#------------------------------------------------------------------------------ #$Date: 2026-05-29 00:31:41 +0100 (Fri, 29 May 2026) $ #$Revision: 306115 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/73/1577304.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_1577304 loop_ _publ_author_name 'Fidelius, Jannis' 'Taube, Clemens' 'Schwedtmann, Kai' 'Hennersdorf, Felix' 'Gomila, Rosa Maria' 'Frontera, Antonio' 'Wolf, Robert' 'Weigand, Jan J.' _publ_section_title ; Imidazoliumyl-Substituted Di-and Iso-Tetraphosphanes and Their Metal-Mediated Fragmentation Reactions ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D6SC02577C _journal_year 2026 _chemical_formula_moiety 'C52 H77 Au N4 P4, 2(C F3 O3 S), 1.5(C H2 Cl2), 0.5(C2 H3 N)' _chemical_formula_sum 'C56.5 H81.5 Au Cl3 F6 N4.5 O6 P4 S2' _chemical_formula_weight 1525.07 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-11-22 _audit_creation_method ; Olex2 1.3 (compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145) ; _audit_update_record ; 2026-01-21 deposited with the CCDC. 2026-05-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 109.614(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 25.5676(7) _cell_length_b 16.6234(3) _cell_length_c 17.3590(4) _cell_measurement_reflns_used 21019 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 76.5570 _cell_measurement_theta_min 3.2020 _cell_volume 6949.8(3) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.01(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.5700 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -56.00 20.00 0.50 4.00 -- -38.50 88.00-109.00 152 2 \w 4.00 69.00 0.50 4.00 -- 42.25 -88.00 133.00 130 3 \w 105.00 160.00 0.50 16.00 -- 111.00 88.00-109.00 110 4 \w 64.00 89.00 0.50 16.00 -- 111.00 -88.00 133.00 50 5 \w -110.00 -16.00 0.50 4.00 -- -38.50 -38.00 90.00 188 6 \w -67.00 34.00 0.50 4.00 -- -38.50 77.00 30.00 202 7 \w -23.00 4.00 0.50 4.00 -- 42.25 -38.00 120.00 54 8 \w 25.00 64.00 0.50 4.00 -- 42.25 -38.00 120.00 78 9 \w -30.00 -2.00 0.50 4.00 -- 42.25 -38.00 -30.00 56 10 \w -20.00 72.00 0.50 4.00 -- 42.25 -77.00-120.00 184 11 \w 63.00 122.00 0.50 16.00 -- 111.00-137.00 59.35 118 12 \w 67.00 135.00 0.50 16.00 -- 111.00 -45.00 150.00 136 13 \w 40.00 68.00 0.50 16.00 -- 111.00-125.00 120.00 56 14 \w 81.00 107.00 0.50 16.00 -- 111.00 -94.00 -90.00 52 15 \w 132.00 164.00 0.50 16.00 -- 111.00 77.00 120.00 64 16 \w 35.00 74.00 0.50 16.00 -- 111.00 -94.00 90.00 78 17 \w 80.00 107.00 0.50 16.00 -- 111.00 -94.00 150.00 54 18 \w 73.00 106.00 0.50 16.00 -- 111.00-125.00 0.00 66 19 \w 110.00 137.00 0.50 16.00 -- 111.00 125.00 -30.00 54 20 \w 31.00 75.00 0.50 16.00 -- 111.00 -94.00 -90.00 88 21 \w 41.00 88.00 0.50 16.00 -- 111.00-125.00 150.00 94 22 \w 109.00 142.00 0.50 16.00 -- 111.00 -77.00 -90.00 66 23 \w 98.00 138.00 0.50 16.00 -- 111.00 125.00-150.00 80 24 \w 40.00 107.00 0.50 16.00 -- 111.00 -94.00-150.00 134 25 \w 87.00 112.00 0.50 16.00 -- 111.00-125.00-180.00 50 26 \w 31.00 151.00 0.50 16.00 -- 111.00 -15.00-120.00 240 27 \w 48.00 75.00 0.50 16.00 -- 111.00 -94.00-120.00 54 28 \w 80.00 105.00 0.50 16.00 -- 111.00 -94.00-120.00 50 29 \w 53.00 108.00 0.50 16.00 -- 111.00 -77.00 -90.00 110 30 \w 81.00 107.00 0.50 16.00 -- 111.00 -94.00 90.00 52 31 \w 54.00 81.00 0.50 16.00 -- 111.00-125.00 30.00 54 32 \w 61.00 88.00 0.50 16.00 -- 111.00 -94.00-180.00 54 33 \w 42.00 120.00 0.50 16.00 -- 111.00-136.00 104.93 156 34 \w 66.00 126.00 0.50 16.00 -- 111.00 -45.00 60.00 120 35 \w 32.00 155.00 0.50 16.00 -- 111.00 -15.00 90.00 246 36 \w 107.00 134.00 0.50 16.00 -- 111.00 77.00 -90.00 54 37 \w 140.00 174.00 0.50 16.00 -- 111.00 77.00 -90.00 68 38 \w 80.00 107.00 0.50 16.00 -- 111.00 -94.00 60.00 54 39 \w 41.00 135.00 0.50 16.00 -- 111.00 -45.00 -90.00 188 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0566900000 _diffrn_orient_matrix_UB_12 0.0059550000 _diffrn_orient_matrix_UB_13 -0.0687852000 _diffrn_orient_matrix_UB_21 -0.0113018000 _diffrn_orient_matrix_UB_22 -0.0891047000 _diffrn_orient_matrix_UB_23 0.0129270000 _diffrn_orient_matrix_UB_31 -0.0274334000 _diffrn_orient_matrix_UB_32 0.0246407000 _diffrn_orient_matrix_UB_33 0.0630738000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0656 _diffrn_reflns_av_unetI/netI 0.0430 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 72425 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.251 _diffrn_reflns_theta_min 3.230 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 7.010 _exptl_absorpt_correction_T_max 0.904 _exptl_absorpt_correction_T_min 0.522 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.458 _exptl_crystal_description plate _exptl_crystal_F_000 3104 _exptl_crystal_size_max 0.241 _exptl_crystal_size_mid 0.139 _exptl_crystal_size_min 0.021 _refine_diff_density_max 2.390 _refine_diff_density_min -2.026 _refine_diff_density_rms 0.114 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 861 _refine_ls_number_reflns 12719 _refine_ls_number_restraints 346 _refine_ls_restrained_S_all 1.060 _refine_ls_R_factor_all 0.0571 _refine_ls_R_factor_gt 0.0502 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+20.4258P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1281 _refine_ls_wR_factor_ref 0.1331 _reflns_Friedel_coverage 0.000 _reflns_number_gt 11189 _reflns_number_total 12719 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6sc02577c2.cif _cod_data_source_block jjw1312 _cod_original_formula_sum 'C56.50 H81.50 Au Cl3 F6 N4.50 O6 P4 S2' _cod_database_code 1577304 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula C56.5H81.5AuCl3F6N4.5O6P4S2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _reflns_odcompleteness_completeness 99.86 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 74.33 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Uiso/Uaniso restraints and constraints S2A \\sim F4A \\sim F5A \\sim F6A \\sim O4A \\sim O5A \\sim O6A \\sim C54A \\sim S2B \\sim F4B \\sim F5B \\sim F6B \\sim O4B \\sim O5B \\sim O6B \\sim C54B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A N5 \\sim C57 \\sim C58: within 3A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 3A 3. Rigid body (RIGU) restrains S2A, F4A, F5A, F6A, O4A, O5A, O6A, C54A, S2B, F4B, F5B, F6B, O4B, O5B, O6B, C54B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 4. Others Sof(C54B)=Sof(S2B)=Sof(O6B)=Sof(O5B)=Sof(O4B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1- FVAR(1) Sof(S2A)=Sof(F4A)=Sof(F6A)=Sof(O6A)=Sof(O4A)=Sof(O5A)=Sof(F5A)=Sof(C54A)= FVAR(1) Fixed Sof: Cl3(0.5) Cl4(0.5) C56(0.5) H56A(0.5) H56B(0.5) N5(0.5) C58(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5) 5.a Ternary CH refined with riding coordinates: C2(H2), C12(H12), C9(H9), C29(H29), C19(H19), C26(H26) 5.b Secondary CH2 refined with riding coordinates: C30(H30A,H30B), C13(H13A,H13B), C17(H17A,H17B), C31(H31A,H31B), C16(H16A, H16B), C33(H33A,H33B), C15(H15A,H15B), C14(H14A,H14B), C34(H34A,H34B), C32(H32A,H32B), C55(H55A,H55B), C56(H56A,H56B) 5.c Aromatic/amide H refined with riding coordinates: C38(H38), C48(H48), C45(H45), C49(H49), C46(H46), C42(H42), C39(H39), C37(H37), C52(H52), C44(H44), C40(H40), C36(H36), C50(H50), C43(H43), C51(H51) 5.d Idealised Me refined as rotating group: C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C3(H3A,H3B,H3C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C27(H27A,H27B, H27C), C57(H57A,H57B,H57C) ; _shelx_res_file ; TITL jjw1312_a.res in P2(1)/c jjw1312.res created by SHELXL-2018/3 at 14:19:22 on 22-Nov-2020 REM Old TITL jjw1312 in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.111, Rweak 0.013, Alpha 0.026 REM 0.560 for 520 systematic absences, Orientation as input REM Formula found by SHELXT: C61 N9 O3 F3 S2 Cl5 Au CELL 1.54184 25.5676 16.6234 17.359 90 109.614 90 ZERR 4 0.0007 0.0003 0.0004 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Au Cl F N O P S UNIT 226 326 4 12 24 18 24 16 8 SIMU O4A S2A O6A O5A C54A F5A F4A F6A C54B S2B F4B F5B F6B O6B O5B O4B RIGU O4A S2A O6A O5A C54A F5A F4A F6A C54B S2B F4B F5B F6B O6B O5B O4B SIMU 0.02 0.02 3 C57 C58 N5 L.S. 20 PLAN 24 CONF BOND list 4 MORE -1 BOND $H fmap 2 TEMP 100 acta SHEL 1000 0.83 OMIT -1 3 1 REM REM REM WGHT 0.064300 20.425798 FVAR 0.13856 0.59970 AU1 3 0.806104 0.409363 0.297840 11.00000 0.02681 0.03025 = 0.03255 0.00301 0.00555 0.00360 P4 8 0.882630 0.337687 0.375854 11.00000 0.02622 0.02735 = 0.02631 0.00049 0.00484 0.00296 P2 8 0.723365 0.465383 0.212587 11.00000 0.02703 0.03314 = 0.04412 0.00611 0.00453 0.00234 P1 8 0.752716 0.569057 0.158610 11.00000 0.02976 0.03103 = 0.04348 0.00365 0.00634 0.00061 P3 8 0.688522 0.546231 0.283838 11.00000 0.03011 0.03314 = 0.06025 0.00589 0.01155 0.00348 S1 9 0.930385 0.859884 0.423127 11.00000 0.03842 0.03326 = 0.05974 -0.00879 0.01242 0.00120 CL1 4 0.627798 0.364681 -0.016120 11.00000 0.06125 0.05925 = 0.08039 -0.00684 0.00852 -0.00145 CL2 4 0.564898 0.384596 0.093982 11.00000 0.07133 0.14947 = 0.11505 -0.05030 0.02423 0.00096 PART 1 S2A 9 0.666580 0.113853 0.127121 21.00000 0.06126 0.06933 = 0.05694 -0.00149 0.02134 0.00446 PART 0 N1 6 0.865798 0.568177 0.180039 11.00000 0.03216 0.02572 = 0.04117 0.00198 0.00849 -0.00149 N2 6 0.826020 0.468214 0.101206 11.00000 0.03789 0.03005 = 0.03107 0.00055 0.00610 -0.00102 F1 5 0.836134 0.921437 0.423865 11.00000 0.07907 0.05898 = 0.11767 0.01947 0.06456 0.02178 F2 5 0.865638 0.825850 0.508786 11.00000 0.10701 0.07041 = 0.08829 0.02195 0.05180 0.00114 F3 5 0.830479 0.798467 0.381929 11.00000 0.05777 0.07242 = 0.11279 -0.00549 0.00845 -0.02220 O1 7 0.917522 0.888590 0.340321 11.00000 0.07797 0.06487 = 0.05990 -0.00708 0.03595 0.00244 N3 6 0.630155 0.410090 0.323057 11.00000 0.03256 0.04361 = 0.05398 -0.00081 0.01213 -0.00070 O2 7 0.957512 0.918008 0.485492 11.00000 0.07492 0.04975 = 0.06607 -0.01473 0.00915 -0.01622 C7 1 0.881341 0.468483 0.106291 11.00000 0.04259 0.03357 = 0.03855 0.00506 0.01144 0.00307 C38 1 0.903305 0.351515 0.650027 11.00000 0.04614 0.03749 = 0.02890 -0.00209 0.00958 -0.00375 AFIX 43 H38 2 0.906952 0.353570 0.705128 11.00000 -1.20000 AFIX 0 N4 6 0.578022 0.511583 0.267436 11.00000 0.03066 0.04912 = 0.06090 -0.00188 0.00785 0.00319 C48 1 0.918903 0.177319 0.383779 11.00000 0.03569 0.02698 = 0.03243 0.00147 0.01247 0.00308 AFIX 43 H48 2 0.953117 0.195834 0.418087 11.00000 -1.20000 AFIX 0 C45 1 1.004979 0.368892 0.277385 11.00000 0.04579 0.03299 = 0.04122 -0.00004 0.01989 0.00290 AFIX 43 H45 2 1.011807 0.351870 0.230613 11.00000 -1.20000 AFIX 0 C47 1 0.875310 0.231622 0.350048 11.00000 0.03161 0.02815 = 0.02848 -0.00115 0.01145 -0.00060 C49 1 0.911050 0.095875 0.366014 11.00000 0.04885 0.03015 = 0.03902 0.00279 0.02382 0.00529 AFIX 43 H49 2 0.939708 0.059718 0.389693 11.00000 -1.20000 AFIX 0 C41 1 0.947603 0.367616 0.362677 11.00000 0.02630 0.02243 = 0.03834 0.00161 0.00778 0.00490 C5 1 0.906313 0.530618 0.155763 11.00000 0.03371 0.03205 = 0.04114 0.00551 0.01049 0.00193 C46 1 0.957509 0.343208 0.291788 11.00000 0.03694 0.03392 = 0.02978 -0.00022 0.00741 0.00081 AFIX 43 H46 2 0.932307 0.309799 0.254346 11.00000 -1.20000 AFIX 0 C42 1 0.984682 0.418714 0.416667 11.00000 0.03568 0.03748 = 0.03198 -0.00367 0.00884 -0.00159 AFIX 43 H42 2 0.977911 0.435705 0.463492 11.00000 -1.20000 AFIX 0 C39 1 0.944370 0.315938 0.625732 11.00000 0.03768 0.02989 = 0.03214 0.00152 0.00512 -0.00359 AFIX 43 H39 2 0.975533 0.294113 0.664890 11.00000 -1.20000 AFIX 0 C2 1 0.874954 0.634848 0.240870 11.00000 0.03733 0.03064 = 0.04105 -0.00366 0.00514 0.00060 AFIX 13 H2 2 0.838423 0.648745 0.243816 11.00000 -1.20000 AFIX 0 C37 1 0.856508 0.384181 0.591231 11.00000 0.04118 0.03723 = 0.03547 -0.00537 0.01525 -0.00140 AFIX 43 H37 2 0.828872 0.408285 0.607019 11.00000 -1.20000 AFIX 0 C52 1 0.824965 0.202789 0.297015 11.00000 0.03366 0.03711 = 0.03309 -0.00112 0.01018 -0.00241 AFIX 43 H52 2 0.795944 0.238545 0.273909 11.00000 -1.20000 AFIX 0 C44 1 1.042436 0.419864 0.332273 11.00000 0.03432 0.03644 = 0.05263 0.00208 0.01701 -0.00258 AFIX 43 H44 2 1.074238 0.436915 0.322365 11.00000 -1.20000 AFIX 0 C40 1 0.939477 0.312539 0.543589 11.00000 0.03192 0.03109 = 0.03031 -0.00077 0.00603 0.00070 AFIX 43 H40 2 0.967323 0.288866 0.527966 11.00000 -1.20000 AFIX 0 C4 1 0.909912 0.605828 0.325535 11.00000 0.04233 0.03798 = 0.04318 -0.00017 0.01123 -0.00522 AFIX 137 H4A 2 0.893202 0.558715 0.339305 11.00000 -1.50000 H4B 2 0.911999 0.647393 0.364851 11.00000 -1.50000 H4C 2 0.946617 0.593045 0.325930 11.00000 -1.50000 AFIX 0 O3 7 0.950913 0.779527 0.437648 11.00000 0.05467 0.04504 = 0.13451 -0.01522 0.01020 0.01444 C1 1 0.816957 0.530091 0.146182 11.00000 0.03304 0.02865 = 0.03641 0.00310 0.00857 0.00053 C8 1 0.907107 0.411106 0.064204 11.00000 0.05230 0.04555 = 0.04424 -0.00370 0.01994 0.00438 AFIX 137 H8A 2 0.913959 0.360909 0.093231 11.00000 -1.50000 H8B 2 0.941559 0.432854 0.062799 11.00000 -1.50000 H8C 2 0.882479 0.402424 0.009346 11.00000 -1.50000 AFIX 0 C6 1 0.965111 0.557293 0.177297 11.00000 0.03567 0.04055 = 0.05291 0.00479 0.01159 -0.00217 AFIX 137 H6A 2 0.966600 0.605892 0.148231 11.00000 -1.50000 H6B 2 0.986299 0.516132 0.162464 11.00000 -1.50000 H6C 2 0.980327 0.567045 0.235075 11.00000 -1.50000 AFIX 0 C35 1 0.892340 0.344984 0.484353 11.00000 0.03396 0.02656 = 0.02661 -0.00164 0.00590 -0.00220 C36 1 0.851324 0.380541 0.508552 11.00000 0.03322 0.02811 = 0.03756 0.00034 0.01040 -0.00238 AFIX 43 H36 2 0.820070 0.402173 0.469417 11.00000 -1.20000 AFIX 0 C50 1 0.860810 0.068369 0.313285 11.00000 0.05559 0.03085 = 0.04269 -0.00429 0.02442 -0.00933 AFIX 43 H50 2 0.855966 0.013795 0.301206 11.00000 -1.20000 AFIX 0 C43 1 1.032096 0.445159 0.401945 11.00000 0.03498 0.03852 = 0.04777 -0.00537 0.01085 -0.00837 AFIX 43 H43 2 1.056783 0.479694 0.438713 11.00000 -1.20000 AFIX 0 C18 1 0.631115 0.484242 0.292663 11.00000 0.02799 0.04166 = 0.05266 0.00120 0.01049 0.00166 C11 1 0.800585 0.322952 0.091646 11.00000 0.05689 0.03117 = 0.04263 -0.00440 0.01007 -0.00091 AFIX 137 H11A 2 0.825435 0.301320 0.065977 11.00000 -1.50000 H11B 2 0.768538 0.288902 0.080068 11.00000 -1.50000 H11C 2 0.819150 0.325602 0.149697 11.00000 -1.50000 AFIX 0 C30 1 0.786007 0.602120 0.396347 11.00000 0.03585 0.04139 = 0.06632 0.00222 0.01262 0.00168 AFIX 23 H30A 2 0.805709 0.575262 0.364691 11.00000 -1.20000 H30B 2 0.774697 0.654782 0.372506 11.00000 -1.20000 AFIX 0 C51 1 0.817391 0.121683 0.278099 11.00000 0.04359 0.03943 = 0.04130 -0.00562 0.01514 -0.01110 AFIX 43 H51 2 0.783678 0.103107 0.242301 11.00000 -1.20000 AFIX 0 C12 1 0.703630 0.574447 0.051426 11.00000 0.03797 0.03295 = 0.04772 0.00512 -0.00070 0.00076 AFIX 13 H12 2 0.702066 0.522181 0.024626 11.00000 -1.20000 AFIX 0 C9 1 0.782539 0.407139 0.058618 11.00000 0.04465 0.03234 = 0.03809 -0.00047 0.00796 -0.00426 AFIX 13 H9 2 0.749193 0.420214 0.071963 11.00000 -1.20000 AFIX 0 C29 1 0.734438 0.552920 0.392860 11.00000 0.03792 0.03297 = 0.05645 -0.00161 0.00988 0.00236 AFIX 13 H29 2 0.745882 0.498668 0.413880 11.00000 -1.20000 AFIX 0 C22 1 0.577051 0.389875 0.317000 11.00000 0.04077 0.05250 = 0.06843 -0.00266 0.01907 -0.00655 C10 1 0.766936 0.413528 -0.033616 11.00000 0.05944 0.05180 = 0.03958 -0.00885 0.00665 -0.01151 AFIX 137 H10A 2 0.759282 0.468671 -0.049934 11.00000 -1.50000 H10B 2 0.734524 0.381502 -0.059419 11.00000 -1.50000 H10C 2 0.797135 0.394450 -0.049816 11.00000 -1.50000 AFIX 0 PART 1 F4A 5 0.603077 0.130936 0.217100 21.00000 0.07066 0.09307 = 0.11509 -0.03033 0.05203 -0.02368 F6A 5 0.687710 0.073894 0.284217 21.00000 0.08237 0.13644 = 0.06378 0.00125 0.03017 -0.02516 PART 0 C3 1 0.897051 0.710157 0.212876 11.00000 0.04967 0.03269 = 0.04949 0.00333 0.00657 -0.00070 AFIX 137 H3A 2 0.933909 0.700225 0.212316 11.00000 -1.50000 H3B 2 0.897910 0.753541 0.249782 11.00000 -1.50000 H3C 2 0.873300 0.724303 0.158837 11.00000 -1.50000 AFIX 0 C13 1 0.645685 0.596328 0.054248 11.00000 0.03823 0.05169 = 0.05850 0.01659 -0.00153 -0.00152 AFIX 23 H13A 2 0.632713 0.553997 0.081822 11.00000 -1.20000 H13B 2 0.647962 0.645760 0.084899 11.00000 -1.20000 AFIX 0 C24 1 0.543718 0.452855 0.281494 11.00000 0.03422 0.06204 = 0.07043 -0.00606 0.01294 -0.00642 C17 1 0.723796 0.638579 0.005249 11.00000 0.05208 0.04469 = 0.05258 0.01412 0.00827 0.00314 AFIX 23 H17A 2 0.759412 0.622724 0.001642 11.00000 -1.20000 H17B 2 0.728750 0.689097 0.034807 11.00000 -1.20000 AFIX 0 C19 1 0.680997 0.359988 0.357950 11.00000 0.03555 0.04268 = 0.06892 0.01183 0.01550 -0.00053 AFIX 13 H19 2 0.711395 0.390044 0.348897 11.00000 -1.20000 AFIX 0 C21 1 0.696244 0.351840 0.451904 11.00000 0.04739 0.07424 = 0.07383 0.03161 0.00728 -0.00590 AFIX 137 H21A 2 0.668625 0.319982 0.463926 11.00000 -1.50000 H21B 2 0.697749 0.404277 0.475722 11.00000 -1.50000 H21C 2 0.731800 0.326214 0.474242 11.00000 -1.50000 AFIX 0 PART 1 O6A 7 0.694797 0.186551 0.156707 21.00000 0.05706 0.07549 = 0.07861 0.00604 0.03064 -0.00517 PART 0 C53 1 0.862396 0.850276 0.434394 11.00000 0.05383 0.04557 = 0.07004 0.00789 0.02307 -0.00322 C20 1 0.677456 0.280888 0.314105 11.00000 0.05941 0.03795 = 0.11438 0.00075 0.03637 0.00211 AFIX 137 H20A 2 0.713762 0.257291 0.328829 11.00000 -1.50000 H20B 2 0.663256 0.289744 0.256111 11.00000 -1.50000 H20C 2 0.653092 0.245229 0.329441 11.00000 -1.50000 AFIX 0 C26 1 0.561113 0.593699 0.231634 11.00000 0.03655 0.05236 = 0.08533 0.00885 0.00822 0.00992 AFIX 13 H26 2 0.594814 0.618619 0.227526 11.00000 -1.20000 AFIX 0 C23 1 0.559871 0.312485 0.346096 11.00000 0.04269 0.07395 = 0.11391 0.01843 0.02702 -0.01013 AFIX 137 H23A 2 0.564404 0.268957 0.312541 11.00000 -1.50000 H23B 2 0.521640 0.315947 0.342493 11.00000 -1.50000 H23C 2 0.582577 0.303042 0.401867 11.00000 -1.50000 AFIX 0 C31 1 0.824219 0.611520 0.484172 11.00000 0.04533 0.03873 = 0.08110 -0.01003 0.00676 -0.00244 AFIX 23 H31A 2 0.838064 0.559115 0.506347 11.00000 -1.20000 H31B 2 0.855780 0.644571 0.485515 11.00000 -1.20000 AFIX 0 C16 1 0.682025 0.649867 -0.080635 11.00000 0.08619 0.05667 = 0.05342 0.01873 0.00946 0.00433 AFIX 23 H16A 2 0.694628 0.692731 -0.108046 11.00000 -1.20000 H16B 2 0.679966 0.600832 -0.111807 11.00000 -1.20000 AFIX 0 C25 1 0.482136 0.461793 0.263045 11.00000 0.03720 0.08896 = 0.10533 0.00048 0.01972 0.00009 AFIX 137 H25A 2 0.475218 0.505174 0.294845 11.00000 -1.50000 H25B 2 0.467373 0.412767 0.276594 11.00000 -1.50000 H25C 2 0.464537 0.473141 0.205927 11.00000 -1.50000 AFIX 0 C33 1 0.742424 0.604270 0.531542 11.00000 0.08403 0.08619 = 0.08159 -0.04545 0.03609 -0.01970 AFIX 23 H33A 2 0.722824 0.633365 0.561933 11.00000 -1.20000 H33B 2 0.752649 0.552048 0.557099 11.00000 -1.20000 AFIX 0 C15 1 0.625238 0.670139 -0.078386 11.00000 0.07661 0.05578 = 0.06967 0.02477 -0.00716 0.00131 AFIX 23 H15A 2 0.599443 0.674255 -0.133873 11.00000 -1.20000 H15B 2 0.626519 0.721963 -0.052134 11.00000 -1.20000 AFIX 0 C14 1 0.604652 0.607115 -0.032527 11.00000 0.04567 0.06366 = 0.07404 0.02333 -0.00788 0.00113 AFIX 23 H14A 2 0.599965 0.556312 -0.061552 11.00000 -1.20000 H14B 2 0.568803 0.623224 -0.029984 11.00000 -1.20000 AFIX 0 C34 1 0.703905 0.592597 0.444007 11.00000 0.05267 0.05580 = 0.08670 -0.02076 0.02988 -0.00250 AFIX 23 H34A 2 0.672659 0.559350 0.443708 11.00000 -1.20000 H34B 2 0.689620 0.644363 0.420446 11.00000 -1.20000 AFIX 0 C28 1 0.519614 0.589801 0.143798 11.00000 0.06190 0.08898 = 0.09346 0.01841 -0.00403 0.01969 AFIX 137 H28A 2 0.483503 0.575968 0.145250 11.00000 -1.50000 H28B 2 0.531514 0.549761 0.113409 11.00000 -1.50000 H28C 2 0.517942 0.641243 0.117946 11.00000 -1.50000 AFIX 0 C32 1 0.794319 0.649745 0.536167 11.00000 0.07196 0.05680 = 0.09259 -0.03628 0.01676 -0.01183 AFIX 23 H32A 2 0.784599 0.704649 0.518086 11.00000 -1.20000 H32B 2 0.818912 0.651456 0.592548 11.00000 -1.20000 AFIX 0 C27 1 0.542992 0.646232 0.289430 11.00000 0.06935 0.06223 = 0.12675 -0.01132 0.02125 0.01626 AFIX 137 H27A 2 0.538338 0.700580 0.269580 11.00000 -1.50000 H27B 2 0.570738 0.644736 0.342828 11.00000 -1.50000 H27C 2 0.508421 0.626662 0.292500 11.00000 -1.50000 AFIX 0 PART 1 O4A 7 0.700809 0.046551 0.120274 21.00000 0.08364 0.07237 = 0.06734 -0.00634 0.02779 0.01099 O5A 7 0.615341 0.124816 0.058270 21.00000 0.07058 0.08458 = 0.07117 -0.00670 0.01902 -0.00192 PART 0 C55 1 0.613443 0.327308 0.068935 11.00000 0.09142 0.07257 = 0.09225 -0.00455 0.02504 0.00566 AFIX 23 H55A 2 0.599784 0.272615 0.057684 11.00000 -1.20000 H55B 2 0.647583 0.325789 0.115425 11.00000 -1.20000 AFIX 0 PART 1 F5A 5 0.619310 0.006453 0.192910 21.00000 0.10899 0.09205 = 0.11527 -0.01157 0.05779 -0.03011 C54A 1 0.639707 0.085981 0.207693 21.00000 0.06029 0.09459 = 0.06126 -0.01620 0.03669 -0.02424 PART 2 C54B 1 0.663626 0.025108 0.208409 -21.00000 0.06049 0.11932 = 0.14493 0.01864 0.03135 -0.02855 S2B 9 0.633762 0.096992 0.140154 -21.00000 0.08169 0.13114 = 0.10996 0.00310 0.03065 -0.03485 O6B 7 0.613287 0.046993 0.057342 -21.00000 0.24009 0.16339 = 0.12933 -0.02281 0.05237 -0.09939 O5B 7 0.586262 0.120775 0.150268 -21.00000 0.07829 0.18301 = 0.18682 0.03206 0.03633 0.01364 O4B 7 0.673402 0.163211 0.155160 -21.00000 0.10675 0.09433 = 0.15604 -0.01858 0.05468 -0.01693 F4B 5 0.668691 0.062816 0.275888 -21.00000 0.15728 0.15392 = 0.13608 0.00573 0.01168 -0.02911 F5B 5 0.708488 -0.003864 0.205768 -21.00000 0.09151 0.08125 = 0.39445 -0.01308 0.10249 -0.03126 F6B 5 0.631911 -0.038474 0.213913 -21.00000 0.05602 0.11196 = 0.23500 0.02132 0.04070 -0.01807 PART 0 CL3 4 0.520154 0.782514 -0.019048 10.50000 0.11254 0.09275 = 0.20509 0.00646 0.08307 0.00316 CL4 4 0.563791 0.941398 -0.015645 10.50000 0.16892 0.13985 = 0.22095 -0.08668 0.13631 -0.08188 C56 1 0.523755 0.876363 0.011226 10.50000 0.07696 0.16128 = 0.04782 -0.00785 0.01713 -0.03381 AFIX 23 H56A 2 0.535798 0.875934 0.070501 10.50000 -1.20000 H56B 2 0.486287 0.897757 -0.007850 10.50000 -1.20000 AFIX 0 N5 6 0.601039 0.794595 0.191710 10.50000 0.06670 0.07895 = 0.08835 -0.00405 0.01781 0.01635 C58 1 0.640506 0.806421 0.203829 10.50000 0.09910 0.11584 = 0.05192 -0.00982 0.02336 0.02115 C57 1 0.702032 0.813274 0.215670 10.50000 0.12509 0.17564 = 0.04488 -0.00633 0.03059 0.00427 AFIX 137 H57A 2 0.709031 0.790674 0.169173 10.50000 -1.50000 H57B 2 0.723154 0.784579 0.264120 10.50000 -1.50000 H57C 2 0.712752 0.868896 0.221192 10.50000 -1.50000 AFIX 0 HKLF 4 REM jjw1312_a.res in P2(1)/c REM wR2 = 0.1331, GooF = S = 1.066, Restrained GooF = 1.060 for all data REM R1 = 0.0502 for 11189 Fo > 4sig(Fo) and 0.0571 for all 12719 data REM 861 parameters refined using 346 restraints END WGHT 0.0643 20.4258 REM Highest difference peak 2.390, deepest hole -2.026, 1-sigma level 0.114 Q1 1 0.8407 0.4124 0.3012 11.00000 0.05 2.39 Q2 1 0.7691 0.4142 0.3019 11.00000 0.05 1.41 Q3 1 0.8010 0.4291 0.3308 11.00000 0.05 1.31 Q4 1 0.5627 0.7955 0.0895 11.00000 0.05 0.98 Q5 1 0.7321 0.7795 0.2133 11.00000 0.05 0.97 Q6 1 0.8034 0.4415 0.2617 11.00000 0.05 0.88 Q7 1 0.6997 0.8612 0.2115 11.00000 0.05 0.84 Q8 1 0.5510 0.3267 0.0657 11.00000 0.05 0.79 Q9 1 0.6959 0.7680 0.2165 11.00000 0.05 0.75 Q10 1 0.6583 0.7920 0.2020 11.00000 0.05 0.73 Q11 1 0.6015 0.7792 0.2182 11.00000 0.05 0.69 Q12 1 0.8105 0.3759 0.3671 11.00000 0.05 0.68 Q13 1 0.8102 0.3587 0.2486 11.00000 0.05 0.64 Q14 1 0.5626 0.8730 0.0158 11.00000 0.05 0.63 Q15 1 0.6129 0.7891 0.1550 11.00000 0.05 0.63 Q16 1 0.8001 0.3765 0.2329 11.00000 0.05 0.62 Q17 1 0.8966 0.8606 0.4339 11.00000 0.05 0.61 Q18 1 0.5229 0.9253 -0.0038 11.00000 0.05 0.59 Q19 1 0.7901 0.5660 0.1678 11.00000 0.05 0.59 Q20 1 0.6517 0.8276 0.2080 11.00000 0.05 0.58 Q21 1 0.6084 0.3645 0.0237 11.00000 0.05 0.58 Q22 1 0.9089 0.8167 0.5286 11.00000 0.05 0.57 Q23 1 0.5099 0.8769 -0.0065 11.00000 0.05 0.56 Q24 1 0.5422 0.8314 0.0142 11.00000 0.05 0.56 ; _shelx_res_checksum 30805 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 2.499 _oxdiff_exptl_absorpt_empirical_full_min 0.552 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Au1 Au 0.80610(2) 0.40936(2) 0.29784(2) 0.03099(8) Uani 1 1 d . . . . . P4 P 0.88263(5) 0.33769(7) 0.37585(7) 0.0276(2) Uani 1 1 d . . . . . P2 P 0.72337(5) 0.46538(8) 0.21259(9) 0.0366(3) Uani 1 1 d . . . . . P1 P 0.75272(6) 0.56906(8) 0.15861(9) 0.0363(3) Uani 1 1 d . . . . . P3 P 0.68852(6) 0.54623(9) 0.28384(10) 0.0421(3) Uani 1 1 d . . . . . S1 S 0.93038(6) 0.85988(9) 0.42313(10) 0.0448(3) Uani 1 1 d . . . . . Cl1 Cl 0.62780(8) 0.36468(12) -0.01612(13) 0.0708(5) Uani 1 1 d . . . . . Cl2 Cl 0.56490(11) 0.3846(2) 0.0940(2) 0.1137(10) Uani 1 1 d . . . . . S2A S 0.66658(16) 0.1139(3) 0.1271(2) 0.0621(11) Uani 0.600(7) 1 d . U P A 1 N1 N 0.86580(18) 0.5682(3) 0.1800(3) 0.0340(9) Uani 1 1 d . . . . . N2 N 0.82602(19) 0.4682(3) 0.1012(3) 0.0344(9) Uani 1 1 d . . . . . F1 F 0.8361(2) 0.9214(3) 0.4239(4) 0.0773(14) Uani 1 1 d . . . . . F2 F 0.8656(2) 0.8259(3) 0.5088(3) 0.0838(15) Uani 1 1 d . . . . . F3 F 0.8305(2) 0.7985(3) 0.3819(4) 0.0861(15) Uani 1 1 d . . . . . O1 O 0.9175(2) 0.8886(3) 0.3403(3) 0.0644(13) Uani 1 1 d . . . . . N3 N 0.6302(2) 0.4101(3) 0.3231(3) 0.0440(11) Uani 1 1 d . . . . . O2 O 0.9575(2) 0.9180(3) 0.4855(3) 0.0672(14) Uani 1 1 d . . . . . C7 C 0.8813(2) 0.4685(3) 0.1063(3) 0.0388(12) Uani 1 1 d . . . . . C38 C 0.9033(2) 0.3515(3) 0.6500(3) 0.0383(12) Uani 1 1 d . . . . . H38 H 0.906952 0.353570 0.705128 0.046 Uiso 1 1 calc R U . . . N4 N 0.5780(2) 0.5116(3) 0.2674(3) 0.0488(12) Uani 1 1 d . . . . . C48 C 0.9189(2) 0.1773(3) 0.3838(3) 0.0314(10) Uani 1 1 d . . . . . H48 H 0.953117 0.195834 0.418087 0.038 Uiso 1 1 calc R U . . . C45 C 1.0050(2) 0.3689(3) 0.2774(3) 0.0387(12) Uani 1 1 d . . . . . H45 H 1.011807 0.351870 0.230613 0.046 Uiso 1 1 calc R U . . . C47 C 0.8753(2) 0.2316(3) 0.3500(3) 0.0291(10) Uani 1 1 d . . . . . C49 C 0.9110(3) 0.0959(3) 0.3660(3) 0.0371(12) Uani 1 1 d . . . . . H49 H 0.939708 0.059718 0.389693 0.044 Uiso 1 1 calc R U . . . C41 C 0.9476(2) 0.3676(3) 0.3627(3) 0.0298(10) Uani 1 1 d . . . . . C5 C 0.9063(2) 0.5306(3) 0.1558(3) 0.0362(11) Uani 1 1 d . . . . . C46 C 0.9575(2) 0.3432(3) 0.2918(3) 0.0345(11) Uani 1 1 d . . . . . H46 H 0.932307 0.309799 0.254346 0.041 Uiso 1 1 calc R U . . . C42 C 0.9847(2) 0.4187(3) 0.4167(3) 0.0357(11) Uani 1 1 d . . . . . H42 H 0.977911 0.435705 0.463492 0.043 Uiso 1 1 calc R U . . . C39 C 0.9444(2) 0.3159(3) 0.6257(3) 0.0349(11) Uani 1 1 d . . . . . H39 H 0.975533 0.294113 0.664890 0.042 Uiso 1 1 calc R U . . . C2 C 0.8750(2) 0.6348(3) 0.2409(3) 0.0384(12) Uani 1 1 d . . . . . H2 H 0.838423 0.648745 0.243816 0.046 Uiso 1 1 calc R U . . . C37 C 0.8565(2) 0.3842(3) 0.5912(3) 0.0374(11) Uani 1 1 d . . . . . H37 H 0.828872 0.408285 0.607019 0.045 Uiso 1 1 calc R U . . . C52 C 0.8250(2) 0.2028(3) 0.2970(3) 0.0349(11) Uani 1 1 d . . . . . H52 H 0.795944 0.238545 0.273909 0.042 Uiso 1 1 calc R U . . . C44 C 1.0424(2) 0.4199(3) 0.3323(4) 0.0405(12) Uani 1 1 d . . . . . H44 H 1.074238 0.436915 0.322365 0.049 Uiso 1 1 calc R U . . . C40 C 0.9395(2) 0.3125(3) 0.5436(3) 0.0322(10) Uani 1 1 d . . . . . H40 H 0.967323 0.288866 0.527966 0.039 Uiso 1 1 calc R U . . . C4 C 0.9099(3) 0.6058(4) 0.3255(4) 0.0419(12) Uani 1 1 d . . . . . H4A H 0.893202 0.558715 0.339305 0.063 Uiso 1 1 calc R U . . . H4B H 0.911999 0.647393 0.364851 0.063 Uiso 1 1 calc R U . . . H4C H 0.946617 0.593045 0.325930 0.063 Uiso 1 1 calc R U . . . O3 O 0.9509(2) 0.7795(3) 0.4376(5) 0.0835(19) Uani 1 1 d . . . . . C1 C 0.8170(2) 0.5301(3) 0.1462(3) 0.0335(10) Uani 1 1 d . . . . . C8 C 0.9071(3) 0.4111(4) 0.0642(4) 0.0464(14) Uani 1 1 d . . . . . H8A H 0.913959 0.360909 0.093231 0.070 Uiso 1 1 calc R U . . . H8B H 0.941559 0.432854 0.062799 0.070 Uiso 1 1 calc R U . . . H8C H 0.882479 0.402424 0.009346 0.070 Uiso 1 1 calc R U . . . C6 C 0.9651(2) 0.5573(4) 0.1773(4) 0.0439(13) Uani 1 1 d . . . . . H6A H 0.966600 0.605892 0.148231 0.066 Uiso 1 1 calc R U . . . H6B H 0.986299 0.516132 0.162464 0.066 Uiso 1 1 calc R U . . . H6C H 0.980327 0.567045 0.235075 0.066 Uiso 1 1 calc R U . . . C35 C 0.8923(2) 0.3450(3) 0.4844(3) 0.0301(10) Uani 1 1 d . . . . . C36 C 0.8513(2) 0.3805(3) 0.5086(3) 0.0333(10) Uani 1 1 d . . . . . H36 H 0.820070 0.402173 0.469417 0.040 Uiso 1 1 calc R U . . . C50 C 0.8608(3) 0.0684(3) 0.3133(4) 0.0410(13) Uani 1 1 d . . . . . H50 H 0.855966 0.013795 0.301206 0.049 Uiso 1 1 calc R U . . . C43 C 1.0321(2) 0.4452(4) 0.4019(4) 0.0412(12) Uani 1 1 d . . . . . H43 H 1.056783 0.479694 0.438713 0.049 Uiso 1 1 calc R U . . . C18 C 0.6311(2) 0.4842(4) 0.2927(4) 0.0415(12) Uani 1 1 d . . . . . C11 C 0.8006(3) 0.3230(3) 0.0916(4) 0.0452(13) Uani 1 1 d . . . . . H11A H 0.825435 0.301320 0.065977 0.068 Uiso 1 1 calc R U . . . H11B H 0.768538 0.288902 0.080068 0.068 Uiso 1 1 calc R U . . . H11C H 0.819150 0.325602 0.149697 0.068 Uiso 1 1 calc R U . . . C30 C 0.7860(3) 0.6021(4) 0.3963(4) 0.0490(15) Uani 1 1 d . . . . . H30A H 0.805709 0.575262 0.364691 0.059 Uiso 1 1 calc R U . . . H30B H 0.774697 0.654782 0.372506 0.059 Uiso 1 1 calc R U . . . C51 C 0.8174(3) 0.1217(4) 0.2781(4) 0.0412(12) Uani 1 1 d . . . . . H51 H 0.783678 0.103107 0.242301 0.049 Uiso 1 1 calc R U . . . C12 C 0.7036(2) 0.5744(3) 0.0514(4) 0.0433(13) Uani 1 1 d . . . . . H12 H 0.702066 0.522181 0.024626 0.052 Uiso 1 1 calc R U . . . C9 C 0.7825(3) 0.4071(3) 0.0586(4) 0.0399(12) Uani 1 1 d . . . . . H9 H 0.749193 0.420214 0.071963 0.048 Uiso 1 1 calc R U . . . C29 C 0.7344(2) 0.5529(4) 0.3929(4) 0.0440(13) Uani 1 1 d . . . . . H29 H 0.745882 0.498668 0.413880 0.053 Uiso 1 1 calc R U . . . C22 C 0.5771(3) 0.3899(4) 0.3170(5) 0.0537(16) Uani 1 1 d . . . . . C10 C 0.7669(3) 0.4135(4) -0.0336(4) 0.0528(16) Uani 1 1 d . . . . . H10A H 0.759282 0.468671 -0.049934 0.079 Uiso 1 1 calc R U . . . H10B H 0.734524 0.381502 -0.059419 0.079 Uiso 1 1 calc R U . . . H10C H 0.797135 0.394450 -0.049816 0.079 Uiso 1 1 calc R U . . . F4A F 0.6031(4) 0.1309(6) 0.2171(7) 0.088(3) Uani 0.600(7) 1 d . U P A 1 F6A F 0.6877(6) 0.0739(13) 0.2842(9) 0.093(4) Uani 0.600(7) 1 d . U P A 1 C3 C 0.8971(3) 0.7102(3) 0.2129(4) 0.0465(13) Uani 1 1 d . . . . . H3A H 0.933909 0.700225 0.212316 0.070 Uiso 1 1 calc R U . . . H3B H 0.897910 0.753541 0.249782 0.070 Uiso 1 1 calc R U . . . H3C H 0.873300 0.724303 0.158837 0.070 Uiso 1 1 calc R U . . . C13 C 0.6457(3) 0.5963(4) 0.0542(4) 0.0540(16) Uani 1 1 d . . . . . H13A H 0.632713 0.553997 0.081822 0.065 Uiso 1 1 calc R U . . . H13B H 0.647962 0.645760 0.084899 0.065 Uiso 1 1 calc R U . . . C24 C 0.5437(3) 0.4529(5) 0.2815(5) 0.0567(17) Uani 1 1 d . . . . . C17 C 0.7238(3) 0.6386(4) 0.0052(4) 0.0521(15) Uani 1 1 d . . . . . H17A H 0.759412 0.622724 0.001642 0.063 Uiso 1 1 calc R U . . . H17B H 0.728750 0.689097 0.034807 0.063 Uiso 1 1 calc R U . . . C19 C 0.6810(3) 0.3600(4) 0.3580(4) 0.0496(15) Uani 1 1 d . . . . . H19 H 0.711395 0.390044 0.348897 0.059 Uiso 1 1 calc R U . . . C21 C 0.6962(3) 0.3518(5) 0.4519(5) 0.068(2) Uani 1 1 d . . . . . H21A H 0.668625 0.319982 0.463926 0.103 Uiso 1 1 calc R U . . . H21B H 0.697749 0.404277 0.475722 0.103 Uiso 1 1 calc R U . . . H21C H 0.731800 0.326214 0.474242 0.103 Uiso 1 1 calc R U . . . O6A O 0.6948(5) 0.1866(8) 0.1567(8) 0.068(3) Uani 0.600(7) 1 d . U P A 1 C53 C 0.8624(3) 0.8503(4) 0.4344(5) 0.0559(16) Uani 1 1 d . . . . . C20 C 0.6775(3) 0.2809(4) 0.3141(6) 0.069(2) Uani 1 1 d . . . . . H20A H 0.713762 0.257291 0.328829 0.103 Uiso 1 1 calc R U . . . H20B H 0.663256 0.289744 0.256111 0.103 Uiso 1 1 calc R U . . . H20C H 0.653092 0.245229 0.329441 0.103 Uiso 1 1 calc R U . . . C26 C 0.5611(3) 0.5937(4) 0.2316(5) 0.0612(19) Uani 1 1 d . . . . . H26 H 0.594814 0.618619 0.227526 0.073 Uiso 1 1 calc R U . . . C23 C 0.5599(3) 0.3125(5) 0.3461(6) 0.077(2) Uani 1 1 d . . . . . H23A H 0.564404 0.268957 0.312541 0.115 Uiso 1 1 calc R U . . . H23B H 0.521640 0.315947 0.342493 0.115 Uiso 1 1 calc R U . . . H23C H 0.582577 0.303042 0.401867 0.115 Uiso 1 1 calc R U . . . C31 C 0.8242(3) 0.6115(4) 0.4842(5) 0.0587(18) Uani 1 1 d . . . . . H31A H 0.838064 0.559115 0.506347 0.070 Uiso 1 1 calc R U . . . H31B H 0.855780 0.644571 0.485515 0.070 Uiso 1 1 calc R U . . . C16 C 0.6820(4) 0.6499(5) -0.0806(5) 0.069(2) Uani 1 1 d . . . . . H16A H 0.694628 0.692731 -0.108046 0.083 Uiso 1 1 calc R U . . . H16B H 0.679966 0.600832 -0.111807 0.083 Uiso 1 1 calc R U . . . C25 C 0.4821(3) 0.4618(6) 0.2630(6) 0.078(2) Uani 1 1 d . . . . . H25A H 0.475218 0.505174 0.294845 0.117 Uiso 1 1 calc R U . . . H25B H 0.467373 0.412767 0.276594 0.117 Uiso 1 1 calc R U . . . H25C H 0.464537 0.473141 0.205927 0.117 Uiso 1 1 calc R U . . . C33 C 0.7424(4) 0.6043(6) 0.5315(6) 0.082(3) Uani 1 1 d . . . . . H33A H 0.722824 0.633365 0.561933 0.098 Uiso 1 1 calc R U . . . H33B H 0.752649 0.552048 0.557099 0.098 Uiso 1 1 calc R U . . . C15 C 0.6252(4) 0.6701(5) -0.0784(5) 0.075(2) Uani 1 1 d . . . . . H15A H 0.599443 0.674255 -0.133873 0.090 Uiso 1 1 calc R U . . . H15B H 0.626519 0.721963 -0.052134 0.090 Uiso 1 1 calc R U . . . C14 C 0.6047(3) 0.6071(5) -0.0325(5) 0.068(2) Uani 1 1 d . . . . . H14A H 0.599965 0.556312 -0.061552 0.082 Uiso 1 1 calc R U . . . H14B H 0.568803 0.623224 -0.029984 0.082 Uiso 1 1 calc R U . . . C34 C 0.7039(3) 0.5926(5) 0.4440(5) 0.063(2) Uani 1 1 d . . . . . H34A H 0.672659 0.559350 0.443708 0.076 Uiso 1 1 calc R U . . . H34B H 0.689620 0.644363 0.420446 0.076 Uiso 1 1 calc R U . . . C28 C 0.5196(4) 0.5898(6) 0.1438(6) 0.089(3) Uani 1 1 d . . . . . H28A H 0.483503 0.575968 0.145250 0.134 Uiso 1 1 calc R U . . . H28B H 0.531514 0.549761 0.113409 0.134 Uiso 1 1 calc R U . . . H28C H 0.517942 0.641243 0.117946 0.134 Uiso 1 1 calc R U . . . C32 C 0.7943(4) 0.6497(5) 0.5362(6) 0.077(2) Uani 1 1 d . . . . . H32A H 0.784599 0.704649 0.518086 0.092 Uiso 1 1 calc R U . . . H32B H 0.818912 0.651456 0.592548 0.092 Uiso 1 1 calc R U . . . C27 C 0.5430(4) 0.6462(6) 0.2894(7) 0.089(3) Uani 1 1 d . . . . . H27A H 0.538338 0.700580 0.269580 0.134 Uiso 1 1 calc R U . . . H27B H 0.570738 0.644736 0.342828 0.134 Uiso 1 1 calc R U . . . H27C H 0.508421 0.626662 0.292500 0.134 Uiso 1 1 calc R U . . . O4A O 0.7008(4) 0.0466(6) 0.1203(6) 0.074(3) Uani 0.600(7) 1 d . U P A 1 O5A O 0.6153(4) 0.1248(7) 0.0583(6) 0.077(3) Uani 0.600(7) 1 d . U P A 1 C55 C 0.6134(4) 0.3273(6) 0.0689(6) 0.087(3) Uani 1 1 d . . . . . H55A H 0.599784 0.272615 0.057684 0.104 Uiso 1 1 calc R U . . . H55B H 0.647583 0.325789 0.115425 0.104 Uiso 1 1 calc R U . . . F5A F 0.6193(6) 0.0065(8) 0.1929(8) 0.100(3) Uani 0.600(7) 1 d . U P A 1 C54A C 0.6397(6) 0.0860(10) 0.2077(9) 0.068(3) Uani 0.600(7) 1 d . U P A 1 C54B C 0.6636(12) 0.025(2) 0.208(2) 0.109(6) Uani 0.400(7) 1 d . U P A 2 S2B S 0.6338(4) 0.0970(6) 0.1402(6) 0.108(3) Uani 0.400(7) 1 d . U P A 2 O6B O 0.6133(15) 0.047(2) 0.0573(17) 0.180(10) Uani 0.400(7) 1 d . U P A 2 O5B O 0.5863(10) 0.121(2) 0.150(2) 0.151(8) Uani 0.400(7) 1 d . U P A 2 O4B O 0.6734(11) 0.1632(17) 0.155(2) 0.116(7) Uani 0.400(7) 1 d . U P A 2 F4B F 0.6687(15) 0.063(3) 0.276(2) 0.159(10) Uani 0.400(7) 1 d . U P A 2 F5B F 0.7085(8) -0.0039(11) 0.206(2) 0.184(10) Uani 0.400(7) 1 d . U P A 2 F6B F 0.6319(7) -0.0385(14) 0.2139(17) 0.136(8) Uani 0.400(7) 1 d . U P A 2 Cl3 Cl 0.5202(3) 0.7825(4) -0.0190(6) 0.129(2) Uani 0.5 1 d . . P . . Cl4 Cl 0.5638(4) 0.9414(5) -0.0156(6) 0.159(4) Uani 0.5 1 d . . P . . C56 C 0.5238(9) 0.8764(16) 0.0112(11) 0.096(7) Uani 0.5 1 d . . P . . H56A H 0.535798 0.875934 0.070501 0.116 Uiso 0.5 1 calc R U P . . H56B H 0.486287 0.897757 -0.007850 0.116 Uiso 0.5 1 calc R U P . . N5 N 0.6010(7) 0.7946(10) 0.1917(10) 0.080(4) Uani 0.5 1 d . U P . . C58 C 0.6405(10) 0.8064(15) 0.2038(11) 0.089(5) Uani 0.5 1 d . U P . . C57 C 0.7020(10) 0.8133(19) 0.2157(11) 0.115(6) Uani 0.5 1 d . U P . . H57A H 0.709031 0.790674 0.169173 0.172 Uiso 0.5 1 calc R U P . . H57B H 0.723154 0.784579 0.264120 0.172 Uiso 0.5 1 calc R U P . . H57C H 0.712752 0.868896 0.221192 0.172 Uiso 0.5 1 calc R U P . . 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 Au1 0.02681(12) 0.03025(12) 0.03255(12) 0.00301(8) 0.00555(8) 0.00360(8) P4 0.0262(6) 0.0273(6) 0.0263(6) 0.0005(4) 0.0048(4) 0.0030(5) P2 0.0270(6) 0.0331(7) 0.0441(7) 0.0061(5) 0.0045(5) 0.0023(5) P1 0.0298(6) 0.0310(7) 0.0435(7) 0.0037(5) 0.0063(5) 0.0006(5) P3 0.0301(7) 0.0331(7) 0.0603(9) 0.0059(6) 0.0116(6) 0.0035(5) S1 0.0384(7) 0.0333(7) 0.0597(9) -0.0088(6) 0.0124(6) 0.0012(5) Cl1 0.0612(10) 0.0592(11) 0.0804(12) -0.0068(9) 0.0085(9) -0.0014(8) Cl2 0.0713(15) 0.149(3) 0.115(2) -0.050(2) 0.0242(14) 0.0010(16) S2A 0.061(2) 0.069(2) 0.0569(18) -0.0015(15) 0.0213(15) 0.0045(17) N1 0.032(2) 0.026(2) 0.041(2) 0.0020(17) 0.0085(18) -0.0015(17) N2 0.038(2) 0.030(2) 0.031(2) 0.0005(17) 0.0061(18) -0.0010(18) F1 0.079(3) 0.059(3) 0.118(4) 0.019(2) 0.065(3) 0.022(2) F2 0.107(4) 0.070(3) 0.088(3) 0.022(3) 0.052(3) 0.001(3) F3 0.058(3) 0.072(3) 0.113(4) -0.005(3) 0.008(3) -0.022(2) O1 0.078(4) 0.065(3) 0.060(3) -0.007(2) 0.036(3) 0.002(3) N3 0.033(2) 0.044(3) 0.054(3) -0.001(2) 0.012(2) -0.001(2) O2 0.075(4) 0.050(3) 0.066(3) -0.015(2) 0.009(3) -0.016(2) C7 0.043(3) 0.034(3) 0.039(3) 0.005(2) 0.011(2) 0.003(2) C38 0.046(3) 0.037(3) 0.029(2) -0.002(2) 0.010(2) -0.004(2) N4 0.031(2) 0.049(3) 0.061(3) -0.002(2) 0.008(2) 0.003(2) C48 0.036(3) 0.027(2) 0.032(2) 0.0015(19) 0.012(2) 0.003(2) C45 0.046(3) 0.033(3) 0.041(3) 0.000(2) 0.020(2) 0.003(2) C47 0.032(2) 0.028(2) 0.028(2) -0.0012(18) 0.0115(19) -0.0006(19) C49 0.049(3) 0.030(3) 0.039(3) 0.003(2) 0.024(2) 0.005(2) C41 0.026(2) 0.022(2) 0.038(3) 0.0016(19) 0.008(2) 0.0049(18) C5 0.034(3) 0.032(3) 0.041(3) 0.006(2) 0.010(2) 0.002(2) C46 0.037(3) 0.034(3) 0.030(2) 0.000(2) 0.007(2) 0.001(2) C42 0.036(3) 0.037(3) 0.032(3) -0.004(2) 0.009(2) -0.002(2) C39 0.038(3) 0.030(3) 0.032(3) 0.002(2) 0.005(2) -0.004(2) C2 0.037(3) 0.031(3) 0.041(3) -0.004(2) 0.005(2) 0.001(2) C37 0.041(3) 0.037(3) 0.035(3) -0.005(2) 0.015(2) -0.001(2) C52 0.034(3) 0.037(3) 0.033(3) -0.001(2) 0.010(2) -0.002(2) C44 0.034(3) 0.036(3) 0.053(3) 0.002(2) 0.017(2) -0.003(2) C40 0.032(3) 0.031(3) 0.030(2) -0.0008(19) 0.006(2) 0.001(2) C4 0.042(3) 0.038(3) 0.043(3) 0.000(2) 0.011(2) -0.005(2) O3 0.055(3) 0.045(3) 0.135(6) -0.015(3) 0.010(3) 0.014(2) C1 0.033(3) 0.029(3) 0.036(3) 0.003(2) 0.009(2) 0.001(2) C8 0.052(4) 0.046(3) 0.044(3) -0.004(2) 0.020(3) 0.004(3) C6 0.036(3) 0.041(3) 0.053(3) 0.005(3) 0.012(3) -0.002(2) C35 0.034(3) 0.027(2) 0.027(2) -0.0016(18) 0.0059(19) -0.002(2) C36 0.033(3) 0.028(2) 0.038(3) 0.000(2) 0.010(2) -0.002(2) C50 0.056(3) 0.031(3) 0.043(3) -0.004(2) 0.024(3) -0.009(2) C43 0.035(3) 0.039(3) 0.048(3) -0.005(2) 0.011(2) -0.008(2) C18 0.028(3) 0.042(3) 0.053(3) 0.001(2) 0.010(2) 0.002(2) C11 0.057(4) 0.031(3) 0.043(3) -0.004(2) 0.010(3) -0.001(3) C30 0.036(3) 0.041(3) 0.066(4) 0.002(3) 0.013(3) 0.002(2) C51 0.044(3) 0.039(3) 0.041(3) -0.006(2) 0.015(2) -0.011(2) C12 0.038(3) 0.033(3) 0.048(3) 0.005(2) -0.001(2) 0.001(2) C9 0.045(3) 0.032(3) 0.038(3) 0.000(2) 0.008(2) -0.004(2) C29 0.038(3) 0.033(3) 0.056(3) -0.002(2) 0.010(3) 0.002(2) C22 0.041(3) 0.052(4) 0.068(4) -0.003(3) 0.019(3) -0.007(3) C10 0.059(4) 0.052(4) 0.040(3) -0.009(3) 0.007(3) -0.012(3) F4A 0.071(5) 0.093(6) 0.115(7) -0.030(5) 0.052(5) -0.024(4) F6A 0.082(7) 0.136(10) 0.064(5) 0.001(5) 0.030(5) -0.025(6) C3 0.050(3) 0.033(3) 0.049(3) 0.003(2) 0.007(3) -0.001(2) C13 0.038(3) 0.052(4) 0.058(4) 0.017(3) -0.002(3) -0.002(3) C24 0.034(3) 0.062(4) 0.070(4) -0.006(3) 0.013(3) -0.006(3) C17 0.052(4) 0.045(4) 0.053(4) 0.014(3) 0.008(3) 0.003(3) C19 0.036(3) 0.043(3) 0.069(4) 0.012(3) 0.015(3) -0.001(2) C21 0.047(4) 0.074(5) 0.074(5) 0.032(4) 0.007(3) -0.006(4) O6A 0.057(6) 0.075(7) 0.079(6) 0.006(5) 0.031(5) -0.005(5) C53 0.054(4) 0.046(4) 0.070(4) 0.008(3) 0.023(3) -0.003(3) C20 0.059(4) 0.038(4) 0.114(7) 0.001(4) 0.036(4) 0.002(3) C26 0.037(3) 0.052(4) 0.085(5) 0.009(3) 0.008(3) 0.010(3) C23 0.043(4) 0.074(5) 0.114(7) 0.018(5) 0.027(4) -0.010(4) C31 0.045(4) 0.039(3) 0.081(5) -0.010(3) 0.007(3) -0.002(3) C16 0.086(6) 0.057(4) 0.053(4) 0.019(3) 0.009(4) 0.004(4) C25 0.037(4) 0.089(6) 0.105(7) 0.000(5) 0.020(4) 0.000(4) C33 0.084(6) 0.086(6) 0.082(6) -0.045(5) 0.036(5) -0.020(5) C15 0.077(5) 0.056(5) 0.070(5) 0.025(4) -0.007(4) 0.001(4) C14 0.046(4) 0.064(5) 0.074(5) 0.023(4) -0.008(3) 0.001(3) C34 0.053(4) 0.056(4) 0.087(6) -0.021(4) 0.030(4) -0.003(3) C28 0.062(5) 0.089(7) 0.093(7) 0.018(5) -0.004(5) 0.020(5) C32 0.072(5) 0.057(5) 0.093(6) -0.036(4) 0.017(4) -0.012(4) C27 0.069(6) 0.062(5) 0.127(8) -0.011(5) 0.021(5) 0.016(4) O4A 0.084(6) 0.072(6) 0.067(6) -0.006(4) 0.028(5) 0.011(5) O5A 0.071(6) 0.085(7) 0.071(6) -0.007(5) 0.019(5) -0.002(5) C55 0.091(7) 0.073(6) 0.092(7) -0.005(5) 0.025(5) 0.006(5) F5A 0.109(9) 0.092(6) 0.115(8) -0.012(6) 0.058(7) -0.030(6) C54A 0.060(6) 0.095(7) 0.061(6) -0.016(6) 0.037(5) -0.024(5) C54B 0.060(9) 0.119(12) 0.145(12) 0.019(11) 0.031(11) -0.029(8) S2B 0.082(5) 0.131(6) 0.110(6) 0.003(4) 0.031(4) -0.035(4) O6B 0.24(3) 0.16(2) 0.129(14) -0.023(14) 0.052(15) -0.099(19) O5B 0.078(12) 0.18(2) 0.19(2) 0.032(18) 0.036(15) 0.014(12) O4B 0.107(15) 0.094(13) 0.156(19) -0.019(12) 0.055(15) -0.017(12) F4B 0.16(2) 0.154(18) 0.136(12) 0.006(12) 0.012(16) -0.029(17) F5B 0.092(10) 0.081(11) 0.39(3) -0.013(14) 0.102(14) -0.031(7) F6B 0.056(8) 0.112(13) 0.24(2) 0.021(12) 0.041(11) -0.018(9) Cl3 0.113(5) 0.093(4) 0.205(8) 0.006(4) 0.083(5) 0.003(3) Cl4 0.169(7) 0.140(6) 0.221(9) -0.087(6) 0.136(7) -0.082(6) C56 0.077(12) 0.16(2) 0.048(9) -0.008(11) 0.017(8) -0.034(13) N5 0.067(8) 0.079(9) 0.088(9) -0.004(7) 0.018(8) 0.016(8) C58 0.099(11) 0.116(12) 0.052(8) -0.010(8) 0.023(9) 0.021(11) C57 0.125(12) 0.176(14) 0.045(8) -0.006(9) 0.031(9) 0.004(12) 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' Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 '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' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 5 -1 0 0.0065 -5 1 0 0.0145 -4 -5 4 0.0523 -5 3 4 0.0565 5 2 -5 0.0584 5 -1 -4 0.0486 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 P4 Au1 P2 172.39(5) . . ? C47 P4 Au1 111.16(17) . . ? C47 P4 C41 104.9(2) . . ? C47 P4 C35 106.7(2) . . ? C41 P4 Au1 114.56(16) . . ? C35 P4 Au1 111.60(17) . . ? C35 P4 C41 107.4(2) . . ? P1 P2 Au1 102.46(6) . . ? P3 P2 Au1 109.79(7) . . ? P3 P2 P1 91.21(7) . . ? C1 P1 P2 102.60(17) . . ? C1 P1 C12 103.2(3) . . ? C12 P1 P2 104.5(2) . . ? C18 P3 P2 100.9(2) . . ? C18 P3 C29 101.3(3) . . ? C29 P3 P2 111.7(2) . . ? O1 S1 C53 103.3(3) . . ? O2 S1 O1 114.6(3) . . ? O2 S1 C53 102.4(4) . . ? O3 S1 O1 115.6(4) . . ? O3 S1 O2 116.0(4) . . ? O3 S1 C53 101.9(4) . . ? O6A S2A O4A 116.2(7) . . ? O6A S2A O5A 113.6(7) . . ? O6A S2A C54A 102.6(7) . . ? O4A S2A O5A 115.5(6) . . ? O4A S2A C54A 105.2(7) . . ? O5A S2A C54A 101.3(7) . . ? C5 N1 C2 126.3(5) . . ? C1 N1 C5 109.4(5) . . ? C1 N1 C2 124.0(5) . . ? C7 N2 C9 127.1(5) . . ? C1 N2 C7 109.2(4) . . ? C1 N2 C9 123.6(5) . . ? C18 N3 C22 110.1(5) . . ? C18 N3 C19 122.9(5) . . ? C22 N3 C19 127.0(5) . . ? N2 C7 C8 125.3(5) . . ? C5 C7 N2 107.2(5) . . ? C5 C7 C8 127.5(6) . . ? C39 C38 H38 120.2 . . ? C39 C38 C37 119.6(5) . . ? C37 C38 H38 120.2 . . ? C18 N4 C24 109.3(6) . . ? C18 N4 C26 123.8(5) . . ? C24 N4 C26 126.9(6) . . ? C47 C48 H48 120.0 . . ? C49 C48 H48 120.0 . . ? C49 C48 C47 120.0(5) . . ? C46 C45 H45 119.7 . . ? C46 C45 C44 120.5(5) . . ? C44 C45 H45 119.7 . . ? C48 C47 P4 121.4(4) . . ? C52 C47 P4 119.6(4) . . ? C52 C47 C48 118.9(5) . . ? C48 C49 H49 119.9 . . ? C50 C49 C48 120.2(5) . . ? C50 C49 H49 119.9 . . ? C46 C41 P4 118.3(4) . . ? C42 C41 P4 122.1(4) . . ? C42 C41 C46 119.4(5) . . ? N1 C5 C6 125.6(5) . . ? C7 C5 N1 107.1(5) . . ? C7 C5 C6 127.3(5) . . ? C45 C46 C41 119.9(5) . . ? C45 C46 H46 120.1 . . ? C41 C46 H46 120.1 . . ? C41 C42 H42 119.6 . . ? C41 C42 C43 120.8(5) . . ? C43 C42 H42 119.6 . . ? C38 C39 H39 119.6 . . ? C38 C39 C40 120.8(5) . . ? C40 C39 H39 119.6 . . ? N1 C2 H2 106.6 . . ? N1 C2 C4 110.5(4) . . ? N1 C2 C3 111.8(5) . . ? C4 C2 H2 106.6 . . ? C3 C2 H2 106.6 . . ? C3 C2 C4 114.2(5) . . ? C38 C37 H37 120.1 . . ? C38 C37 C36 119.8(5) . . ? C36 C37 H37 120.1 . . ? C47 C52 H52 119.5 . . ? C51 C52 C47 121.1(5) . . ? C51 C52 H52 119.5 . . ? C45 C44 H44 120.2 . . ? C43 C44 C45 119.6(5) . . ? C43 C44 H44 120.2 . . ? C39 C40 H40 120.1 . . ? C39 C40 C35 119.7(5) . . ? C35 C40 H40 120.1 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4B 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? N1 C1 P1 121.0(4) . . ? N1 C1 N2 107.2(5) . . ? N2 C1 P1 131.6(4) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8B 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C5 C6 H6A 109.5 . . ? C5 C6 H6B 109.5 . . ? C5 C6 H6C 109.5 . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C40 C35 P4 121.2(4) . . ? C36 C35 P4 119.2(4) . . ? C36 C35 C40 119.5(5) . . ? C37 C36 H36 119.7 . . ? C35 C36 C37 120.6(5) . . ? C35 C36 H36 119.7 . . ? C49 C50 H50 119.7 . . ? C49 C50 C51 120.5(5) . . ? C51 C50 H50 119.7 . . ? C42 C43 H43 120.1 . . ? C44 C43 C42 119.8(5) . . ? C44 C43 H43 120.1 . . ? N3 C18 P3 131.8(4) . . ? N3 C18 N4 106.6(5) . . ? N4 C18 P3 121.6(5) . . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H30A C30 H30B 108.1 . . ? C29 C30 H30A 109.6 . . ? C29 C30 H30B 109.6 . . ? C31 C30 H30A 109.6 . . ? C31 C30 H30B 109.6 . . ? C31 C30 C29 110.4(6) . . ? C52 C51 C50 119.2(5) . . ? C52 C51 H51 120.4 . . ? C50 C51 H51 120.4 . . ? P1 C12 H12 109.7 . . ? C13 C12 P1 108.2(5) . . ? C13 C12 H12 109.7 . . ? C17 C12 P1 109.0(4) . . ? C17 C12 H12 109.7 . . ? C17 C12 C13 110.5(5) . . ? N2 C9 C11 110.8(5) . . ? N2 C9 H9 107.0 . . ? N2 C9 C10 111.1(5) . . ? C11 C9 H9 107.0 . . ? C10 C9 C11 113.6(5) . . ? C10 C9 H9 107.0 . . ? P3 C29 H29 109.3 . . ? C30 C29 P3 108.1(4) . . ? C30 C29 H29 109.3 . . ? C34 C29 P3 110.3(5) . . ? C34 C29 C30 110.4(5) . . ? C34 C29 H29 109.3 . . ? N3 C22 C23 125.4(7) . . ? C24 C22 N3 107.5(6) . . ? C24 C22 C23 127.1(6) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10B 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3B 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C12 C13 H13A 109.6 . . ? C12 C13 H13B 109.6 . . ? H13A C13 H13B 108.1 . . ? C14 C13 C12 110.2(6) . . ? C14 C13 H13A 109.6 . . ? C14 C13 H13B 109.6 . . ? N4 C24 C25 124.8(7) . . ? C22 C24 N4 106.5(6) . . ? C22 C24 C25 128.6(7) . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? C12 C17 C16 110.5(6) . . ? H17A C17 H17B 108.1 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? N3 C19 H19 106.3 . . ? N3 C19 C21 110.7(6) . . ? N3 C19 C20 112.7(6) . . ? C21 C19 H19 106.3 . . ? C20 C19 H19 106.3 . . ? C20 C19 C21 114.0(6) . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? F1 C53 S1 111.1(5) . . ? F2 C53 S1 112.4(5) . . ? F2 C53 F1 105.5(6) . . ? F3 C53 S1 112.0(5) . . ? F3 C53 F1 108.4(6) . . ? F3 C53 F2 107.1(6) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20B 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N4 C26 H26 106.0 . . ? N4 C26 C28 112.2(7) . . ? N4 C26 C27 111.1(7) . . ? C28 C26 H26 106.0 . . ? C27 C26 H26 106.0 . . ? C27 C26 C28 114.7(7) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C30 C31 H31A 109.4 . . ? C30 C31 H31B 109.4 . . ? H31A C31 H31B 108.0 . . ? C32 C31 C30 111.1(6) . . ? C32 C31 H31A 109.4 . . ? C32 C31 H31B 109.4 . . ? C17 C16 H16A 109.3 . . ? C17 C16 H16B 109.3 . . ? H16A C16 H16B 108.0 . . ? C15 C16 C17 111.5(7) . . ? C15 C16 H16A 109.3 . . ? C15 C16 H16B 109.3 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? H33A C33 H33B 107.9 . . ? C34 C33 H33A 109.1 . . ? C34 C33 H33B 109.1 . . ? C32 C33 H33A 109.1 . . ? C32 C33 H33B 109.1 . . ? C32 C33 C34 112.4(8) . . ? C16 C15 H15A 109.3 . . ? C16 C15 H15B 109.3 . . ? C16 C15 C14 111.6(6) . . ? H15A C15 H15B 108.0 . . ? C14 C15 H15A 109.3 . . ? C14 C15 H15B 109.3 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C15 C14 C13 110.8(6) . . ? C15 C14 H14A 109.5 . . ? C15 C14 H14B 109.5 . . ? H14A C14 H14B 108.1 . . ? C29 C34 C33 110.7(6) . . ? C29 C34 H34A 109.5 . . ? C29 C34 H34B 109.5 . . ? C33 C34 H34A 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 108.1 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28B 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C31 C32 C33 111.8(6) . . ? C31 C32 H32A 109.2 . . ? C31 C32 H32B 109.2 . . ? C33 C32 H32A 109.2 . . ? C33 C32 H32B 109.2 . . ? H32A C32 H32B 107.9 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? Cl1 C55 H55A 109.0 . . ? Cl1 C55 H55B 109.0 . . ? Cl2 C55 Cl1 112.8(6) . . ? Cl2 C55 H55A 109.0 . . ? Cl2 C55 H55B 109.0 . . ? H55A C55 H55B 107.8 . . ? F4A C54A S2A 116.2(13) . . ? F4A C54A F6A 113.2(13) . . ? F4A C54A F5A 109.6(11) . . ? F6A C54A S2A 108.1(9) . . ? F5A C54A S2A 108.1(9) . . ? F5A C54A F6A 100.3(15) . . ? F4B C54B S2B 100(3) . . ? F4B C54B F6B 101(3) . . ? F5B C54B S2B 117(3) . . ? F5B C54B F4B 114(3) . . ? F5B C54B F6B 106(3) . . ? F6B C54B S2B 118(2) . . ? O6B S2B C54B 102(2) . . ? O5B S2B C54B 109.6(19) . . ? O5B S2B O6B 104(2) . . ? O5B S2B O4B 111(2) . . ? O4B S2B C54B 106.7(17) . . ? O4B S2B O6B 123.6(18) . . ? Cl3 C56 Cl4 120.2(13) . . ? Cl3 C56 H56A 107.3 . . ? Cl3 C56 H56B 107.3 . . ? Cl4 C56 H56A 107.3 . . ? Cl4 C56 H56B 107.3 . . ? H56A C56 H56B 106.9 . . ? N5 C58 C57 171(3) . . ? C58 C57 H57A 109.5 . . ? C58 C57 H57B 109.5 . . ? C58 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Au1 P4 2.3028(12) . ? Au1 P2 2.3304(13) . ? P4 C47 1.813(5) . ? P4 C41 1.821(5) . ? P4 C35 1.819(5) . ? P2 P1 2.2098(19) . ? P2 P3 2.207(2) . ? P1 C1 1.844(5) . ? P1 C12 1.865(6) . ? P3 C18 1.841(6) . ? P3 C29 1.866(6) . ? S1 O1 1.444(5) . ? S1 O2 1.443(5) . ? S1 O3 1.426(5) . ? S1 C53 1.820(7) . ? Cl1 C55 1.751(10) . ? Cl2 C55 1.732(10) . ? S2A O6A 1.413(13) . ? S2A O4A 1.450(10) . ? S2A O5A 1.458(11) . ? S2A C54A 1.813(13) . ? N1 C5 1.390(7) . ? N1 C2 1.494(7) . ? N1 C1 1.346(7) . ? N2 C7 1.387(7) . ? N2 C1 1.357(7) . ? N2 C9 1.504(7) . ? F1 C53 1.342(8) . ? F2 C53 1.329(9) . ? F3 C53 1.318(9) . ? N3 C18 1.344(8) . ? N3 C22 1.368(8) . ? N3 C19 1.491(8) . ? C7 C5 1.358(8) . ? C7 C8 1.483(8) . ? C38 H38 0.9300 . ? C38 C39 1.388(8) . ? C38 C37 1.396(8) . ? N4 C18 1.357(7) . ? N4 C24 1.388(9) . ? N4 C26 1.502(9) . ? C48 H48 0.9300 . ? C48 C47 1.401(7) . ? C48 C49 1.388(7) . ? C45 H45 0.9300 . ? C45 C46 1.386(8) . ? C45 C44 1.389(8) . ? C47 C52 1.392(7) . ? C49 H49 0.9300 . ? C49 C50 1.381(9) . ? C41 C46 1.397(7) . ? C41 C42 1.379(7) . ? C5 C6 1.490(8) . ? C46 H46 0.9300 . ? C42 H42 0.9300 . ? C42 C43 1.391(8) . ? C39 H39 0.9300 . ? C39 C40 1.390(7) . ? C2 H2 0.9800 . ? C2 C4 1.520(8) . ? C2 C3 1.519(8) . ? C37 H37 0.9300 . ? C37 C36 1.398(7) . ? C52 H52 0.9300 . ? C52 C51 1.386(8) . ? C44 H44 0.9300 . ? C44 C43 1.387(8) . ? C40 H40 0.9300 . ? C40 C35 1.403(7) . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? C35 C36 1.386(7) . ? C36 H36 0.9300 . ? C50 H50 0.9300 . ? C50 C51 1.391(9) . ? C43 H43 0.9300 . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C11 C9 1.524(8) . ? C30 H30A 0.9700 . ? C30 H30B 0.9700 . ? C30 C29 1.535(8) . ? C30 C31 1.518(10) . ? C51 H51 0.9300 . ? C12 H12 0.9800 . ? C12 C13 1.542(9) . ? C12 C17 1.524(9) . ? C9 H9 0.9800 . ? C9 C10 1.518(8) . ? C29 H29 0.9800 . ? C29 C34 1.516(9) . ? C22 C24 1.360(10) . ? C22 C23 1.501(10) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? F4A C54A 1.251(18) . ? F6A C54A 1.49(2) . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 C14 1.530(9) . ? C24 C25 1.505(9) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 C16 1.526(9) . ? C19 H19 0.9800 . ? C19 C21 1.550(10) . ? C19 C20 1.507(10) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C26 H26 0.9800 . ? C26 C28 1.539(12) . ? C26 C27 1.515(12) . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 C32 1.505(11) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 C15 1.504(13) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C33 C34 1.520(12) . ? C33 C32 1.506(12) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 C14 1.513(11) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? F5A C54A 1.413(18) . ? C54B S2B 1.68(4) . ? C54B F4B 1.30(5) . ? C54B F5B 1.26(4) . ? C54B F6B 1.35(3) . ? S2B O6B 1.59(3) . ? S2B O5B 1.34(3) . ? S2B O4B 1.46(3) . ? Cl3 C56 1.64(3) . ? Cl4 C56 1.66(2) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? N5 C58 0.98(3) . ? C58 C57 1.52(3) . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Au1 P4 C47 C48 173.7(3) . . . . ? Au1 P4 C47 C52 -7.8(4) . . . . ? Au1 P4 C41 C46 -75.9(4) . . . . ? Au1 P4 C41 C42 98.6(4) . . . . ? Au1 P4 C35 C40 -173.7(4) . . . . ? Au1 P4 C35 C36 8.9(5) . . . . ? P4 C47 C52 C51 -177.9(4) . . . . ? P4 C41 C46 C45 176.1(4) . . . . ? P4 C41 C42 C43 -175.3(4) . . . . ? P4 C35 C36 C37 177.4(4) . . . . ? P2 P1 C1 N1 -123.9(4) . . . . ? P2 P1 C1 N2 61.9(5) . . . . ? P2 P1 C12 C13 66.0(4) . . . . ? P2 P1 C12 C17 -173.8(4) . . . . ? P2 P3 C18 N3 56.9(6) . . . . ? P2 P3 C18 N4 -124.4(5) . . . . ? P2 P3 C29 C30 72.1(4) . . . . ? P2 P3 C29 C34 -167.0(4) . . . . ? P1 C12 C13 C14 176.2(5) . . . . ? P1 C12 C17 C16 -175.1(5) . . . . ? P3 C29 C34 C33 -175.5(6) . . . . ? N2 C7 C5 N1 -0.4(6) . . . . ? N2 C7 C5 C6 -177.5(5) . . . . ? O1 S1 C53 F1 -60.6(6) . . . . ? O1 S1 C53 F2 -178.5(5) . . . . ? O1 S1 C53 F3 60.9(6) . . . . ? N3 C22 C24 N4 -0.8(8) . . . . ? N3 C22 C24 C25 -178.4(8) . . . . ? O2 S1 C53 F1 58.8(6) . . . . ? O2 S1 C53 F2 -59.1(6) . . . . ? O2 S1 C53 F3 -179.8(5) . . . . ? C7 N2 C1 P1 174.0(4) . . . . ? C7 N2 C1 N1 -0.8(6) . . . . ? C7 N2 C9 C11 56.8(7) . . . . ? C7 N2 C9 C10 -70.4(7) . . . . ? C38 C39 C40 C35 -0.4(8) . . . . ? C38 C37 C36 C35 -0.2(8) . . . . ? C48 C47 C52 C51 0.7(7) . . . . ? C48 C49 C50 C51 -0.7(8) . . . . ? C45 C44 C43 C42 0.6(9) . . . . ? C47 P4 C41 C46 46.3(4) . . . . ? C47 P4 C41 C42 -139.3(4) . . . . ? C47 P4 C35 C40 64.7(5) . . . . ? C47 P4 C35 C36 -112.8(4) . . . . ? C47 C48 C49 C50 1.8(8) . . . . ? C47 C52 C51 C50 0.5(8) . . . . ? C49 C48 C47 P4 176.7(4) . . . . ? C49 C48 C47 C52 -1.8(7) . . . . ? C49 C50 C51 C52 -0.5(8) . . . . ? C41 P4 C47 C48 49.3(4) . . . . ? C41 P4 C47 C52 -132.2(4) . . . . ? C41 P4 C35 C40 -47.3(5) . . . . ? C41 P4 C35 C36 135.2(4) . . . . ? C41 C42 C43 C44 -0.1(9) . . . . ? C5 N1 C2 C4 -65.6(7) . . . . ? C5 N1 C2 C3 62.8(7) . . . . ? C5 N1 C1 P1 -174.9(4) . . . . ? C5 N1 C1 N2 0.6(6) . . . . ? C46 C45 C44 C43 0.0(9) . . . . ? C46 C41 C42 C43 -1.0(8) . . . . ? C42 C41 C46 C45 1.5(8) . . . . ? C39 C38 C37 C36 0.2(8) . . . . ? C39 C40 C35 P4 -177.1(4) . . . . ? C39 C40 C35 C36 0.4(8) . . . . ? C2 N1 C5 C7 174.0(5) . . . . ? C2 N1 C5 C6 -8.9(8) . . . . ? C2 N1 C1 P1 10.9(7) . . . . ? C2 N1 C1 N2 -173.6(4) . . . . ? C37 C38 C39 C40 0.1(8) . . . . ? C44 C45 C46 C41 -1.1(8) . . . . ? C40 C35 C36 C37 -0.1(8) . . . . ? O3 S1 C53 F1 179.1(6) . . . . ? O3 S1 C53 F2 61.2(6) . . . . ? O3 S1 C53 F3 -59.4(6) . . . . ? C1 P1 C12 C13 173.0(4) . . . . ? C1 P1 C12 C17 -66.9(5) . . . . ? C1 N1 C5 C7 -0.1(6) . . . . ? C1 N1 C5 C6 177.0(5) . . . . ? C1 N1 C2 C4 107.6(6) . . . . ? C1 N1 C2 C3 -124.0(6) . . . . ? C1 N2 C7 C5 0.8(6) . . . . ? C1 N2 C7 C8 -178.8(5) . . . . ? C1 N2 C9 C11 -118.5(6) . . . . ? C1 N2 C9 C10 114.2(6) . . . . ? C8 C7 C5 N1 179.1(5) . . . . ? C8 C7 C5 C6 2.1(10) . . . . ? C35 P4 C47 C48 -64.4(4) . . . . ? C35 P4 C47 C52 114.1(4) . . . . ? C35 P4 C41 C46 159.6(4) . . . . ? C35 P4 C41 C42 -26.0(5) . . . . ? C18 P3 C29 C30 178.8(4) . . . . ? C18 P3 C29 C34 -60.3(5) . . . . ? C18 N3 C22 C24 0.3(8) . . . . ? C18 N3 C22 C23 -178.7(8) . . . . ? C18 N3 C19 C21 110.1(7) . . . . ? C18 N3 C19 C20 -120.9(7) . . . . ? C18 N4 C24 C22 1.0(8) . . . . ? C18 N4 C24 C25 178.7(7) . . . . ? C18 N4 C26 C28 119.4(8) . . . . ? C18 N4 C26 C27 -110.7(8) . . . . ? C30 C29 C34 C33 -56.0(8) . . . . ? C30 C31 C32 C33 54.9(10) . . . . ? C12 P1 C1 N1 127.7(4) . . . . ? C12 P1 C1 N2 -46.5(6) . . . . ? C12 C13 C14 C15 -56.6(9) . . . . ? C12 C17 C16 C15 56.1(9) . . . . ? C9 N2 C7 C5 -175.1(5) . . . . ? C9 N2 C7 C8 5.3(9) . . . . ? C9 N2 C1 P1 -9.9(8) . . . . ? C9 N2 C1 N1 175.2(4) . . . . ? C29 P3 C18 N3 -58.1(7) . . . . ? C29 P3 C18 N4 120.6(5) . . . . ? C29 C30 C31 C32 -56.7(8) . . . . ? C22 N3 C18 P3 179.2(5) . . . . ? C22 N3 C18 N4 0.3(7) . . . . ? C22 N3 C19 C21 -69.6(8) . . . . ? C22 N3 C19 C20 59.4(9) . . . . ? C13 C12 C17 C16 -56.4(8) . . . . ? C24 N4 C18 P3 -179.8(5) . . . . ? C24 N4 C18 N3 -0.8(7) . . . . ? C24 N4 C26 C28 -61.8(10) . . . . ? C24 N4 C26 C27 68.1(9) . . . . ? C17 C12 C13 C14 57.0(7) . . . . ? C17 C16 C15 C14 -56.2(10) . . . . ? C19 N3 C18 P3 -0.5(10) . . . . ? C19 N3 C18 N4 -179.4(6) . . . . ? C19 N3 C22 C24 -180.0(6) . . . . ? C19 N3 C22 C23 1.0(12) . . . . ? O6A S2A C54A F4A 67.1(12) . . . . ? O6A S2A C54A F6A -61.4(13) . . . . ? O6A S2A C54A F5A -169.2(12) . . . . ? C26 N4 C18 P3 -0.9(9) . . . . ? C26 N4 C18 N3 178.1(6) . . . . ? C26 N4 C24 C22 -177.9(7) . . . . ? C26 N4 C24 C25 -0.2(12) . . . . ? C23 C22 C24 N4 178.2(8) . . . . ? C23 C22 C24 C25 0.6(14) . . . . ? C31 C30 C29 P3 178.4(4) . . . . ? C31 C30 C29 C34 57.6(7) . . . . ? C16 C15 C14 C13 56.5(10) . . . . ? C34 C33 C32 C31 -53.9(11) . . . . ? C32 C33 C34 C29 54.5(10) . . . . ? O4A S2A C54A F4A -171.0(10) . . . . ? O4A S2A C54A F6A 60.5(13) . . . . ? O4A S2A C54A F5A -47.3(13) . . . . ? O5A S2A C54A F4A -50.5(12) . . . . ? O5A S2A C54A F6A -178.9(12) . . . . ? O5A S2A C54A F5A 73.3(13) . . . . ? F4B C54B S2B O6B -166(2) . . . . ? F4B C54B S2B O5B -57(3) . . . . ? F4B C54B S2B O4B 63(3) . . . . ? F5B C54B S2B O6B 70(3) . . . . ? F5B C54B S2B O5B 179(3) . . . . ? F5B C54B S2B O4B -60(4) . . . . ? F6B C54B S2B O6B -58(4) . . . . ? F6B C54B S2B O5B 51(4) . . . . ? F6B C54B S2B O4B 171(3) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 4.9951 -1.0048 -0.0099 -0.2885 0.0329 -0.1624 -4.9951 1.0048 0.0099 0.2885 -0.0329 0.1624 -3.9907 -4.9928 4.0113 -0.0794 0.5418 0.2395 -4.9817 3.0074 4.0030 0.0250 -0.1599 0.4633 4.9840 1.9914 -5.0086 0.0738 -0.2985 -0.4036 4.9838 -1.0076 -4.0057 -0.0130 -0.0183 -0.4142