#------------------------------------------------------------------------------ #$Date: 2017-11-21 10:50:44 +0200 (Tue, 21 Nov 2017) $ #$Revision: 203412 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/79/7227974.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_7227974 loop_ _publ_author_name 'Novikov, Alexander S.' 'Ivanov, Daniil M.' 'Avdontceva, Margarita S.' 'Kukushkin, Vadim Yu.' _publ_section_title ; Diiodomethane as Halogen Bond Donor toward Metal-bound Halides ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/C7CE00346C _journal_year 2017 _chemical_formula_moiety 'C26 H30 Cl N5 Pt, 0.5(C H2 I2)' _chemical_formula_sum 'C26.5 H31 Cl I N5 Pt' _chemical_formula_weight 777.00 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2016-12-08 _audit_creation_method ; Olex2 1.2 (compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227) ; _audit_update_record ; 2017-02-10 deposited with the CCDC. 2017-04-03 downloaded from the CCDC. ; _cell_angle_alpha 99.4445(18) _cell_angle_beta 93.0501(15) _cell_angle_gamma 93.7936(17) _cell_formula_units_Z 4 _cell_length_a 10.8895(2) _cell_length_b 15.6795(4) _cell_length_c 16.3632(3) _cell_measurement_reflns_used 18199 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 34.8110 _cell_measurement_theta_min 3.1180 _cell_volume 2744.14(10) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.3829 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -20.00 72.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 -99.0000 -120.0000 92 #__ type_ start__ end____ width___ exp.time_ 2 omega -23.00 53.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 -38.0000 -90.0000 76 #__ type_ start__ end____ width___ exp.time_ 3 omega 1.00 27.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 77.0000 0.0000 26 #__ type_ start__ end____ width___ exp.time_ 4 omega 42.00 106.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 77.0000 0.0000 64 #__ type_ start__ end____ width___ exp.time_ 5 omega 7.00 91.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 -132.0000 84.0000 84 #__ type_ start__ end____ width___ exp.time_ 6 omega 9.00 92.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 57.0000 -180.0000 83 #__ type_ start__ end____ width___ exp.time_ 7 omega 35.00 65.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 178.0000 0.0000 30 #__ type_ start__ end____ width___ exp.time_ 8 omega -44.00 4.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 -57.0000 90.0000 48 #__ type_ start__ end____ width___ exp.time_ 9 omega 9.00 36.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 -57.0000 90.0000 27 #__ type_ start__ end____ width___ exp.time_ 10 omega -2.00 37.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 77.0000 150.0000 39 #__ type_ start__ end____ width___ exp.time_ 11 omega -117.00 -73.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - -28.1623 -178.0000 30.0000 44 #__ type_ start__ end____ width___ exp.time_ 12 omega 4.00 80.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 38.0000 -90.0000 76 #__ type_ start__ end____ width___ exp.time_ 13 omega -4.00 107.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 77.0000 60.0000 111 #__ type_ start__ end____ width___ exp.time_ 14 omega 0.00 42.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 57.0000 -30.0000 42 #__ type_ start__ end____ width___ exp.time_ 15 omega 52.00 81.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 57.0000 -30.0000 29 #__ type_ start__ end____ width___ exp.time_ 16 omega 4.00 51.00 1.0000 35.0000 omega____ theta____ kappa____ phi______ frames - 29.8811 -19.0000 90.0000 47 ; _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0336812000 _diffrn_orient_matrix_UB_12 0.0281583000 _diffrn_orient_matrix_UB_13 -0.0219511000 _diffrn_orient_matrix_UB_21 0.0255699000 _diffrn_orient_matrix_UB_22 0.0244317000 _diffrn_orient_matrix_UB_23 0.0381626000 _diffrn_orient_matrix_UB_31 0.0499121000 _diffrn_orient_matrix_UB_32 -0.0269347000 _diffrn_orient_matrix_UB_33 -0.0009811000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0602 _diffrn_reflns_av_unetI/netI 0.0479 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 50780 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.499 _diffrn_reflns_theta_min 3.044 _diffrn_source 'SuperNova (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 6.360 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.70491 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.881 _exptl_crystal_description prism _exptl_crystal_F_000 1492 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.176 _refine_diff_density_min -1.038 _refine_diff_density_rms 0.150 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 634 _refine_ls_number_reflns 11374 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.039 _refine_ls_R_factor_all 0.0398 _refine_ls_R_factor_gt 0.0289 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0625 _refine_ls_wR_factor_ref 0.0673 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9492 _reflns_number_total 11374 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7ce00346c2.cif _cod_data_source_block dan43ch2i2 _cod_depositor_comments ; 2017-11-07 Z value and formula fixed to values more according to usual chemical conventions. miguel ; _cod_original_formula_sum 'C53 H62 Cl2 I2 N10 Pt2' _cod_original_formula_weight 1554.00 _cod_original_formula_moiety '2(C26 H30 Cl N5 Pt), C H2 I2' _cod_original_formula_units_Z 2 _cod_original_cell_volume 2744.15(10) _cod_database_code 7227974 _shelxl_version_number 2014/6 _chemical_oxdiff_formula 'C24 H32 N5 Pt1 Cl1I2' _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 99.93 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 35.02 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1S(H1SA,H1SB) 2.b Aromatic/amide H refined with riding coordinates: N5(H5), N1(H1), N5A(H5A), N1A(H1A), C18(H18), C11A(H11A), C22A(H22A), C22(H22), C15A(H15A), C19A(H19A), C14A(H14A), C13(H13), C14(H14), C18A(H18A), C19(H19), C13A(H13A), C15(H15), C11(H11), C12A(H12A), C21A(H21A), C21(H21), C12(H12), C20(H20), C20A(H20A) 2.c Idealised Me refined as rotating group: C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C), C6A(H6AA,H6AB,H6AC), C24(H24A,H24B,H24C), C7A(H7AA,H7AB,H7AC), C25A(H25D,H25E, H25F), C25(H25A,H25B,H25C), C8A(H8AA,H8AB,H8AC), C24A(H24D,H24E,H24F), C26A(H26D,H26E,H26F) ; _shelx_res_file ; TITL dan43ch2i2_a.res in P-1 REM Old TITL dan43ch2i2 in P-1 #2 REM SHELXT solution in P-1 REM R1 0.074, Rweak 0.003, Alpha 0.033, Orientation as input REM Formula found by SHELXT: C55 N10 Cl2 I2 Pt2 CELL 0.71073 10.889548 15.679501 16.363196 99.4445 93.0501 93.7936 ZERR 2 0.000201 0.00036 0.000318 0.0018 0.0015 0.0017 LATT 1 SFAC C H N Cl I Pt UNIT 106 124 20 4 4 4 L.S. 15 PLAN 25 BOND $H MORE -1 CONF fmap 2 acta OMIT -4 53 OMIT -4 -6 8 OMIT -9 -4 1 OMIT 4 11 0 OMIT -5 0 18 OMIT -4 14 6 REM REM REM WGHT 0.025900 FVAR 0.18769 PT1 6 0.491736 0.022285 0.350258 11.00000 0.01066 0.01394 = 0.01080 0.00190 -0.00249 -0.00044 PT1A 6 1.021914 0.460918 0.262426 11.00000 0.01216 0.01275 = 0.01505 0.00102 -0.00291 -0.00098 I1S 5 0.848833 0.727004 0.252584 11.00000 0.01872 0.02440 = 0.02315 0.00443 -0.00072 0.00089 I2S 5 0.540140 0.747032 0.175609 11.00000 0.02240 0.03482 = 0.03493 -0.00125 -0.00422 0.01095 CL1A 4 1.094311 0.606029 0.271094 11.00000 0.01552 0.00845 = 0.02170 0.00152 -0.00861 -0.00193 N5 3 0.602641 0.105498 0.428435 11.00000 0.01259 0.01655 = 0.01482 0.00568 -0.00444 0.00139 AFIX 43 H5 2 0.645505 0.082925 0.463863 11.00000 -1.20000 AFIX 0 N3 3 0.438264 0.119340 0.300440 11.00000 0.01081 0.01402 = 0.00919 0.00000 -0.00225 -0.00049 N1 3 0.373637 -0.056123 0.273037 11.00000 0.01273 0.01120 = 0.01536 0.00050 -0.00184 0.00046 AFIX 43 H1 2 0.372370 -0.110054 0.277526 11.00000 -1.20000 AFIX 0 N5A 3 1.130632 0.450060 0.359565 11.00000 0.01627 0.01527 = 0.01760 0.00227 -0.00395 -0.00445 AFIX 43 H5A 2 1.176022 0.496047 0.381142 11.00000 -1.20000 AFIX 0 N3A 3 0.964525 0.339221 0.253514 11.00000 0.01144 0.01476 = 0.01141 -0.00102 -0.00098 -0.00145 N1A 3 0.909579 0.467069 0.165779 11.00000 0.01744 0.01600 = 0.01798 0.00572 -0.00677 -0.00329 AFIX 43 H1A 2 0.909119 0.517122 0.150795 11.00000 -1.20000 AFIX 0 C1 1 0.297084 -0.037056 0.215980 11.00000 0.01098 0.01544 = 0.01160 0.00122 0.00304 0.00195 N2 3 0.290395 0.043429 0.194355 11.00000 0.00809 0.01388 = 0.01464 0.00134 -0.00116 -0.00175 N2A 3 0.820384 0.322887 0.134118 11.00000 0.01432 0.01167 = 0.01529 -0.00063 -0.00352 0.00070 N4A 3 1.084437 0.302483 0.368203 11.00000 0.01126 0.01401 = 0.01737 0.00135 0.00071 -0.00072 N4 3 0.570534 0.236542 0.379954 11.00000 0.01507 0.01666 = 0.01371 0.00177 -0.00211 0.00161 C3 1 0.489491 0.202324 0.319301 11.00000 0.01101 0.01648 = 0.01326 0.00167 -0.00002 0.00108 C1A 1 0.835670 0.406128 0.121141 11.00000 0.01382 0.01597 = 0.01602 0.00028 0.00117 0.00269 C4 1 0.621084 0.188065 0.434890 11.00000 0.01038 0.01562 = 0.00995 0.00108 0.00035 0.00118 C2 1 0.355629 0.111685 0.233854 11.00000 0.00821 0.01359 = 0.01334 0.00024 0.00073 -0.00092 C4A 1 1.143284 0.382557 0.395754 11.00000 0.01253 0.01746 = 0.01267 -0.00045 0.00409 0.00194 C2A 1 0.879333 0.294656 0.194974 11.00000 0.01312 0.01268 = 0.01689 0.00064 0.00243 0.00033 C10 1 0.274889 0.212832 0.135122 11.00000 0.01560 0.01335 = 0.01143 -0.00145 -0.00196 0.00133 C17 1 0.467999 0.346224 0.261114 11.00000 0.01816 0.02016 = 0.00621 0.00237 0.00407 0.00051 C3A 1 1.006206 0.284351 0.303624 11.00000 0.00844 0.01340 = 0.01727 -0.00005 0.00347 0.00308 C5 1 0.207350 -0.106385 0.163391 11.00000 0.01405 0.01418 = 0.01047 0.00093 -0.00491 -0.00109 C9A 1 0.863879 0.204027 0.210389 11.00000 0.01172 0.01381 = 0.01374 0.00399 0.00202 0.00495 C18 1 0.377410 0.402558 0.246447 11.00000 0.02689 0.01529 = 0.01671 0.00003 0.00019 0.00232 AFIX 43 H18 2 0.295624 0.381026 0.234674 11.00000 -1.20000 AFIX 0 C11A 1 0.656574 0.147795 0.142956 11.00000 0.01430 0.01902 = 0.01174 0.00032 -0.00088 0.00197 AFIX 43 H11A 2 0.628281 0.202513 0.157887 11.00000 -1.20000 AFIX 0 C22A 1 1.083372 0.107981 0.346537 11.00000 0.01332 0.02182 = 0.01501 -0.00259 -0.00371 0.00088 AFIX 43 H22A 2 1.149713 0.146299 0.340162 11.00000 -1.20000 AFIX 0 C22 1 0.590827 0.379817 0.277744 11.00000 0.02364 0.02017 = 0.01171 -0.00054 -0.00071 -0.00234 AFIX 43 H22 2 0.651561 0.343225 0.288017 11.00000 -1.20000 AFIX 0 C16 1 0.433791 0.253160 0.259588 11.00000 0.01112 0.01719 = 0.01443 0.00105 0.00296 0.00177 C9 1 0.352015 0.198651 0.208276 11.00000 0.01178 0.01527 = 0.01281 0.00498 0.00135 0.00226 C15A 1 0.821414 0.053348 0.133637 11.00000 0.01996 0.01823 = 0.01382 0.00583 -0.00663 0.00473 AFIX 43 H15A 2 0.904026 0.044147 0.143365 11.00000 -1.20000 AFIX 0 C10A 1 0.780378 0.134800 0.160040 11.00000 0.01520 0.01331 = 0.00803 0.00381 -0.00096 -0.00266 C19A 1 0.885925 -0.004403 0.369134 11.00000 0.02331 0.01632 = 0.01824 0.00004 0.00035 -0.00099 AFIX 43 H19A 2 0.819713 -0.041569 0.378121 11.00000 -1.20000 AFIX 0 C17A 1 0.963815 0.122567 0.317684 11.00000 0.01634 0.01609 = 0.01232 -0.00239 -0.00064 0.00168 C14A 1 0.741305 -0.013955 0.093234 11.00000 0.02957 0.01285 = 0.01591 0.00098 -0.00445 0.00258 AFIX 43 H14A 2 0.770603 -0.067599 0.074437 11.00000 -1.20000 AFIX 0 C1S 1 0.708250 0.811694 0.232404 11.00000 0.02506 0.02107 = 0.03665 0.00161 0.00132 0.00155 AFIX 23 H1SA 2 0.691795 0.845360 0.285374 11.00000 -1.20000 H1SB 2 0.738897 0.851885 0.197694 11.00000 -1.20000 AFIX 0 C13 1 0.126863 0.243799 0.000487 11.00000 0.02098 0.02132 = 0.01269 -0.00046 -0.00462 0.00841 AFIX 43 H13 2 0.077056 0.255329 -0.043747 11.00000 -1.20000 AFIX 0 C16A 1 0.942298 0.196807 0.276602 11.00000 0.00942 0.01592 = 0.01284 -0.00107 0.00202 0.00078 C14 1 0.250897 0.272825 0.009483 11.00000 0.02945 0.01380 = 0.01433 0.00513 -0.00266 0.00343 AFIX 43 H14 2 0.284771 0.302339 -0.029851 11.00000 -1.20000 AFIX 0 C8 1 0.081055 -0.069104 0.153570 11.00000 0.01160 0.01968 = 0.02353 -0.00152 -0.00313 0.00130 AFIX 137 H8A 2 0.052702 -0.049057 0.207425 11.00000 -1.50000 H8B 2 0.022825 -0.113443 0.123688 11.00000 -1.50000 H8C 2 0.088928 -0.021578 0.123477 11.00000 -1.50000 AFIX 0 C5A 1 0.759992 0.424053 0.044389 11.00000 0.02505 0.01350 = 0.01553 0.00458 -0.00799 -0.00053 C18A 1 0.865212 0.065271 0.329724 11.00000 0.01506 0.02124 = 0.01217 0.00201 -0.00324 0.00164 AFIX 43 H18A 2 0.785550 0.074042 0.311191 11.00000 -1.20000 AFIX 0 C19 1 0.409209 0.489878 0.249422 11.00000 0.04121 0.01716 = 0.02324 -0.00090 0.00410 0.00934 AFIX 43 H19 2 0.348915 0.527332 0.240698 11.00000 -1.20000 AFIX 0 C6 1 0.189868 -0.188343 0.202534 11.00000 0.01391 0.01516 = 0.01409 0.00108 -0.00181 -0.00328 AFIX 137 H6A 2 0.267800 -0.212711 0.208380 11.00000 -1.50000 H6B 2 0.133003 -0.229874 0.167563 11.00000 -1.50000 H6C 2 0.157849 -0.173784 0.256181 11.00000 -1.50000 AFIX 0 C13A 1 0.616757 -0.001906 0.080476 11.00000 0.02423 0.02719 = 0.01077 0.00586 -0.00601 -0.01178 AFIX 43 H13A 2 0.561518 -0.048107 0.056447 11.00000 -1.20000 AFIX 0 C23A 1 1.223738 0.389776 0.476378 11.00000 0.01378 0.01935 = 0.01342 -0.00085 -0.00361 -0.00505 C15 1 0.324338 0.258104 0.076575 11.00000 0.01498 0.01842 = 0.01677 0.00211 -0.00095 0.00035 AFIX 43 H15 2 0.407025 0.278507 0.082615 11.00000 -1.20000 AFIX 0 C26 1 0.771344 0.185350 0.557837 11.00000 0.02458 0.02690 = 0.01909 0.00088 -0.01165 0.00141 AFIX 137 H26A 2 0.712625 0.152003 0.583873 11.00000 -1.50000 H26B 2 0.825329 0.221509 0.599686 11.00000 -1.50000 H26C 2 0.818870 0.146911 0.522658 11.00000 -1.50000 AFIX 0 C11 1 0.151717 0.181890 0.124275 11.00000 0.01397 0.02145 = 0.01404 0.00313 0.00162 0.00231 AFIX 43 H11 2 0.118634 0.150204 0.162280 11.00000 -1.20000 AFIX 0 C23 1 0.702635 0.242554 0.505326 11.00000 0.01681 0.01362 = 0.01518 -0.00125 -0.00340 -0.00257 C7 1 0.258687 -0.128028 0.077478 11.00000 0.01981 0.01707 = 0.01119 0.00069 -0.00282 0.00018 AFIX 137 H7A 2 0.272992 -0.075701 0.054959 11.00000 -1.50000 H7B 2 0.200290 -0.167133 0.041195 11.00000 -1.50000 H7C 2 0.334888 -0.154784 0.082548 11.00000 -1.50000 AFIX 0 C12A 1 0.576162 0.079875 0.104066 11.00000 0.01182 0.03054 = 0.01110 0.00089 0.00105 -0.00481 AFIX 43 H12A 2 0.493732 0.089061 0.093547 11.00000 -1.20000 AFIX 0 C6A 1 0.752353 0.521829 0.044418 11.00000 0.03687 0.01729 = 0.02918 0.00533 -0.01820 0.00158 AFIX 137 H6AA 2 0.715868 0.547490 0.093812 11.00000 -1.50000 H6AB 2 0.702659 0.530110 -0.003482 11.00000 -1.50000 H6AC 2 0.833772 0.548807 0.042943 11.00000 -1.50000 AFIX 0 C21A 1 1.102577 0.037061 0.384248 11.00000 0.01902 0.02701 = 0.01723 0.00410 -0.00275 0.00880 AFIX 43 H21A 2 1.182073 0.027280 0.402246 11.00000 -1.20000 AFIX 0 C24 1 0.798051 0.300207 0.468699 11.00000 0.01718 0.03217 = 0.01840 -0.00264 -0.00484 -0.00832 AFIX 137 H24A 2 0.855382 0.264536 0.439464 11.00000 -1.50000 H24B 2 0.841711 0.340627 0.512780 11.00000 -1.50000 H24C 2 0.756489 0.331364 0.431041 11.00000 -1.50000 AFIX 0 C21 1 0.622562 0.466796 0.279023 11.00000 0.03128 0.03028 = 0.01293 -0.00122 -0.00019 -0.01083 AFIX 43 H21 2 0.704561 0.488404 0.288916 11.00000 -1.20000 AFIX 0 C7A 1 0.823620 0.384304 -0.031743 11.00000 0.05113 0.02911 = 0.02046 0.00344 0.00007 0.00804 AFIX 137 H7AA 2 0.906848 0.409487 -0.028891 11.00000 -1.50000 H7AB 2 0.779883 0.395501 -0.080911 11.00000 -1.50000 H7AC 2 0.824279 0.322841 -0.033467 11.00000 -1.50000 AFIX 0 C12 1 0.077641 0.197298 0.058205 11.00000 0.01274 0.01908 = 0.02604 -0.00622 -0.00519 0.00143 AFIX 43 H12 2 -0.004973 0.176717 0.052156 11.00000 -1.20000 AFIX 0 C25A 1 1.138354 0.412140 0.546868 11.00000 0.01874 0.06307 = 0.01546 -0.00344 -0.00407 -0.00001 AFIX 137 H25D 2 1.109396 0.468423 0.545437 11.00000 -1.50000 H25E 2 1.182812 0.412332 0.599166 11.00000 -1.50000 H25F 2 1.069298 0.369692 0.540215 11.00000 -1.50000 AFIX 0 C20 1 0.532403 0.521410 0.265605 11.00000 0.05110 0.01490 = 0.02596 0.00336 0.00398 -0.00539 AFIX 43 H20 2 0.553923 0.580109 0.267355 11.00000 -1.20000 AFIX 0 C25 1 0.620001 0.299775 0.560503 11.00000 0.02071 0.01947 = 0.01587 -0.00398 -0.00247 -0.00261 AFIX 137 H25A 2 0.578052 0.335970 0.527975 11.00000 -1.50000 H25B 2 0.669802 0.335456 0.605010 11.00000 -1.50000 H25C 2 0.560479 0.263676 0.583023 11.00000 -1.50000 AFIX 0 C20A 1 1.004735 -0.019464 0.395464 11.00000 0.03118 0.01930 = 0.01354 0.00506 -0.00391 0.00684 AFIX 43 H20A 2 1.018260 -0.067423 0.420533 11.00000 -1.20000 AFIX 0 C8A 1 0.628476 0.382283 0.043467 11.00000 0.01903 0.03396 = 0.02687 0.00878 -0.01381 -0.00161 AFIX 137 H8AA 2 0.631028 0.320740 0.040210 11.00000 -1.50000 H8AB 2 0.580546 0.394120 -0.003783 11.00000 -1.50000 H8AC 2 0.591505 0.405835 0.093396 11.00000 -1.50000 AFIX 0 C24A 1 1.330031 0.460017 0.483404 11.00000 0.02710 0.04055 = 0.02497 0.01450 -0.01185 -0.01742 AFIX 137 H24D 2 1.381422 0.446774 0.437821 11.00000 -1.50000 H24E 2 1.377974 0.462150 0.534758 11.00000 -1.50000 H24F 2 1.297382 0.515195 0.482040 11.00000 -1.50000 AFIX 0 C26A 1 1.277575 0.303719 0.483064 11.00000 0.03632 0.02595 = 0.03488 -0.00446 -0.02176 0.00575 AFIX 137 H26D 2 1.211803 0.259267 0.480480 11.00000 -1.50000 H26E 2 1.325419 0.308948 0.534880 11.00000 -1.50000 H26F 2 1.329413 0.288734 0.438042 11.00000 -1.50000 AFIX 0 CL1 4 0.561471 -0.092509 0.408652 11.00000 0.01828 0.01548 = 0.01538 0.00488 -0.00252 -0.00128 HKLF 4 REM dan43ch2i2_a.res in P-1 REM R1 = 0.0289 for 9492 Fo > 4sig(Fo) and 0.0398 for all 11374 data REM 634 parameters refined using 0 restraints END WGHT 0.0259 0.0000 REM Highest difference peak 1.176, deepest hole -1.038, 1-sigma level 0.150 Q1 1 0.6629 0.7582 0.3582 11.00000 0.05 1.18 Q2 1 0.5136 0.0387 0.2948 11.00000 0.05 1.15 Q3 1 0.5505 -0.0976 0.1762 11.00000 0.05 1.13 Q4 1 1.0517 0.6220 0.2820 11.00000 0.05 1.11 Q5 1 0.4643 0.0590 0.1272 11.00000 0.05 1.07 Q6 1 1.3175 0.2917 0.3416 11.00000 0.05 1.01 Q7 1 0.9969 0.4945 0.0389 11.00000 0.05 0.99 Q8 1 1.0375 0.4146 0.5608 11.00000 0.05 0.96 Q9 1 1.1116 0.6356 0.2620 11.00000 0.05 0.90 Q10 1 0.7983 0.7618 0.2835 11.00000 0.05 0.88 Q11 1 0.3891 0.0214 0.3517 11.00000 0.05 0.88 Q12 1 1.0417 0.4630 0.2065 11.00000 0.05 0.88 Q13 1 1.0801 0.4195 0.2303 11.00000 0.05 0.87 Q14 1 0.3798 0.1643 0.1591 11.00000 0.05 0.87 Q15 1 0.6353 0.7896 0.1322 11.00000 0.05 0.87 Q16 1 1.0076 0.4398 0.3107 11.00000 0.05 0.83 Q17 1 0.9390 0.7649 0.2072 11.00000 0.05 0.81 Q18 1 0.4783 0.0057 0.3956 11.00000 0.05 0.81 Q19 1 1.1146 0.4635 0.2641 11.00000 0.05 0.78 Q20 1 0.5801 0.0226 0.3482 11.00000 0.05 0.76 Q21 1 0.4575 0.0199 0.2821 11.00000 0.05 0.76 Q22 1 0.9634 0.4565 0.1893 11.00000 0.05 0.76 Q23 1 1.0056 0.3080 0.2603 11.00000 0.05 0.74 Q24 1 0.4413 0.0639 0.3859 11.00000 0.05 0.74 Q25 1 0.9786 0.4764 0.3174 11.00000 0.05 0.73 ; _shelx_res_checksum 57980 _olex2_submission_special_instructions 'No special instructions were received' 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 Pt1 Pt 0.49174(2) 0.02228(2) 0.35026(2) 0.01200(5) Uani 1 1 d . Pt1A Pt 1.02191(2) 0.46092(2) 0.26243(2) 0.01369(5) Uani 1 1 d . I1S I 0.84883(3) 0.72700(2) 0.25258(2) 0.02215(8) Uani 1 1 d . I2S I 0.54014(3) 0.74703(3) 0.17561(2) 0.03135(9) Uani 1 1 d . Cl1A Cl 1.09431(10) 0.60603(7) 0.27109(7) 0.0158(2) Uani 1 1 d . N5 N 0.6026(3) 0.1055(2) 0.4284(2) 0.0145(8) Uani 1 1 d . H5 H 0.6455 0.0829 0.4639 0.017 Uiso 1 1 calc R N3 N 0.4383(3) 0.1193(2) 0.3004(2) 0.0117(8) Uani 1 1 d . N1 N 0.3736(3) -0.0561(2) 0.2730(2) 0.0134(8) Uani 1 1 d . H1 H 0.3724 -0.1101 0.2775 0.016 Uiso 1 1 calc R N5A N 1.1306(3) 0.4501(3) 0.3596(2) 0.0169(8) Uani 1 1 d . H5A H 1.1760 0.4960 0.3811 0.020 Uiso 1 1 calc R N3A N 0.9645(3) 0.3392(2) 0.2535(2) 0.0131(8) Uani 1 1 d . N1A N 0.9096(3) 0.4671(3) 0.1658(2) 0.0173(9) Uani 1 1 d . H1A H 0.9091 0.5171 0.1508 0.021 Uiso 1 1 calc R C1 C 0.2971(4) -0.0371(3) 0.2160(3) 0.0127(9) Uani 1 1 d . N2 N 0.2904(3) 0.0434(2) 0.1944(2) 0.0125(8) Uani 1 1 d . N2A N 0.8204(3) 0.3229(2) 0.1341(2) 0.0143(8) Uani 1 1 d . N4A N 1.0844(3) 0.3025(2) 0.3682(2) 0.0144(8) Uani 1 1 d . N4 N 0.5705(3) 0.2365(3) 0.3800(2) 0.0153(8) Uani 1 1 d . C3 C 0.4895(4) 0.2023(3) 0.3193(3) 0.0137(9) Uani 1 1 d . C1A C 0.8357(4) 0.4061(3) 0.1211(3) 0.0155(10) Uani 1 1 d . C4 C 0.6211(4) 0.1881(3) 0.4349(3) 0.0121(9) Uani 1 1 d . C2 C 0.3556(4) 0.1117(3) 0.2339(3) 0.0120(9) Uani 1 1 d . C4A C 1.1433(4) 0.3826(3) 0.3958(3) 0.0144(10) Uani 1 1 d . C2A C 0.8793(4) 0.2947(3) 0.1950(3) 0.0144(10) Uani 1 1 d . C10 C 0.2749(4) 0.2128(3) 0.1351(3) 0.0139(9) Uani 1 1 d . C17 C 0.4680(4) 0.3462(3) 0.2611(3) 0.0148(10) Uani 1 1 d . C3A C 1.0062(4) 0.2844(3) 0.3036(3) 0.0131(9) Uani 1 1 d . C5 C 0.2074(4) -0.1064(3) 0.1634(3) 0.0133(9) Uani 1 1 d . C9A C 0.8639(4) 0.2040(3) 0.2104(3) 0.0127(9) Uani 1 1 d . C18 C 0.3774(5) 0.4026(3) 0.2464(3) 0.0199(11) Uani 1 1 d . H18 H 0.2956 0.3810 0.2347 0.024 Uiso 1 1 calc R C11A C 0.6566(4) 0.1478(3) 0.1430(3) 0.0153(10) Uani 1 1 d . H11A H 0.6283 0.2025 0.1579 0.018 Uiso 1 1 calc R C22A C 1.0834(4) 0.1080(3) 0.3465(3) 0.0176(10) Uani 1 1 d . H22A H 1.1497 0.1463 0.3402 0.021 Uiso 1 1 calc R C22 C 0.5908(4) 0.3798(3) 0.2777(3) 0.0191(10) Uani 1 1 d . H22 H 0.6516 0.3432 0.2880 0.023 Uiso 1 1 calc R C16 C 0.4338(4) 0.2532(3) 0.2596(3) 0.0143(10) Uani 1 1 d . C9 C 0.3520(4) 0.1987(3) 0.2083(3) 0.0129(9) Uani 1 1 d . C15A C 0.8214(4) 0.0533(3) 0.1336(3) 0.0171(10) Uani 1 1 d . H15A H 0.9040 0.0441 0.1434 0.021 Uiso 1 1 calc R C10A C 0.7804(4) 0.1348(3) 0.1600(3) 0.0122(9) Uani 1 1 d . C19A C 0.8859(4) -0.0044(3) 0.3691(3) 0.0198(10) Uani 1 1 d . H19A H 0.8197 -0.0416 0.3781 0.024 Uiso 1 1 calc R C17A C 0.9638(4) 0.1226(3) 0.3177(3) 0.0155(10) Uani 1 1 d . C14A C 0.7413(4) -0.0140(3) 0.0932(3) 0.0198(11) Uani 1 1 d . H14A H 0.7706 -0.0676 0.0744 0.024 Uiso 1 1 calc R C1S C 0.7083(4) 0.8117(3) 0.2324(3) 0.0280(12) Uani 1 1 d . H1SA H 0.6918 0.8454 0.2854 0.034 Uiso 1 1 calc R H1SB H 0.7389 0.8519 0.1977 0.034 Uiso 1 1 calc R C13 C 0.1269(4) 0.2438(3) 0.0005(3) 0.0186(10) Uani 1 1 d . H13 H 0.0771 0.2553 -0.0437 0.022 Uiso 1 1 calc R C16A C 0.9423(4) 0.1968(3) 0.2766(3) 0.0131(9) Uani 1 1 d . C14 C 0.2509(4) 0.2728(3) 0.0095(3) 0.0189(10) Uani 1 1 d . H14 H 0.2848 0.3023 -0.0299 0.023 Uiso 1 1 calc R C8 C 0.0811(4) -0.0691(3) 0.1536(3) 0.0190(11) Uani 1 1 d . H8A H 0.0527 -0.0491 0.2074 0.029 Uiso 1 1 calc GR H8B H 0.0228 -0.1134 0.1237 0.029 Uiso 1 1 calc GR H8C H 0.0889 -0.0216 0.1235 0.029 Uiso 1 1 calc GR C5A C 0.7600(4) 0.4241(3) 0.0444(3) 0.0182(10) Uani 1 1 d . C18A C 0.8652(4) 0.0653(3) 0.3297(3) 0.0164(10) Uani 1 1 d . H18A H 0.7855 0.0740 0.3112 0.020 Uiso 1 1 calc R C19 C 0.4092(5) 0.4899(3) 0.2494(3) 0.0273(12) Uani 1 1 d . H19 H 0.3489 0.5273 0.2407 0.033 Uiso 1 1 calc R C6 C 0.1899(4) -0.1883(3) 0.2025(3) 0.0148(10) Uani 1 1 d . H6A H 0.2678 -0.2127 0.2084 0.022 Uiso 1 1 calc GR H6B H 0.1330 -0.2299 0.1676 0.022 Uiso 1 1 calc GR H6C H 0.1578 -0.1738 0.2562 0.022 Uiso 1 1 calc GR C13A C 0.6168(4) -0.0019(3) 0.0805(3) 0.0213(11) Uani 1 1 d . H13A H 0.5615 -0.0481 0.0564 0.026 Uiso 1 1 calc R C23A C 1.2237(4) 0.3898(3) 0.4764(3) 0.0164(10) Uani 1 1 d . C15 C 0.3243(4) 0.2581(3) 0.0766(3) 0.0169(10) Uani 1 1 d . H15 H 0.4070 0.2785 0.0826 0.020 Uiso 1 1 calc R C26 C 0.7713(4) 0.1854(3) 0.5578(3) 0.0244(12) Uani 1 1 d . H26A H 0.7126 0.1520 0.5839 0.037 Uiso 1 1 calc GR H26B H 0.8253 0.2215 0.5997 0.037 Uiso 1 1 calc GR H26C H 0.8189 0.1469 0.5227 0.037 Uiso 1 1 calc GR C11 C 0.1517(4) 0.1819(3) 0.1243(3) 0.0164(10) Uani 1 1 d . H11 H 0.1186 0.1502 0.1623 0.020 Uiso 1 1 calc R C23 C 0.7026(4) 0.2426(3) 0.5053(3) 0.0159(10) Uani 1 1 d . C7 C 0.2587(4) -0.1280(3) 0.0775(3) 0.0164(10) Uani 1 1 d . H7A H 0.2730 -0.0757 0.0550 0.025 Uiso 1 1 calc GR H7B H 0.2003 -0.1671 0.0412 0.025 Uiso 1 1 calc GR H7C H 0.3349 -0.1548 0.0825 0.025 Uiso 1 1 calc GR C12A C 0.5762(4) 0.0799(3) 0.1041(3) 0.0184(10) Uani 1 1 d . H12A H 0.4937 0.0891 0.0935 0.022 Uiso 1 1 calc R C6A C 0.7524(5) 0.5218(3) 0.0444(3) 0.0284(13) Uani 1 1 d . H6AA H 0.7159 0.5475 0.0938 0.043 Uiso 1 1 calc GR H6AB H 0.7027 0.5301 -0.0035 0.043 Uiso 1 1 calc GR H6AC H 0.8338 0.5488 0.0429 0.043 Uiso 1 1 calc GR C21A C 1.1026(4) 0.0371(3) 0.3842(3) 0.0209(11) Uani 1 1 d . H21A H 1.1821 0.0273 0.4022 0.025 Uiso 1 1 calc R C24 C 0.7981(4) 0.3002(3) 0.4687(3) 0.0240(12) Uani 1 1 d . H24A H 0.8554 0.2645 0.4395 0.036 Uiso 1 1 calc GR H24B H 0.8417 0.3406 0.5128 0.036 Uiso 1 1 calc GR H24C H 0.7565 0.3314 0.4310 0.036 Uiso 1 1 calc GR C21 C 0.6226(5) 0.4668(4) 0.2790(3) 0.0260(12) Uani 1 1 d . H21 H 0.7046 0.4884 0.2889 0.031 Uiso 1 1 calc R C7A C 0.8236(5) 0.3843(4) -0.0317(3) 0.0335(14) Uani 1 1 d . H7AA H 0.9068 0.4095 -0.0289 0.050 Uiso 1 1 calc GR H7AB H 0.7799 0.3955 -0.0809 0.050 Uiso 1 1 calc GR H7AC H 0.8243 0.3228 -0.0335 0.050 Uiso 1 1 calc GR C12 C 0.0776(4) 0.1973(3) 0.0582(3) 0.0206(11) Uani 1 1 d . H12 H -0.0050 0.1767 0.0522 0.025 Uiso 1 1 calc R C25A C 1.1384(5) 0.4121(4) 0.5469(3) 0.0339(14) Uani 1 1 d . H25D H 1.1094 0.4684 0.5454 0.051 Uiso 1 1 calc GR H25E H 1.1828 0.4123 0.5992 0.051 Uiso 1 1 calc GR H25F H 1.0693 0.3697 0.5402 0.051 Uiso 1 1 calc GR C20 C 0.5324(5) 0.5214(4) 0.2656(3) 0.0310(13) Uani 1 1 d . H20 H 0.5539 0.5801 0.2674 0.037 Uiso 1 1 calc R C25 C 0.6200(4) 0.2998(3) 0.5605(3) 0.0198(11) Uani 1 1 d . H25A H 0.5781 0.3360 0.5280 0.030 Uiso 1 1 calc GR H25B H 0.6698 0.3355 0.6050 0.030 Uiso 1 1 calc GR H25C H 0.5605 0.2637 0.5830 0.030 Uiso 1 1 calc GR C20A C 1.0047(4) -0.0195(3) 0.3955(3) 0.0211(11) Uani 1 1 d . H20A H 1.0183 -0.0674 0.4205 0.025 Uiso 1 1 calc R C8A C 0.6285(4) 0.3823(4) 0.0435(3) 0.0269(12) Uani 1 1 d . H8AA H 0.6310 0.3207 0.0402 0.040 Uiso 1 1 calc GR H8AB H 0.5805 0.3941 -0.0038 0.040 Uiso 1 1 calc GR H8AC H 0.5915 0.4058 0.0934 0.040 Uiso 1 1 calc GR C24A C 1.3300(5) 0.4600(4) 0.4834(3) 0.0312(13) Uani 1 1 d . H24D H 1.3814 0.4468 0.4378 0.047 Uiso 1 1 calc GR H24E H 1.3780 0.4621 0.5348 0.047 Uiso 1 1 calc GR H24F H 1.2974 0.5152 0.4820 0.047 Uiso 1 1 calc GR C26A C 1.2776(5) 0.3037(4) 0.4831(3) 0.0342(14) Uani 1 1 d . H26D H 1.2118 0.2593 0.4805 0.051 Uiso 1 1 calc GR H26E H 1.3254 0.3089 0.5349 0.051 Uiso 1 1 calc GR H26F H 1.3294 0.2887 0.4380 0.051 Uiso 1 1 calc GR Cl1 Cl 0.56147(10) -0.09251(7) 0.40865(7) 0.0164(2) 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 0.01066(9) 0.01394(10) 0.01080(9) 0.00190(7) -0.00249(6) -0.00044(7) Pt1A 0.01216(9) 0.01275(10) 0.01505(9) 0.00102(7) -0.00291(7) -0.00098(7) I1S 0.01872(16) 0.02440(19) 0.02315(17) 0.00443(14) -0.00072(13) 0.00089(13) I2S 0.02240(18) 0.0348(2) 0.0349(2) -0.00125(17) -0.00422(15) 0.01095(15) Cl1A 0.0155(5) 0.0085(6) 0.0217(6) 0.0015(5) -0.0086(4) -0.0019(4) N5 0.0126(19) 0.017(2) 0.0148(19) 0.0057(17) -0.0044(15) 0.0014(15) N3 0.0108(18) 0.014(2) 0.0092(18) 0.0000(16) -0.0022(14) -0.0005(15) N1 0.0127(19) 0.011(2) 0.0154(19) 0.0005(16) -0.0018(15) 0.0005(15) N5A 0.016(2) 0.015(2) 0.018(2) 0.0023(17) -0.0040(16) -0.0044(16) N3A 0.0114(18) 0.015(2) 0.0114(19) -0.0010(16) -0.0010(15) -0.0015(15) N1A 0.017(2) 0.016(2) 0.018(2) 0.0057(17) -0.0068(16) -0.0033(16) C1 0.011(2) 0.015(3) 0.012(2) 0.0012(19) 0.0030(17) 0.0020(18) N2 0.0081(18) 0.014(2) 0.0146(19) 0.0013(16) -0.0012(15) -0.0017(15) N2A 0.0143(19) 0.012(2) 0.015(2) -0.0006(16) -0.0035(15) 0.0007(15) N4A 0.0113(19) 0.014(2) 0.017(2) 0.0013(17) 0.0007(15) -0.0007(15) N4 0.015(2) 0.017(2) 0.0137(19) 0.0018(17) -0.0021(15) 0.0016(16) C3 0.011(2) 0.016(3) 0.013(2) 0.0017(19) 0.0000(17) 0.0011(18) C1A 0.014(2) 0.016(3) 0.016(2) 0.000(2) 0.0012(18) 0.0027(18) C4 0.010(2) 0.016(3) 0.010(2) 0.0011(19) 0.0004(17) 0.0012(18) C2 0.008(2) 0.014(2) 0.013(2) 0.0002(19) 0.0007(17) -0.0009(17) C4A 0.013(2) 0.017(3) 0.013(2) 0.000(2) 0.0041(18) 0.0019(18) C2A 0.013(2) 0.013(3) 0.017(2) 0.0006(19) 0.0024(18) 0.0003(18) C10 0.016(2) 0.013(3) 0.011(2) -0.0015(19) -0.0020(18) 0.0013(18) C17 0.018(2) 0.020(3) 0.006(2) 0.0024(19) 0.0041(18) 0.0005(19) C3A 0.008(2) 0.013(3) 0.017(2) -0.0001(19) 0.0035(18) 0.0031(17) C5 0.014(2) 0.014(3) 0.010(2) 0.0009(19) -0.0049(17) -0.0011(18) C9A 0.012(2) 0.014(3) 0.014(2) 0.0040(19) 0.0020(17) 0.0049(18) C18 0.027(3) 0.015(3) 0.017(2) 0.000(2) 0.000(2) 0.002(2) C11A 0.014(2) 0.019(3) 0.012(2) 0.0003(19) -0.0009(18) 0.0020(19) C22A 0.013(2) 0.022(3) 0.015(2) -0.003(2) -0.0037(18) 0.0009(19) C22 0.024(3) 0.020(3) 0.012(2) -0.001(2) -0.0007(19) -0.002(2) C16 0.011(2) 0.017(3) 0.014(2) 0.001(2) 0.0030(18) 0.0018(18) C9 0.012(2) 0.015(3) 0.013(2) 0.0050(19) 0.0014(17) 0.0023(18) C15A 0.020(2) 0.018(3) 0.014(2) 0.006(2) -0.0066(19) 0.0047(19) C10A 0.015(2) 0.013(2) 0.008(2) 0.0038(18) -0.0010(17) -0.0027(18) C19A 0.023(3) 0.016(3) 0.018(2) 0.000(2) 0.000(2) -0.001(2) C17A 0.016(2) 0.016(3) 0.012(2) -0.0024(19) -0.0006(18) 0.0017(19) C14A 0.030(3) 0.013(3) 0.016(2) 0.001(2) -0.004(2) 0.003(2) C1S 0.025(3) 0.021(3) 0.037(3) 0.002(2) 0.001(2) 0.002(2) C13 0.021(3) 0.021(3) 0.013(2) 0.000(2) -0.0046(19) 0.008(2) C16A 0.009(2) 0.016(3) 0.013(2) -0.0011(19) 0.0020(17) 0.0008(18) C14 0.029(3) 0.014(3) 0.014(2) 0.005(2) -0.003(2) 0.003(2) C8 0.012(2) 0.020(3) 0.024(3) -0.002(2) -0.0031(19) 0.0013(19) C5A 0.025(3) 0.014(3) 0.016(2) 0.005(2) -0.008(2) -0.001(2) C18A 0.015(2) 0.021(3) 0.012(2) 0.002(2) -0.0032(18) 0.0016(19) C19 0.041(3) 0.017(3) 0.023(3) -0.001(2) 0.004(2) 0.009(2) C6 0.014(2) 0.015(3) 0.014(2) 0.0011(19) -0.0018(18) -0.0033(18) C13A 0.024(3) 0.027(3) 0.011(2) 0.006(2) -0.0060(19) -0.012(2) C23A 0.014(2) 0.019(3) 0.013(2) -0.001(2) -0.0036(18) -0.0051(19) C15 0.015(2) 0.018(3) 0.017(2) 0.002(2) -0.0010(19) 0.0004(19) C26 0.025(3) 0.027(3) 0.019(3) 0.001(2) -0.012(2) 0.001(2) C11 0.014(2) 0.021(3) 0.014(2) 0.003(2) 0.0016(18) 0.0023(19) C23 0.017(2) 0.014(3) 0.015(2) -0.0013(19) -0.0034(19) -0.0026(19) C7 0.020(2) 0.017(3) 0.011(2) 0.0007(19) -0.0028(18) 0.0002(19) C12A 0.012(2) 0.031(3) 0.011(2) 0.001(2) 0.0011(18) -0.005(2) C6A 0.037(3) 0.017(3) 0.029(3) 0.005(2) -0.018(2) 0.002(2) C21A 0.019(3) 0.027(3) 0.017(2) 0.004(2) -0.003(2) 0.009(2) C24 0.017(3) 0.032(3) 0.018(3) -0.003(2) -0.005(2) -0.008(2) C21 0.031(3) 0.030(3) 0.013(2) -0.001(2) 0.000(2) -0.011(2) C7A 0.051(4) 0.029(3) 0.020(3) 0.003(2) 0.000(3) 0.008(3) C12 0.013(2) 0.019(3) 0.026(3) -0.006(2) -0.005(2) 0.0014(19) C25A 0.019(3) 0.063(4) 0.015(3) -0.003(3) -0.004(2) 0.000(3) C20 0.051(4) 0.015(3) 0.026(3) 0.003(2) 0.004(3) -0.005(2) C25 0.021(3) 0.019(3) 0.016(2) -0.004(2) -0.002(2) -0.003(2) C20A 0.031(3) 0.019(3) 0.014(2) 0.005(2) -0.004(2) 0.007(2) C8A 0.019(3) 0.034(3) 0.027(3) 0.009(3) -0.014(2) -0.002(2) C24A 0.027(3) 0.041(4) 0.025(3) 0.014(3) -0.012(2) -0.017(2) C26A 0.036(3) 0.026(3) 0.035(3) -0.004(3) -0.022(3) 0.006(2) Cl1 0.0183(6) 0.0155(6) 0.0154(5) 0.0049(5) -0.0025(4) -0.0013(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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 N5 Pt1 Cl1 90.88(11) N3 Pt1 N5 88.28(15) N3 Pt1 N1 89.31(15) N3 Pt1 Cl1 178.29(11) N1 Pt1 N5 176.73(14) N1 Pt1 Cl1 91.59(11) N5A Pt1A Cl1A 90.79(12) N3A Pt1A Cl1A 178.69(11) N3A Pt1A N5A 89.23(15) N3A Pt1A N1A 88.42(16) N1A Pt1A Cl1A 91.58(12) N1A Pt1A N5A 177.58(16) Pt1 N5 H5 114.9 C4 N5 Pt1 130.2(3) C4 N5 H5 114.9 C3 N3 Pt1 125.2(3) C2 N3 Pt1 124.5(3) C2 N3 C3 109.8(4) Pt1 N1 H1 115.8 C1 N1 Pt1 128.5(3) C1 N1 H1 115.8 Pt1A N5A H5A 115.6 C4A N5A Pt1A 128.9(3) C4A N5A H5A 115.6 C2A N3A Pt1A 125.7(3) C3A N3A Pt1A 125.1(3) C3A N3A C2A 109.3(4) Pt1A N1A H1A 115.4 C1A N1A Pt1A 129.3(3) C1A N1A H1A 115.4 N1 C1 N2 125.2(4) N1 C1 C5 121.5(4) N2 C1 C5 113.2(4) C2 N2 C1 122.6(4) C2A N2A C1A 122.8(4) C3A N4A C4A 124.2(4) C3 N4 C4 122.2(4) N3 C3 C16 108.0(4) N4 C3 N3 128.8(4) N4 C3 C16 123.2(4) N1A C1A N2A 125.4(4) N1A C1A C5A 120.7(4) N2A C1A C5A 113.8(4) N5 C4 N4 124.5(4) N5 C4 C23 122.3(4) N4 C4 C23 113.2(4) N3 C2 C9 107.8(4) N2 C2 N3 129.6(4) N2 C2 C9 122.6(4) N5A C4A N4A 124.4(4) N5A C4A C23A 120.8(4) N4A C4A C23A 114.8(4) N3A C2A C9A 107.9(4) N2A C2A N3A 128.4(4) N2A C2A C9A 123.7(4) C15 C10 C9 120.6(4) C11 C10 C9 120.5(4) C11 C10 C15 118.9(4) C18 C17 C16 120.4(4) C22 C17 C18 118.9(4) C22 C17 C16 120.7(4) N3A C3A C16A 109.2(4) N4A C3A N3A 128.1(4) N4A C3A C16A 122.6(4) C1 C5 C8 109.0(4) C1 C5 C6 112.4(3) C1 C5 C7 107.5(4) C6 C5 C8 108.6(4) C6 C5 C7 110.4(4) C7 C5 C8 108.9(3) C10A C9A C2A 124.7(4) C16A C9A C2A 107.9(4) C16A C9A C10A 127.3(4) C17 C18 H18 119.8 C19 C18 C17 120.3(5) C19 C18 H18 119.8 C10A C11A H11A 119.8 C12A C11A H11A 119.8 C12A C11A C10A 120.3(4) C17A C22A H22A 119.9 C21A C22A H22A 119.9 C21A C22A C17A 120.3(5) C17 C22 H22 119.7 C21 C22 C17 120.6(4) C21 C22 H22 119.7 C17 C16 C3 123.2(4) C9 C16 C3 107.2(4) C9 C16 C17 129.7(4) C10 C9 C2 122.1(4) C16 C9 C2 107.2(4) C16 C9 C10 130.6(4) C10A C15A H15A 119.6 C14A C15A H15A 119.6 C14A C15A C10A 120.9(4) C11A C10A C9A 120.8(4) C15A C10A C9A 120.5(4) C15A C10A C11A 118.6(4) C18A C19A H19A 119.7 C18A C19A C20A 120.6(5) C20A C19A H19A 119.7 C22A C17A C16A 120.9(4) C18A C17A C22A 118.8(4) C18A C17A C16A 120.3(4) C15A C14A H14A 119.9 C15A C14A C13A 120.2(5) C13A C14A H14A 119.9 I1S C1S H1SA 108.7 I1S C1S H1SB 108.7 I2S C1S I1S 114.2(2) I2S C1S H1SA 108.7 I2S C1S H1SB 108.7 H1SA C1S H1SB 107.6 C14 C13 H13 120.3 C14 C13 C12 119.5(4) C12 C13 H13 120.3 C9A C16A C3A 105.7(4) C9A C16A C17A 130.7(4) C17A C16A C3A 123.6(4) C13 C14 H14 119.8 C15 C14 C13 120.4(4) C15 C14 H14 119.8 C5 C8 H8A 109.5 C5 C8 H8B 109.5 C5 C8 H8C 109.5 H8A C8 H8B 109.5 H8A C8 H8C 109.5 H8B C8 H8C 109.5 C1A C5A C6A 112.1(4) C7A C5A C1A 107.2(4) C7A C5A C6A 109.4(4) C7A C5A C8A 110.7(4) C8A C5A C1A 109.2(4) C8A C5A C6A 108.2(4) C19A C18A C17A 120.1(4) C19A C18A H18A 120.0 C17A C18A H18A 120.0 C18 C19 H19 120.2 C18 C19 C20 119.5(5) C20 C19 H19 120.2 C5 C6 H6A 109.5 C5 C6 H6B 109.5 C5 C6 H6C 109.5 H6A C6 H6B 109.5 H6A C6 H6C 109.5 H6B C6 H6C 109.5 C14A C13A H13A 120.5 C12A C13A C14A 119.1(5) C12A C13A H13A 120.5 C4A C23A C25A 106.1(4) C4A C23A C24A 112.4(4) C24A C23A C25A 109.9(4) C26A C23A C4A 110.7(4) C26A C23A C25A 109.3(4) C26A C23A C24A 108.5(4) C10 C15 H15 119.9 C14 C15 C10 120.2(4) C14 C15 H15 119.9 H26A C26 H26B 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C23 C26 H26A 109.5 C23 C26 H26B 109.5 C23 C26 H26C 109.5 C10 C11 H11 119.4 C12 C11 C10 121.1(4) C12 C11 H11 119.4 C4 C23 C26 111.6(4) C4 C23 C24 109.2(4) C4 C23 C25 108.0(4) C26 C23 C24 108.9(4) C25 C23 C26 109.5(4) C25 C23 C24 109.7(4) C5 C7 H7A 109.5 C5 C7 H7B 109.5 C5 C7 H7C 109.5 H7A C7 H7B 109.5 H7A C7 H7C 109.5 H7B C7 H7C 109.5 C11A C12A C13A 120.7(4) C11A C12A H12A 119.6 C13A C12A H12A 119.6 C5A C6A H6AA 109.5 C5A C6A H6AB 109.5 C5A C6A H6AC 109.5 H6AA C6A H6AB 109.5 H6AA C6A H6AC 109.5 H6AB C6A H6AC 109.5 C22A C21A H21A 119.8 C22A C21A C20A 120.5(4) C20A C21A H21A 119.8 C23 C24 H24A 109.5 C23 C24 H24B 109.5 C23 C24 H24C 109.5 H24A C24 H24B 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C22 C21 H21 120.1 C20 C21 C22 119.8(5) C20 C21 H21 120.1 C5A C7A H7AA 109.5 C5A C7A H7AB 109.5 C5A C7A H7AC 109.5 H7AA C7A H7AB 109.5 H7AA C7A H7AC 109.5 H7AB C7A H7AC 109.5 C13 C12 H12 120.1 C11 C12 C13 119.8(4) C11 C12 H12 120.1 C23A C25A H25D 109.5 C23A C25A H25E 109.5 C23A C25A H25F 109.5 H25D C25A H25E 109.5 H25D C25A H25F 109.5 H25E C25A H25F 109.5 C19 C20 H20 119.6 C21 C20 C19 120.9(5) C21 C20 H20 119.6 C23 C25 H25A 109.5 C23 C25 H25B 109.5 C23 C25 H25C 109.5 H25A C25 H25B 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C19A C20A H20A 120.2 C21A C20A C19A 119.7(4) C21A C20A H20A 120.2 C5A C8A H8AA 109.5 C5A C8A H8AB 109.5 C5A C8A H8AC 109.5 H8AA C8A H8AB 109.5 H8AA C8A H8AC 109.5 H8AB C8A H8AC 109.5 C23A C24A H24D 109.5 C23A C24A H24E 109.5 C23A C24A H24F 109.5 H24D C24A H24E 109.5 H24D C24A H24F 109.5 H24E C24A H24F 109.5 C23A C26A H26D 109.5 C23A C26A H26E 109.5 C23A C26A H26F 109.5 H26D C26A H26E 109.5 H26D C26A H26F 109.5 H26E C26A H26F 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Pt1 N5 1.969(4) Pt1 N3 1.948(3) Pt1 N1 1.967(4) Pt1 Cl1 2.3232(11) Pt1A Cl1A 2.3374(11) Pt1A N5A 1.968(4) Pt1A N3A 1.948(4) Pt1A N1A 1.966(3) I1S C1S 2.139(5) I2S C1S 2.123(5) N5 H5 0.8600 N5 C4 1.283(6) N3 C3 1.361(6) N3 C2 1.360(5) N1 H1 0.8600 N1 C1 1.303(5) N5A H5A 0.8600 N5A C4A 1.306(6) N3A C2A 1.366(6) N3A C3A 1.365(5) N1A H1A 0.8600 N1A C1A 1.304(6) C1 N2 1.371(6) C1 C5 1.530(6) N2 C2 1.300(6) N2A C1A 1.357(6) N2A C2A 1.309(5) N4A C4A 1.366(6) N4A C3A 1.303(6) N4 C3 1.312(6) N4 C4 1.384(5) C3 C16 1.488(6) C1A C5A 1.540(6) C4 C23 1.521(6) C2 C9 1.493(6) C4A C23A 1.528(6) C2A C9A 1.484(6) C10 C9 1.481(6) C10 C15 1.393(6) C10 C11 1.388(6) C17 C18 1.404(6) C17 C22 1.401(6) C17 C16 1.478(6) C3A C16A 1.485(6) C5 C8 1.540(6) C5 C6 1.533(6) C5 C7 1.535(6) C9A C10A 1.476(6) C9A C16A 1.368(6) C18 H18 0.9300 C18 C19 1.382(7) C11A H11A 0.9300 C11A C10A 1.397(6) C11A C12A 1.379(6) C22A H22A 0.9300 C22A C17A 1.407(6) C22A C21A 1.380(6) C22 H22 0.9300 C22 C21 1.381(7) C16 C9 1.346(6) C15A H15A 0.9300 C15A C10A 1.390(6) C15A C14A 1.378(7) C19A H19A 0.9300 C19A C18A 1.381(6) C19A C20A 1.389(6) C17A C16A 1.462(6) C17A C18A 1.397(6) C14A H14A 0.9300 C14A C13A 1.391(6) C1S H1SA 0.9700 C1S H1SB 0.9700 C13 H13 0.9300 C13 C14 1.389(6) C13 C12 1.392(7) C14 H14 0.9300 C14 C15 1.383(6) C8 H8A 0.9600 C8 H8B 0.9600 C8 H8C 0.9600 C5A C6A 1.541(7) C5A C7A 1.521(7) C5A C8A 1.533(6) C18A H18A 0.9300 C19 H19 0.9300 C19 C20 1.395(7) C6 H6A 0.9600 C6 H6B 0.9600 C6 H6C 0.9600 C13A H13A 0.9300 C13A C12A 1.385(7) C23A C25A 1.530(6) C23A C24A 1.530(6) C23A C26A 1.524(7) C15 H15 0.9300 C26 H26A 0.9600 C26 H26B 0.9600 C26 H26C 0.9600 C26 C23 1.541(6) C11 H11 0.9300 C11 C12 1.377(6) C23 C24 1.541(6) C23 C25 1.535(6) C7 H7A 0.9600 C7 H7B 0.9600 C7 H7C 0.9600 C12A H12A 0.9300 C6A H6AA 0.9600 C6A H6AB 0.9600 C6A H6AC 0.9600 C21A H21A 0.9300 C21A C20A 1.380(7) C24 H24A 0.9600 C24 H24B 0.9600 C24 H24C 0.9600 C21 H21 0.9300 C21 C20 1.377(7) C7A H7AA 0.9600 C7A H7AB 0.9600 C7A H7AC 0.9600 C12 H12 0.9300 C25A H25D 0.9600 C25A H25E 0.9600 C25A H25F 0.9600 C20 H20 0.9300 C25 H25A 0.9600 C25 H25B 0.9600 C25 H25C 0.9600 C20A H20A 0.9300 C8A H8AA 0.9600 C8A H8AB 0.9600 C8A H8AC 0.9600 C24A H24D 0.9600 C24A H24E 0.9600 C24A H24F 0.9600 C26A H26D 0.9600 C26A H26E 0.9600 C26A H26F 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 Pt1 N5 C4 N4 -6.0(7) Pt1 N5 C4 C23 174.0(3) Pt1 N3 C3 N4 -10.0(7) Pt1 N3 C3 C16 172.2(3) Pt1 N3 C2 N2 5.4(6) Pt1 N3 C2 C9 -172.8(3) Pt1 N1 C1 N2 5.1(6) Pt1 N1 C1 C5 -177.5(3) Pt1A N5A C4A N4A 3.6(7) Pt1A N5A C4A C23A -173.8(3) Pt1A N3A C2A N2A 0.4(7) Pt1A N3A C2A C9A 179.4(3) Pt1A N3A C3A N4A 4.3(6) Pt1A N3A C3A C16A -178.9(3) Pt1A N1A C1A N2A 0.8(7) Pt1A N1A C1A C5A -176.7(3) N5 C4 C23 C26 7.9(6) N5 C4 C23 C24 128.4(4) N5 C4 C23 C25 -112.4(5) N3 C3 C16 C17 -179.7(4) N3 C3 C16 C9 0.2(5) N3 C2 C9 C10 177.4(4) N3 C2 C9 C16 1.1(5) N1 C1 N2 C2 -5.2(7) N1 C1 C5 C8 138.5(4) N1 C1 C5 C6 18.0(6) N1 C1 C5 C7 -103.7(4) N5A C4A C23A C25A 90.7(5) N5A C4A C23A C24A -29.5(6) N5A C4A C23A C26A -150.9(4) N3A C2A C9A C10A -179.5(4) N3A C2A C9A C16A -1.3(5) N3A C3A C16A C9A -0.1(5) N3A C3A C16A C17A -179.1(4) N1A C1A C5A C6A -17.3(6) N1A C1A C5A C7A 102.9(5) N1A C1A C5A C8A -137.2(5) C1 N2 C2 N3 -0.4(7) C1 N2 C2 C9 177.5(4) N2 C1 C5 C8 -43.8(5) N2 C1 C5 C6 -164.2(4) N2 C1 C5 C7 74.1(4) N2 C2 C9 C10 -0.9(6) N2 C2 C9 C16 -177.3(4) N2A C1A C5A C6A 165.0(4) N2A C1A C5A C7A -74.9(5) N2A C1A C5A C8A 45.0(5) N2A C2A C9A C10A -0.4(7) N2A C2A C9A C16A 177.8(4) N4A C4A C23A C25A -87.0(5) N4A C4A C23A C24A 152.9(4) N4A C4A C23A C26A 31.5(5) N4A C3A C16A C9A 176.9(4) N4A C3A C16A C17A -2.1(7) N4 C3 C16 C17 2.4(7) N4 C3 C16 C9 -177.7(4) N4 C4 C23 C26 -172.0(4) N4 C4 C23 C24 -51.6(5) N4 C4 C23 C25 67.7(5) C3 N3 C2 N2 177.2(4) C3 N3 C2 C9 -1.0(5) C3 N4 C4 N5 6.0(7) C3 N4 C4 C23 -174.1(4) C3 C16 C9 C2 -0.8(5) C3 C16 C9 C10 -176.7(4) C1A N2A C2A N3A -1.2(7) C1A N2A C2A C9A 179.9(4) C4 N4 C3 N3 2.4(7) C4 N4 C3 C16 179.9(4) C2 N3 C3 N4 178.3(4) C2 N3 C3 C16 0.5(5) C4A N4A C3A N3A -2.4(7) C4A N4A C3A C16A -178.8(4) C2A N3A C3A N4A -177.5(4) C2A N3A C3A C16A -0.7(5) C2A N2A C1A N1A 0.6(7) C2A N2A C1A C5A 178.2(4) C2A C9A C10A C11A -51.1(6) C2A C9A C10A C15A 133.5(4) C2A C9A C16A C3A 0.8(5) C2A C9A C16A C17A 179.7(4) C10 C11 C12 C13 0.8(7) C17 C18 C19 C20 1.2(7) C17 C22 C21 C20 1.4(7) C17 C16 C9 C2 179.2(4) C17 C16 C9 C10 3.2(8) C3A N3A C2A N2A -177.8(4) C3A N3A C2A C9A 1.2(5) C3A N4A C4A N5A -1.8(7) C3A N4A C4A C23A 175.8(4) C5 C1 N2 C2 177.2(4) C18 C17 C22 C21 -0.5(7) C18 C17 C16 C3 -140.3(4) C18 C17 C16 C9 39.8(7) C18 C19 C20 C21 -0.3(8) C22A C17A C16A C3A -39.7(6) C22A C17A C16A C9A 141.6(5) C22A C17A C18A C19A -0.2(7) C22A C21A C20A C19A -0.5(7) C22 C17 C18 C19 -0.8(7) C22 C17 C16 C3 39.3(6) C22 C17 C16 C9 -140.6(5) C22 C21 C20 C19 -1.0(8) C16 C17 C18 C19 178.8(4) C16 C17 C22 C21 179.9(4) C9 C10 C15 C14 -178.5(4) C9 C10 C11 C12 177.6(4) C15A C14A C13A C12A 4.1(7) C10A C9A C16A C3A 179.0(4) C10A C9A C16A C17A -2.1(8) C10A C11A C12A C13A -0.7(7) C10A C15A C14A C13A -2.0(7) C17A C22A C21A C20A -1.2(7) C14A C15A C10A C9A 174.0(4) C14A C15A C10A C11A -1.6(7) C14A C13A C12A C11A -2.8(7) C13 C14 C15 C10 1.0(7) C16A C9A C10A C11A 131.0(5) C16A C9A C10A C15A -44.4(7) C16A C17A C18A C19A -179.5(4) C14 C13 C12 C11 1.1(7) C18A C19A C20A C21A 1.8(7) C18A C17A C16A C3A 139.6(4) C18A C17A C16A C9A -39.1(7) C15 C10 C9 C2 -131.9(5) C15 C10 C9 C16 43.5(7) C15 C10 C11 C12 -1.8(7) C11 C10 C9 C2 48.8(6) C11 C10 C9 C16 -135.8(5) C11 C10 C15 C14 0.9(7) C12A C11A C10A C9A -172.6(4) C12A C11A C10A C15A 2.9(6) C21A C22A C17A C16A -179.2(4) C21A C22A C17A C18A 1.5(7) C12 C13 C14 C15 -2.0(7) C20A C19A C18A C17A -1.5(7)