#------------------------------------------------------------------------------ #$Date: 2024-04-03 04:32:11 +0300 (Wed, 03 Apr 2024) $ #$Revision: 290745 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248372.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_7248372 loop_ _publ_author_name 'Jiang, Kefan' 'Ma, Along' 'Li, Yuansheng' 'Wang, Jiawei' 'Yin, Zhengmao' 'Wang, Shuxin' _publ_section_title ; Understanding the decomposition process of the Pt1Ag24(SPhCl2)18 nanocluster at the atomic level ; _journal_issue 15 _journal_name_full 'RSC Advances' _journal_page_first 10574 _journal_page_last 10579 _journal_paper_doi 10.1039/D4RA01274G _journal_volume 14 _journal_year 2024 _chemical_formula_moiety 'C48 H24 Ag4 Br3.69 Cl8.62 Pt S8, 2(C24 H20 P)' _chemical_formula_sum 'C96 H64 Ag4 Br3.69 Cl8.62 P2 Pt S8' _chemical_formula_weight 2762.91 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-01-19 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-01-20 deposited with the CCDC. 2024-03-22 downloaded from the CCDC. ; _cell_angle_alpha 110.766(2) _cell_angle_beta 112.206(2) _cell_angle_gamma 90.922(2) _cell_formula_units_Z 2 _cell_length_a 17.7833(12) _cell_length_b 17.8696(12) _cell_length_c 18.2588(12) _cell_measurement_reflns_used 9858 _cell_measurement_temperature 170 _cell_measurement_theta_max 27.83 _cell_measurement_theta_min 2.30 _cell_volume 4946.9(6) _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT (Sheldrick, 2015)' _diffrn_ambient_temperature 170 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'D8 QUEST' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0574 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 17189 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 1.910 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 4.156 _exptl_absorpt_correction_T_max 0.2456 _exptl_absorpt_correction_T_min 0.1054 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 was used for absorption correction.' _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.855 _exptl_crystal_description block _exptl_crystal_F_000 2679 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _refine_diff_density_max 4.858 _refine_diff_density_min -1.723 _refine_diff_density_rms 0.233 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.058 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 952 _refine_ls_number_reflns 17189 _refine_ls_number_restraints 1658 _refine_ls_restrained_S_all 1.061 _refine_ls_R_factor_all 0.1436 _refine_ls_R_factor_gt 0.0994 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+115.3126P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2393 _refine_ls_wR_factor_ref 0.2635 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12676 _reflns_number_total 17189 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4ra01274g2.cif _cod_data_source_block 5 _cod_database_code 7248372 _shelx_shelxl_version_number 2019/2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.706 _shelx_estimated_absorpt_t_min 0.635 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Shared sites {Cl12, Br1} {Cl8, Br4} {Cl3, Br6} {Cl1, Br7} {Cl5, Br2} {Cl16, Br5} {Cl14, Br3} {Cl10, Br8} 3. Restrained distances P2-C31 \\sim P2-C81 \\sim P2-C55 \\sim P2-C70 with sigma of 0.02 P1-C84 \\sim P1-C75 \\sim P1-C14 \\sim P1-C4 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints S4 \\sim C8 \\sim C32 \\sim C34 \\sim C60 \\sim C62 \\sim C64: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C21 \\sim C38 \\sim C41 \\sim C72 \\sim C74 \\sim C76: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A S5 \\sim C3 \\sim C15 \\sim C30 \\sim C54 \\sim C56 \\sim C58: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C12 \\sim C28 \\sim C49 \\sim C89 \\sim C91 \\sim C93: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A P1 \\sim C1 \\sim C4 \\sim C5 \\sim C6 \\sim C9 \\sim C11 \\sim C13 \\sim C14 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C50 \\sim C52 \\sim C67 \\sim C69 \\sim C71 \\sim C73 \\sim C75 \\sim C77 \\sim C84 \\sim C86 \\sim C88: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A S8 \\sim C29 \\sim C51 \\sim C53 \\sim C95 \\sim C96 \\sim C97: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A S2 \\sim C7 \\sim C19 \\sim C26 \\sim C90 \\sim C92 \\sim C94: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A P2 \\sim C2 \\sim C18 \\sim C31 \\sim C33 \\sim C35 \\sim C36 \\sim C37 \\sim C39 \\sim C40 \\sim C42 \\sim C55 \\sim C57 \\sim C59 \\sim C61 \\sim C63 \\sim C65 \\sim C66 \\sim C68 \\sim C70 \\sim C79 \\sim C81 \\sim C83 \\sim C85 \\sim C87: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A S3 \\sim C10 \\sim C25 \\sim C43 \\sim C78 \\sim C80 \\sim C82: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Ag1 \\sim Ag2 \\sim S4: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A Uanis(Cl12) = Uanis(Br1) Uanis(Cl5) = Uanis(Br2) Uanis(Cl14) = Uanis(Br3) Uanis(Cl8) = Uanis(Br4) Uanis(Cl16) = Uanis(Br5) Uanis(Cl3) = Uanis(Br6) Uanis(Cl10) = Uanis(Br8) Uanis(Cl1) = Uanis(Br7) 5. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 6. Others Fixed Sof: Cl2(0.55) Cl4(0.45) Cl7(0.59) Cl9(0.46) Cl11(0.47) Cl13(0.59) Cl15(0.67) Cl17(0.53) Cl12(0.59) Br1(0.41) Cl8(0.53) Br4(0.47) Cl3(0.59) Br6(0.41) Cl1(0.55) Br7(0.45) Cl5(0.46) Br2(0.54) Cl16(0.47) Br5(0.53) Cl14(0.67) Br3(0.33) Cl10(0.45) Br8(0.55) 7.a Aromatic/amide H refined with riding coordinates: C30(H30), C15(H15), C58(H58), C10(H10), C78(H78), C25(H25), C22(H22), C27(H27), C23(H23), C89(H89), C12(H12), C93(H93), C8(H8), C34(H34), C64(H64), C72(H72), C21(H21), C76(H76), C51(H51), C29(H29), C96(H96), C94(H94), C7(H7), C26(H26), C1(H1), C6(H6), C9(H9), C11(H11), C13(H13), C44(H44), C46(H46), C48(H48), C50(H50), C52(H52), C45(H45), C5(H5), C86(H86), C47(H47), C88(H88), C67(H67), C69(H69), C71(H71), C73(H73), C77(H77), C18(H18), C66(H66), C36(H36), C68(H68), C2(H2), C33(H33), C35(H35), C37(H37), C39(H39), C42(H42), C57(H57), C59(H59), C61(H61), C63(H63), C65(H65), C79(H79), C83(H83), C85(H85), C87(H87), C40(H40) 7.b Fitted hexagon refined as free rotating group: C3(C54,C30,C56,C15,C58), C10(C78,C43,C80,C25,C82), C17(C20,C22,C27,C24,C23), C28(C89,C49,C91,C12,C93), C32(C60,C8,C62,C34,C64), C38(C72,C21,C74,C41,C76), C51(C95,C29,C96,C53,C97), C90(C92,C94,C19,C7,C26), C1(C4,C6,C9,C11,C13), C44(C46,C48,C50,C52,C14), C45(C84,C5,C86,C47,C88), C67(C69,C71,C73,C75,C77), C18(C66,C36,C68,C2,C70), C31(C33,C35,C37,C39,C42), C55(C57,C59,C61,C63,C65), C79(C81,C83,C85,C87,C40) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 5_a.res in P-1 5.res created by SHELXL-2019/2 at 09:02:29 on 19-Jan-2024 REM Old TITL 5 in P-1 REM SHELXT solution in P-1: R1 0.336, Rweak 0.035, Alpha 0.220 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C138 S21 Ag4 Pt CELL 0.71073 17.7833 17.8696 18.2588 110.766 112.206 90.922 ZERR 2 0.0012 0.0012 0.0012 0.002 0.002 0.002 LATT 1 SFAC C H Ag Br Cl P Pt S UNIT 192 128 8 7.38 17.24 4 2 16 SIMU 0.01 0.02 2 S4 C8 C32 C34 C60 C62 C64 SIMU 0.01 0.02 2 C21 C38 C41 C72 C74 C76 SIMU 0.01 0.02 2 S5 C3 C15 C30 C54 C56 C58 SIMU 0.01 0.02 2 C12 C28 C49 C89 C91 C93 SIMU 0.01 0.02 2 P1 C1 C4 C5 C6 > C13 C14 C44 C45 C46 C47 C48 C50 C52 C67 > = C77 C84 C86 C88 SIMU 0.01 0.02 2 S8 C29 C51 C53 C95 C96 C97 SIMU 0.01 0.02 2 S2 C7 C19 C26 C90 > C94 SIMU 0.01 0.02 2 P2 C2 C18 C31 C33 C35 C36 C37 C39 C40 C42 > C65 C66 C68 = C70 C79 > C87 SIMU 0.01 0.02 2 S3 C10 C25 C43 C78 C80 C82 EADP Cl12 Br1 EADP Cl5 Br2 EADP Cl14 Br3 EADP Cl8 Br4 EADP Cl16 Br5 EADP Cl3 Br6 EADP Cl10 Br8 EADP Cl1 Br7 SIMU 0.001 0.002 2 Ag1 Ag2 S4 RIGU 0.001 0.001 SADI P2 C31 P2 C81 P2 C55 P2 C70 SADI P1 C84 P1 C75 P1 C14 P1 C4 EXYZ Cl12 Br1 EXYZ Cl8 Br4 EXYZ Cl3 Br6 EXYZ Cl1 Br7 EXYZ Cl5 Br2 EXYZ Cl16 Br5 EXYZ Cl14 Br3 EXYZ Cl10 Br8 L.S. 4 0 0 PLAN 20 SIZE 0.12 0.09 0.11 TEMP -103.15 CONF list 4 MORE -1 ABIN BOND $H fmap 2 53 acta OMIT 0 50 REM REM REM WGHT 0.095000 115.312607 FVAR 0.18394 PT 7 0.166019 0.673517 0.290334 11.00000 0.04225 0.04302 = 0.03821 0.01557 0.01383 0.00997 AG1 3 0.273635 0.853916 0.456992 11.00000 0.09864 0.06062 = 0.04562 0.02016 0.01648 0.00459 AG2 3 0.115673 0.779797 0.454569 11.00000 0.06368 0.09849 = 0.05051 0.02436 0.01883 0.02502 AG3 3 0.348829 0.697219 0.458499 11.00000 0.05006 0.10430 = 0.04532 0.02177 0.01788 0.02116 AG4 3 0.190113 0.620558 0.456804 11.00000 0.07539 0.06126 = 0.04659 0.01876 0.01672 -0.00443 CL2 5 0.035679 0.593546 0.605736 10.55000 0.09552 0.11073 = 0.05735 0.03551 0.01045 0.00480 CL4 5 0.185293 0.537238 0.093867 10.45000 0.15249 0.06974 = 0.06156 0.02682 0.02578 0.03085 CL7 5 0.485325 0.534075 0.620199 10.59000 0.08055 0.11268 = 0.06217 0.02122 0.01177 0.03044 CL9 5 0.010501 0.489008 0.088739 10.46000 0.04656 0.11708 = 0.05623 0.02656 0.01645 0.01953 CL11 5 -0.020670 0.664993 0.086148 10.47000 0.09362 0.06508 = 0.05804 0.02857 0.02316 0.02278 CL13 5 0.092480 1.049315 0.606377 10.59000 0.09723 0.09450 = 0.05470 0.03661 0.03566 0.02571 CL15 5 0.157186 0.704374 0.090760 10.67000 0.07187 0.16910 = 0.06071 0.02281 0.02764 -0.00024 CL17 5 0.554511 0.991694 0.613641 10.53000 0.10951 0.08724 = 0.04802 0.01207 0.02538 -0.01608 S1 8 0.084040 0.681875 0.507909 11.00000 0.07025 0.08936 = 0.04454 0.02228 0.01736 0.00719 S2 8 0.210831 0.799561 0.293918 11.00000 0.05186 0.04514 = 0.04244 0.01880 0.01494 0.01166 S3 8 0.329722 0.589208 0.511281 11.00000 0.08168 0.08654 = 0.05163 0.02678 0.01740 0.01836 S4 8 0.178667 0.925008 0.507738 11.00000 0.08840 0.07500 = 0.04603 0.01655 0.02085 0.01910 S5 8 0.042542 0.714804 0.291295 11.00000 0.04967 0.05832 = 0.04790 0.02121 0.01922 0.01821 S6 8 0.420796 0.835409 0.512226 11.00000 0.06850 0.09478 = 0.04874 0.02303 0.01543 0.00059 S7 8 0.291733 0.636427 0.295082 11.00000 0.03988 0.05136 = 0.04688 0.02152 0.01833 0.01333 S8 8 0.125709 0.551338 0.292538 11.00000 0.04256 0.04875 = 0.04336 0.01858 0.01622 0.00535 AFIX 66 C3 1 0.019559 0.787565 0.237810 11.00000 0.05587 0.06340 = 0.05837 0.02935 0.02053 0.01980 C54 1 -0.007809 0.760029 0.149137 11.00000 0.06590 0.06493 = 0.05847 0.02994 0.02155 0.01875 C30 1 -0.030913 0.813873 0.108547 11.00000 0.07020 0.06843 = 0.06408 0.03509 0.02051 0.01911 AFIX 43 H30 2 -0.049618 0.795053 0.047943 11.00000 -1.20000 AFIX 65 C56 1 -0.026651 0.895253 0.156628 11.00000 0.06262 0.06630 = 0.06810 0.03459 0.02137 0.01718 C15 1 0.000717 0.922789 0.245300 11.00000 0.06055 0.06613 = 0.06854 0.03523 0.02083 0.02234 AFIX 43 H15 2 0.003630 0.978409 0.278162 11.00000 -1.20000 AFIX 65 C58 1 0.023822 0.868946 0.285892 11.00000 0.06590 0.06340 = 0.06173 0.02966 0.02096 0.02288 AFIX 43 H58 2 0.042526 0.887766 0.346496 11.00000 -1.20000 AFIX 66 C10 1 0.372209 0.716638 0.762708 11.00000 0.08332 0.09172 = 0.04680 0.02988 0.01796 0.01668 AFIX 43 H10 2 0.346783 0.753518 0.793970 11.00000 -1.20000 AFIX 65 C78 1 0.337650 0.686526 0.673487 11.00000 0.07300 0.08580 = 0.04737 0.02958 0.01767 0.01289 AFIX 43 H78 2 0.288604 0.702826 0.643771 11.00000 -1.20000 AFIX 65 C43 1 0.374851 0.632565 0.627747 11.00000 0.06938 0.08705 = 0.04602 0.02645 0.01493 0.01139 C80 1 0.446612 0.608715 0.671227 11.00000 0.06335 0.07867 = 0.05109 0.03121 0.01545 0.00420 C25 1 0.481172 0.638826 0.760447 11.00000 0.07068 0.08035 = 0.05080 0.03100 0.01474 0.00412 AFIX 43 H25 2 0.530218 0.622526 0.790163 11.00000 -1.20000 AFIX 65 C82 1 0.443972 0.692787 0.806189 11.00000 0.08096 0.09146 = 0.05118 0.03500 0.01857 0.01457 AFIX 66 C17 1 0.227239 0.485910 0.157965 11.00000 0.07776 0.05826 = 0.05648 0.02234 0.02868 0.01324 C20 1 0.276815 0.524007 0.245308 11.00000 0.07313 0.05817 = 0.05663 0.02321 0.03010 0.01639 C22 1 0.320391 0.479004 0.290390 11.00000 0.12318 0.06271 = 0.06155 0.02297 0.02387 0.03273 AFIX 43 H22 2 0.354274 0.505042 0.350085 11.00000 -1.20000 AFIX 65 C27 1 0.314391 0.395904 0.248129 11.00000 0.10631 0.06011 = 0.06704 0.02464 0.04056 0.02822 AFIX 43 H27 2 0.344173 0.365146 0.278941 11.00000 -1.20000 AFIX 65 C24 1 0.264815 0.357805 0.160787 11.00000 0.09641 0.05953 = 0.06509 0.02576 0.04191 0.01806 C23 1 0.221239 0.402808 0.115704 11.00000 0.12893 0.05885 = 0.06382 0.01986 0.02957 0.02221 AFIX 43 H23 2 0.187356 0.376769 0.056009 11.00000 -1.20000 AFIX 66 C28 1 0.187104 0.783539 0.800674 11.00000 0.08941 0.11232 = 0.04379 0.01391 0.02338 0.00327 C89 1 0.133213 0.709692 0.752776 11.00000 0.08127 0.10898 = 0.03994 0.02070 0.01779 0.00960 AFIX 43 H89 2 0.117106 0.681018 0.780939 11.00000 -1.20000 AFIX 65 C49 1 0.102888 0.677801 0.663669 11.00000 0.06907 0.09346 = 0.04121 0.02172 0.01735 0.01484 C91 1 0.126455 0.719755 0.622460 11.00000 0.06881 0.08940 = 0.03722 0.01809 0.01536 0.01405 C12 1 0.180346 0.793602 0.670358 11.00000 0.07948 0.09445 = 0.04220 0.01312 0.02038 0.00647 AFIX 43 H12 2 0.196452 0.822276 0.642194 11.00000 -1.20000 AFIX 65 C93 1 0.210671 0.825495 0.759465 11.00000 0.08697 0.10996 = 0.04054 0.01098 0.02037 0.00219 AFIX 43 H93 2 0.247503 0.875966 0.792201 11.00000 -1.20000 AFIX 66 C32 1 0.218467 0.970626 0.622881 11.00000 0.08822 0.06497 = 0.03783 0.01264 0.01706 0.00933 C60 1 0.173780 1.019872 0.662393 11.00000 0.09153 0.06047 = 0.04094 0.01544 0.02107 0.01036 C8 1 0.205276 1.056546 0.751466 11.00000 0.10403 0.06051 = 0.04021 0.01568 0.02113 0.01302 AFIX 43 H8 2 0.174734 1.090203 0.778471 11.00000 -1.20000 AFIX 65 C62 1 0.281460 1.043974 0.801027 11.00000 0.10855 0.06418 = 0.04218 0.00965 0.01459 0.01693 C34 1 0.326148 0.994728 0.761516 11.00000 0.10647 0.06814 = 0.03930 0.00747 0.01100 0.01657 AFIX 43 H34 2 0.378216 0.986136 0.795389 11.00000 -1.20000 AFIX 65 C64 1 0.294653 0.958054 0.672444 11.00000 0.09343 0.06794 = 0.04061 0.00818 0.01227 0.01340 AFIX 43 H64 2 0.325195 0.924397 0.645440 11.00000 -1.20000 AFIX 66 C38 1 0.542860 0.953456 0.804533 11.00000 0.06089 0.10829 = 0.04983 0.02701 0.00630 0.01278 C72 1 0.487400 0.881012 0.765988 11.00000 0.07263 0.11375 = 0.04391 0.02648 0.00763 0.00663 AFIX 43 H72 2 0.475430 0.857589 0.800480 11.00000 -1.20000 AFIX 65 C21 1 0.449452 0.842840 0.676978 11.00000 0.07341 0.10391 = 0.04519 0.02703 0.00891 0.00499 AFIX 43 H21 2 0.411548 0.793328 0.650635 11.00000 -1.20000 AFIX 65 C74 1 0.466965 0.877112 0.626512 11.00000 0.07126 0.09380 = 0.04265 0.02211 0.01049 0.00868 C41 1 0.522425 0.949556 0.665055 11.00000 0.06659 0.09213 = 0.05016 0.02252 0.01079 0.01030 C76 1 0.560373 0.987729 0.754065 11.00000 0.06445 0.09917 = 0.04904 0.02116 0.01011 0.01349 AFIX 43 H76 2 0.598278 1.037241 0.780407 11.00000 -1.20000 AFIX 66 C51 1 -0.116610 0.477089 0.118986 11.00000 0.05111 0.09027 = 0.06859 0.00964 0.01542 0.01097 AFIX 43 H51 2 -0.145290 0.460134 0.058538 11.00000 -1.20000 AFIX 65 C95 1 -0.159398 0.475024 0.168310 11.00000 0.05317 0.08155 = 0.07011 0.00622 0.01857 0.01003 C29 1 -0.117436 0.499832 0.256755 11.00000 0.05152 0.08162 = 0.07174 0.00735 0.01842 -0.00488 AFIX 43 H29 2 -0.146680 0.498420 0.290465 11.00000 -1.20000 AFIX 65 C96 1 -0.032684 0.526704 0.295877 11.00000 0.05273 0.07607 = 0.06407 0.01425 0.01805 -0.00331 AFIX 43 H96 2 -0.004005 0.543659 0.356325 11.00000 -1.20000 AFIX 65 C53 1 0.010105 0.528769 0.246554 11.00000 0.05036 0.05874 = 0.06302 0.01785 0.01677 0.00654 C97 1 -0.031856 0.503962 0.158109 11.00000 0.05218 0.07785 = 0.06276 0.01863 0.01546 0.01367 AFIX 66 C90 1 0.281859 0.787195 0.242272 11.00000 0.06448 0.06950 = 0.05990 0.03125 0.03010 0.01928 C92 1 0.253201 0.746245 0.153803 11.00000 0.07083 0.08390 = 0.05982 0.03061 0.03165 0.02334 C94 1 0.307459 0.739270 0.114323 11.00000 0.07847 0.10141 = 0.06995 0.03957 0.04174 0.03042 AFIX 43 H94 2 0.287872 0.711281 0.053858 11.00000 -1.20000 AFIX 65 C19 1 0.390376 0.773245 0.163313 11.00000 0.07619 0.10050 = 0.07714 0.04863 0.03940 0.02967 C7 1 0.419035 0.814196 0.251782 11.00000 0.07146 0.09866 = 0.07787 0.04974 0.04048 0.02253 AFIX 43 H7 2 0.475704 0.837417 0.285264 11.00000 -1.20000 AFIX 65 C26 1 0.364777 0.821172 0.291263 11.00000 0.06481 0.09129 = 0.06580 0.03734 0.03007 0.01352 AFIX 43 H26 2 0.384364 0.849160 0.351728 11.00000 -1.20000 AFIX 0 PART 3 CL12 5 0.311211 1.081741 0.918036 10.59000 0.16161 0.09633 = 0.05180 0.01447 0.02278 0.02757 PART 4 BR1 4 0.311211 1.081741 0.918036 10.41000 0.16161 0.09633 = 0.05180 0.01447 0.02278 0.02757 PART 5 CL8 5 0.582956 1.004816 0.921915 10.53000 0.12680 0.16172 = 0.05116 0.02394 0.01062 -0.01113 PART 6 BR4 4 0.582956 1.004816 0.921915 10.47000 0.12680 0.16172 = 0.05116 0.02394 0.01062 -0.01113 PART 7 CL3 5 0.492036 0.736305 0.921180 10.59000 0.13309 0.17963 = 0.04201 0.03163 0.01371 0.07113 PART 8 BR6 4 0.492036 0.736305 0.921180 10.41000 0.13309 0.17963 = 0.04201 0.03163 0.01371 0.07113 PART 9 CL1 5 0.237467 0.811927 0.917327 10.55000 0.11464 0.15838 = 0.05058 0.01835 0.02817 0.01596 PART 10 BR7 4 0.237467 0.811927 0.917327 10.45000 0.11464 0.15838 = 0.05058 0.01835 0.02817 0.01596 PART 11 CL5 5 -0.264272 0.425842 0.117903 10.46000 0.07852 0.17527 = 0.12045 0.01027 0.02784 -0.01005 PART 12 BR2 4 -0.264272 0.425842 0.117903 10.54000 0.07852 0.17527 = 0.12045 0.01027 0.02784 -0.01005 PART 13 CL16 5 -0.072018 0.953980 0.095392 10.47000 0.19293 0.11087 = 0.10942 0.06232 0.03432 0.05338 PART 14 BR5 4 -0.072018 0.953980 0.095392 10.53000 0.19293 0.11087 = 0.10942 0.06232 0.03432 0.05338 PART 15 CL14 5 0.445676 0.771082 0.098608 10.67000 0.10897 0.21966 = 0.11563 0.08478 0.07571 0.04142 PART 16 BR3 4 0.445676 0.771082 0.098608 10.33000 0.10897 0.21966 = 0.11563 0.08478 0.07571 0.04142 PART 17 CL10 5 0.269151 0.253705 0.102314 10.45000 0.17331 0.05913 = 0.08414 0.02303 0.05983 0.03680 PART 18 BR8 4 0.269151 0.253705 0.102314 10.55000 0.17331 0.05913 = 0.08414 0.02303 0.05983 0.03680 PART 0 P1 6 0.342053 0.337781 0.725013 11.00000 0.04928 0.06107 = 0.06023 0.02272 0.02230 0.01197 AFIX 66 C1 1 0.343532 0.170397 0.663113 11.00000 0.05783 0.06825 = 0.07156 0.02488 0.02563 0.01224 AFIX 43 H1 2 0.323626 0.168226 0.703954 11.00000 -1.20000 AFIX 65 C4 1 0.358432 0.244070 0.656964 11.00000 0.05223 0.06779 = 0.06601 0.02304 0.02186 0.01180 C6 1 0.387558 0.247247 0.597208 11.00000 0.05861 0.06849 = 0.06866 0.02262 0.02603 0.01101 AFIX 43 H6 2 0.397742 0.297600 0.593006 11.00000 -1.20000 AFIX 65 C9 1 0.401784 0.176751 0.543601 11.00000 0.06128 0.06987 = 0.07164 0.02108 0.02742 0.01190 AFIX 43 H9 2 0.421691 0.178923 0.502760 11.00000 -1.20000 AFIX 65 C11 1 0.386884 0.103077 0.549749 11.00000 0.06367 0.07016 = 0.07467 0.02224 0.02815 0.01153 AFIX 43 H11 2 0.396607 0.054896 0.513110 11.00000 -1.20000 AFIX 65 C13 1 0.357758 0.099899 0.609504 11.00000 0.06233 0.06918 = 0.07518 0.02356 0.02790 0.01325 AFIX 43 H13 2 0.347575 0.049546 0.613706 11.00000 -1.20000 AFIX 66 C44 1 0.201554 0.330818 0.592206 11.00000 0.05524 0.07118 = 0.06443 0.02609 0.02960 0.01536 AFIX 43 H44 2 0.190283 0.276073 0.585511 11.00000 -1.20000 AFIX 65 C46 1 0.144620 0.361105 0.538190 11.00000 0.05524 0.07426 = 0.06437 0.02760 0.03120 0.01729 AFIX 43 H46 2 0.094436 0.327060 0.494579 11.00000 -1.20000 AFIX 65 C48 1 0.161112 0.441205 0.547985 11.00000 0.06088 0.07482 = 0.06777 0.02900 0.03232 0.01738 AFIX 43 H48 2 0.122200 0.461904 0.511068 11.00000 -1.20000 AFIX 65 C50 1 0.234540 0.491018 0.611796 11.00000 0.06086 0.07384 = 0.07048 0.02913 0.03116 0.01755 AFIX 43 H50 2 0.245811 0.545763 0.618490 11.00000 -1.20000 AFIX 65 C52 1 0.291475 0.460732 0.665812 11.00000 0.05783 0.07077 = 0.06662 0.02611 0.03230 0.01642 AFIX 43 H52 2 0.341659 0.494778 0.709424 11.00000 -1.20000 AFIX 65 C14 1 0.274983 0.380633 0.656018 11.00000 0.05516 0.07048 = 0.06525 0.02560 0.02890 0.01542 AFIX 66 C45 1 0.511163 0.382055 0.786633 11.00000 0.05749 0.08490 = 0.08300 0.00914 0.02642 0.00774 AFIX 43 H45 2 0.509952 0.333135 0.742403 11.00000 -1.20000 AFIX 65 C84 1 0.438512 0.401515 0.794607 11.00000 0.05683 0.06995 = 0.06802 0.02334 0.02353 0.01031 C5 1 0.440284 0.473094 0.859322 11.00000 0.06005 0.07618 = 0.07603 0.01603 0.02610 0.00873 AFIX 43 H5 2 0.390630 0.486394 0.864772 11.00000 -1.20000 AFIX 65 C86 1 0.514708 0.525213 0.916064 11.00000 0.06129 0.08054 = 0.08015 0.01303 0.02615 0.00639 AFIX 43 H86 2 0.515919 0.574134 0.960294 11.00000 -1.20000 AFIX 65 C47 1 0.587360 0.505754 0.908091 11.00000 0.06115 0.08962 = 0.08662 0.00663 0.02698 0.00569 AFIX 43 H47 2 0.638225 0.541375 0.946872 11.00000 -1.20000 AFIX 65 C88 1 0.585589 0.434176 0.843376 11.00000 0.05873 0.09299 = 0.09137 0.00238 0.02762 0.00429 AFIX 43 H88 2 0.635243 0.420876 0.837927 11.00000 -1.20000 AFIX 66 C67 1 0.179814 0.310357 0.825064 11.00000 0.05717 0.09336 = 0.06343 0.02802 0.02154 0.00813 AFIX 43 H67 2 0.123704 0.314828 0.813618 11.00000 -1.20000 AFIX 65 C69 1 0.226135 0.286907 0.891244 11.00000 0.05671 0.09100 = 0.06429 0.02806 0.01851 0.00363 AFIX 43 H69 2 0.201682 0.275350 0.925030 11.00000 -1.20000 AFIX 65 C71 1 0.308233 0.280366 0.907992 11.00000 0.05690 0.08648 = 0.06796 0.02970 0.01899 0.00295 AFIX 43 H71 2 0.339891 0.264339 0.953223 11.00000 -1.20000 AFIX 65 C73 1 0.344012 0.297276 0.858559 11.00000 0.05671 0.07818 = 0.06826 0.02815 0.02021 0.00601 AFIX 43 H73 2 0.400122 0.292806 0.870005 11.00000 -1.20000 AFIX 65 C75 1 0.297692 0.320727 0.792379 11.00000 0.05628 0.07040 = 0.06386 0.02267 0.02221 0.00856 C77 1 0.215594 0.327268 0.775631 11.00000 0.05684 0.08371 = 0.06368 0.02615 0.02263 0.01111 AFIX 43 H77 2 0.183937 0.343295 0.730399 11.00000 -1.20000 AFIX 0 P2 6 0.167691 1.169503 1.276076 11.00000 0.06472 0.05300 = 0.05490 0.02190 0.02161 0.00706 AFIX 66 C18 1 0.198319 1.070486 1.138902 11.00000 0.07960 0.06195 = 0.06182 0.02508 0.02833 0.01097 AFIX 43 H18 2 0.198788 1.116688 1.124684 11.00000 -1.20000 AFIX 65 C66 1 0.214738 0.998405 1.090158 11.00000 0.08069 0.06392 = 0.06036 0.02454 0.02635 0.01335 AFIX 43 H66 2 0.226429 0.995343 1.042626 11.00000 -1.20000 AFIX 65 C36 1 0.214052 0.930804 1.110960 11.00000 0.08576 0.06331 = 0.06009 0.02407 0.02672 0.01263 AFIX 43 H36 2 0.225274 0.881540 1.077645 11.00000 -1.20000 AFIX 65 C68 1 0.196948 0.935283 1.180506 11.00000 0.08977 0.06089 = 0.06084 0.02340 0.02842 0.01188 AFIX 43 H68 2 0.196479 0.889080 1.194723 11.00000 -1.20000 AFIX 65 C2 1 0.180529 1.007363 1.229251 11.00000 0.08409 0.05915 = 0.06045 0.02352 0.02765 0.00907 AFIX 43 H2 2 0.168838 1.010424 1.276783 11.00000 -1.20000 AFIX 65 C70 1 0.181214 1.074965 1.208450 11.00000 0.07197 0.05936 = 0.05949 0.02337 0.02395 0.00798 AFIX 66 C31 1 0.264074 1.236074 1.345425 11.00000 0.07123 0.05999 = 0.05969 0.02593 0.02258 0.00777 C33 1 0.335141 1.219360 1.332394 11.00000 0.07160 0.06428 = 0.06022 0.02847 0.02295 0.00947 AFIX 43 H33 2 0.333772 1.169876 1.288750 11.00000 -1.20000 AFIX 65 C35 1 0.408213 1.275048 1.383220 11.00000 0.07280 0.06931 = 0.06631 0.02454 0.02453 0.00633 AFIX 43 H35 2 0.456784 1.263625 1.374314 11.00000 -1.20000 AFIX 65 C37 1 0.410218 1.347452 1.447078 11.00000 0.07272 0.07065 = 0.06822 0.02295 0.02491 0.00558 AFIX 43 H37 2 0.460159 1.385512 1.481816 11.00000 -1.20000 AFIX 65 C39 1 0.339151 1.364167 1.460110 11.00000 0.07232 0.06512 = 0.06579 0.02210 0.02401 0.00428 AFIX 43 H39 2 0.340521 1.413651 1.503754 11.00000 -1.20000 AFIX 65 C42 1 0.266079 1.308479 1.409284 11.00000 0.07132 0.06174 = 0.06219 0.02413 0.02340 0.00661 AFIX 43 H42 2 0.217508 1.319903 1.418191 11.00000 -1.20000 AFIX 66 C55 1 0.123031 1.152693 1.343459 11.00000 0.07343 0.05618 = 0.06221 0.02163 0.02595 0.00805 C57 1 0.171729 1.128745 1.408330 11.00000 0.07427 0.05581 = 0.06223 0.02120 0.02668 0.00889 AFIX 43 H57 2 0.227474 1.124358 1.417620 11.00000 -1.20000 AFIX 65 C59 1 0.138862 1.111215 1.459608 11.00000 0.07792 0.05644 = 0.06381 0.02114 0.02937 0.00873 AFIX 43 H59 2 0.172145 1.094847 1.503945 11.00000 -1.20000 AFIX 65 C61 1 0.057298 1.117633 1.446016 11.00000 0.07827 0.05997 = 0.06888 0.02253 0.03095 0.00929 AFIX 43 H61 2 0.034835 1.105653 1.481063 11.00000 -1.20000 AFIX 65 C63 1 0.008599 1.141582 1.381145 11.00000 0.07775 0.05997 = 0.06951 0.02302 0.03060 0.00883 AFIX 43 H63 2 -0.047146 1.145968 1.371856 11.00000 -1.20000 AFIX 65 C65 1 0.041465 1.159112 1.329867 11.00000 0.07366 0.05651 = 0.06645 0.02126 0.02722 0.00830 AFIX 43 H65 2 0.008182 1.175479 1.285530 11.00000 -1.20000 AFIX 66 C79 1 0.029373 1.163899 1.136924 11.00000 0.08148 0.06363 = 0.07046 0.02621 0.01467 0.00557 AFIX 43 H79 2 0.017523 1.108105 1.126441 11.00000 -1.20000 AFIX 65 C81 1 0.100252 1.212992 1.206275 11.00000 0.07347 0.06065 = 0.06171 0.02420 0.02256 0.00846 C83 1 0.117591 1.294626 1.221612 11.00000 0.07940 0.06131 = 0.06260 0.02512 0.01987 0.00719 AFIX 43 H83 2 0.166034 1.328179 1.269011 11.00000 -1.20000 AFIX 65 C85 1 0.064050 1.327168 1.167597 11.00000 0.08311 0.06350 = 0.06304 0.02564 0.01935 0.00939 AFIX 43 H85 2 0.075901 1.382961 1.178080 11.00000 -1.20000 AFIX 65 C87 1 -0.006829 1.278075 1.098245 11.00000 0.08450 0.06502 = 0.06565 0.02530 0.01718 0.00890 AFIX 43 H87 2 -0.043422 1.300316 1.061329 11.00000 -1.20000 AFIX 65 C40 1 -0.024169 1.196441 1.082907 11.00000 0.08473 0.06585 = 0.07110 0.02690 0.01404 0.00738 AFIX 43 H40 2 -0.072612 1.162889 1.035508 11.00000 -1.20000 AFIX 0 HKLF 5 REM 5_a.res in P-1 REM wR2 = 0.2635, GooF = S = 1.058, Restrained GooF = 1.061 for all data REM R1 = 0.0994 for 12676 Fo > 4sig(Fo) and 0.1436 for all 17189 data REM 952 parameters refined using 1658 restraints END WGHT 0.0950 115.3213 REM Highest difference peak 4.858, deepest hole -1.723, 1-sigma level 0.233 Q1 1 0.1009 0.7336 0.4665 11.00000 0.05 4.86 Q2 1 0.2241 0.8605 0.4611 11.00000 0.05 4.04 Q3 1 0.2386 0.6067 0.4636 11.00000 0.05 3.94 Q4 1 0.3602 0.7433 0.4601 11.00000 0.05 3.51 Q5 1 0.1180 0.6353 0.5192 11.00000 0.05 2.69 Q6 1 0.3953 0.8826 0.5148 11.00000 0.05 2.66 Q7 1 0.1356 0.8970 0.5187 11.00000 0.05 2.63 Q8 1 0.3800 0.6180 0.5200 11.00000 0.05 2.39 Q9 1 0.1564 0.6459 0.3036 11.00000 0.05 1.90 Q10 1 0.1840 0.6881 0.2758 11.00000 0.05 1.89 Q11 1 0.2355 0.7390 0.4604 11.00000 0.05 1.85 Q12 1 -0.0360 0.6073 0.1007 11.00000 0.05 1.82 Q13 1 -0.0009 0.6044 0.2821 11.00000 0.05 1.78 Q14 1 0.4817 0.8020 0.1420 11.00000 0.05 1.66 Q15 1 -0.2588 0.4552 0.0804 11.00000 0.05 1.48 Q16 1 0.3245 0.7347 0.2878 11.00000 0.05 1.47 Q17 1 0.0746 0.4795 0.1006 11.00000 0.05 1.47 Q18 1 0.0971 0.8401 0.2841 11.00000 0.05 1.45 Q19 1 0.2146 0.5972 0.1031 11.00000 0.05 1.44 Q20 1 0.2217 0.5022 0.2796 11.00000 0.05 1.42 ; _shelx_res_checksum 7519 _shelx_hkl_file ; 2 0 0 1769.00 34.2461 2 3 0 0 483.432 7.60640 2 4 0 0 106.870 2.34158 -1 -4 0 3 106.870 2.34158 2 5 0 0 179.854 3.39911 -1 -5 0 4 179.854 3.39911 2 6 0 0 1097.03 34.8428 -1 -6 0 5 1097.03 34.8428 2 7 0 0 157.570 3.77551 2 8 0 0 130.347 4.57942 -1 -8 0 6 130.347 4.57942 2 9 0 0 59.7359 2.31039 -1 -9 0 7 59.7359 2.31039 2 10 0 0 62.1158 2.57431 -1 -10 0 8 62.1158 2.57431 2 11 0 0 273.446 6.65037 -1 -11 0 9 273.446 6.65037 2 12 0 0 67.5289 3.28011 2 13 0 0 329.747 9.90312 -1 -13 0 10 329.747 9.90312 2 14 0 0 54.8350 2.83699 -1 -14 0 11 54.8350 2.83699 2 15 0 0 30.6152 2.87010 -1 -15 0 12 30.6152 2.87010 2 16 0 0 84.6932 6.77378 -1 -16 0 13 84.6932 6.77378 2 17 0 0 102.839 8.20123 -1 -17 0 13 102.839 8.20123 2 18 0 0 48.4459 5.45857 -1 -18 0 14 48.4459 5.45857 2 19 0 0 -1.5824 4.15032 -1 -19 0 15 -1.5824 4.15032 2 20 0 0 -6.2989 7.46017 -1 -20 0 16 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-1 3 -0.0323 0.0163 17 -1 4 -0.1094 0.0593 17 0 0 1.0858 0.0378 17 0 1 0.3924 -0.0394 17 0 2 0.3310 0.1095 17 0 3 -1.0659 -0.0722 17 0 4 0.7255 0.0144 17 1 0 1.2902 0.0685 17 1 1 -1.0002 -0.0400 17 1 2 -0.0887 0.0238 17 1 3 -0.2023 -0.0018 17 2 0 -0.0757 0.0267 17 2 1 0.3848 -0.0179 17 2 2 -1.9733 -0.0377 17 2 3 0.5995 -0.0084 17 3 0 -1.8371 0.0133 17 3 1 0.6777 -0.0355 17 3 2 -0.6139 -0.0467 17 4 0 -0.9662 -0.0316 17 4 1 -0.0778 -0.0243 17 4 2 -0.3142 -0.0363 17 5 0 -1.3502 -0.0101 17 5 1 0.9246 -0.0571 17 6 0 -0.9435 0.0114 18 -10 0 0.6793 0.1271 18 -10 1 0.9660 -0.0610 18 -9 0 0.2843 0.0845 18 -9 1 1.3163 0.0583 18 -8 0 0.6031 -0.0968 18 -8 1 0.8287 0.1742 18 -8 2 -0.5769 -0.1289 18 -7 0 -1.2404 -0.0610 18 -7 1 2.5268 -0.0462 18 -7 2 -2.4541 0.1116 18 -7 3 0.6280 -0.1369 18 -6 0 -2.1697 0.0312 18 -6 1 1.5739 -0.0253 18 -6 2 -0.7468 -0.0679 18 -6 3 -1.4121 0.1424 18 -5 0 0.1704 -0.0266 18 -5 1 -0.7364 0.0834 18 -5 2 -0.4170 -0.0267 18 -5 3 -0.2864 -0.0418 18 -4 0 -0.1362 0.0082 18 -4 1 0.1521 -0.0049 18 -4 2 -1.8715 0.0802 18 -4 3 0.2720 -0.0440 18 -3 0 -1.5521 -0.0154 18 -3 1 -0.0358 0.0767 18 -3 2 -1.3352 -0.0821 18 -3 3 0.1050 0.0531 18 -2 0 -2.1832 -0.0599 18 -2 1 0.1835 0.0445 18 -2 2 -1.4442 -0.0134 18 -2 3 0.5239 -0.1131 18 -1 0 -2.2838 -0.0164 18 -1 1 -0.1197 -0.0490 18 -1 2 0.3483 0.0047 18 0 0 0.0330 -0.0625 18 0 1 -0.8203 0.0053 18 0 2 0.6318 -0.0280 18 1 0 0.6319 -0.0413 18 1 1 0.8470 -0.0341 18 1 2 -0.3958 0.0735 18 2 0 0.8896 0.0084 18 2 1 0.6100 0.0024 18 3 0 0.9742 -0.0411 18 3 1 0.8130 0.0809 18 4 0 -0.1160 0.0141 19 -8 0 0.0806 -0.0105 19 -7 0 0.3431 -0.0008 19 -6 0 1.4821 0.0549 19 -6 1 0.0892 -0.0791 19 -5 0 1.0033 0.0946 19 -5 1 0.3948 -0.0753 19 -4 0 1.9904 -0.0588 19 -4 1 -0.2885 0.0805 19 -3 0 0.9836 -0.0369 19 -3 1 1.5741 -0.0390 19 -2 0 0.0579 0.0326 19 -2 1 0.9830 0.0307 19 -1 0 1.2170 -0.0383 19 0 0 0.6374 0.0364 19 1 0 0.5880 0.0405 0 0 0 0.0 0.0 ; _shelx_fab_checksum 24047 _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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pt Pt 0.16602(6) 0.67352(6) 0.29033(4) 0.04207(18) Uani 1 1 d . . . . . Ag1 Ag 0.27364(16) 0.85392(13) 0.45699(14) 0.0728(6) Uani 1 1 d . . . . . Ag2 Ag 0.11567(14) 0.77980(15) 0.45457(14) 0.0736(6) Uani 1 1 d . . . . . Ag3 Ag 0.34883(12) 0.69722(15) 0.45850(13) 0.0692(6) Uani 1 1 d . . . . . Ag4 Ag 0.19011(14) 0.62056(13) 0.45680(13) 0.0647(5) Uani 1 1 d . . . . . Cl2 Cl 0.0357(10) 0.5935(11) 0.6057(9) 0.094(5) Uani 0.55 1 d . . P . . Cl4 Cl 0.1853(15) 0.5372(11) 0.0939(11) 0.100(6) Uani 0.45 1 d . . P . . Cl7 Cl 0.4853(9) 0.5341(10) 0.6202(9) 0.094(4) Uani 0.59 1 d . . P . . Cl9 Cl 0.0105(8) 0.4890(11) 0.0887(9) 0.077(4) Uani 0.46 1 d . . P . . Cl11 Cl -0.0207(10) 0.6650(9) 0.0861(9) 0.073(4) Uani 0.47 1 d . . P . . Cl13 Cl 0.0925(8) 1.0493(8) 0.6064(7) 0.078(3) Uani 0.59 1 d . . P . . Cl15 Cl 0.1572(8) 0.7044(10) 0.0908(8) 0.107(5) Uani 0.67 1 d . . P . . Cl17 Cl 0.5545(11) 0.9917(10) 0.6136(9) 0.089(5) Uani 0.53 1 d . . P . . S1 S 0.0840(5) 0.6819(5) 0.5079(4) 0.0713(17) Uani 1 1 d . . . . . S2 S 0.2108(4) 0.7996(3) 0.2939(4) 0.0473(11) Uani 1 1 d . U . . . S3 S 0.3297(5) 0.5892(5) 0.5113(5) 0.0765(17) Uani 1 1 d . U . . . S4 S 0.1787(5) 0.9250(5) 0.5077(5) 0.0740(17) Uani 1 1 d . U . . . S5 S 0.0425(4) 0.7148(4) 0.2913(4) 0.0520(12) Uani 1 1 d . U . . . S6 S 0.4208(5) 0.8354(5) 0.5122(5) 0.0751(18) Uani 1 1 d . . . . . S7 S 0.2917(3) 0.6364(3) 0.2951(4) 0.0451(11) Uani 1 1 d . . . . . S8 S 0.1257(3) 0.5513(3) 0.2925(4) 0.0452(11) Uani 1 1 d . U . . . C3 C 0.0196(10) 0.7876(8) 0.2378(9) 0.058(3) Uani 1 1 d G U . . . C54 C -0.0078(11) 0.7600(7) 0.1491(9) 0.063(3) Uani 1 1 d G U . . . C30 C -0.0309(11) 0.8139(10) 0.1085(7) 0.067(3) Uani 1 1 d G U . . . H30 H -0.049618 0.795053 0.047943 0.080 Uiso 1 1 calc R U . . . C56 C -0.0267(11) 0.8953(9) 0.1566(10) 0.065(3) Uani 1 1 d G U . . . C15 C 0.0007(10) 0.9228(7) 0.2453(9) 0.064(3) Uani 1 1 d G U . . . H15 H 0.003630 0.978409 0.278162 0.077 Uiso 1 1 calc R U . . . C58 C 0.0238(10) 0.8689(9) 0.2859(7) 0.064(3) Uani 1 1 d G U . . . H58 H 0.042526 0.887766 0.346496 0.076 Uiso 1 1 calc R U . . . C10 C 0.3722(10) 0.7166(10) 0.7627(9) 0.076(4) Uani 1 1 d G U . . . H10 H 0.346783 0.753518 0.793970 0.091 Uiso 1 1 calc R U . . . C78 C 0.3376(8) 0.6865(11) 0.6735(9) 0.070(4) Uani 1 1 d G U . . . H78 H 0.288604 0.702826 0.643771 0.084 Uiso 1 1 calc R U . . . C43 C 0.3749(10) 0.6326(11) 0.6277(7) 0.070(3) Uani 1 1 d G U . . . C80 C 0.4466(10) 0.6087(10) 0.6712(10) 0.065(3) Uani 1 1 d G U . . . C25 C 0.4812(8) 0.6388(11) 0.7604(10) 0.069(4) Uani 1 1 d G U . . . H25 H 0.530218 0.622526 0.790163 0.083 Uiso 1 1 calc R U . . . C82 C 0.4440(11) 0.6928(11) 0.8062(7) 0.075(4) Uani 1 1 d G U . . . C17 C 0.2272(11) 0.4859(9) 0.1580(9) 0.064(5) Uani 1 1 d G . . . . C20 C 0.2768(11) 0.5240(7) 0.2453(10) 0.061(4) Uani 1 1 d G . . . . C22 C 0.3204(11) 0.4790(9) 0.2904(8) 0.087(8) Uani 1 1 d G . . . . H22 H 0.354274 0.505042 0.350085 0.105 Uiso 1 1 calc R U . . . C27 C 0.3144(12) 0.3959(9) 0.2481(10) 0.076(6) Uani 1 1 d G . . . . H27 H 0.344173 0.365146 0.278941 0.091 Uiso 1 1 calc R U . . . C24 C 0.2648(12) 0.3578(7) 0.1608(10) 0.070(5) Uani 1 1 d G . . . . C23 C 0.2212(12) 0.4028(9) 0.1157(8) 0.088(7) Uani 1 1 d G . . . . H23 H 0.187356 0.376769 0.056009 0.106 Uiso 1 1 calc R U . . . C28 C 0.1871(13) 0.7835(12) 0.8007(8) 0.088(4) Uani 1 1 d G U . . . C89 C 0.1332(12) 0.7097(11) 0.7528(11) 0.082(4) Uani 1 1 d G U . D . H89 H 0.117106 0.681018 0.780939 0.098 Uiso 1 1 calc R U . . . C49 C 0.1029(10) 0.6778(9) 0.6637(11) 0.071(4) Uani 1 1 d G U . D . C91 C 0.1265(11) 0.7198(11) 0.6225(8) 0.069(4) Uani 1 1 d G U . D . C12 C 0.1803(11) 0.7936(11) 0.6704(11) 0.078(4) Uani 1 1 d G U . D . H12 H 0.196452 0.822276 0.642194 0.093 Uiso 1 1 calc R U . . . C93 C 0.2107(11) 0.8255(10) 0.7595(10) 0.087(4) Uani 1 1 d G U . D . H93 H 0.247503 0.875966 0.792201 0.104 Uiso 1 1 calc R U . . . C32 C 0.2185(11) 0.9706(11) 0.6229(7) 0.069(3) Uani 1 1 d G U . . . C60 C 0.1738(9) 1.0199(10) 0.6624(9) 0.068(4) Uani 1 1 d G U . . . C8 C 0.2053(10) 1.0565(10) 0.7515(10) 0.072(4) Uani 1 1 d G U . . . H8 H 0.174734 1.090203 0.778471 0.087 Uiso 1 1 calc R U . . . C62 C 0.2815(11) 1.0440(11) 0.8010(7) 0.080(4) Uani 1 1 d G U . . . C34 C 0.3261(9) 0.9947(11) 0.7615(9) 0.081(4) Uani 1 1 d G U . . . H34 H 0.378216 0.986136 0.795389 0.098 Uiso 1 1 calc R U . . . C64 C 0.2947(10) 0.9581(10) 0.6724(10) 0.076(4) Uani 1 1 d G U . . . H64 H 0.325195 0.924397 0.645440 0.091 Uiso 1 1 calc R U . . . C38 C 0.5429(11) 0.9535(11) 0.8045(8) 0.079(4) Uani 1 1 d G U . . . C72 C 0.4874(11) 0.8810(11) 0.7660(10) 0.083(4) Uani 1 1 d G U . B . H72 H 0.475430 0.857589 0.800480 0.100 Uiso 1 1 calc R U . . . C21 C 0.4495(10) 0.8428(10) 0.6770(10) 0.080(4) Uani 1 1 d G U . B . H21 H 0.411548 0.793328 0.650635 0.096 Uiso 1 1 calc R U . . . C74 C 0.4670(12) 0.8771(12) 0.6265(8) 0.075(4) Uani 1 1 d G U . B . C41 C 0.5224(11) 0.9496(12) 0.6651(11) 0.076(4) Uani 1 1 d G U . B . C76 C 0.5604(10) 0.9877(9) 0.7541(12) 0.077(4) Uani 1 1 d G U . B . H76 H 0.598278 1.037241 0.780407 0.093 Uiso 1 1 calc R U . . . C51 C -0.1166(9) 0.4771(12) 0.1190(8) 0.079(4) Uani 1 1 d G U . . . H51 H -0.145290 0.460134 0.058538 0.095 Uiso 1 1 calc R U . . . C95 C -0.1594(7) 0.4750(12) 0.1683(11) 0.077(4) Uani 1 1 d G U . . . C29 C -0.1174(9) 0.4998(12) 0.2568(11) 0.078(4) Uani 1 1 d G U . . . H29 H -0.146680 0.498420 0.290465 0.093 Uiso 1 1 calc R U . . . C96 C -0.0327(9) 0.5267(11) 0.2959(8) 0.070(4) Uani 1 1 d G U . . . H96 H -0.004005 0.543659 0.356325 0.084 Uiso 1 1 calc R U . . . C53 C 0.0101(7) 0.5288(11) 0.2466(10) 0.061(3) Uani 1 1 d G U . . . C97 C -0.0319(9) 0.5040(12) 0.1581(10) 0.070(4) Uani 1 1 d G U . . . C90 C 0.2819(9) 0.7872(11) 0.2423(10) 0.061(3) Uani 1 1 d G U . . . C92 C 0.2532(8) 0.7462(11) 0.1538(10) 0.069(4) Uani 1 1 d G U . . . C94 C 0.3075(10) 0.7393(11) 0.1143(8) 0.078(4) Uani 1 1 d G U . . . H94 H 0.287872 0.711281 0.053858 0.093 Uiso 1 1 calc R U . . . C19 C 0.3904(10) 0.7732(12) 0.1633(11) 0.078(4) Uani 1 1 d G U . . . C7 C 0.4190(8) 0.8142(11) 0.2518(11) 0.075(4) Uani 1 1 d G U . . . H7 H 0.475704 0.837417 0.285264 0.090 Uiso 1 1 calc R U . . . C26 C 0.3648(10) 0.8212(11) 0.2913(8) 0.071(4) Uani 1 1 d G U . . . H26 H 0.384364 0.849160 0.351728 0.085 Uiso 1 1 calc R U . . . Cl12 Cl 0.3112(4) 1.0817(4) 0.9180(3) 0.1143(19) Uani 0.59 1 d . . P A 3 Br1 Br 0.3112(4) 1.0817(4) 0.9180(3) 0.1143(19) Uani 0.41 1 d . . P A 4 Cl8 Cl 0.5830(4) 1.0048(4) 0.9219(3) 0.127(2) Uani 0.53 1 d . . P B 5 Br4 Br 0.5830(4) 1.0048(4) 0.9219(3) 0.127(2) Uani 0.47 1 d . . P B 6 Cl3 Cl 0.4920(4) 0.7363(5) 0.9212(3) 0.128(3) Uani 0.59 1 d . . P C 7 Br6 Br 0.4920(4) 0.7363(5) 0.9212(3) 0.128(3) Uani 0.41 1 d . . P C 8 Cl1 Cl 0.2375(4) 0.8119(4) 0.9173(3) 0.1165(19) Uani 0.55 1 d . . P D 9 Br7 Br 0.2375(4) 0.8119(4) 0.9173(3) 0.1165(19) Uani 0.45 1 d . . P D 10 Cl5 Cl -0.2643(3) 0.4258(5) 0.1179(4) 0.144(2) Uani 0.46 1 d . . P E 11 Br2 Br -0.2643(3) 0.4258(5) 0.1179(4) 0.144(2) Uani 0.54 1 d . . P E 12 Cl16 Cl -0.0720(5) 0.9540(4) 0.0954(4) 0.141(2) Uani 0.47 1 d . . P F 13 Br5 Br -0.0720(5) 0.9540(4) 0.0954(4) 0.141(2) Uani 0.53 1 d . . P F 14 Cl14 Cl 0.4457(4) 0.7711(6) 0.0986(5) 0.132(3) Uani 0.67 1 d . . P G 15 Br3 Br 0.4457(4) 0.7711(6) 0.0986(5) 0.132(3) Uani 0.33 1 d . . P G 16 Cl10 Cl 0.2692(4) 0.2537(3) 0.1023(3) 0.1045(16) Uani 0.45 1 d . . P H 17 Br8 Br 0.2692(4) 0.2537(3) 0.1023(3) 0.1045(16) Uani 0.55 1 d . . P H 18 P1 P 0.3421(4) 0.3378(4) 0.7250(3) 0.0572(11) Uani 1 1 d D U . . . C1 C 0.3435(10) 0.1704(10) 0.6631(10) 0.067(3) Uani 1 1 d G U . . . H1 H 0.323626 0.168226 0.703954 0.080 Uiso 1 1 calc R U . . . C4 C 0.3584(10) 0.2441(8) 0.6570(10) 0.064(2) Uani 1 1 d DG U . . . C6 C 0.3876(10) 0.2472(7) 0.5972(11) 0.067(3) Uani 1 1 d G U . . . H6 H 0.397742 0.297600 0.593006 0.080 Uiso 1 1 calc R U . . . C9 C 0.4018(11) 0.1768(10) 0.5436(10) 0.069(3) Uani 1 1 d G U . . . H9 H 0.421691 0.178923 0.502760 0.083 Uiso 1 1 calc R U . . . C11 C 0.3869(11) 0.1031(8) 0.5497(10) 0.071(3) Uani 1 1 d G U . . . H11 H 0.396607 0.054896 0.513110 0.086 Uiso 1 1 calc R U . . . C13 C 0.3578(11) 0.0999(7) 0.6095(11) 0.070(3) Uani 1 1 d G U . . . H13 H 0.347575 0.049546 0.613706 0.084 Uiso 1 1 calc R U . . . C44 C 0.2016(9) 0.3308(8) 0.5922(10) 0.062(3) Uani 1 1 d G U . . . H44 H 0.190283 0.276073 0.585511 0.074 Uiso 1 1 calc R U . . . C46 C 0.1446(7) 0.3611(9) 0.5382(9) 0.062(3) Uani 1 1 d G U . . . H46 H 0.094436 0.327060 0.494579 0.075 Uiso 1 1 calc R U . . . C48 C 0.1611(8) 0.4412(10) 0.5480(10) 0.065(4) Uani 1 1 d G U . . . H48 H 0.122200 0.461904 0.511068 0.079 Uiso 1 1 calc R U . . . C50 C 0.2345(10) 0.4910(8) 0.6118(11) 0.067(4) Uani 1 1 d G U . . . H50 H 0.245811 0.545763 0.618490 0.080 Uiso 1 1 calc R U . . . C52 C 0.2915(8) 0.4607(9) 0.6658(9) 0.063(3) Uani 1 1 d G U . . . H52 H 0.341659 0.494778 0.709424 0.076 Uiso 1 1 calc R U . . . C14 C 0.2750(8) 0.3806(10) 0.6560(9) 0.062(2) Uani 1 1 d DG U . . . C45 C 0.5112(10) 0.3821(9) 0.7866(11) 0.083(5) Uani 1 1 d G U . . . H45 H 0.509952 0.333135 0.742403 0.100 Uiso 1 1 calc R U . . . C84 C 0.4385(7) 0.4015(10) 0.7946(10) 0.067(2) Uani 1 1 d DG U . . . C5 C 0.4403(8) 0.4731(11) 0.8593(11) 0.075(4) Uani 1 1 d G U . . . H5 H 0.390630 0.486394 0.864772 0.091 Uiso 1 1 calc R U . . . C86 C 0.5147(10) 0.5252(9) 0.9161(10) 0.081(5) Uani 1 1 d G U . . . H86 H 0.515919 0.574134 0.960294 0.097 Uiso 1 1 calc R U . . . C47 C 0.5874(8) 0.5058(10) 0.9081(11) 0.089(5) Uani 1 1 d G U . . . H47 H 0.638225 0.541375 0.946872 0.106 Uiso 1 1 calc R U . . . C88 C 0.5856(7) 0.4342(11) 0.8434(12) 0.092(5) Uani 1 1 d G U . . . H88 H 0.635243 0.420876 0.837927 0.111 Uiso 1 1 calc R U . . . C67 C 0.1798(7) 0.3104(12) 0.8251(10) 0.073(3) Uani 1 1 d G U . . . H67 H 0.123704 0.314828 0.813618 0.088 Uiso 1 1 calc R U . . . C69 C 0.2261(9) 0.2869(12) 0.8912(10) 0.073(3) Uani 1 1 d G U . . . H69 H 0.201682 0.275350 0.925030 0.088 Uiso 1 1 calc R U . . . C71 C 0.3082(9) 0.2804(11) 0.9080(10) 0.073(3) Uani 1 1 d G U . . . H71 H 0.339891 0.264339 0.953223 0.087 Uiso 1 1 calc R U . . . C73 C 0.3440(7) 0.2973(11) 0.8586(11) 0.070(3) Uani 1 1 d G U . . . H73 H 0.400122 0.292806 0.870005 0.084 Uiso 1 1 calc R U . . . C75 C 0.2977(9) 0.3207(11) 0.7924(10) 0.065(2) Uani 1 1 d DG U . . . C77 C 0.2156(9) 0.3273(11) 0.7756(9) 0.070(3) Uani 1 1 d G U . . . H77 H 0.183937 0.343295 0.730399 0.083 Uiso 1 1 calc R U . . . P2 P 0.1677(4) 1.1695(4) 1.2761(3) 0.0583(12) Uani 1 1 d D U . . . C18 C 0.1983(11) 1.0705(7) 1.1389(10) 0.068(3) Uani 1 1 d G U . . . H18 H 0.198788 1.116688 1.124684 0.081 Uiso 1 1 calc R U . . . C66 C 0.2147(11) 0.9984(9) 1.0902(9) 0.069(3) Uani 1 1 d G U . . . H66 H 0.226429 0.995343 1.042626 0.083 Uiso 1 1 calc R U . . . C36 C 0.2141(11) 0.9308(7) 1.1110(10) 0.071(3) Uani 1 1 d G U . . . H36 H 0.225274 0.881540 1.077645 0.085 Uiso 1 1 calc R U . . . C68 C 0.1969(11) 0.9353(7) 1.1805(10) 0.071(3) Uani 1 1 d G U . . . H68 H 0.196479 0.889080 1.194723 0.086 Uiso 1 1 calc R U . . . C2 C 0.1805(11) 1.0074(9) 1.2293(9) 0.069(3) Uani 1 1 d G U . . . H2 H 0.168838 1.010424 1.276783 0.082 Uiso 1 1 calc R U . . . C70 C 0.1812(11) 1.0750(7) 1.2084(10) 0.065(2) Uani 1 1 d DG U . . . C31 C 0.2641(8) 1.2361(9) 1.3454(10) 0.064(2) Uani 1 1 d DG U . . . C33 C 0.3351(10) 1.2194(8) 1.3324(9) 0.065(4) Uani 1 1 d G U . . . H33 H 0.333772 1.169876 1.288750 0.079 Uiso 1 1 calc R U . . . C35 C 0.4082(8) 1.2750(10) 1.3832(11) 0.071(4) Uani 1 1 d G U . . . H35 H 0.456784 1.263625 1.374314 0.086 Uiso 1 1 calc R U . . . C37 C 0.4102(8) 1.3475(9) 1.4471(10) 0.073(4) Uani 1 1 d G U . . . H37 H 0.460159 1.385512 1.481816 0.088 Uiso 1 1 calc R U . . . C39 C 0.3392(10) 1.3642(8) 1.4601(9) 0.070(4) Uani 1 1 d G U . . . H39 H 0.340521 1.413651 1.503754 0.084 Uiso 1 1 calc R U . . . C42 C 0.2661(8) 1.3085(10) 1.4093(11) 0.066(4) Uani 1 1 d G U . . . H42 H 0.217508 1.319903 1.418191 0.080 Uiso 1 1 calc R U . . . C55 C 0.1230(10) 1.1527(11) 1.3435(10) 0.065(2) Uani 1 1 d DG U . . . C57 C 0.1717(8) 1.1287(11) 1.4083(10) 0.065(3) Uani 1 1 d G U . . . H57 H 0.227474 1.124358 1.417620 0.078 Uiso 1 1 calc R U . . . C59 C 0.1389(10) 1.1112(11) 1.4596(9) 0.067(3) Uani 1 1 d G U . . . H59 H 0.172145 1.094847 1.503945 0.080 Uiso 1 1 calc R U . . . C61 C 0.0573(10) 1.1176(11) 1.4460(10) 0.070(3) Uani 1 1 d G U . . . H61 H 0.034835 1.105653 1.481063 0.084 Uiso 1 1 calc R U . . . C63 C 0.0086(8) 1.1416(11) 1.3811(11) 0.070(3) Uani 1 1 d G U . . . H63 H -0.047146 1.145968 1.371856 0.084 Uiso 1 1 calc R U . . . C65 C 0.0415(10) 1.1591(11) 1.3299(9) 0.067(3) Uani 1 1 d G U . . . H65 H 0.008182 1.175479 1.285530 0.080 Uiso 1 1 calc R U . . . C79 C 0.0294(11) 1.1639(8) 1.1369(11) 0.077(4) Uani 1 1 d G U . . . H79 H 0.017523 1.108105 1.126441 0.093 Uiso 1 1 calc R U . . . C81 C 0.1003(10) 1.2130(10) 1.2063(10) 0.067(2) Uani 1 1 d DG U . . . C83 C 0.1176(9) 1.2946(9) 1.2216(9) 0.071(4) Uani 1 1 d G U . . . H83 H 0.166034 1.328179 1.269011 0.085 Uiso 1 1 calc R U . . . C85 C 0.0641(11) 1.3272(8) 1.1676(11) 0.073(4) Uani 1 1 d G U . . . H85 H 0.075901 1.382961 1.178080 0.088 Uiso 1 1 calc R U . . . C87 C -0.0068(10) 1.2781(10) 1.0982(10) 0.076(5) Uani 1 1 d G U . . . H87 H -0.043422 1.300316 1.061329 0.091 Uiso 1 1 calc R U . . . C40 C -0.0242(9) 1.1964(10) 1.0829(10) 0.080(5) Uani 1 1 d G U . . . H40 H -0.072612 1.162889 1.035508 0.096 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 Pt 0.0423(4) 0.0430(5) 0.0382(3) 0.0156(5) 0.0138(5) 0.0100(3) Ag1 0.0986(15) 0.0606(12) 0.0456(11) 0.0202(10) 0.0165(10) 0.0046(10) Ag2 0.0637(12) 0.0985(15) 0.0505(11) 0.0244(10) 0.0188(9) 0.0250(11) Ag3 0.0501(10) 0.1043(15) 0.0453(10) 0.0218(10) 0.0179(8) 0.0212(10) Ag4 0.0754(12) 0.0613(11) 0.0466(10) 0.0188(9) 0.0167(9) -0.0044(9) Cl2 0.096(7) 0.111(6) 0.057(6) 0.036(4) 0.010(4) 0.005(7) Cl4 0.152(15) 0.070(7) 0.062(6) 0.027(5) 0.026(6) 0.031(6) Cl7 0.081(6) 0.113(7) 0.062(5) 0.021(4) 0.012(4) 0.030(7) Cl9 0.047(5) 0.117(11) 0.056(5) 0.027(5) 0.016(4) 0.020(5) Cl11 0.094(10) 0.065(6) 0.058(5) 0.029(4) 0.023(5) 0.023(4) Cl13 0.097(5) 0.095(7) 0.055(5) 0.037(4) 0.036(4) 0.026(5) Cl15 0.072(5) 0.169(11) 0.061(5) 0.023(5) 0.028(4) 0.000(5) Cl17 0.110(9) 0.087(7) 0.048(5) 0.012(4) 0.025(5) -0.016(8) S1 0.070(3) 0.089(3) 0.045(3) 0.022(2) 0.017(2) 0.007(2) S2 0.052(2) 0.045(2) 0.042(2) 0.0188(16) 0.0149(17) 0.0117(16) S3 0.082(3) 0.087(3) 0.052(3) 0.027(2) 0.0174(19) 0.018(2) S4 0.088(3) 0.075(3) 0.046(3) 0.0166(18) 0.021(2) 0.019(2) S5 0.050(2) 0.058(2) 0.048(2) 0.0212(18) 0.0192(17) 0.0182(17) S6 0.069(3) 0.095(3) 0.049(3) 0.023(2) 0.0154(18) 0.001(2) S7 0.0399(19) 0.051(2) 0.047(2) 0.0215(17) 0.0183(16) 0.0133(15) S8 0.043(2) 0.049(2) 0.043(2) 0.0186(17) 0.0162(16) 0.0054(15) C3 0.056(5) 0.063(4) 0.058(4) 0.029(3) 0.021(3) 0.020(3) C54 0.066(7) 0.065(4) 0.058(4) 0.030(3) 0.022(3) 0.019(3) C30 0.070(8) 0.068(4) 0.064(4) 0.035(3) 0.021(3) 0.019(4) C56 0.063(7) 0.066(4) 0.068(4) 0.035(3) 0.021(4) 0.017(4) C15 0.061(7) 0.066(4) 0.069(4) 0.035(3) 0.021(4) 0.022(4) C58 0.066(7) 0.063(4) 0.062(4) 0.030(3) 0.021(3) 0.023(3) C10 0.083(5) 0.092(7) 0.047(4) 0.030(3) 0.018(3) 0.017(5) C78 0.073(5) 0.086(6) 0.047(4) 0.030(3) 0.018(3) 0.013(5) C43 0.069(4) 0.087(5) 0.046(4) 0.026(3) 0.015(2) 0.011(4) C80 0.063(5) 0.079(6) 0.051(4) 0.031(3) 0.015(3) 0.004(4) C25 0.071(5) 0.080(6) 0.051(4) 0.031(3) 0.015(3) 0.004(5) C82 0.081(5) 0.091(7) 0.051(4) 0.035(3) 0.019(3) 0.015(5) C17 0.078(9) 0.058(4) 0.056(4) 0.022(3) 0.029(4) 0.013(3) C20 0.073(7) 0.058(4) 0.057(4) 0.023(3) 0.030(3) 0.016(2) C22 0.123(15) 0.063(4) 0.062(4) 0.023(3) 0.024(5) 0.033(4) C27 0.106(13) 0.060(4) 0.067(4) 0.025(3) 0.041(4) 0.028(4) C24 0.096(10) 0.060(4) 0.065(4) 0.026(3) 0.042(4) 0.018(4) C23 0.129(13) 0.059(4) 0.064(4) 0.020(3) 0.030(5) 0.022(4) C28 0.089(7) 0.112(6) 0.044(4) 0.014(3) 0.023(3) 0.003(6) C89 0.081(7) 0.109(6) 0.040(4) 0.021(3) 0.018(3) 0.010(6) C49 0.069(6) 0.093(5) 0.041(4) 0.022(3) 0.017(3) 0.015(5) C91 0.069(6) 0.089(5) 0.037(4) 0.018(3) 0.015(3) 0.014(4) C12 0.079(7) 0.094(5) 0.042(4) 0.013(3) 0.020(3) 0.006(5) C93 0.087(7) 0.110(6) 0.041(4) 0.011(3) 0.020(3) 0.002(5) C32 0.088(4) 0.065(5) 0.038(3) 0.013(2) 0.017(2) 0.009(4) C60 0.092(5) 0.060(6) 0.041(4) 0.015(3) 0.021(3) 0.010(4) C8 0.104(5) 0.061(7) 0.040(4) 0.016(3) 0.021(3) 0.013(5) C62 0.109(5) 0.064(7) 0.042(4) 0.010(3) 0.015(3) 0.017(5) C34 0.106(5) 0.068(7) 0.039(4) 0.007(3) 0.011(3) 0.017(5) C64 0.093(5) 0.068(7) 0.041(4) 0.008(3) 0.012(3) 0.013(5) C38 0.061(7) 0.108(6) 0.050(4) 0.027(3) 0.006(3) 0.013(5) C72 0.073(7) 0.114(6) 0.044(4) 0.026(3) 0.008(3) 0.007(5) C21 0.073(7) 0.104(6) 0.045(4) 0.027(3) 0.009(3) 0.005(5) C74 0.071(6) 0.094(5) 0.043(4) 0.022(3) 0.010(3) 0.009(4) C41 0.067(6) 0.092(5) 0.050(4) 0.023(3) 0.011(3) 0.010(5) C76 0.064(6) 0.099(6) 0.049(4) 0.021(3) 0.010(3) 0.013(5) C51 0.051(4) 0.090(8) 0.069(4) 0.010(4) 0.015(3) 0.011(3) C95 0.053(4) 0.082(8) 0.070(4) 0.006(4) 0.019(3) 0.010(3) C29 0.052(4) 0.082(8) 0.072(4) 0.007(4) 0.018(3) -0.005(3) C96 0.053(4) 0.076(8) 0.064(4) 0.014(4) 0.018(3) -0.003(3) C53 0.050(4) 0.059(5) 0.063(4) 0.018(3) 0.017(2) 0.007(2) C97 0.052(4) 0.078(8) 0.063(4) 0.019(3) 0.015(3) 0.014(3) C90 0.064(4) 0.069(5) 0.060(4) 0.031(3) 0.030(3) 0.019(3) C92 0.071(4) 0.084(7) 0.060(4) 0.031(3) 0.032(3) 0.023(4) C94 0.078(4) 0.101(8) 0.070(4) 0.040(4) 0.042(3) 0.030(4) C19 0.076(4) 0.100(8) 0.077(4) 0.049(4) 0.039(3) 0.030(4) C7 0.071(4) 0.099(8) 0.078(4) 0.050(4) 0.040(3) 0.023(4) C26 0.065(4) 0.091(7) 0.066(4) 0.037(4) 0.030(3) 0.014(3) Cl12 0.162(5) 0.096(4) 0.052(2) 0.014(2) 0.023(2) 0.028(3) Br1 0.162(5) 0.096(4) 0.052(2) 0.014(2) 0.023(2) 0.028(3) Cl8 0.127(4) 0.162(5) 0.051(2) 0.024(2) 0.011(2) -0.011(4) Br4 0.127(4) 0.162(5) 0.051(2) 0.024(2) 0.011(2) -0.011(4) Cl3 0.133(4) 0.180(6) 0.042(2) 0.032(2) 0.014(2) 0.071(4) Br6 0.133(4) 0.180(6) 0.042(2) 0.032(2) 0.014(2) 0.071(4) Cl1 0.115(4) 0.158(5) 0.051(2) 0.018(2) 0.028(2) 0.016(3) Br7 0.115(4) 0.158(5) 0.051(2) 0.018(2) 0.028(2) 0.016(3) Cl5 0.079(3) 0.175(6) 0.120(4) 0.010(4) 0.028(2) -0.010(3) Br2 0.079(3) 0.175(6) 0.120(4) 0.010(4) 0.028(2) -0.010(3) Cl16 0.193(6) 0.111(4) 0.109(4) 0.062(3) 0.034(4) 0.053(4) Br5 0.193(6) 0.111(4) 0.109(4) 0.062(3) 0.034(4) 0.053(4) Cl14 0.109(4) 0.220(8) 0.116(4) 0.085(4) 0.076(3) 0.041(4) Br3 0.109(4) 0.220(8) 0.116(4) 0.085(4) 0.076(3) 0.041(4) Cl10 0.173(5) 0.059(2) 0.084(3) 0.0230(19) 0.060(3) 0.037(2) Br8 0.173(5) 0.059(2) 0.084(3) 0.0230(19) 0.060(3) 0.037(2) P1 0.049(2) 0.061(3) 0.060(2) 0.023(3) 0.022(2) 0.012(2) C1 0.058(7) 0.068(4) 0.072(5) 0.025(3) 0.026(5) 0.012(3) C4 0.052(5) 0.068(4) 0.066(3) 0.023(3) 0.022(4) 0.012(3) C6 0.059(6) 0.068(4) 0.069(4) 0.023(4) 0.026(5) 0.011(4) C9 0.061(7) 0.070(5) 0.072(5) 0.021(4) 0.027(5) 0.012(5) C11 0.064(8) 0.070(5) 0.075(6) 0.022(4) 0.028(6) 0.012(4) C13 0.062(8) 0.069(4) 0.075(6) 0.024(4) 0.028(5) 0.013(3) C44 0.055(4) 0.071(5) 0.064(5) 0.026(4) 0.030(4) 0.015(3) C46 0.055(5) 0.074(5) 0.064(5) 0.028(5) 0.031(4) 0.017(4) C48 0.061(5) 0.075(5) 0.068(6) 0.029(5) 0.032(5) 0.017(4) C50 0.061(6) 0.074(5) 0.070(6) 0.029(4) 0.031(5) 0.018(4) C52 0.058(5) 0.071(4) 0.067(5) 0.026(4) 0.032(4) 0.016(3) C14 0.055(4) 0.070(4) 0.065(3) 0.026(3) 0.029(3) 0.015(3) C45 0.057(4) 0.085(6) 0.083(6) 0.009(6) 0.026(3) 0.008(3) C84 0.057(3) 0.070(4) 0.068(4) 0.023(3) 0.024(3) 0.010(3) C5 0.060(4) 0.076(5) 0.076(5) 0.016(5) 0.026(4) 0.009(3) C86 0.061(4) 0.081(6) 0.080(6) 0.013(5) 0.026(4) 0.006(4) C47 0.061(4) 0.090(7) 0.087(7) 0.007(6) 0.027(4) 0.006(4) C88 0.059(4) 0.093(7) 0.091(7) 0.002(6) 0.028(4) 0.004(3) C67 0.057(4) 0.093(8) 0.063(5) 0.028(6) 0.022(4) 0.008(4) C69 0.057(5) 0.091(8) 0.064(5) 0.028(6) 0.019(4) 0.004(5) C71 0.057(5) 0.086(8) 0.068(5) 0.030(5) 0.019(4) 0.003(5) C73 0.057(4) 0.078(7) 0.068(4) 0.028(5) 0.020(4) 0.006(4) C75 0.056(4) 0.070(5) 0.064(3) 0.023(4) 0.022(3) 0.009(3) C77 0.057(4) 0.084(7) 0.064(5) 0.026(5) 0.023(3) 0.011(4) P2 0.065(3) 0.053(3) 0.055(2) 0.022(3) 0.022(3) 0.007(2) C18 0.080(7) 0.062(4) 0.062(4) 0.025(3) 0.028(5) 0.011(4) C66 0.081(8) 0.064(5) 0.060(4) 0.025(4) 0.026(5) 0.013(5) C36 0.086(8) 0.063(5) 0.060(5) 0.024(4) 0.027(5) 0.013(4) C68 0.090(8) 0.061(4) 0.061(5) 0.023(4) 0.028(5) 0.012(4) C2 0.084(7) 0.059(4) 0.060(5) 0.024(3) 0.028(5) 0.009(3) C70 0.072(5) 0.059(3) 0.059(3) 0.023(3) 0.024(3) 0.008(3) C31 0.071(4) 0.060(4) 0.060(4) 0.026(3) 0.023(3) 0.008(3) C33 0.072(4) 0.064(5) 0.060(5) 0.028(5) 0.023(3) 0.009(3) C35 0.073(4) 0.069(6) 0.066(6) 0.025(5) 0.025(4) 0.006(3) C37 0.073(5) 0.071(6) 0.068(6) 0.023(5) 0.025(4) 0.006(4) C39 0.072(5) 0.065(5) 0.066(6) 0.022(5) 0.024(4) 0.004(4) C42 0.071(5) 0.062(4) 0.062(5) 0.024(4) 0.023(4) 0.007(3) C55 0.073(4) 0.056(5) 0.062(3) 0.022(3) 0.026(3) 0.008(3) C57 0.074(5) 0.056(7) 0.062(4) 0.021(5) 0.027(4) 0.009(4) C59 0.078(5) 0.056(7) 0.064(4) 0.021(5) 0.029(4) 0.009(5) C61 0.078(5) 0.060(8) 0.069(5) 0.023(5) 0.031(5) 0.009(5) C63 0.078(5) 0.060(8) 0.070(5) 0.023(5) 0.031(4) 0.009(4) C65 0.074(4) 0.057(7) 0.066(5) 0.021(5) 0.027(4) 0.008(4) C79 0.081(5) 0.064(5) 0.070(5) 0.026(4) 0.015(5) 0.006(4) C81 0.073(4) 0.061(4) 0.062(3) 0.024(3) 0.023(3) 0.008(3) C83 0.079(6) 0.061(4) 0.063(5) 0.025(4) 0.020(5) 0.007(3) C85 0.083(7) 0.063(5) 0.063(6) 0.026(4) 0.019(5) 0.009(4) C87 0.084(7) 0.065(5) 0.066(6) 0.025(5) 0.017(5) 0.009(4) C40 0.085(6) 0.066(5) 0.071(5) 0.027(5) 0.014(5) 0.007(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' Ag Ag -0.8971 1.1015 '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' P P 0.1023 0.0942 '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' S S 0.1246 0.1234 '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 S5 Pt S2 90.0(2) . . ? S7 Pt S2 89.1(2) . . ? S7 Pt S5 177.64(18) . . ? S8 Pt S2 177.68(16) . . ? S8 Pt S5 90.7(2) . . ? S8 Pt S7 90.16(19) . . ? Ag2 Ag1 Ag3 90.76(9) . . ? S2 Ag1 Ag2 90.78(16) . . ? S2 Ag1 Ag3 92.27(14) . . ? S4 Ag1 Ag2 52.7(2) . . ? S4 Ag1 Ag3 136.5(2) . . ? S4 Ag1 S2 108.8(2) . . ? S4 Ag1 S6 140.0(3) . . ? S6 Ag1 Ag2 134.2(2) . . ? S6 Ag1 Ag3 49.8(2) . . ? S6 Ag1 S2 110.3(2) . . ? Ag1 Ag2 Ag4 89.93(8) . . ? S1 Ag2 Ag1 134.4(2) . . ? S1 Ag2 Ag4 51.28(19) . . ? S1 Ag2 S4 140.3(3) . . ? S1 Ag2 S5 106.8(2) . . ? S4 Ag2 Ag1 49.8(2) . . ? S4 Ag2 Ag4 133.4(2) . . ? S4 Ag2 S5 112.2(2) . . ? S5 Ag2 Ag1 94.69(16) . . ? S5 Ag2 Ag4 90.37(15) . . ? Ag4 Ag3 Ag1 89.95(8) . . ? S3 Ag3 Ag1 134.4(2) . . ? S3 Ag3 Ag4 50.6(2) . . ? S3 Ag3 S7 109.7(2) . . ? S6 Ag3 Ag1 51.6(2) . . ? S6 Ag3 Ag4 134.8(2) . . ? S6 Ag3 S3 140.4(3) . . ? S6 Ag3 S7 109.2(2) . . ? S7 Ag3 Ag1 91.05(14) . . ? S7 Ag3 Ag4 92.04(15) . . ? Ag3 Ag4 Ag2 89.37(9) . . ? S1 Ag4 Ag2 49.12(19) . . ? S1 Ag4 Ag3 132.3(2) . . ? S1 Ag4 S8 109.7(2) . . ? S3 Ag4 Ag2 135.2(2) . . ? S3 Ag4 Ag3 52.2(2) . . ? S3 Ag4 S1 141.0(3) . . ? S3 Ag4 S8 108.6(2) . . ? S8 Ag4 Ag2 92.58(14) . . ? S8 Ag4 Ag3 91.84(14) . . ? Ag2 S1 Ag4 79.6(2) . . ? C91 S1 Ag2 112.8(7) . . ? C91 S1 Ag4 109.1(7) . . ? Pt S2 Ag1 89.0(2) . . ? C90 S2 Pt 109.4(6) . . ? C90 S2 Ag1 117.0(6) . . ? Ag4 S3 Ag3 77.2(2) . . ? C43 S3 Ag3 109.0(7) . . ? C43 S3 Ag4 109.7(7) . . ? Ag1 S4 Ag2 77.5(2) . . ? C32 S4 Ag1 112.9(7) . . ? C32 S4 Ag2 110.1(7) . . ? Pt S5 Ag2 87.7(2) . . ? C3 S5 Pt 107.9(6) . . ? C3 S5 Ag2 114.9(6) . . ? Ag3 S6 Ag1 78.6(2) . . ? C74 S6 Ag1 110.8(8) . . ? C74 S6 Ag3 110.1(7) . . ? Pt S7 Ag3 89.0(2) . . ? C20 S7 Pt 108.3(6) . . ? C20 S7 Ag3 115.1(6) . . ? Pt S8 Ag4 87.6(2) . . ? C53 S8 Pt 108.9(6) . . ? C53 S8 Ag4 112.4(6) . . ? C54 C3 S5 120.2(9) . . ? C54 C3 C58 120.0 . . ? C58 C3 S5 119.6(9) . . ? C3 C54 Cl11 124.0(10) . . ? C30 C54 Cl11 115.9(10) . . ? C30 C54 C3 120.0 . . ? C54 C30 H30 120.0 . . ? C54 C30 C56 120.0 . . ? C56 C30 H30 120.0 . . ? C30 C56 Cl16 115.1(9) . . ? C30 C56 Br5 115.1(9) . . ? C15 C56 C30 120.0 . . ? C15 C56 Cl16 124.3(9) . . ? C15 C56 Br5 124.3(9) . . ? C56 C15 H15 120.0 . . ? C56 C15 C58 120.0 . . ? C58 C15 H15 120.0 . . ? C3 C58 H58 120.0 . . ? C15 C58 C3 120.0 . . ? C15 C58 H58 120.0 . . ? C78 C10 H10 120.0 . . ? C78 C10 C82 120.0 . . ? C82 C10 H10 120.0 . . ? C10 C78 H78 120.0 . . ? C43 C78 C10 120.0 . . ? C43 C78 H78 120.0 . . ? C78 C43 S3 121.3(10) . . ? C78 C43 C80 120.0 . . ? C80 C43 S3 118.7(10) . . ? C43 C80 Cl7 121.8(11) . . ? C43 C80 C25 120.0 . . ? C25 C80 Cl7 117.5(11) . . ? C80 C25 H25 120.0 . . ? C82 C25 C80 120.0 . . ? C82 C25 H25 120.0 . . ? C10 C82 Cl3 120.0(10) . . ? C10 C82 Br6 120.0(10) . . ? C25 C82 C10 120.0 . . ? C25 C82 Cl3 119.9(10) . . ? C25 C82 Br6 119.9(10) . . ? C20 C17 Cl4 123.4(11) . . ? C20 C17 C23 120.0 . . ? C23 C17 Cl4 115.7(11) . . ? C17 C20 S7 117.8(9) . . ? C22 C20 S7 121.8(9) . . ? C22 C20 C17 120.0 . . ? C20 C22 H22 120.0 . . ? C27 C22 C20 120.0 . . ? C27 C22 H22 120.0 . . ? C22 C27 H27 120.0 . . ? C24 C27 C22 120.0 . . ? C24 C27 H27 120.0 . . ? C27 C24 C23 120.0 . . ? C27 C24 Cl10 120.0(10) . . ? C27 C24 Br8 120.0(10) . . ? C23 C24 Cl10 119.3(9) . . ? C23 C24 Br8 119.3(9) . . ? C17 C23 H23 120.0 . . ? C24 C23 C17 120.0 . . ? C24 C23 H23 120.0 . . ? C89 C28 C93 120.0 . . ? C89 C28 Cl1 116.6(11) . . ? C89 C28 Br7 116.6(11) . . ? C93 C28 Cl1 122.6(11) . . ? C93 C28 Br7 122.6(11) . . ? C28 C89 H89 120.0 . . ? C49 C89 C28 120.0 . . ? C49 C89 H89 120.0 . . ? C89 C49 Cl2 120.9(12) . . ? C89 C49 C91 120.0 . . ? C91 C49 Cl2 119.0(12) . . ? C49 C91 S1 120.4(11) . . ? C12 C91 S1 119.5(11) . . ? C12 C91 C49 120.0 . . ? C91 C12 H12 120.0 . . ? C91 C12 C93 120.0 . . ? C93 C12 H12 120.0 . . ? C28 C93 H93 120.0 . . ? C12 C93 C28 120.0 . . ? C12 C93 H93 120.0 . . ? C60 C32 S4 119.9(10) . . ? C60 C32 C64 120.0 . . ? C64 C32 S4 120.1(10) . . ? C32 C60 Cl13 120.9(11) . . ? C32 C60 C8 120.0 . . ? C8 C60 Cl13 118.2(11) . . ? C60 C8 H8 120.0 . . ? C62 C8 C60 120.0 . . ? C62 C8 H8 120.0 . . ? C8 C62 Cl12 117.0(10) . . ? C8 C62 Br1 117.0(10) . . ? C34 C62 C8 120.0 . . ? C34 C62 Cl12 122.4(10) . . ? C34 C62 Br1 122.4(10) . . ? C62 C34 H34 120.0 . . ? C62 C34 C64 120.0 . . ? C64 C34 H34 120.0 . . ? C32 C64 H64 120.0 . . ? C34 C64 C32 120.0 . . ? C34 C64 H64 120.0 . . ? C72 C38 C76 120.0 . . ? C72 C38 Cl8 117.3(11) . . ? C72 C38 Br4 117.3(11) . . ? C76 C38 Cl8 122.5(11) . . ? C76 C38 Br4 122.5(11) . . ? C38 C72 H72 120.0 . . ? C21 C72 C38 120.0 . . ? C21 C72 H72 120.0 . . ? C72 C21 H21 120.0 . . ? C72 C21 C74 120.0 . . ? C74 C21 H21 120.0 . . ? C21 C74 S6 124.2(11) . . ? C41 C74 S6 115.7(11) . . ? C41 C74 C21 120.0 . . ? C74 C41 Cl17 124.8(13) . . ? C76 C41 Cl17 115.0(13) . . ? C76 C41 C74 120.0 . . ? C38 C76 H76 120.0 . . ? C41 C76 C38 120.0 . . ? C41 C76 H76 120.0 . . ? C95 C51 H51 120.0 . . ? C95 C51 C97 120.0 . . ? C97 C51 H51 120.0 . . ? C51 C95 C29 120.0 . . ? C51 C95 Cl5 120.3(10) . . ? C51 C95 Br2 120.3(10) . . ? C29 C95 Cl5 118.9(10) . . ? C29 C95 Br2 118.9(10) . . ? C95 C29 H29 120.0 . . ? C96 C29 C95 120.0 . . ? C96 C29 H29 120.0 . . ? C29 C96 H96 120.0 . . ? C29 C96 C53 120.0 . . ? C53 C96 H96 120.0 . . ? C96 C53 S8 122.3(9) . . ? C96 C53 C97 120.0 . . ? C97 C53 S8 117.3(9) . . ? C51 C97 Cl9 113.2(11) . . ? C53 C97 Cl9 126.1(11) . . ? C53 C97 C51 120.0 . . ? C92 C90 S2 120.3(9) . . ? C92 C90 C26 120.0 . . ? C26 C90 S2 119.7(9) . . ? C90 C92 Cl15 123.7(11) . . ? C94 C92 Cl15 116.3(11) . . ? C94 C92 C90 120.0 . . ? C92 C94 H94 120.0 . . ? C92 C94 C19 120.0 . . ? C19 C94 H94 120.0 . . ? C94 C19 Cl14 112.5(10) . . ? C94 C19 Br3 112.5(10) . . ? C7 C19 C94 120.0 . . ? C7 C19 Cl14 126.8(11) . . ? C7 C19 Br3 126.8(11) . . ? C19 C7 H7 120.0 . . ? C19 C7 C26 120.0 . . ? C26 C7 H7 120.0 . . ? C90 C26 H26 120.0 . . ? C7 C26 C90 120.0 . . ? C7 C26 H26 120.0 . . ? C14 P1 C4 106.9(6) . . ? C14 P1 C75 110.7(8) . . ? C84 P1 C4 108.8(9) . . ? C84 P1 C14 112.8(9) . . ? C84 P1 C75 106.4(7) . . ? C75 P1 C4 111.4(9) . . ? C4 C1 H1 120.0 . . ? C4 C1 C13 120.0 . . ? C13 C1 H1 120.0 . . ? C1 C4 P1 122.3(10) . . ? C6 C4 P1 117.7(10) . . ? C6 C4 C1 120.0 . . ? C4 C6 H6 120.0 . . ? C4 C6 C9 120.0 . . ? C9 C6 H6 120.0 . . ? C6 C9 H9 120.0 . . ? C11 C9 C6 120.0 . . ? C11 C9 H9 120.0 . . ? C9 C11 H11 120.0 . . ? C9 C11 C13 120.0 . . ? C13 C11 H11 120.0 . . ? C1 C13 H13 120.0 . . ? C11 C13 C1 120.0 . . ? C11 C13 H13 120.0 . . ? C46 C44 H44 120.0 . . ? C46 C44 C14 120.0 . . ? C14 C44 H44 120.0 . . ? C44 C46 H46 120.0 . . ? C48 C46 C44 120.0 . . ? C48 C46 H46 120.0 . . ? C46 C48 H48 120.0 . . ? C46 C48 C50 120.0 . . ? C50 C48 H48 120.0 . . ? C48 C50 H50 120.0 . . ? C52 C50 C48 120.0 . . ? C52 C50 H50 120.0 . . ? C50 C52 H52 120.0 . . ? C50 C52 C14 120.0 . . ? C14 C52 H52 120.0 . . ? C44 C14 P1 116.7(9) . . ? C52 C14 P1 123.2(9) . . ? C52 C14 C44 120.0 . . ? C84 C45 H45 120.0 . . ? C84 C45 C88 120.0 . . ? C88 C45 H45 120.0 . . ? C45 C84 P1 122.3(10) . . ? C45 C84 C5 120.0 . . ? C5 C84 P1 117.7(10) . . ? C84 C5 H5 120.0 . . ? C86 C5 C84 120.0 . . ? C86 C5 H5 120.0 . . ? C5 C86 H86 120.0 . . ? C47 C86 C5 120.0 . . ? C47 C86 H86 120.0 . . ? C86 C47 H47 120.0 . . ? C86 C47 C88 120.0 . . ? C88 C47 H47 120.0 . . ? C45 C88 H88 120.0 . . ? C47 C88 C45 120.0 . . ? C47 C88 H88 120.0 . . ? C69 C67 H67 120.0 . . ? C69 C67 C77 120.0 . . ? C77 C67 H67 120.0 . . ? C67 C69 H69 120.0 . . ? C67 C69 C71 120.0 . . ? C71 C69 H69 120.0 . . ? C69 C71 H71 120.0 . . ? C73 C71 C69 120.0 . . ? C73 C71 H71 120.0 . . ? C71 C73 H73 120.0 . . ? C75 C73 C71 120.0 . . ? C75 C73 H73 120.0 . . ? C73 C75 P1 120.2(10) . . ? C73 C75 C77 120.0 . . ? C77 C75 P1 119.8(9) . . ? C67 C77 H77 120.0 . . ? C75 C77 C67 120.0 . . ? C75 C77 H77 120.0 . . ? C70 P2 C55 110.0(9) . . ? C70 P2 C81 106.8(7) . . ? C31 P2 C70 111.2(9) . . ? C31 P2 C55 107.0(6) . . ? C31 P2 C81 111.1(9) . . ? C55 P2 C81 110.7(9) . . ? C66 C18 H18 120.0 . . ? C66 C18 C70 120.0 . . ? C70 C18 H18 120.0 . . ? C18 C66 H66 120.0 . . ? C36 C66 C18 120.0 . . ? C36 C66 H66 120.0 . . ? C66 C36 H36 120.0 . . ? C68 C36 C66 120.0 . . ? C68 C36 H36 120.0 . . ? C36 C68 H68 120.0 . . ? C36 C68 C2 120.0 . . ? C2 C68 H68 120.0 . . ? C68 C2 H2 120.0 . . ? C68 C2 C70 120.0 . . ? C70 C2 H2 120.0 . . ? C18 C70 P2 120.1(9) . . ? C2 C70 P2 119.7(9) . . ? C2 C70 C18 120.0 . . ? C33 C31 P2 121.0(10) . . ? C33 C31 C42 120.0 . . ? C42 C31 P2 118.8(10) . . ? C31 C33 H33 120.0 . . ? C31 C33 C35 120.0 . . ? C35 C33 H33 120.0 . . ? C33 C35 H35 120.0 . . ? C37 C35 C33 120.0 . . ? C37 C35 H35 120.0 . . ? C35 C37 H37 120.0 . . ? C39 C37 C35 120.0 . . ? C39 C37 H37 120.0 . . ? C37 C39 H39 120.0 . . ? C42 C39 C37 120.0 . . ? C42 C39 H39 120.0 . . ? C31 C42 H42 120.0 . . ? C39 C42 C31 120.0 . . ? C39 C42 H42 120.0 . . ? C57 C55 P2 117.7(10) . . ? C57 C55 C65 120.0 . . ? C65 C55 P2 122.2(10) . . ? C55 C57 H57 120.0 . . ? C55 C57 C59 120.0 . . ? C59 C57 H57 120.0 . . ? C57 C59 H59 120.0 . . ? C61 C59 C57 120.0 . . ? C61 C59 H59 120.0 . . ? C59 C61 H61 120.0 . . ? C59 C61 C63 120.0 . . ? C63 C61 H61 120.0 . . ? C61 C63 H63 120.0 . . ? C65 C63 C61 120.0 . . ? C65 C63 H63 120.0 . . ? C55 C65 H65 120.0 . . ? C63 C65 C55 120.0 . . ? C63 C65 H65 120.0 . . ? C81 C79 H79 120.0 . . ? C81 C79 C40 120.0 . . ? C40 C79 H79 120.0 . . ? C79 C81 P2 119.0(10) . . ? C83 C81 P2 121.0(10) . . ? C83 C81 C79 120.0 . . ? C81 C83 H83 120.0 . . ? C85 C83 C81 120.0 . . ? C85 C83 H83 120.0 . . ? C83 C85 H85 120.0 . . ? C87 C85 C83 120.0 . . ? C87 C85 H85 120.0 . . ? C85 C87 H87 120.0 . . ? C85 C87 C40 120.0 . . ? C40 C87 H87 120.0 . . ? C79 C40 H40 120.0 . . ? C87 C40 C79 120.0 . . ? C87 C40 H40 120.0 . . ? 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 Pt S2 2.347(6) . ? Pt S5 2.332(5) . ? Pt S7 2.321(5) . ? Pt S8 2.306(6) . ? Ag1 Ag2 3.065(4) . ? Ag1 Ag3 3.127(3) . ? Ag1 S2 2.541(6) . ? Ag1 S4 2.396(8) . ? Ag1 S6 2.499(8) . ? Ag2 Ag4 3.164(3) . ? Ag2 S1 2.433(8) . ? Ag2 S4 2.496(9) . ? Ag2 S5 2.548(7) . ? Ag3 Ag4 3.102(3) . ? Ag3 S3 2.513(9) . ? Ag3 S6 2.435(9) . ? Ag3 S7 2.548(6) . ? Ag4 S1 2.510(8) . ? Ag4 S3 2.458(8) . ? Ag4 S8 2.562(6) . ? Cl2 C49 1.63(2) . ? Cl4 C17 1.70(2) . ? Cl7 C80 1.660(18) . ? Cl9 C97 1.652(19) . ? Cl11 C54 1.632(18) . ? Cl13 C60 1.644(17) . ? Cl15 C92 1.632(17) . ? Cl17 C41 1.63(2) . ? S1 C91 1.786(14) . ? S2 C90 1.815(13) . ? S3 C43 1.813(13) . ? S4 C32 1.796(13) . ? S5 C3 1.851(12) . ? S6 C74 1.779(14) . ? S7 C20 1.854(13) . ? S8 C53 1.877(12) . ? C3 C54 1.3900 . ? C3 C58 1.3900 . ? C54 C30 1.3900 . ? C30 H30 0.9500 . ? C30 C56 1.3900 . ? C56 C15 1.3900 . ? C56 Cl16 1.783(12) . ? C56 Br5 1.783(12) . ? C15 H15 0.9500 . ? C15 C58 1.3900 . ? C58 H58 0.9500 . ? C10 H10 0.9500 . ? C10 C78 1.3900 . ? C10 C82 1.3900 . ? C78 H78 0.9500 . ? C78 C43 1.3900 . ? C43 C80 1.3900 . ? C80 C25 1.3900 . ? C25 H25 0.9500 . ? C25 C82 1.3900 . ? C82 Cl3 1.791(12) . ? C82 Br6 1.791(12) . ? C17 C20 1.3900 . ? C17 C23 1.3900 . ? C20 C22 1.3900 . ? C22 H22 0.9500 . ? C22 C27 1.3900 . ? C27 H27 0.9500 . ? C27 C24 1.3900 . ? C24 C23 1.3900 . ? C24 Cl10 1.807(12) . ? C24 Br8 1.807(12) . ? C23 H23 0.9500 . ? C28 C89 1.3900 . ? C28 C93 1.3900 . ? C28 Cl1 1.837(13) . ? C28 Br7 1.837(13) . ? C89 H89 0.9500 . ? C89 C49 1.3900 . ? C49 C91 1.3900 . ? C91 C12 1.3900 . ? C12 H12 0.9500 . ? C12 C93 1.3900 . ? C93 H93 0.9500 . ? C32 C60 1.3900 . ? C32 C64 1.3900 . ? C60 C8 1.3900 . ? C8 H8 0.9500 . ? C8 C62 1.3900 . ? C62 C34 1.3900 . ? C62 Cl12 1.847(12) . ? C62 Br1 1.847(12) . ? C34 H34 0.9500 . ? C34 C64 1.3900 . ? C64 H64 0.9500 . ? C38 C72 1.3900 . ? C38 C76 1.3900 . ? C38 Cl8 1.837(13) . ? C38 Br4 1.837(13) . ? C72 H72 0.9500 . ? C72 C21 1.3900 . ? C21 H21 0.9500 . ? C21 C74 1.3900 . ? C74 C41 1.3900 . ? C41 C76 1.3900 . ? C76 H76 0.9500 . ? C51 H51 0.9500 . ? C51 C95 1.3900 . ? C51 C97 1.3900 . ? C95 C29 1.3900 . ? C95 Cl5 1.782(12) . ? C95 Br2 1.782(12) . ? C29 H29 0.9500 . ? C29 C96 1.3900 . ? C96 H96 0.9500 . ? C96 C53 1.3900 . ? C53 C97 1.3900 . ? C90 C92 1.3900 . ? C90 C26 1.3900 . ? C92 C94 1.3900 . ? C94 H94 0.9500 . ? C94 C19 1.3900 . ? C19 C7 1.3900 . ? C19 Cl14 1.792(13) . ? C19 Br3 1.792(13) . ? C7 H7 0.9500 . ? C7 C26 1.3900 . ? C26 H26 0.9500 . ? P1 C4 1.802(10) . ? P1 C14 1.781(10) . ? P1 C84 1.766(10) . ? P1 C75 1.794(10) . ? C1 H1 0.9500 . ? C1 C4 1.3900 . ? C1 C13 1.3900 . ? C4 C6 1.3900 . ? C6 H6 0.9500 . ? C6 C9 1.3900 . ? C9 H9 0.9500 . ? C9 C11 1.3900 . ? C11 H11 0.9500 . ? C11 C13 1.3900 . ? C13 H13 0.9500 . ? C44 H44 0.9500 . ? C44 C46 1.3900 . ? C44 C14 1.3900 . ? C46 H46 0.9500 . ? C46 C48 1.3900 . ? C48 H48 0.9500 . ? C48 C50 1.3900 . ? C50 H50 0.9500 . ? C50 C52 1.3900 . ? C52 H52 0.9500 . ? C52 C14 1.3900 . ? C45 H45 0.9500 . ? C45 C84 1.3900 . ? C45 C88 1.3900 . ? C84 C5 1.3900 . ? C5 H5 0.9500 . ? C5 C86 1.3900 . ? C86 H86 0.9500 . ? C86 C47 1.3900 . ? C47 H47 0.9500 . ? C47 C88 1.3900 . ? C88 H88 0.9500 . ? C67 H67 0.9500 . ? C67 C69 1.3900 . ? C67 C77 1.3900 . ? C69 H69 0.9500 . ? C69 C71 1.3900 . ? C71 H71 0.9500 . ? C71 C73 1.3900 . ? C73 H73 0.9500 . ? C73 C75 1.3900 . ? C75 C77 1.3900 . ? C77 H77 0.9500 . ? P2 C70 1.787(10) . ? P2 C31 1.784(10) . ? P2 C55 1.797(10) . ? P2 C81 1.801(10) . ? C18 H18 0.9500 . ? C18 C66 1.3900 . ? C18 C70 1.3900 . ? C66 H66 0.9500 . ? C66 C36 1.3900 . ? C36 H36 0.9500 . ? C36 C68 1.3900 . ? C68 H68 0.9500 . ? C68 C2 1.3900 . ? C2 H2 0.9500 . ? C2 C70 1.3900 . ? C31 C33 1.3900 . ? C31 C42 1.3900 . ? C33 H33 0.9500 . ? C33 C35 1.3900 . ? C35 H35 0.9500 . ? C35 C37 1.3900 . ? C37 H37 0.9500 . ? C37 C39 1.3900 . ? C39 H39 0.9500 . ? C39 C42 1.3900 . ? C42 H42 0.9500 . ? C55 C57 1.3900 . ? C55 C65 1.3900 . ? C57 H57 0.9500 . ? C57 C59 1.3900 . ? C59 H59 0.9500 . ? C59 C61 1.3900 . ? C61 H61 0.9500 . ? C61 C63 1.3900 . ? C63 H63 0.9500 . ? C63 C65 1.3900 . ? C65 H65 0.9500 . ? C79 H79 0.9500 . ? C79 C81 1.3900 . ? C79 C40 1.3900 . ? C81 C83 1.3900 . ? C83 H83 0.9500 . ? C83 C85 1.3900 . ? C85 H85 0.9500 . ? C85 C87 1.3900 . ? C87 H87 0.9500 . ? C87 C40 1.3900 . ? C40 H40 0.9500 . ? 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 Pt S2 C90 C92 70.8(10) . . . . ? Pt S2 C90 C26 -111.2(9) . . . . ? Pt S5 C3 C54 73.7(9) . . . . ? Pt S5 C3 C58 -111.2(9) . . . . ? Pt S7 C20 C17 66.2(11) . . . . ? Pt S7 C20 C22 -120.9(9) . . . . ? Pt S8 C53 C96 -113.8(10) . . . . ? Pt S8 C53 C97 74.1(10) . . . . ? Ag1 S2 C90 C92 169.9(8) . . . . ? Ag1 S2 C90 C26 -12.1(12) . . . . ? Ag1 S4 C32 C60 174.5(8) . . . . ? Ag1 S4 C32 C64 -4.2(13) . . . . ? Ag1 S6 C74 C21 72.2(13) . . . . ? Ag1 S6 C74 C41 -106.4(10) . . . . ? Ag2 S1 C91 C49 168.9(8) . . . . ? Ag2 S1 C91 C12 -8.1(13) . . . . ? Ag2 S4 C32 C60 -100.9(10) . . . . ? Ag2 S4 C32 C64 80.4(11) . . . . ? Ag2 S5 C3 C54 169.6(7) . . . . ? Ag2 S5 C3 C58 -15.3(11) . . . . ? Ag3 S3 C43 C78 72.5(11) . . . . ? Ag3 S3 C43 C80 -109.6(9) . . . . ? Ag3 S6 C74 C21 -12.9(14) . . . . ? Ag3 S6 C74 C41 168.5(8) . . . . ? Ag3 S7 C20 C17 163.9(9) . . . . ? Ag3 S7 C20 C22 -23.2(12) . . . . ? Ag4 S1 C91 C49 -104.6(10) . . . . ? Ag4 S1 C91 C12 78.4(11) . . . . ? Ag4 S3 C43 C78 -10.3(13) . . . . ? Ag4 S3 C43 C80 167.6(8) . . . . ? Ag4 S8 C53 C96 -18.4(12) . . . . ? Ag4 S8 C53 C97 169.4(8) . . . . ? Cl2 C49 C91 S1 -0.2(16) . . . . ? Cl2 C49 C91 C12 176.8(16) . . . . ? Cl4 C17 C20 S7 4.2(18) . . . . ? Cl4 C17 C20 C22 -168.8(18) . . . . ? Cl4 C17 C23 C24 169.6(17) . . . . ? Cl7 C80 C25 C82 -170.7(15) . . . . ? Cl11 C54 C30 C56 176.3(15) . . . . ? Cl13 C60 C8 C62 -169.0(15) . . . . ? Cl15 C92 C94 C19 180.0(16) . . . . ? Cl17 C41 C76 C38 -174.7(16) . . . . ? S1 C91 C12 C93 177.0(16) . . . . ? S2 C90 C92 Cl15 -2.0(16) . . . . ? S2 C90 C92 C94 177.9(13) . . . . ? S2 C90 C26 C7 -177.9(13) . . . . ? S3 C43 C80 Cl7 -7.6(15) . . . . ? S3 C43 C80 C25 -177.9(15) . . . . ? S4 C32 C60 Cl13 -10.0(15) . . . . ? S4 C32 C60 C8 -178.7(15) . . . . ? S4 C32 C64 C34 178.7(15) . . . . ? S5 C3 C54 Cl11 -0.8(15) . . . . ? S5 C3 C54 C30 175.2(13) . . . . ? S5 C3 C58 C15 -175.2(13) . . . . ? S6 C74 C41 Cl17 -7.1(16) . . . . ? S6 C74 C41 C76 178.7(15) . . . . ? S7 C20 C22 C27 -172.8(14) . . . . ? S8 C53 C97 Cl9 2.5(17) . . . . ? S8 C53 C97 C51 172.3(13) . . . . ? C3 C54 C30 C56 0.0 . . . . ? C54 C3 C58 C15 0.0 . . . . ? C54 C30 C56 C15 0.0 . . . . ? C54 C30 C56 Cl16 -171.3(13) . . . . ? C54 C30 C56 Br5 -171.3(13) . . . . ? C30 C56 C15 C58 0.0 . . . . ? C56 C15 C58 C3 0.0 . . . . ? C58 C3 C54 Cl11 -176.0(16) . . . . ? C58 C3 C54 C30 0.0 . . . . ? C10 C78 C43 S3 177.8(15) . . . . ? C10 C78 C43 C80 0.0 . . . . ? C78 C10 C82 C25 0.0 . . . . ? C78 C10 C82 Cl3 176.2(16) . . . . ? C78 C10 C82 Br6 176.2(16) . . . . ? C78 C43 C80 Cl7 170.3(16) . . . . ? C78 C43 C80 C25 0.0 . . . . ? C43 C80 C25 C82 0.0 . . . . ? C80 C25 C82 C10 0.0 . . . . ? C80 C25 C82 Cl3 -176.2(16) . . . . ? C80 C25 C82 Br6 -176.2(16) . . . . ? C82 C10 C78 C43 0.0 . . . . ? C17 C20 C22 C27 0.0 . . . . ? C20 C17 C23 C24 0.0 . . . . ? C20 C22 C27 C24 0.0 . . . . ? C22 C27 C24 C23 0.0 . . . . ? C22 C27 C24 Cl10 170.4(15) . . . . ? C22 C27 C24 Br8 170.4(15) . . . . ? C27 C24 C23 C17 0.0 . . . . ? C23 C17 C20 S7 173.0(14) . . . . ? C23 C17 C20 C22 0.0 . . . . ? C28 C89 C49 Cl2 -176.7(17) . . . . ? C28 C89 C49 C91 0.0 . . . . ? C89 C28 C93 C12 0.0 . . . . ? C89 C49 C91 S1 -176.9(16) . . . . ? C89 C49 C91 C12 0.0 . . . . ? C49 C91 C12 C93 0.0 . . . . ? C91 C12 C93 C28 0.0 . . . . ? C93 C28 C89 C49 0.0 . . . . ? C32 C60 C8 C62 0.0 . . . . ? C60 C32 C64 C34 0.0 . . . . ? C60 C8 C62 C34 0.0 . . . . ? C60 C8 C62 Cl12 -170.9(15) . . . . ? C60 C8 C62 Br1 -170.9(15) . . . . ? C8 C62 C34 C64 0.0 . . . . ? C62 C34 C64 C32 0.0 . . . . ? C64 C32 C60 Cl13 168.7(15) . . . . ? C64 C32 C60 C8 0.0 . . . . ? C38 C72 C21 C74 0.0 . . . . ? C72 C38 C76 C41 0.0 . . . . ? C72 C21 C74 S6 -178.5(16) . . . . ? C72 C21 C74 C41 0.0 . . . . ? C21 C74 C41 Cl17 174.2(17) . . . . ? C21 C74 C41 C76 0.0 . . . . ? C74 C41 C76 C38 0.0 . . . . ? C76 C38 C72 C21 0.0 . . . . ? C51 C95 C29 C96 0.0 . . . . ? C95 C51 C97 Cl9 171.1(15) . . . . ? C95 C51 C97 C53 0.0 . . . . ? C95 C29 C96 C53 0.0 . . . . ? C29 C96 C53 S8 -171.9(13) . . . . ? C29 C96 C53 C97 0.0 . . . . ? C96 C53 C97 Cl9 -169.9(18) . . . . ? C96 C53 C97 C51 0.0 . . . . ? C97 C51 C95 C29 0.0 . . . . ? C97 C51 C95 Cl5 -169.9(15) . . . . ? C97 C51 C95 Br2 -169.9(15) . . . . ? C90 C92 C94 C19 0.0 . . . . ? C92 C90 C26 C7 0.0 . . . . ? C92 C94 C19 C7 0.0 . . . . ? C92 C94 C19 Cl14 -170.9(13) . . . . ? C92 C94 C19 Br3 -170.9(13) . . . . ? C94 C19 C7 C26 0.0 . . . . ? C19 C7 C26 C90 0.0 . . . . ? C26 C90 C92 Cl15 -180.0(17) . . . . ? C26 C90 C92 C94 0.0 . . . . ? Cl12 C62 C34 C64 170.3(16) . . . . ? Br1 C62 C34 C64 170.3(16) . . . . ? Cl8 C38 C72 C21 174.5(14) . . . . ? Cl8 C38 C76 C41 -174.2(15) . . . . ? Br4 C38 C72 C21 174.5(14) . . . . ? Br4 C38 C76 C41 -174.2(15) . . . . ? Cl1 C28 C89 C49 -169.8(16) . . . . ? Cl1 C28 C93 C12 169.1(17) . . . . ? Br7 C28 C89 C49 -169.8(16) . . . . ? Br7 C28 C93 C12 169.1(17) . . . . ? Cl5 C95 C29 C96 170.0(14) . . . . ? Br2 C95 C29 C96 170.0(14) . . . . ? Cl16 C56 C15 C58 170.4(14) . . . . ? Br5 C56 C15 C58 170.4(14) . . . . ? Cl14 C19 C7 C26 169.5(15) . . . . ? Br3 C19 C7 C26 169.5(15) . . . . ? Cl10 C24 C23 C17 -170.4(15) . . . . ? Br8 C24 C23 C17 -170.4(15) . . . . ? P1 C4 C6 C9 179.5(13) . . . . ? P1 C84 C5 C86 179.7(15) . . . . ? P1 C75 C77 C67 176.9(14) . . . . ? C1 C4 C6 C9 0.0 . . . . ? C4 P1 C14 C44 53.1(12) . . . . ? C4 P1 C14 C52 -129.6(10) . . . . ? C4 P1 C84 C45 7.2(15) . . . . ? C4 P1 C84 C5 -172.5(11) . . . . ? C4 P1 C75 C73 69.4(12) . . . . ? C4 P1 C75 C77 -107.5(11) . . . . ? C4 C1 C13 C11 0.0 . . . . ? C4 C6 C9 C11 0.0 . . . . ? C6 C9 C11 C13 0.0 . . . . ? C9 C11 C13 C1 0.0 . . . . ? C13 C1 C4 P1 -179.5(13) . . . . ? C13 C1 C4 C6 0.0 . . . . ? C44 C46 C48 C50 0.0 . . . . ? C46 C44 C14 P1 177.4(12) . . . . ? C46 C44 C14 C52 0.0 . . . . ? C46 C48 C50 C52 0.0 . . . . ? C48 C50 C52 C14 0.0 . . . . ? C50 C52 C14 P1 -177.2(13) . . . . ? C50 C52 C14 C44 0.0 . . . . ? C14 P1 C4 C1 -125.6(10) . . . . ? C14 P1 C4 C6 54.9(12) . . . . ? C14 P1 C84 C45 -111.3(13) . . . . ? C14 P1 C84 C5 69.0(13) . . . . ? C14 P1 C75 C73 -171.8(10) . . . . ? C14 P1 C75 C77 11.2(13) . . . . ? C14 C44 C46 C48 0.0 . . . . ? C45 C84 C5 C86 0.0 . . . . ? C84 P1 C4 C1 112.3(12) . . . . ? C84 P1 C4 C6 -67.2(12) . . . . ? C84 P1 C14 C44 172.6(9) . . . . ? C84 P1 C14 C52 -10.1(13) . . . . ? C84 P1 C75 C73 -48.9(14) . . . . ? C84 P1 C75 C77 134.1(10) . . . . ? C84 C45 C88 C47 0.0 . . . . ? C84 C5 C86 C47 0.0 . . . . ? C5 C86 C47 C88 0.0 . . . . ? C86 C47 C88 C45 0.0 . . . . ? C88 C45 C84 P1 -179.7(16) . . . . ? C88 C45 C84 C5 0.0 . . . . ? C67 C69 C71 C73 0.0 . . . . ? C69 C67 C77 C75 0.0 . . . . ? C69 C71 C73 C75 0.0 . . . . ? C71 C73 C75 P1 -176.9(14) . . . . ? C71 C73 C75 C77 0.0 . . . . ? C73 C75 C77 C67 0.0 . . . . ? C75 P1 C4 C1 -4.6(13) . . . . ? C75 P1 C4 C6 175.9(9) . . . . ? C75 P1 C14 C44 -68.3(11) . . . . ? C75 P1 C14 C52 108.9(11) . . . . ? C75 P1 C84 C45 127.2(11) . . . . ? C75 P1 C84 C5 -52.5(14) . . . . ? C77 C67 C69 C71 0.0 . . . . ? P2 C31 C33 C35 175.2(13) . . . . ? P2 C31 C42 C39 -175.3(13) . . . . ? P2 C55 C57 C59 -176.9(13) . . . . ? P2 C55 C65 C63 176.8(14) . . . . ? P2 C81 C83 C85 -179.1(15) . . . . ? C18 C66 C36 C68 0.0 . . . . ? C66 C18 C70 P2 175.3(13) . . . . ? C66 C18 C70 C2 0.0 . . . . ? C66 C36 C68 C2 0.0 . . . . ? C36 C68 C2 C70 0.0 . . . . ? C68 C2 C70 P2 -175.3(13) . . . . ? C68 C2 C70 C18 0.0 . . . . ? C70 P2 C31 C33 12.2(13) . . . . ? C70 P2 C31 C42 -172.5(9) . . . . ? C70 P2 C55 C57 69.9(11) . . . . ? C70 P2 C55 C65 -106.9(11) . . . . ? C70 P2 C81 C79 46.0(13) . . . . ? C70 P2 C81 C83 -134.9(11) . . . . ? C70 C18 C66 C36 0.0 . . . . ? C31 P2 C70 C18 -75.1(12) . . . . ? C31 P2 C70 C2 100.2(11) . . . . ? C31 P2 C55 C57 -51.1(13) . . . . ? C31 P2 C55 C65 132.1(10) . . . . ? C31 P2 C81 C79 167.5(10) . . . . ? C31 P2 C81 C83 -13.4(14) . . . . ? C31 C33 C35 C37 0.0 . . . . ? C33 C31 C42 C39 0.0 . . . . ? C33 C35 C37 C39 0.0 . . . . ? C35 C37 C39 C42 0.0 . . . . ? C37 C39 C42 C31 0.0 . . . . ? C42 C31 C33 C35 0.0 . . . . ? C55 P2 C70 C18 166.5(10) . . . . ? C55 P2 C70 C2 -18.2(13) . . . . ? C55 P2 C31 C33 132.5(10) . . . . ? C55 P2 C31 C42 -52.3(13) . . . . ? C55 P2 C81 C79 -73.8(12) . . . . ? C55 P2 C81 C83 105.3(12) . . . . ? C55 C57 C59 C61 0.0 . . . . ? C57 C55 C65 C63 0.0 . . . . ? C57 C59 C61 C63 0.0 . . . . ? C59 C61 C63 C65 0.0 . . . . ? C61 C63 C65 C55 0.0 . . . . ? C65 C55 C57 C59 0.0 . . . . ? C79 C81 C83 C85 0.0 . . . . ? C81 P2 C70 C18 46.2(13) . . . . ? C81 P2 C70 C2 -138.4(10) . . . . ? C81 P2 C31 C33 -106.6(12) . . . . ? C81 P2 C31 C42 68.7(12) . . . . ? C81 P2 C55 C57 -172.2(9) . . . . ? C81 P2 C55 C65 10.9(13) . . . . ? C81 C79 C40 C87 0.0 . . . . ? C81 C83 C85 C87 0.0 . . . . ? C83 C85 C87 C40 0.0 . . . . ? C85 C87 C40 C79 0.0 . . . . ? C40 C79 C81 P2 179.1(14) . . . . ? C40 C79 C81 C83 0.0 . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.000 0.000 0.2 0.1 ? 2 0.073 0.219 0.620 7.2 0.5 ? 3 -0.073 0.781 0.380 7.2 0.4 ? 4 0.010 0.031 0.030 0.0 0.0 ? 5 0.021 0.031 0.010 0.0 0.0 ? 6 0.255 0.979 0.385 10.0 1.1 ? 7 0.407 0.896 0.895 15.9 0.8 ? 8 0.482 0.641 0.383 9.1 1.4 ? 9 0.518 0.359 0.617 9.1 1.6 ? 10 0.593 0.104 0.105 15.9 0.8 ? 11 0.745 0.021 0.615 10.0 1.0 ? 12 0.979 0.969 0.990 0.0 0.0 ? 13 0.990 0.969 0.970 0.0 0.0 ?