#------------------------------------------------------------------------------ #$Date: 2024-11-23 03:09:45 +0200 (Sat, 23 Nov 2024) $ #$Revision: 296077 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573260.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_1573260 loop_ _publ_author_name 'Abherv\'e, Alexandre' 'Mroweh, Nabil' 'Cui, Hengbo' 'Kato, Reizo' 'Vanthuyne, Nicolas' 'Alemany, Pere' 'Canadell, Enric' 'Avarvari, Narcis' _publ_section_title ; Enantiomorphic single component conducting nickel(II) and platinum(II) bis(diethyl-dddt) crystalline complexes† ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D4NR04048A _journal_year 2024 _chemical_absolute_configuration syn _chemical_formula_moiety 'C16 H24 Pt S8' _chemical_formula_sum 'C16 H24 Pt S8' _chemical_formula_weight 667.92 _space_group_crystal_system tetragonal _space_group_IT_number 92 _space_group_name_Hall 'P 4abw 2nw' _space_group_name_H-M_alt 'P 41 21 2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _audit_update_record ; 2024-09-26 deposited with the CCDC. 2024-11-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.3130(4) _cell_length_b 14.3130(4) _cell_length_c 21.7690(7) _cell_measurement_reflns_used 4147 _cell_measurement_temperature 150.00(10) _cell_measurement_theta_max 69.2870 _cell_measurement_theta_min 4.2930 _cell_volume 4459.6(2) _computing_cell_refinement 'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)' _computing_data_collection 'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)' _computing_data_reduction 'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)' _computing_molecular_graphics 'DIAMOND 3.2k (Crystal Impact GbR, 2014)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXL-2018/3 (Sheldrick, 2018)' _diffrn_ambient_temperature 150.00(10) _diffrn_detector_area_resol_mean 5.1990 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'SuperNova, Single source at offset, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_unetI/netI 0.0382 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 16611 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.986 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 73.550 _diffrn_reflns_theta_min 3.696 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 18.766 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.56733 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.990 _exptl_crystal_description needle _exptl_crystal_F_000 2608 _refine_diff_density_max 3.010 _refine_diff_density_min -0.661 _refine_diff_density_rms 0.164 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.51(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 232 _refine_ls_number_reflns 4430 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0648 _refine_ls_R_factor_gt 0.0505 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0742P)^2^+5.1058P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1253 _refine_ls_wR_factor_ref 0.1359 _reflns_Friedel_coverage 0.708 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.979 _reflns_number_gt 3592 _reflns_number_total 4430 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4nr04048a2.cif _cod_data_source_block shelx_CCDC2 _cod_original_cell_volume 4459.6(3) _cod_database_code 1573260 _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. ; _oxdiff_exptl_absorpt_empirical_full_min 0.671 _oxdiff_exptl_absorpt_empirical_full_max 1.653 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelx_res_file ; TITL aa301 in P 41 21 2 shelx.res created by SHELXL-2018/3 at 15:19:17 on 23-Sep-2024 CELL 1.54184 14.3130 14.3130 21.7690 90.000 90.000 90.000 ZERR 8.00 0.0004 0.0004 0.0007 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, 3/4 - Z SYMM 1/2 - X, 1/2 + Y, 1/4 - Z SYMM - Y, - X, 1/2 - Z SYMM Y, X, - Z SYMM 1/2 + Y, 1/2 - X, 3/4 + Z SYMM 1/2 - Y, 1/2 + X, 1/4 + Z SFAC C H S PT UNIT 128 192 64 8 MERG 2 TWIN FMAP 2 PLAN 25 ACTA L.S. 8 WGHT 0.074200 5.105800 BASF 0.51183 FVAR 1.14897 C1 1 0.655798 0.081217 0.542791 11.00000 0.09713 0.09790 = 0.08094 0.00984 0.00503 0.00988 AFIX 13 H1 2 0.704508 0.052168 0.568012 11.00000 -1.20000 AFIX 0 C2 1 0.706287 0.121752 0.488602 11.00000 0.08198 0.07374 = 0.07172 -0.01277 -0.01162 0.02146 AFIX 13 H2 2 0.738523 0.069734 0.468412 11.00000 -1.20000 AFIX 0 C3 1 0.538646 0.237045 0.538932 11.00000 0.06887 0.04557 = 0.07459 0.00372 -0.00533 0.01459 C4 1 0.547827 0.236876 0.476582 11.00000 0.05915 0.05702 = 0.07384 0.00339 -0.01011 0.00027 C5 1 0.590385 0.002181 0.525492 11.00000 0.13026 0.08399 = 0.15661 0.01710 -0.01742 0.00107 AFIX 23 H5A 2 0.624428 -0.043995 0.501770 11.00000 -1.20000 H5B 2 0.540467 0.026431 0.499917 11.00000 -1.20000 AFIX 0 C6 1 0.546712 -0.046298 0.584453 11.00000 0.15997 0.10200 = 0.26717 0.06506 0.02704 -0.00121 AFIX 33 H6A 2 0.505768 -0.095874 0.571901 11.00000 -1.50000 H6B 2 0.595922 -0.071352 0.609484 11.00000 -1.50000 H6C 2 0.512034 -0.000986 0.607634 11.00000 -1.50000 AFIX 0 C7 1 0.780422 0.191273 0.506381 11.00000 0.08155 0.08465 = 0.08625 -0.00071 -0.01056 0.00352 AFIX 23 H7A 2 0.750787 0.247240 0.522247 11.00000 -1.20000 H7B 2 0.818692 0.165009 0.538848 11.00000 -1.20000 AFIX 0 C8 1 0.841223 0.216719 0.453356 11.00000 0.10534 0.17061 = 0.08137 -0.02376 0.01917 -0.02002 AFIX 33 H8A 2 0.887454 0.261024 0.466479 11.00000 -1.50000 H8B 2 0.871616 0.161668 0.438017 11.00000 -1.50000 H8C 2 0.803751 0.243850 0.421425 11.00000 -1.50000 AFIX 0 C10 1 -0.257312 -0.236512 0.530917 11.00000 0.07548 0.06666 = 0.06428 0.00981 -0.00648 -0.00988 C11 1 0.049202 0.068867 0.530958 11.00000 0.07708 0.07140 = 0.04379 -0.00214 0.00059 0.00566 C12 1 0.168447 0.224007 0.523037 11.00000 0.09880 0.06239 = 0.08929 0.00663 -0.00619 -0.02204 AFIX 13 H12 2 0.214017 0.259919 0.546940 11.00000 -1.20000 AFIX 0 C13 1 -0.476664 -0.293150 0.472560 11.00000 0.09202 0.13118 = 0.20202 -0.01715 -0.04579 -0.00930 AFIX 23 H13A 2 -0.453244 -0.229580 0.471390 11.00000 -1.20000 H13B 2 -0.472359 -0.320017 0.431751 11.00000 -1.20000 AFIX 0 C14 1 -0.555372 -0.295380 0.491166 11.00000 0.05613 0.29246 = 0.25685 0.08466 -0.02570 -0.04670 AFIX 33 H14A 2 -0.594850 -0.259774 0.464278 11.00000 -1.50000 H14B 2 -0.576665 -0.358955 0.492396 11.00000 -1.50000 H14C 2 -0.557694 -0.269198 0.531738 11.00000 -1.50000 AFIX 0 C15 1 0.103045 0.293254 0.496153 11.00000 0.09220 0.08502 = 0.15452 0.02450 0.02100 -0.00247 AFIX 23 H15A 2 0.056047 0.260870 0.472127 11.00000 -1.20000 H15B 2 0.137145 0.334476 0.468800 11.00000 -1.20000 AFIX 0 C16 1 0.054219 0.352360 0.546924 11.00000 0.11297 0.10625 = 0.18632 -0.00408 0.02007 0.01060 AFIX 33 H16A 2 0.012474 0.396388 0.528125 11.00000 -1.50000 H16B 2 0.019535 0.311796 0.573633 11.00000 -1.50000 H16C 2 0.100552 0.385329 0.570309 11.00000 -1.50000 AFIX 0 S1 3 0.603298 0.168731 0.591445 11.00000 0.08999 0.08938 = 0.06589 0.01324 -0.00681 0.02596 S2 3 0.622929 0.168895 0.432342 11.00000 0.08663 0.10221 = 0.06422 -0.00066 0.00045 0.03418 S3 3 0.463148 0.310950 0.575804 11.00000 0.07799 0.07231 = 0.05397 0.00206 -0.00622 0.01210 S4 3 0.477428 0.308320 0.432648 11.00000 0.07815 0.08643 = 0.05438 0.00634 0.00426 0.02166 S5 3 -0.342635 -0.287491 0.575112 11.00000 0.13216 0.09333 = 0.07002 0.01160 0.01201 -0.03240 S6 3 -0.197279 -0.149610 0.568077 11.00000 0.10193 0.06733 = 0.06301 0.00203 0.00932 -0.01247 S7 3 -0.034336 0.007609 0.569345 11.00000 0.09377 0.06328 = 0.05297 0.00003 0.00598 -0.00666 S8 3 0.109377 0.146700 0.577713 11.00000 0.12135 0.08245 = 0.06151 -0.00400 -0.00097 -0.03202 PT1 4 0.390613 0.390613 0.500000 10.50000 0.06322 0.06322 = 0.05529 0.00354 -0.00354 0.00548 PT2 4 -0.093217 -0.093217 0.500000 10.50000 0.06457 0.06457 = 0.05404 0.00330 -0.00330 0.00215 PART 1 C9 1 -0.422751 -0.351878 0.519244 10.50000 0.06458 0.08054 = 0.08449 0.01674 -0.02239 0.01873 AFIX 13 H9 2 -0.467224 -0.389664 0.542790 10.50000 -1.20000 PART 2 AFIX 0 C9B 1 -0.369084 -0.381452 0.530722 10.50000 0.09500 AFIX 13 H9B 2 -0.428445 -0.405816 0.546429 10.50000 -1.20000 AFIX 0 HKLF 4 REM aa301 in P 41 21 2 REM wR2 = 0.1359, GooF = S = 1.036, Restrained GooF = 1.036 for all data REM R1 = 0.0505 for 3592 Fo > 4sig(Fo) and 0.0648 for all 4430 data REM 232 parameters refined using 0 restraints END WGHT 0.0742 5.1059 REM Highest difference peak 3.010, deepest hole -0.661, 1-sigma level 0.164 Q1 1 -0.1386 -0.1386 0.5000 10.50000 0.05 3.01 Q2 1 0.3954 0.3956 0.5419 11.00000 0.05 1.81 Q3 1 -0.0973 -0.0987 0.5429 11.00000 0.05 1.62 Q4 1 0.3173 0.3173 0.5000 10.50000 0.05 0.85 Q5 1 0.1171 0.1171 0.5000 10.50000 0.05 0.83 Q6 1 0.8960 0.2923 0.5010 11.00000 0.05 0.79 Q7 1 -0.5988 -0.2009 0.5019 11.00000 0.05 0.77 Q8 1 -0.3842 -0.3842 0.5000 10.50000 0.05 0.73 Q9 1 0.4551 0.3233 0.5275 11.00000 0.05 0.72 Q10 1 -0.0383 -0.0156 0.5160 11.00000 0.05 0.69 Q11 1 -0.1357 -0.0165 0.5045 11.00000 0.05 0.62 Q12 1 0.0198 -0.0238 0.5623 11.00000 0.05 0.56 Q13 1 0.2583 0.2583 0.5000 10.50000 0.05 0.55 Q14 1 -0.2160 -0.2160 0.5000 10.50000 0.05 0.55 Q15 1 0.6492 0.2072 0.5576 11.00000 0.05 0.53 Q16 1 -0.0879 -0.0248 0.5574 11.00000 0.05 0.53 Q17 1 0.0451 0.1205 0.5689 11.00000 0.05 0.51 Q18 1 0.1596 0.0929 0.5631 11.00000 0.05 0.50 Q19 1 0.6152 0.1946 0.4998 11.00000 0.05 0.50 Q20 1 0.5166 0.3368 0.5567 11.00000 0.05 0.49 Q21 1 0.6031 0.1615 0.5414 11.00000 0.05 0.48 Q22 1 0.6074 0.1763 0.4916 11.00000 0.05 0.48 Q23 1 0.0521 0.0193 0.5074 11.00000 0.05 0.47 Q24 1 -0.3996 -0.3457 0.5726 11.00000 0.05 0.45 Q25 1 -0.1522 -0.1990 0.5718 11.00000 0.05 0.44 ; _shelx_res_checksum 99633 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, -z+3/4' '-x+1/2, y+1/2, -z+1/4' '-y, -x, -z+1/2' 'y, x, -z' 'y+1/2, -x+1/2, z+3/4' '-y+1/2, x+1/2, z+1/4' 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 C1 C 0.6558(16) 0.0812(16) 0.5428(9) 0.092(6) Uani 1 1 d . . . . . H1 H 0.704508 0.052168 0.568012 0.110 Uiso 1 1 calc R U . . . C2 C 0.7063(13) 0.1218(13) 0.4886(8) 0.076(4) Uani 1 1 d . . . . . H2 H 0.738523 0.069734 0.468412 0.091 Uiso 1 1 calc R U . . . C3 C 0.5386(12) 0.2370(11) 0.5389(7) 0.063(4) Uani 1 1 d . . . . . C4 C 0.5478(12) 0.2369(12) 0.4766(7) 0.063(4) Uani 1 1 d . . . . . C5 C 0.590(2) 0.0022(18) 0.5255(13) 0.124(9) Uani 1 1 d . . . . . H5A H 0.624428 -0.043995 0.501770 0.148 Uiso 1 1 calc R U . . . H5B H 0.540467 0.026431 0.499917 0.148 Uiso 1 1 calc R U . . . C6 C 0.547(3) -0.046(2) 0.5845(17) 0.176(16) Uani 1 1 d . . . . . H6A H 0.505768 -0.095874 0.571901 0.265 Uiso 1 1 calc R U . . . H6B H 0.595922 -0.071352 0.609484 0.265 Uiso 1 1 calc R U . . . H6C H 0.512034 -0.000986 0.607634 0.265 Uiso 1 1 calc R U . . . C7 C 0.7804(12) 0.1913(13) 0.5064(9) 0.084(5) Uani 1 1 d . . . . . H7A H 0.750787 0.247240 0.522247 0.101 Uiso 1 1 calc R U . . . H7B H 0.818692 0.165009 0.538848 0.101 Uiso 1 1 calc R U . . . C8 C 0.8412(17) 0.217(2) 0.4534(9) 0.119(9) Uani 1 1 d . . . . . H8A H 0.887454 0.261024 0.466479 0.179 Uiso 1 1 calc R U . . . H8B H 0.871616 0.161668 0.438017 0.179 Uiso 1 1 calc R U . . . H8C H 0.803751 0.243850 0.421425 0.179 Uiso 1 1 calc R U . . . C10 C -0.2573(13) -0.2365(13) 0.5309(6) 0.069(5) Uani 1 1 d . . . . . C11 C 0.0492(12) 0.0689(12) 0.5310(6) 0.064(4) Uani 1 1 d . . . . . C12 C 0.1684(15) 0.2240(13) 0.5230(8) 0.083(5) Uani 1 1 d . . . . . H12 H 0.214017 0.259919 0.546940 0.100 Uiso 1 1 calc R U . . . C13 C -0.4767(19) -0.293(2) 0.4726(15) 0.142(11) Uani 1 1 d . . . . . H13A H -0.453244 -0.229580 0.471390 0.170 Uiso 1 1 calc R U . A 1 H13B H -0.472359 -0.320017 0.431751 0.170 Uiso 1 1 calc R U . A 1 C14 C -0.5554(16) -0.295(3) 0.4912(18) 0.20(2) Uani 1 1 d . . . . . H14A H -0.594850 -0.259774 0.464278 0.303 Uiso 1 1 calc R U . . . H14B H -0.576665 -0.358955 0.492396 0.303 Uiso 1 1 calc R U . . . H14C H -0.557694 -0.269198 0.531738 0.303 Uiso 1 1 calc R U . . . C15 C 0.1030(15) 0.2933(15) 0.4962(13) 0.111(7) Uani 1 1 d . . . . . H15A H 0.056047 0.260870 0.472127 0.133 Uiso 1 1 calc R U . . . H15B H 0.137145 0.334476 0.468800 0.133 Uiso 1 1 calc R U . . . C16 C 0.054(2) 0.352(2) 0.5469(14) 0.135(10) Uani 1 1 d . . . . . H16A H 0.012474 0.396388 0.528125 0.203 Uiso 1 1 calc R U . . . H16B H 0.019535 0.311796 0.573633 0.203 Uiso 1 1 calc R U . . . H16C H 0.100552 0.385329 0.570309 0.203 Uiso 1 1 calc R U . . . S1 S 0.6033(4) 0.1687(4) 0.59145(19) 0.0818(12) Uani 1 1 d . . . . . S2 S 0.6229(4) 0.1689(4) 0.43234(19) 0.0844(14) Uani 1 1 d . . . . . S3 S 0.4631(3) 0.3110(3) 0.57580(16) 0.0681(10) Uani 1 1 d . . . . . S4 S 0.4774(3) 0.3083(4) 0.43265(17) 0.0730(11) Uani 1 1 d . . . . . S5 S -0.3426(5) -0.2875(4) 0.5751(2) 0.0985(17) Uani 1 1 d . . . . . S6 S -0.1973(4) -0.1496(3) 0.56808(18) 0.0774(12) Uani 1 1 d . . . . . S7 S -0.0343(3) 0.0076(3) 0.56935(16) 0.0700(10) Uani 1 1 d . . . . . S8 S 0.1094(4) 0.1467(3) 0.57771(19) 0.0884(16) Uani 1 1 d . . . . . Pt1 Pt 0.39061(4) 0.39061(4) 0.500000 0.0606(2) Uani 1 2 d S T P . . Pt2 Pt -0.09322(4) -0.09322(4) 0.500000 0.0611(3) Uani 1 2 d S T P . . C9 C -0.423(3) -0.352(3) 0.5192(16) 0.077(9) Uani 0.5 1 d . . P B 1 H9 H -0.467224 -0.389664 0.542790 0.092 Uiso 0.5 1 calc R U P B 1 C9B C -0.369(4) -0.381(3) 0.531(2) 0.095(11) Uiso 0.5 1 d . . P B 2 H9B H -0.428445 -0.405816 0.546429 0.114 Uiso 0.5 1 calc R U P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.097(14) 0.098(15) 0.081(12) 0.010(10) 0.005(10) 0.010(12) C2 0.082(10) 0.074(10) 0.072(10) -0.013(8) -0.012(8) 0.021(8) C3 0.069(10) 0.046(8) 0.075(9) 0.004(7) -0.005(7) 0.015(6) C4 0.059(9) 0.057(9) 0.074(9) 0.003(7) -0.010(7) 0.000(6) C5 0.13(2) 0.084(15) 0.16(2) 0.017(14) -0.017(17) 0.001(15) C6 0.16(3) 0.10(2) 0.27(4) 0.07(3) 0.03(3) 0.00(2) C7 0.082(11) 0.085(11) 0.086(11) -0.001(10) -0.011(10) 0.004(9) C8 0.105(18) 0.17(3) 0.081(12) -0.024(14) 0.019(12) -0.020(16) C10 0.075(11) 0.067(10) 0.064(7) 0.010(7) -0.006(8) -0.010(9) C11 0.077(10) 0.071(10) 0.044(6) -0.002(6) 0.001(6) 0.006(7) C12 0.099(13) 0.062(10) 0.089(11) 0.007(8) -0.006(9) -0.022(9) C13 0.092(18) 0.13(2) 0.20(3) -0.02(2) -0.046(19) -0.009(16) C14 0.056(14) 0.29(5) 0.26(4) 0.08(4) -0.03(2) -0.05(2) C15 0.092(14) 0.085(12) 0.15(2) 0.025(15) 0.021(16) -0.002(11) C16 0.11(2) 0.11(2) 0.19(3) -0.004(19) 0.02(2) 0.011(15) S1 0.090(3) 0.089(3) 0.066(2) 0.013(2) -0.007(2) 0.026(2) S2 0.087(3) 0.102(3) 0.064(2) -0.001(2) 0.000(2) 0.034(3) S3 0.078(2) 0.072(2) 0.0540(17) 0.0021(17) -0.0062(17) 0.012(2) S4 0.078(3) 0.086(3) 0.0544(17) 0.0063(19) 0.0043(18) 0.022(2) S5 0.132(5) 0.093(3) 0.070(2) 0.012(2) 0.012(3) -0.032(3) S6 0.102(3) 0.067(2) 0.063(2) 0.0020(17) 0.009(2) -0.012(2) S7 0.094(3) 0.063(2) 0.0530(16) 0.0000(15) 0.0060(16) -0.0067(19) S8 0.121(4) 0.082(3) 0.062(2) -0.0040(18) -0.001(2) -0.032(3) Pt1 0.0632(3) 0.0632(3) 0.0553(4) 0.0035(3) -0.0035(3) 0.0055(4) Pt2 0.0646(3) 0.0646(3) 0.0540(4) 0.0033(3) -0.0033(3) 0.0022(4) C9 0.065(19) 0.08(2) 0.08(2) 0.017(17) -0.022(16) 0.019(16) 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' S S 0.3331 0.5567 '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 C2 C1 C5 113.0(18) . . ? C2 C1 S1 113.2(15) . . ? C5 C1 S1 114.0(18) . . ? C1 C2 C7 113.1(15) . . ? C1 C2 S2 110.7(14) . . ? C7 C2 S2 112.7(13) . . ? C4 C3 S3 121.9(13) . . ? C4 C3 S1 126.4(14) . . ? S3 C3 S1 111.7(8) . . ? C3 C4 S4 119.6(14) . . ? C3 C4 S2 127.7(13) . . ? S4 C4 S2 112.7(9) . . ? C1 C5 C6 112(2) . . ? C8 C7 C2 112.0(17) . . ? C10 C10 S6 119.8(5) 6_556 . ? C10 C10 S5 126.5(5) 6_556 . ? S6 C10 S5 113.6(9) . . ? C11 C11 S7 120.6(5) 6_556 . ? C11 C11 S8 126.2(5) 6_556 . ? S7 C11 S8 113.0(8) . . ? C15 C12 C12 115(2) . 6_556 ? C15 C12 S8 111.6(15) . . ? C12 C12 S8 110.9(12) 6_556 . ? C14 C13 C9 104(3) . . ? C14 C13 C9B 137(4) . 6_556 ? C9 C13 C9B 44.8(19) . 6_556 ? C12 C15 C16 111(2) . . ? C3 S1 C1 102.9(9) . . ? C4 S2 C2 103.7(7) . . ? C3 S3 Pt1 105.0(5) . . ? C4 S4 Pt1 105.7(6) . . ? C9B S5 C10 100.1(16) . . ? C10 S5 C9 106.0(13) . . ? C10 S6 Pt2 106.3(6) . . ? C11 S7 Pt2 105.3(5) . . ? C11 S8 C12 103.6(8) . . ? S4 Pt1 S4 177.7(3) 6_556 . ? S4 Pt1 S3 92.48(14) 6_556 . ? S4 Pt1 S3 87.60(13) . . ? S4 Pt1 S3 87.60(14) 6_556 6_556 ? S4 Pt1 S3 92.48(14) . 6_556 ? S3 Pt1 S3 176.3(3) . 6_556 ? S6 Pt2 S6 87.6(2) . 6_556 ? S6 Pt2 S7 178.35(17) . 6_556 ? S6 Pt2 S7 92.07(14) 6_556 6_556 ? S6 Pt2 S7 92.07(14) . . ? S6 Pt2 S7 178.36(17) 6_556 . ? S7 Pt2 S7 88.26(19) 6_556 . ? C13 C9 C9 108(3) . 6_556 ? C13 C9 S5 117(3) . . ? C9 C9 S5 104.4(17) 6_556 . ? C9B C9B S5 119(4) 6_556 . ? C9B C9B C13 98(5) 6_556 6_556 ? S5 C9B C13 120(3) . 6_556 ? 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 C1 C2 1.50(3) . ? C1 C5 1.52(3) . ? C1 S1 1.80(2) . ? C2 C7 1.51(3) . ? C2 S2 1.838(16) . ? C3 C4 1.36(2) . ? C3 S3 1.712(16) . ? C3 S1 1.766(15) . ? C4 S4 1.725(16) . ? C4 S2 1.741(17) . ? C5 C6 1.59(4) . ? C7 C8 1.49(3) . ? C10 C10 1.41(3) 6_556 ? C10 S6 1.715(16) . ? C10 S5 1.717(17) . ? C11 C11 1.41(3) 6_556 ? C11 S7 1.702(16) . ? C11 S8 1.737(15) . ? C12 C15 1.48(3) . ? C12 C12 1.51(4) 6_556 ? C12 S8 1.832(17) . ? C13 C14 1.20(4) . ? C13 C9 1.53(4) . ? C13 C9B 1.74(6) 6_556 ? C15 C16 1.56(3) . ? S3 Pt1 2.259(4) . ? S4 Pt1 2.254(4) . ? S5 C9B 1.70(5) . ? S5 C9 1.91(4) . ? S6 Pt2 2.251(4) . ? S7 Pt2 2.252(4) . ? C9 C9 1.66(8) 6_556 ? C9B C9B 1.36(9) 6_556 ?