3 3 275.04 25.83 -12 -3 2 -2.19 4.31 -12 -3 1 306.96 27.52 -12 3 1 290.86 26.29 -12 3 0 18.64 8.28 -12 -3 0 10.77 4.36 -12 -3 -1 -3.55 4.32 -12 3 -1 -2.22 5.31 -12 -3 -2 41.67 10.73 -12 3 -2 25.69 8.00 -12 -3 -3 628.36 41.72 -12 3 -3 510.39 36.57 -12 -3 -4 14.73 6.78 -12 3 -4 41.94 10.31 -12 -3 -5 103.79 16.72 -12 3 -5 100.72 15.89 -12 -4 11 394.24 31.61 -12 -4 10 34.95 9.83 12 -4 -9 7.67 5.30 -12 -4 9 -2.14 4.20 12 -4 -8 13.64 8.27 -12 -4 8 10.52 6.61 12 -4 -7 345.30 31.62 -12 -4 7 428.14 32.69 12 -4 -6 51.18 12.54 -12 -4 6 29.76 9.29 -12 -4 5 202.46 22.49 12 -4 -5 238.22 25.03 -12 -4 4 8.72 6.75 -12 -4 3 5.28 4.37 -12 -4 2 6.44 5.11 -12 -4 1 42.45 11.23 -12 -4 0 66.10 13.24 -12 -4 -1 634.70 42.02 -12 4 -1 552.67 38.18 -12 4 -2 -5.60 5.56 -12 -4 -2 23.34 9.03 -12 -4 -3 29.63 9.30 -12 4 -3 28.73 9.47 -12 -4 -4 4.92 4.77 -12 4 -4 0.08 4.22 -12 4 -5 170.45 20.80 -12 -5 11 42.74 10.50 -12 -5 10 152.34 19.68 -12 -5 9 279.34 26.97 12 -5 -8 236.53 27.20 -12 -5 8 273.74 26.64 12 -5 -7 57.04 13.52 -12 -5 7 70.18 13.75 12 -5 -6 0.98 5.47 -12 -5 6 -1.82 4.29 12 -5 -5 50.72 11.36 -12 -5 5 87.74 15.15 12 -5 -4 90.74 15.69 -12 -5 4 121.44 18.02 -12 -5 3 113.75 17.37 -12 -5 2 218.45 23.99 -12 -5 1 142.39 19.80 -12 -5 0 72.16 13.51 -12 -5 -1 4.14 4.53 -12 -5 -2 156.49 21.30 -12 5 -3 218.02 24.31 -12 -5 -3 227.74 25.66 -12 5 -4 188.14 22.12 -12 -6 10 127.72 18.66 -12 -6 9 -2.27 4.32 -12 -6 8 114.90 17.65 12 -6 -7 7.01 6.60 -12 -6 7 13.59 7.52 12 -6 -6 412.49 35.42 -12 -6 6 393.56 33.00 12 -6 -5 19.36 8.72 -12 -6 5 18.43 7.65 12 -6 -4 87.66 15.77 -12 -6 4 117.12 17.65 12 -6 -3 0.64 4.59 -12 -6 3 3.81 4.87 -12 -6 2 -2.77 6.44 -12 -6 1 -1.38 5.08 -12 -6 0 576.11 42.18 -12 6 -4 33.78 10.33 -12 -7 8 293.34 29.63 -12 -7 7 8.04 6.06 12 -7 -6 11.68 7.48 -12 -7 6 13.52 7.52 12 -7 -5 3.96 5.58 -12 -7 5 5.58 5.98 12 -7 -4 151.17 21.19 -12 -7 4 175.32 22.49 12 -7 -3 58.93 13.18 12 -8 -5 71.68 15.81 12 -8 -4 32.44 9.67 12 -8 -3 2.83 4.66 12 -8 -2 4.81 5.97 12 -9 -4 1.93 6.70 12 -9 -3 122.37 19.51 -13 0 11 0.94 4.95 -13 0 10 2.05 5.50 -13 0 9 88.66 15.20 -13 0 8 -1.90 4.80 -13 0 7 315.59 28.27 -13 0 6 0.30 3.61 -13 0 5 210.49 22.42 -13 0 4 7.84 6.43 -13 0 3 413.13 32.20 -13 0 2 -1.10 4.29 -13 0 1 544.34 37.59 -13 0 0 2.53 4.50 -13 0 -1 22.03 8.60 -13 0 -2 3.81 5.77 -13 0 -3 189.18 22.48 -13 0 -4 3.09 4.50 -13 -1 11 200.95 22.61 -13 1 11 179.42 21.61 -13 -1 10 39.99 9.94 -13 1 10 16.51 6.57 -13 -1 9 30.71 9.21 -13 1 9 -2.00 4.94 -13 -1 8 1.59 4.24 -13 1 8 4.33 3.92 -13 -1 7 5.67 6.63 -13 1 7 -10.33 7.15 -13 -1 6 49.05 11.03 -13 1 6 40.90 10.36 -13 -1 5 292.96 27.01 -13 1 5 328.84 28.44 -13 -1 4 157.24 19.45 -13 1 4 140.94 18.55 -13 -1 3 195.77 21.86 -13 1 3 220.74 23.01 -13 -1 2 -1.73 5.31 -13 1 2 -4.01 5.05 -13 -1 1 85.75 15.41 -13 1 1 78.10 13.79 -13 -1 0 129.47 17.94 -13 1 0 107.69 16.45 -13 -1 -1 365.32 31.16 -13 1 -1 333.40 29.63 -13 -1 -2 71.61 13.91 -13 1 -2 74.02 13.78 -13 -1 -3 84.50 15.49 -13 1 -3 69.44 14.26 -13 1 -4 10.67 7.54 -13 -2 11 23.57 8.87 -13 -2 10 60.02 13.30 -13 2 10 54.88 12.72 -13 2 9 70.68 13.47 -13 -2 9 65.75 13.05 -13 2 8 129.98 18.12 -13 -2 8 125.15 17.98 -13 2 7 69.76 13.28 -13 -2 7 70.44 13.82 -13 -2 6 204.13 23.03 -13 2 6 217.71 23.23 -13 2 5 52.50 11.23 -13 -2 5 64.41 12.97 -13 -2 4 16.64 7.66 -13 2 4 -0.85 5.30 -13 -2 3 130.09 18.25 -13 2 3 156.51 19.46 -13 -2 2 373.30 31.23 -13 2 2 349.50 29.83 -13 -2 1 129.59 18.35 -13 2 1 120.88 17.18 -13 -2 0 137.59 19.44 -13 2 0 121.73 17.44 -13 -2 -1 4.08 4.96 -13 2 -1 -7.16 6.44 -13 -2 -2 31.66 9.97 -13 2 -2 21.53 8.02 -13 2 -3 68.51 13.56 -13 -3 11 2.68 5.20 -13 -3 10 116.28 17.37 -13 -3 9 -11.56 6.73 -13 -3 8 0.70 4.73 -13 -3 7 12.31 6.87 -13 -3 6 86.85 15.04 -13 3 5 19.79 7.49 -13 -3 5 22.58 9.24 -13 -3 4 594.36 40.10 -13 3 4 475.75 36.30 -13 3 3 7.90 5.74 -13 -3 3 14.03 7.61 -13 3 2 6.10 3.91 -13 -3 2 12.23 7.09 -13 3 1 1.26 4.95 -13 -3 1 -5.47 6.59 -13 -3 0 241.61 25.28 -13 3 0 208.59 23.37 -13 -3 -1 0.70 4.44 -13 3 -1 -4.56 4.86 -13 3 -2 213.45 23.64 -13 3 -3 -0.69 4.48 -13 -4 9 46.70 11.55 -13 -4 8 101.31 16.89 13 -4 -7 57.30 13.91 -13 -4 7 46.84 11.55 -13 -4 6 284.24 27.52 -13 -4 5 0.11 6.17 -13 -4 4 48.35 11.53 -13 -4 3 13.66 7.55 -13 -4 2 502.71 38.48 -13 4 1 56.76 12.12 -13 -4 1 53.89 12.40 -13 4 0 83.14 14.92 -13 4 -1 -2.65 5.41 13 -5 -6 43.65 12.45 13 -6 -5 78.91 16.21 13 -7 -4 3.37 5.46 0 0 0 0.00 0.00 TITL n02 in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.71073 11.005874 11.214709 11.909586 90.0000 105.5545 90.0000 ZERR 6.00 0.000597 0.000575 0.000613 0.0000 0.0053 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O UNIT 66.00 60.00 6.00 6.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 30075 _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 1.487 _oxdiff_exptl_absorpt_empirical_full_min 0.761 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0.41385(2) 0.17327(2) 0.33158(2) 0.01422(9) Uani 1 1 d . . . . . Br1 Br 0.68948(6) 0.68116(5) 0.09150(4) 0.02342(16) Uani 1 1 d . . . . . Cl1 Cl 0.30788(14) 0.20145(13) 0.47429(11) 0.0236(3) Uani 1 1 d . . . . . O1 O 0.4904(4) 0.3324(3) 0.3821(3) 0.0173(9) Uani 1 1 d . . . . . N1 N 0.4944(4) 0.1623(4) 0.2033(4) 0.0175(11) Uani 1 1 d . . . . . N2 N 0.4892(5) 0.0503(4) 0.1394(4) 0.0272(12) Uani 1 1 d . . . . . N3 N 0.3391(4) 0.0067(4) 0.2786(3) 0.0177(11) Uani 1 1 d . . . . . C1 C 0.5658(5) 0.3662(5) 0.2104(4) 0.0151(12) Uani 1 1 d . . . . . C2 C 0.6117(5) 0.4516(5) 0.1446(4) 0.0161(12) Uani 1 1 d . . . . . H2 H 0.629060 0.429137 0.075369 0.019 Uiso 1 1 calc R U . . . C3 C 0.6305(5) 0.5659(5) 0.1820(4) 0.0174(13) Uani 1 1 d . . . . . C4 C 0.6112(5) 0.6018(5) 0.2891(4) 0.0171(12) Uani 1 1 d . . . . . H4 H 0.627320 0.679956 0.315015 0.021 Uiso 1 1 calc R U . . . C5 C 0.5682(5) 0.5197(5) 0.3546(4) 0.0151(12) Uani 1 1 d . . . . . H5 H 0.557405 0.542668 0.426347 0.018 Uiso 1 1 calc R U . . . C6 C 0.5400(5) 0.4017(5) 0.3167(4) 0.0150(12) Uani 1 1 d . . . . . C7 C 0.5489(5) 0.2484(5) 0.1647(4) 0.0183(13) Uani 1 1 d . . . . . H7 H 0.580138 0.232188 0.101128 0.022 Uiso 1 1 calc R U . . . C8 C 0.5354(6) -0.0448(6) 0.2262(6) 0.0363(17) Uani 1 1 d . . . . . H8A H 0.610211 -0.016650 0.283392 0.044 Uiso 1 1 calc R U . . . H8B H 0.559400 -0.113329 0.187278 0.044 Uiso 1 1 calc R U . . . C9 C 0.4382(6) -0.0838(5) 0.2890(5) 0.0261(15) Uani 1 1 d . . . . . H9A H 0.400187 -0.158367 0.255996 0.031 Uiso 1 1 calc R U . . . H9B H 0.479830 -0.097191 0.370707 0.031 Uiso 1 1 calc R U . . . C10 C 0.2662(5) 0.0140(5) 0.1523(4) 0.0219(13) Uani 1 1 d . . . . . H10A H 0.209734 0.081956 0.140346 0.026 Uiso 1 1 calc R U . . . H10B H 0.215834 -0.057537 0.130366 0.026 Uiso 1 1 calc R U . . . C11 C 0.3588(6) 0.0268(6) 0.0759(4) 0.0267(15) Uani 1 1 d . . . . . H11A H 0.356179 -0.045986 0.031312 0.032 Uiso 1 1 calc R U . . . H11B H 0.329635 0.091183 0.020868 0.032 Uiso 1 1 calc R U . . . C12 C 0.2516(6) -0.0388(6) 0.3457(4) 0.0275(15) Uani 1 1 d . . . . . H12A H 0.297160 -0.048903 0.425958 0.041 Uiso 1 1 calc R U . . . H12B H 0.217167 -0.114061 0.313991 0.041 Uiso 1 1 calc R U . . . H12C H 0.184389 0.017322 0.340063 0.041 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 0.01552(14) 0.01222(15) 0.01429(12) -0.00090(8) 0.00289(8) -0.00108(10) Br1 0.0336(4) 0.0174(4) 0.0211(3) -0.0010(2) 0.0106(2) -0.0064(3) Cl1 0.0315(9) 0.0242(9) 0.0183(7) -0.0036(6) 0.0123(6) -0.0060(7) O1 0.021(2) 0.014(2) 0.0195(19) -0.0020(15) 0.0086(16) -0.0030(17) N1 0.014(3) 0.013(3) 0.026(2) -0.009(2) 0.006(2) -0.002(2) N2 0.031(3) 0.011(3) 0.046(3) -0.015(2) 0.023(2) -0.007(2) N3 0.018(3) 0.019(3) 0.016(2) 0.001(2) 0.0028(18) -0.001(2) C1 0.014(3) 0.009(3) 0.022(3) -0.001(2) 0.005(2) 0.001(2) C2 0.014(3) 0.019(4) 0.014(2) -0.006(2) 0.002(2) -0.003(3) C3 0.011(3) 0.020(4) 0.021(3) 0.006(2) 0.004(2) -0.004(3) C4 0.018(3) 0.012(3) 0.019(3) -0.005(2) 0.001(2) 0.000(3) C5 0.017(3) 0.013(3) 0.014(2) -0.002(2) 0.003(2) 0.003(3) C6 0.007(3) 0.017(3) 0.018(3) 0.000(2) 0.000(2) 0.004(2) C7 0.014(3) 0.016(4) 0.027(3) -0.005(3) 0.010(2) 0.001(3) C8 0.023(4) 0.014(4) 0.072(5) -0.008(3) 0.013(3) 0.009(3) C9 0.030(4) 0.011(4) 0.033(3) 0.003(3) 0.002(3) 0.001(3) C10 0.025(3) 0.021(4) 0.018(3) -0.004(2) 0.002(2) -0.005(3) C11 0.040(4) 0.022(4) 0.024(3) -0.010(3) 0.020(3) -0.014(3) C12 0.036(4) 0.025(4) 0.025(3) -0.002(3) 0.014(3) -0.013(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' Br Br -0.2901 2.4595 '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' 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' 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 _geom_angle_publ_flag O1 Pt1 Cl1 84.95(10) . . ? O1 Pt1 N3 178.47(16) . . ? N1 Pt1 Cl1 174.63(14) . . ? N1 Pt1 O1 92.77(16) . . ? N1 Pt1 N3 86.09(17) . . ? N3 Pt1 Cl1 96.26(12) . . ? C6 O1 Pt1 123.9(3) . . ? N2 N1 Pt1 119.7(3) . . ? C7 N1 Pt1 125.6(4) . . ? C7 N1 N2 114.6(4) . . ? N1 N2 C8 107.3(4) . . ? N1 N2 C11 108.8(4) . . ? C11 N2 C8 109.8(5) . . ? C9 N3 Pt1 111.8(3) . . ? C9 N3 C10 107.8(4) . . ? C9 N3 C12 106.8(4) . . ? C10 N3 Pt1 108.5(3) . . ? C12 N3 Pt1 113.9(3) . . ? C12 N3 C10 107.8(4) . . ? C2 C1 C6 119.3(5) . . ? C2 C1 C7 116.6(5) . . ? C6 C1 C7 124.2(5) . . ? C1 C2 H2 119.8 . . ? C3 C2 C1 120.3(5) . . ? C3 C2 H2 119.8 . . ? C2 C3 Br1 120.1(4) . . ? C2 C3 C4 121.4(5) . . ? C4 C3 Br1 118.4(4) . . ? C3 C4 H4 120.6 . . ? C5 C4 C3 118.8(5) . . ? C5 C4 H4 120.6 . . ? C4 C5 H5 119.0 . . ? C4 C5 C6 122.0(5) . . ? C6 C5 H5 119.0 . . ? O1 C6 C1 125.0(5) . . ? O1 C6 C5 117.1(4) . . ? C5 C6 C1 117.9(5) . . ? N1 C7 C1 126.0(5) . . ? N1 C7 H7 117.0 . . ? C1 C7 H7 117.0 . . ? N2 C8 H8A 108.9 . . ? N2 C8 H8B 108.9 . . ? N2 C8 C9 113.3(5) . . ? H8A C8 H8B 107.7 . . ? C9 C8 H8A 108.9 . . ? C9 C8 H8B 108.9 . . ? N3 C9 C8 111.3(5) . . ? N3 C9 H9A 109.4 . . ? N3 C9 H9B 109.4 . . ? C8 C9 H9A 109.4 . . ? C8 C9 H9B 109.4 . . ? H9A C9 H9B 108.0 . . ? N3 C10 H10A 109.8 . . ? N3 C10 H10B 109.8 . . ? N3 C10 C11 109.6(4) . . ? H10A C10 H10B 108.2 . . ? C11 C10 H10A 109.8 . . ? C11 C10 H10B 109.8 . . ? N2 C11 C10 115.2(4) . . ? N2 C11 H11A 108.5 . . ? N2 C11 H11B 108.5 . . ? C10 C11 H11A 108.5 . . ? C10 C11 H11B 108.5 . . ? H11A C11 H11B 107.5 . . ? N3 C12 H12A 109.5 . . ? N3 C12 H12B 109.5 . . ? N3 C12 H12C 109.5 . . ? H12A C12 H12B 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 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 2.3264(13) . ? Pt1 O1 1.996(4) . ? Pt1 N1 1.965(4) . ? Pt1 N3 2.070(5) . ? Br1 C3 1.905(5) . ? O1 C6 1.318(6) . ? N1 N2 1.461(6) . ? N1 C7 1.285(7) . ? N2 C8 1.478(8) . ? N2 C11 1.456(8) . ? N3 C9 1.471(7) . ? N3 C10 1.505(6) . ? N3 C12 1.496(6) . ? C1 C2 1.413(8) . ? C1 C6 1.427(7) . ? C1 C7 1.422(8) . ? C2 H2 0.9300 . ? C2 C3 1.355(8) . ? C3 C4 1.407(7) . ? C4 H4 0.9300 . ? C4 C5 1.371(7) . ? C5 H5 0.9300 . ? C5 C6 1.405(7) . ? C7 H7 0.9300 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 C9 1.524(8) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 C11 1.544(7) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? 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 O1 C6 C1 -11.2(7) . . . . ? Pt1 O1 C6 C5 168.2(3) . . . . ? Pt1 N1 N2 C8 -52.6(5) . . . . ? Pt1 N1 N2 C11 66.1(5) . . . . ? Pt1 N1 C7 C1 2.8(8) . . . . ? Pt1 N3 C9 C8 -53.2(5) . . . . ? Pt1 N3 C10 C11 71.6(5) . . . . ? Br1 C3 C4 C5 179.7(4) . . . . ? N1 N2 C8 C9 77.4(6) . . . . ? N1 N2 C11 C10 -60.4(6) . . . . ? N2 N1 C7 C1 179.6(5) . . . . ? N2 C8 C9 N3 -19.1(7) . . . . ? N3 C10 C11 N2 -10.4(7) . . . . ? C1 C2 C3 Br1 -178.9(4) . . . . ? C1 C2 C3 C4 3.2(8) . . . . ? C2 C1 C6 O1 175.9(5) . . . . ? C2 C1 C6 C5 -3.5(7) . . . . ? C2 C1 C7 N1 -171.0(5) . . . . ? C2 C3 C4 C5 -2.3(8) . . . . ? C3 C4 C5 C6 -1.6(8) . . . . ? C4 C5 C6 O1 -175.0(5) . . . . ? C4 C5 C6 C1 4.4(8) . . . . ? C6 C1 C2 C3 -0.2(8) . . . . ? C6 C1 C7 N1 9.2(9) . . . . ? C7 N1 N2 C8 130.4(5) . . . . ? C7 N1 N2 C11 -110.8(5) . . . . ? C7 C1 C2 C3 180.0(5) . . . . ? C7 C1 C6 O1 -4.3(8) . . . . ? C7 C1 C6 C5 176.3(5) . . . . ? C8 N2 C11 C10 56.8(6) . . . . ? C9 N3 C10 C11 -49.7(6) . . . . ? C10 N3 C9 C8 66.0(6) . . . . ? C11 N2 C8 C9 -40.7(7) . . . . ? C12 N3 C9 C8 -178.4(5) . . . . ? C12 N3 C10 C11 -164.6(5) . . . . ?