# Copyright The Royal Society of Chemistry, 1998 # CCDC Number: 186/1199 data_mkf26a _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C142 H124 Ag2 B2 N2 P6 S3' _chemical_formula_weight 2377.79 _chemical_melting_point ? _chemical_compound_source ? 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' 'B' 'B' 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 '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' 'Ag' 'Ag' -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 37.999(4) _cell_length_b 14.5278(13) _cell_length_c 28.107(3) _cell_angle_alpha 90.00 _cell_angle_beta 127.974(9) _cell_angle_gamma 90.00 _cell_volume 12231.4(21) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prism _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas 1.24 _exptl_crystal_density_diffrn 1.291 _exptl_crystal_density_method Flotation _exptl_crystal_F_000 4928 _exptl_absorpt_coefficient_mu 0.502 _exptl_absorpt_correction_type Sadabs _exptl_absorpt_correction_T_min 0.786 _exptl_absorpt_correction_T_max 0.935 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31865 _diffrn_reflns_av_R_equivalents 0.0249 _diffrn_reflns_av_sigmaI/netI 0.0319 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_h_max 45 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 25.38 _reflns_number_total 11175 _reflns_number_observed 8890 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+17.2884P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11175 _refine_ls_number_parameters 693 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0525 _refine_ls_R_factor_obs 0.0365 _refine_ls_wR_factor_all 0.0979 _refine_ls_wR_factor_obs 0.0869 _refine_ls_goodness_of_fit_all 1.057 _refine_ls_goodness_of_fit_obs 1.061 _refine_ls_restrained_S_all 1.057 _refine_ls_restrained_S_obs 1.061 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ag1 Ag 0.589754(7) 0.956893(14) 0.862467(9) 0.04484(8) Uani 1 d . . P2 P 0.61729(2) 0.83190(5) 0.82980(3) 0.0433(2) Uani 1 d . . P3 P 0.60302(2) 1.12174(5) 0.84915(3) 0.0424(2) Uani 1 d . . P4 P 0.57121(3) 0.90930(5) 0.93137(3) 0.0430(2) Uani 1 d . . S5 S 0.47884(2) 1.01622(5) 0.79091(3) 0.0428(2) Uani 1 d . . S6 S 0.5000 0.82105(6) 0.7500 0.0431(2) Uani 1 d S . C1 C 0.65523(9) 0.8674(2) 0.81405(13) 0.0479(7) Uani 1 d . . C2 C 0.64237(12) 0.9381(2) 0.7735(2) 0.0687(10) Uani 1 d . . H2A H 0.61480(12) 0.9662(2) 0.7551(2) 0.082 Uiso 1 calc R . C3 C 0.66968(14) 0.9675(3) 0.7600(2) 0.0784(11) Uani 1 d . . H3A H 0.66043(14) 1.0150(3) 0.7324(2) 0.094 Uiso 1 calc R . C4 C 0.70997(14) 0.9277(3) 0.7868(2) 0.0873(12) Uani 1 d . . H4A H 0.72852(14) 0.9479(3) 0.7778(2) 0.105 Uiso 1 calc R . C5 C 0.72332(14) 0.8579(4) 0.8268(2) 0.104(2) Uani 1 d . . H5A H 0.75102(14) 0.8305(4) 0.8451(2) 0.125 Uiso 1 calc R . C6 C 0.69615(12) 0.8273(3) 0.8406(2) 0.0804(12) Uani 1 d . . H6A H 0.70558(12) 0.7794(3) 0.8679(2) 0.096 Uiso 1 calc R . C7 C 0.64706(10) 0.7440(2) 0.88802(13) 0.0487(7) Uani 1 d . . C8 C 0.64656(12) 0.6511(2) 0.8768(2) 0.0635(9) Uani 1 d . . H8A H 0.63028(12) 0.6302(2) 0.8372(2) 0.076 Uiso 1 calc R . C9 C 0.67003(14) 0.5894(3) 0.9239(2) 0.0823(11) Uani 1 d . . H9A H 0.66939(14) 0.5271(3) 0.9158(2) 0.099 Uiso 1 calc R . C10 C 0.6939(2) 0.6185(3) 0.9815(2) 0.0957(14) Uani 1 d . . H10A H 0.7098(2) 0.5764(3) 1.0130(2) 0.115 Uiso 1 calc R . C11 C 0.6948(2) 0.7092(3) 0.9935(2) 0.102(2) Uani 1 d . . H11A H 0.7112(2) 0.7291(3) 1.0333(2) 0.122 Uiso 1 calc R . C12 C 0.67145(13) 0.7724(3) 0.9469(2) 0.0787(11) Uani 1 d . . H12A H 0.67229(13) 0.8345(3) 0.9556(2) 0.094 Uiso 1 calc R . C13 C 0.57483(10) 0.7689(2) 0.75957(13) 0.0524(7) Uani 1 d . . H13A H 0.56489(10) 0.8079(2) 0.72538(13) 0.063 Uiso 1 calc R . H13B H 0.58868(10) 0.7148(2) 0.75720(13) 0.063 Uiso 1 calc R . C14 C 0.53496(9) 0.7391(2) 0.75451(12) 0.0479(7) Uani 1 d . . C15 C 0.51946(11) 0.6547(2) 0.7523(2) 0.0710(10) Uani 1 d . . H15A H 0.53337(11) 0.6009(2) 0.7538(2) 0.085 Uiso 1 calc R . C16 C 0.58486(10) 0.7911(2) 0.95970(13) 0.0491(7) Uani 1 d . . C17 C 0.56865(12) 0.7198(2) 0.91859(15) 0.0630(9) Uani 1 d . . H17A H 0.55135(12) 0.7329(2) 0.87757(15) 0.076 Uiso 1 calc R . C18 C 0.57787(15) 0.6294(3) 0.9377(2) 0.0829(12) Uani 1 d . . H18A H 0.56685(15) 0.5819(3) 0.9097(2) 0.100 Uiso 1 calc R . C19 C 0.6034(2) 0.6098(3) 0.9983(2) 0.0935(14) Uani 1 d . . H19A H 0.6091(2) 0.5489(3) 1.0112(2) 0.112 Uiso 1 calc R . C20 C 0.6204(2) 0.6794(3) 1.0399(2) 0.0941(15) Uani 1 d . . H20A H 0.6381(2) 0.6659(3) 1.0809(2) 0.113 Uiso 1 calc R . C21 C 0.61109(13) 0.7699(2) 1.02055(15) 0.0715(10) Uani 1 d . . H21A H 0.62258(13) 0.8172(2) 1.04880(15) 0.086 Uiso 1 calc R . C22 C 0.59624(10) 0.9793(2) 0.99877(12) 0.0452(6) Uani 1 d . . C23 C 0.57869(12) 0.9902(3) 1.0288(2) 0.0692(9) Uani 1 d . . H23A H 0.55107(12) 0.9644(3) 1.0130(2) 0.083 Uiso 1 calc R . C24 C 0.60139(15) 1.0389(3) 1.0824(2) 0.0799(11) Uani 1 d . . H24A H 0.58879(15) 1.0461(3) 1.1020(2) 0.096 Uiso 1 calc R . C25 C 0.64178(14) 1.0762(3) 1.1065(2) 0.0761(11) Uani 1 d . . H25A H 0.65713(14) 1.1082(3) 1.1428(2) 0.091 Uiso 1 calc R . C26 C 0.65985(15) 1.0666(3) 1.0775(2) 0.0959(14) Uani 1 d . . H26A H 0.68777(15) 1.0915(3) 1.0940(2) 0.115 Uiso 1 calc R . C27 C 0.63660(12) 1.0199(3) 1.0233(2) 0.0785(11) Uani 1 d . . H27A H 0.64867(12) 1.0158(3) 1.0029(2) 0.094 Uiso 1 calc R . C28 C 0.51056(9) 0.9113(2) 0.89341(13) 0.0497(7) Uani 1 d . . H28A H 0.49670(9) 0.8591(2) 0.86623(13) 0.060 Uiso 1 calc R . H28B H 0.50605(9) 0.9042(2) 0.92363(13) 0.060 Uiso 1 calc R . C29 C 0.48776(9) 0.9973(2) 0.85847(12) 0.0438(6) Uani 1 d . . C30 C 0.47217(11) 1.0695(2) 0.87089(14) 0.0587(8) Uani 1 d . . H30A H 0.47415(11) 1.0728(2) 0.90551(14) 0.070 Uiso 1 calc R . C31 C 0.60240(9) 1.2068(2) 0.89624(12) 0.0446(6) Uani 1 d . . C32 C 0.62553(12) 1.2897(2) 0.9127(2) 0.0688(10) Uani 1 d . . H32A H 0.64358(12) 1.3019(2) 0.9015(2) 0.083 Uiso 1 calc R . C33 C 0.62180(14) 1.3542(3) 0.9457(2) 0.0822(12) Uani 1 d . . H33A H 0.63735(14) 1.4095(3) 0.9567(2) 0.099 Uiso 1 calc R . C34 C 0.59540(14) 1.3368(3) 0.9621(2) 0.0781(11) Uani 1 d . . H34A H 0.59314(14) 1.3802(3) 0.9843(2) 0.094 Uiso 1 calc R . C35 C 0.57220(14) 1.2562(3) 0.9462(2) 0.0789(11) Uani 1 d . . H35A H 0.55417(14) 1.2449(3) 0.9575(2) 0.095 Uiso 1 calc R . C36 C 0.57565(11) 1.1910(2) 0.9129(2) 0.0589(8) Uani 1 d . . H36A H 0.55973(11) 1.1363(2) 0.9019(2) 0.071 Uiso 1 calc R . C37 C 0.65756(10) 1.1355(2) 0.86749(13) 0.0476(7) Uani 1 d . . C38 C 0.66540(12) 1.1648(3) 0.82863(15) 0.0671(9) Uani 1 d . . H38A H 0.64132(12) 1.1804(3) 0.78935(15) 0.081 Uiso 1 calc R . C39 C 0.70788(14) 1.1717(3) 0.8460(2) 0.0798(11) Uani 1 d . . H39A H 0.71201(14) 1.1908(3) 0.8181(2) 0.096 Uiso 1 calc R . C40 C 0.74361(13) 1.1511(3) 0.9027(2) 0.0878(13) Uani 1 d . . H40A H 0.77238(13) 1.1580(3) 0.9147(2) 0.105 Uiso 1 calc R . C41 C 0.73682(14) 1.1202(5) 0.9420(2) 0.139(3) Uani 1 d . . H41A H 0.76113(14) 1.1046(5) 0.9812(2) 0.167 Uiso 1 calc R . C42 C 0.69378(13) 1.1116(4) 0.9242(2) 0.113(2) Uani 1 d . . H42A H 0.68965(13) 1.0891(4) 0.9515(2) 0.136 Uiso 1 calc R . C43 C 0.56301(10) 1.1776(2) 0.77483(12) 0.0503(7) Uani 1 d . . H43A H 0.53717(10) 1.1968(2) 0.77164(12) 0.060 Uiso 1 calc R . H43B H 0.57690(10) 1.2328(2) 0.77382(12) 0.060 Uiso 1 calc R . C44 C 0.54706(9) 1.1209(2) 0.72056(12) 0.0442(6) Uani 1 d . . C45 C 0.54743(11) 1.1395(2) 0.67348(14) 0.0595(8) Uani 1 d . . H45A H 0.55944(11) 1.1931(2) 0.67070(14) 0.071 Uiso 1 calc R . B7 B 0.65403(13) 1.4519(3) 0.7336(2) 0.0543(9) Uani 1 d . . C46 C 0.60496(11) 1.4417(2) 0.7188(2) 0.0583(8) Uani 1 d . . C47 C 0.56601(13) 1.4392(3) 0.6591(2) 0.0828(11) Uani 1 d . . H47A H 0.56855(13) 1.4463(3) 0.6285(2) 0.099 Uiso 1 calc R . C48 C 0.52399(15) 1.4269(3) 0.6431(2) 0.1006(14) Uani 1 d . . H48A H 0.49921(15) 1.4252(3) 0.6026(2) 0.121 Uiso 1 calc R . C49 C 0.5187(2) 1.4172(3) 0.6870(3) 0.0926(14) Uani 1 d . . H49A H 0.4905(2) 1.4082(3) 0.6765(3) 0.111 Uiso 1 calc R . C50 C 0.5555(2) 1.4209(2) 0.7462(2) 0.0784(11) Uani 1 d . . H50A H 0.5523(2) 1.4153(2) 0.7764(2) 0.094 Uiso 1 calc R . C51 C 0.59782(12) 1.4332(2) 0.7616(2) 0.0630(9) Uani 1 d . . H51A H 0.62234(12) 1.4358(2) 0.8022(2) 0.076 Uiso 1 calc R . C52 C 0.65027(11) 1.5310(2) 0.68918(15) 0.0605(8) Uani 1 d . . C53 C 0.6310(2) 1.6165(3) 0.6832(2) 0.0901(12) Uani 1 d . . H53A H 0.6186(2) 1.6259(3) 0.7029(2) 0.108 Uiso 1 calc R . C54 C 0.6295(2) 1.6874(3) 0.6493(2) 0.113(2) Uani 1 d . . H54A H 0.6169(2) 1.7435(3) 0.6472(2) 0.135 Uiso 1 calc R . C55 C 0.6465(2) 1.6755(4) 0.6188(2) 0.114(2) Uani 1 d . . H55A H 0.6453(2) 1.7229(4) 0.5957(2) 0.137 Uiso 1 calc R . C56 C 0.6651(2) 1.5936(3) 0.6228(2) 0.100(2) Uani 1 d . . H56A H 0.6767(2) 1.5849(3) 0.6020(2) 0.120 Uiso 1 calc R . C57 C 0.66720(13) 1.5218(3) 0.6577(2) 0.0719(10) Uani 1 d . . H57A H 0.68032(13) 1.4664(3) 0.6597(2) 0.086 Uiso 1 calc R . C58 C 0.69243(11) 1.4812(2) 0.80433(15) 0.0578(8) Uani 1 d . . C59 C 0.71454(12) 1.5648(3) 0.8233(2) 0.0750(10) Uani 1 d . . H59A H 0.70774(12) 1.6086(3) 0.7946(2) 0.090 Uiso 1 calc R . C60 C 0.74687(15) 1.5852(3) 0.8846(2) 0.0991(15) Uani 1 d . . H60A H 0.76136(15) 1.6418(3) 0.8961(2) 0.119 Uiso 1 calc R . C61 C 0.7573(2) 1.5216(4) 0.9280(2) 0.103(2) Uani 1 d . . H61A H 0.7778(2) 1.5360(4) 0.9688(2) 0.124 Uiso 1 calc R . C62 C 0.73757(15) 1.4382(4) 0.9106(2) 0.0927(13) Uani 1 d . . H62A H 0.74544(15) 1.3939(4) 0.9395(2) 0.111 Uiso 1 calc R . C63 C 0.70603(12) 1.4182(3) 0.8507(2) 0.0719(10) Uani 1 d . . H63A H 0.69300(12) 1.3601(3) 0.8401(2) 0.086 Uiso 1 calc R . C64 C 0.66887(11) 1.3516(2) 0.72219(13) 0.0544(8) Uani 1 d . . C65 C 0.63915(13) 1.2815(2) 0.68582(15) 0.0642(9) Uani 1 d . . H65A H 0.60904(13) 1.2895(2) 0.66771(15) 0.077 Uiso 1 calc R . C66 C 0.6526(2) 1.1999(3) 0.6754(2) 0.0845(12) Uani 1 d . . H66A H 0.6316(2) 1.1549(3) 0.6509(2) 0.101 Uiso 1 calc R . C67 C 0.6961(2) 1.1855(3) 0.7007(2) 0.0918(14) Uani 1 d . . H67A H 0.7051(2) 1.1310(3) 0.6936(2) 0.110 Uiso 1 calc R . C68 C 0.7269(2) 1.2527(3) 0.7370(2) 0.0861(12) Uani 1 d . . H68A H 0.7568(2) 1.2438(3) 0.7545(2) 0.103 Uiso 1 calc R . C69 C 0.71325(13) 1.3336(3) 0.7474(2) 0.0695(9) Uani 1 d . . H69A H 0.73468(13) 1.3779(3) 0.7723(2) 0.083 Uiso 1 calc R . N70 N 0.5002(2) 0.8038(4) 0.9995(2) 0.140(2) Uiso 1 d . . C71 C 0.4968(2) 0.7290(5) 0.9881(3) 0.121(2) Uiso 1 d . . C72 C 0.4910(3) 0.6300(6) 0.9714(4) 0.174(3) Uiso 1 d . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.05288(14) 0.03833(12) 0.04567(13) 0.00137(9) 0.03151(11) 0.00305(9) P2 0.0441(4) 0.0418(4) 0.0441(4) 0.0006(3) 0.0272(3) 0.0068(3) P3 0.0485(4) 0.0364(4) 0.0419(4) -0.0017(3) 0.0276(3) -0.0011(3) P4 0.0511(4) 0.0382(4) 0.0367(4) 0.0041(3) 0.0256(3) 0.0035(3) S5 0.0527(4) 0.0374(3) 0.0375(3) 0.0022(3) 0.0273(3) 0.0054(3) S6 0.0480(5) 0.0333(5) 0.0492(5) 0.000 0.0306(5) 0.000 C1 0.046(2) 0.053(2) 0.046(2) -0.0014(13) 0.0290(14) 0.0048(13) C2 0.071(2) 0.064(2) 0.088(3) 0.021(2) 0.057(2) 0.020(2) C3 0.090(3) 0.077(3) 0.095(3) 0.018(2) 0.071(3) 0.010(2) C4 0.081(3) 0.115(3) 0.097(3) 0.001(3) 0.071(3) -0.004(3) C5 0.072(3) 0.155(5) 0.107(3) 0.042(3) 0.066(3) 0.038(3) C6 0.064(2) 0.108(3) 0.082(3) 0.033(2) 0.052(2) 0.030(2) C7 0.049(2) 0.050(2) 0.050(2) 0.0045(13) 0.0315(15) 0.0089(13) C8 0.074(2) 0.052(2) 0.063(2) 0.006(2) 0.041(2) 0.013(2) C9 0.099(3) 0.058(2) 0.095(3) 0.022(2) 0.062(3) 0.025(2) C10 0.107(3) 0.094(3) 0.080(3) 0.038(3) 0.055(3) 0.046(3) C11 0.109(3) 0.104(4) 0.048(2) 0.006(2) 0.026(2) 0.032(3) C12 0.080(2) 0.068(2) 0.052(2) -0.003(2) 0.022(2) 0.023(2) C13 0.050(2) 0.056(2) 0.044(2) -0.0049(14) 0.0252(14) 0.0097(14) C14 0.046(2) 0.043(2) 0.043(2) -0.0035(12) 0.0211(14) 0.0070(13) C15 0.062(2) 0.036(2) 0.092(3) -0.005(2) 0.035(2) 0.0067(14) C16 0.065(2) 0.040(2) 0.045(2) 0.0063(13) 0.035(2) 0.0076(14) C17 0.085(2) 0.049(2) 0.049(2) 0.0007(15) 0.038(2) 0.003(2) C18 0.121(3) 0.049(2) 0.075(3) -0.003(2) 0.058(3) 0.003(2) C19 0.158(4) 0.045(2) 0.095(3) 0.024(2) 0.087(3) 0.026(2) C20 0.158(4) 0.058(2) 0.064(2) 0.024(2) 0.067(3) 0.037(3) C21 0.108(3) 0.050(2) 0.048(2) 0.0080(15) 0.044(2) 0.020(2) C22 0.053(2) 0.0385(15) 0.0405(15) 0.0027(12) 0.0267(14) 0.0039(12) C23 0.074(2) 0.080(2) 0.064(2) -0.019(2) 0.048(2) -0.015(2) C24 0.098(3) 0.088(3) 0.071(2) -0.023(2) 0.061(2) -0.006(2) C25 0.089(3) 0.066(2) 0.061(2) -0.020(2) 0.040(2) -0.006(2) C26 0.079(3) 0.120(4) 0.078(3) -0.042(3) 0.043(2) -0.038(3) C27 0.064(2) 0.109(3) 0.065(2) -0.028(2) 0.041(2) -0.021(2) C28 0.052(2) 0.050(2) 0.041(2) 0.0058(13) 0.0265(14) -0.0040(14) C29 0.0423(15) 0.054(2) 0.0356(14) 0.0029(12) 0.0241(13) -0.0031(13) C30 0.062(2) 0.075(2) 0.047(2) 0.003(2) 0.038(2) 0.014(2) C31 0.047(2) 0.0400(15) 0.043(2) -0.0041(12) 0.0256(14) -0.0003(12) C32 0.079(2) 0.058(2) 0.083(2) -0.026(2) 0.057(2) -0.025(2) C33 0.096(3) 0.058(2) 0.097(3) -0.036(2) 0.061(3) -0.027(2) C34 0.091(3) 0.065(2) 0.075(2) -0.023(2) 0.049(2) 0.003(2) C35 0.096(3) 0.072(2) 0.097(3) -0.014(2) 0.073(3) 0.001(2) C36 0.068(2) 0.046(2) 0.073(2) -0.011(2) 0.048(2) -0.0063(15) C37 0.052(2) 0.048(2) 0.047(2) 0.0068(13) 0.0328(15) 0.0053(13) C38 0.063(2) 0.090(3) 0.050(2) 0.005(2) 0.035(2) -0.011(2) C39 0.083(3) 0.103(3) 0.078(3) 0.001(2) 0.062(2) -0.012(2) C40 0.063(2) 0.121(4) 0.096(3) 0.012(3) 0.058(3) 0.011(2) C41 0.056(3) 0.272(8) 0.086(3) 0.068(4) 0.042(3) 0.047(4) C42 0.065(2) 0.210(6) 0.078(3) 0.070(3) 0.050(2) 0.041(3) C43 0.050(2) 0.0370(15) 0.047(2) -0.0021(13) 0.0207(14) -0.0013(13) C44 0.0431(15) 0.0389(15) 0.0402(14) 0.0015(12) 0.0204(13) -0.0037(12) C45 0.063(2) 0.059(2) 0.056(2) 0.004(2) 0.036(2) -0.018(2) B7 0.058(2) 0.057(2) 0.049(2) 0.003(2) 0.033(2) -0.006(2) C46 0.063(2) 0.049(2) 0.066(2) 0.0022(15) 0.041(2) -0.0039(15) C47 0.065(2) 0.105(3) 0.074(3) 0.008(2) 0.040(2) -0.007(2) C48 0.065(3) 0.113(4) 0.104(4) 0.006(3) 0.042(3) -0.005(2) C49 0.074(3) 0.070(3) 0.148(5) 0.002(3) 0.076(3) 0.001(2) C50 0.106(3) 0.047(2) 0.127(4) 0.005(2) 0.094(3) 0.009(2) C51 0.078(2) 0.045(2) 0.083(2) 0.003(2) 0.058(2) 0.002(2) C52 0.065(2) 0.058(2) 0.054(2) 0.002(2) 0.035(2) -0.013(2) C53 0.113(3) 0.071(3) 0.102(3) 0.023(2) 0.074(3) 0.011(2) C54 0.148(5) 0.067(3) 0.120(4) 0.027(3) 0.081(4) 0.004(3) C55 0.169(5) 0.079(3) 0.089(3) 0.014(3) 0.075(4) -0.032(3) C56 0.145(4) 0.091(3) 0.083(3) -0.005(3) 0.080(3) -0.041(3) C57 0.089(3) 0.070(2) 0.060(2) -0.004(2) 0.047(2) -0.025(2) C58 0.059(2) 0.059(2) 0.059(2) -0.005(2) 0.039(2) -0.003(2) C59 0.068(2) 0.072(2) 0.077(3) -0.013(2) 0.040(2) -0.006(2) C60 0.077(3) 0.088(3) 0.100(3) -0.034(3) 0.038(3) -0.008(2) C61 0.081(3) 0.128(4) 0.067(3) -0.022(3) 0.029(2) 0.017(3) C62 0.087(3) 0.119(4) 0.060(2) 0.005(2) 0.039(2) 0.022(3) C63 0.073(2) 0.083(3) 0.054(2) 0.005(2) 0.036(2) 0.007(2) C64 0.069(2) 0.057(2) 0.050(2) 0.0055(14) 0.043(2) -0.006(2) C65 0.084(2) 0.060(2) 0.060(2) -0.001(2) 0.051(2) -0.013(2) C66 0.139(4) 0.059(2) 0.080(3) -0.004(2) 0.079(3) -0.017(2) C67 0.155(5) 0.068(3) 0.101(3) 0.012(2) 0.104(4) 0.014(3) C68 0.105(3) 0.092(3) 0.097(3) 0.025(3) 0.081(3) 0.025(3) C69 0.080(2) 0.073(2) 0.077(2) 0.003(2) 0.059(2) -0.002(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ag1 P3 2.5221(8) . ? Ag1 P4 2.5307(8) . ? Ag1 P2 2.5333(7) . ? P2 C7 1.820(3) . ? P2 C1 1.824(3) . ? P2 C13 1.849(3) . ? P3 C37 1.813(3) . ? P3 C31 1.822(3) . ? P3 C43 1.851(3) . ? P4 C22 1.819(3) . ? P4 C16 1.829(3) . ? P4 C28 1.851(3) . ? S5 C44 1.731(3) 2_656 ? S5 C29 1.733(3) . ? S6 C14 1.729(3) 2_656 ? S6 C14 1.729(3) . ? C1 C6 1.373(4) . ? C1 C2 1.381(4) . ? C2 C3 1.374(5) . ? C3 C4 1.352(6) . ? C4 C5 1.359(6) . ? C5 C6 1.381(5) . ? C7 C12 1.372(4) . ? C7 C8 1.383(4) . ? C8 C9 1.378(5) . ? C9 C10 1.349(6) . ? C10 C11 1.355(6) . ? C11 C12 1.385(5) . ? C13 C14 1.496(4) . ? C14 C15 1.346(4) . ? C15 C15 1.403(7) 2_656 ? C16 C17 1.382(4) . ? C16 C21 1.384(4) . ? C17 C18 1.381(5) . ? C18 C19 1.374(5) . ? C19 C20 1.369(6) . ? C20 C21 1.383(5) . ? C22 C27 1.369(5) . ? C22 C23 1.371(4) . ? C23 C24 1.384(5) . ? C24 C25 1.352(5) . ? C25 C26 1.360(6) . ? C26 C27 1.380(5) . ? C28 C29 1.492(4) . ? C29 C30 1.352(4) . ? C30 C45 1.415(4) 2_656 ? C31 C36 1.376(4) . ? C31 C32 1.391(4) . ? C32 C33 1.385(5) . ? C33 C34 1.360(5) . ? C34 C35 1.364(5) . ? C35 C36 1.392(4) . ? C37 C42 1.363(5) . ? C37 C38 1.365(4) . ? C38 C39 1.373(5) . ? C39 C40 1.345(5) . ? C40 C41 1.358(6) . ? C41 C42 1.390(6) . ? C43 C44 1.495(4) . ? C44 C45 1.359(4) . ? C44 S5 1.731(3) 2_656 ? C45 C30 1.415(4) 2_656 ? B7 C52 1.637(5) . ? B7 C58 1.641(5) . ? B7 C46 1.648(5) . ? B7 C64 1.663(5) . ? C46 C51 1.393(5) . ? C46 C47 1.396(5) . ? C47 C48 1.378(6) . ? C48 C49 1.372(6) . ? C49 C50 1.365(6) . ? C50 C51 1.398(5) . ? C52 C57 1.385(5) . ? C52 C53 1.399(5) . ? C53 C54 1.382(6) . ? C54 C55 1.363(7) . ? C55 C56 1.353(7) . ? C56 C57 1.400(5) . ? C58 C59 1.384(5) . ? C58 C63 1.404(5) . ? C59 C60 1.399(6) . ? C60 C61 1.381(7) . ? C61 C62 1.349(7) . ? C62 C63 1.369(5) . ? C64 C65 1.391(4) . ? C64 C69 1.394(5) . ? C65 C66 1.392(5) . ? C66 C67 1.355(6) . ? C67 C68 1.375(6) . ? C68 C69 1.387(5) . ? N70 C71 1.118(7) . ? C71 C72 1.487(9) . ? 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 P3 Ag1 P4 123.24(2) . . ? P3 Ag1 P2 117.52(3) . . ? P4 Ag1 P2 116.94(3) . . ? C7 P2 C1 105.66(13) . . ? C7 P2 C13 105.29(14) . . ? C1 P2 C13 100.47(13) . . ? C7 P2 Ag1 110.13(9) . . ? C1 P2 Ag1 116.72(10) . . ? C13 P2 Ag1 117.28(9) . . ? C37 P3 C31 104.02(13) . . ? C37 P3 C43 105.90(14) . . ? C31 P3 C43 98.82(13) . . ? C37 P3 Ag1 111.12(10) . . ? C31 P3 Ag1 116.33(9) . . ? C43 P3 Ag1 118.93(9) . . ? C22 P4 C16 104.19(13) . . ? C22 P4 C28 105.02(14) . . ? C16 P4 C28 100.65(14) . . ? C22 P4 Ag1 115.51(10) . . ? C16 P4 Ag1 116.86(10) . . ? C28 P4 Ag1 112.88(9) . . ? C44 S5 C29 92.82(14) 2_656 . ? C14 S6 C14 93.0(2) 2_656 . ? C6 C1 C2 118.2(3) . . ? C6 C1 P2 123.2(3) . . ? C2 C1 P2 118.6(2) . . ? C3 C2 C1 121.0(3) . . ? C4 C3 C2 120.1(4) . . ? C3 C4 C5 119.9(4) . . ? C4 C5 C6 120.6(4) . . ? C1 C6 C5 120.2(4) . . ? C12 C7 C8 118.3(3) . . ? C12 C7 P2 117.3(2) . . ? C8 C7 P2 124.5(2) . . ? C9 C8 C7 120.4(3) . . ? C10 C9 C8 120.6(4) . . ? C9 C10 C11 120.0(4) . . ? C10 C11 C12 120.4(4) . . ? C7 C12 C11 120.4(4) . . ? C14 C13 P2 114.3(2) . . ? C15 C14 C13 131.1(3) . . ? C15 C14 S6 109.2(2) . . ? C13 C14 S6 119.7(2) . . ? C14 C15 C15 114.3(2) . 2_656 ? C17 C16 C21 118.6(3) . . ? C17 C16 P4 118.6(2) . . ? C21 C16 P4 122.8(2) . . ? C18 C17 C16 120.7(3) . . ? C19 C18 C17 119.8(4) . . ? C20 C19 C18 120.4(3) . . ? C19 C20 C21 119.7(3) . . ? C20 C21 C16 120.8(3) . . ? C27 C22 C23 117.3(3) . . ? C27 C22 P4 118.1(2) . . ? C23 C22 P4 124.5(2) . . ? C22 C23 C24 121.1(3) . . ? C25 C24 C23 120.3(4) . . ? C24 C25 C26 119.7(4) . . ? C25 C26 C27 119.7(4) . . ? C22 C27 C26 121.8(3) . . ? C29 C28 P4 113.9(2) . . ? C30 C29 C28 130.4(3) . . ? C30 C29 S5 109.8(2) . . ? C28 C29 S5 119.8(2) . . ? C29 C30 C45 114.0(3) . 2_656 ? C36 C31 C32 118.6(3) . . ? C36 C31 P3 118.5(2) . . ? C32 C31 P3 122.8(2) . . ? C33 C32 C31 120.3(3) . . ? C34 C33 C32 120.0(3) . . ? C33 C34 C35 120.8(3) . . ? C34 C35 C36 119.6(4) . . ? C31 C36 C35 120.7(3) . . ? C42 C37 C38 117.1(3) . . ? C42 C37 P3 117.4(2) . . ? C38 C37 P3 125.5(2) . . ? C37 C38 C39 121.8(3) . . ? C40 C39 C38 120.9(3) . . ? C39 C40 C41 118.6(4) . . ? C40 C41 C42 120.5(4) . . ? C37 C42 C41 121.1(4) . . ? C44 C43 P3 116.5(2) . . ? C45 C44 C43 130.1(3) . . ? C45 C44 S5 109.8(2) . 2_656 ? C43 C44 S5 120.1(2) . 2_656 ? C44 C45 C30 113.6(3) . 2_656 ? C52 B7 C58 109.7(3) . . ? C52 B7 C46 108.4(3) . . ? C58 B7 C46 110.7(3) . . ? C52 B7 C64 110.4(3) . . ? C58 B7 C64 107.8(3) . . ? C46 B7 C64 109.7(3) . . ? C51 C46 C47 114.1(3) . . ? C51 C46 B7 125.5(3) . . ? C47 C46 B7 120.3(3) . . ? C48 C47 C46 123.7(4) . . ? C49 C48 C47 120.0(4) . . ? C50 C49 C48 119.1(4) . . ? C49 C50 C51 120.0(4) . . ? C46 C51 C50 123.0(4) . . ? C57 C52 C53 115.1(3) . . ? C57 C52 B7 124.3(3) . . ? C53 C52 B7 120.5(3) . . ? C54 C53 C52 122.7(4) . . ? C55 C54 C53 120.3(5) . . ? C56 C55 C54 119.1(4) . . ? C55 C56 C57 120.9(4) . . ? C52 C57 C56 121.8(4) . . ? C59 C58 C63 115.1(3) . . ? C59 C58 B7 124.8(3) . . ? C63 C58 B7 120.0(3) . . ? C58 C59 C60 121.7(4) . . ? C61 C60 C59 120.2(4) . . ? C62 C61 C60 119.1(4) . . ? C61 C62 C63 120.6(5) . . ? C62 C63 C58 123.1(4) . . ? C65 C64 C69 114.7(3) . . ? C65 C64 B7 124.4(3) . . ? C69 C64 B7 120.9(3) . . ? C64 C65 C66 122.7(4) . . ? C67 C66 C65 120.7(4) . . ? C66 C67 C68 118.9(4) . . ? C67 C68 C69 120.1(4) . . ? C68 C69 C64 122.9(4) . . ? N70 C71 C72 178.2(8) . . ? _refine_diff_density_max 0.571 _refine_diff_density_min -0.600 _refine_diff_density_rms 0.049 data_mkf62a _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C60.5 H53.5 Ag3 Cl0.5 I3 O0.25 P4 S2 ' _chemical_formula_weight 1694.57 _chemical_melting_point ? _chemical_compound_source ? 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' 'P' 'P' 0.1023 0.0942 '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' 'I' 'I' -0.4742 1.8119 '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' 'O' 'O' 0.0106 0.0060 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 55.9887(8) _cell_length_b 9.8065(1) _cell_length_c 23.3335(1) _cell_angle_alpha 90.00 _cell_angle_beta 91.268(1) _cell_angle_gamma 90.00 _cell_volume 12808.2(2) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'Crystal fragment in glass capillary' _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.758 _exptl_crystal_density_method ? _exptl_crystal_F_000 6552 _exptl_absorpt_coefficient_mu 2.576 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.670 _exptl_absorpt_correction_T_max 0.928 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34588 _diffrn_reflns_av_R_equivalents 0.0342 _diffrn_reflns_av_sigmaI/netI 0.0333 _diffrn_reflns_limit_h_min -69 _diffrn_reflns_limit_h_max 58 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.75 _diffrn_reflns_theta_max 26.37 _reflns_number_total 12846 _reflns_number_observed 10366 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0344P)^2^+21.5020P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12846 _refine_ls_number_parameters 691 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0458 _refine_ls_R_factor_obs 0.0323 _refine_ls_wR_factor_all 0.0852 _refine_ls_wR_factor_obs 0.0790 _refine_ls_goodness_of_fit_all 1.084 _refine_ls_goodness_of_fit_obs 1.126 _refine_ls_restrained_S_all 1.084 _refine_ls_restrained_S_obs 1.126 _refine_ls_shift/esd_max 0.015 _refine_ls_shift/esd_mean 0.000 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Ag1 Ag 0.140025(7) 0.43193(4) 0.34218(2) 0.07337(12) Uani 1 d . . Ag2 Ag 0.179496(5) 0.63800(3) 0.314500(12) 0.04237(8) Uani 1 d . . Ag3 Ag 0.092139(5) 0.53098(4) 0.385004(13) 0.05005(9) Uani 1 d . . I1 I 0.131078(5) 0.71324(3) 0.356691(13) 0.05174(8) Uani 1 d . . I2 I 0.184019(5) 0.34188(3) 0.305911(13) 0.05390(8) Uani 1 d . . I3 I 0.105846(6) 0.23708(3) 0.36844(2) 0.07044(10) Uani 1 d . . S1 S 0.16076(2) 0.43501(10) 0.46987(4) 0.0439(2) Uani 1 d . . S2 S 0.11958(2) 0.45127(11) 0.21736(4) 0.0458(2) Uani 1 d . . P1 P 0.20625(2) 0.68997(9) 0.39685(4) 0.0356(2) Uani 1 d . . P2 P 0.09064(2) 0.51936(12) 0.49013(4) 0.0449(2) Uani 1 d . . P3 P 0.06101(2) 0.55162(11) 0.30932(4) 0.0425(2) Uani 1 d . . P4 P 0.17878(2) 0.69323(10) 0.21134(4) 0.0356(2) Uani 1 d . . C1 C 0.23766(6) 0.6807(4) 0.3763(2) 0.0389(8) Uani 1 d . . C2 C 0.25183(9) 0.7943(5) 0.3716(3) 0.0733(15) Uani 1 d . . H2A H 0.24604(9) 0.8787(5) 0.3829(3) 0.088 Uiso 1 calc R . C3 C 0.27468(10) 0.7847(6) 0.3500(3) 0.086(2) Uani 1 d . . H3A H 0.28390(10) 0.8630(6) 0.3466(3) 0.103 Uiso 1 calc R . C4 C 0.28372(8) 0.6625(5) 0.3339(2) 0.0681(13) Uani 1 d . . H4A H 0.29901(8) 0.6567(5) 0.3194(2) 0.082 Uiso 1 calc R . C5 C 0.27007(8) 0.5483(5) 0.3394(2) 0.0677(13) Uani 1 d . . H5A H 0.27620(8) 0.4639(5) 0.3291(2) 0.081 Uiso 1 calc R . C6 C 0.24682(8) 0.5572(4) 0.3606(2) 0.0562(11) Uani 1 d . . H6A H 0.23761(8) 0.4788(4) 0.3638(2) 0.067 Uiso 1 calc R . C7 C 0.20334(6) 0.8544(4) 0.43223(15) 0.0381(8) Uani 1 d . . C8 C 0.21712(8) 0.8927(4) 0.4801(2) 0.0524(10) Uani 1 d . . H8A H 0.22857(8) 0.8329(4) 0.4949(2) 0.063 Uiso 1 calc R . C9 C 0.21400(10) 1.0178(5) 0.5057(2) 0.0628(12) Uani 1 d . . H9A H 0.22348(10) 1.0426(5) 0.5372(2) 0.075 Uiso 1 calc R . C10 C 0.19692(9) 1.1059(5) 0.4846(2) 0.0612(12) Uani 1 d . . H10A H 0.19474(9) 1.1900(5) 0.5022(2) 0.073 Uiso 1 calc R . C11 C 0.18303(9) 1.0706(4) 0.4377(2) 0.0614(12) Uani 1 d . . H11A H 0.17146(9) 1.1306(4) 0.4235(2) 0.074 Uiso 1 calc R . C12 C 0.18630(7) 0.9455(4) 0.4115(2) 0.0482(9) Uani 1 d . . H12A H 0.17694(7) 0.9223(4) 0.3795(2) 0.058 Uiso 1 calc R . C13 C 0.20512(6) 0.5646(4) 0.4570(2) 0.0427(9) Uani 1 d . . H13A H 0.20863(6) 0.4743(4) 0.4423(2) 0.051 Uiso 1 calc R . H13B H 0.21738(6) 0.5875(4) 0.4854(2) 0.051 Uiso 1 calc R . C14 C 0.18134(7) 0.5617(4) 0.4852(2) 0.0405(8) Uani 1 d . . C15 C 0.17250(8) 0.6493(5) 0.5241(2) 0.0544(10) Uani 1 d . . H15A H 0.18091(8) 0.7244(5) 0.5381(2) 0.065 Uiso 1 calc R . C16 C 0.14900(8) 0.6152(5) 0.5413(2) 0.0535(10) Uani 1 d . . H16A H 0.14060(8) 0.6665(5) 0.5677(2) 0.064 Uiso 1 calc R . C17 C 0.13997(7) 0.5015(4) 0.5159(2) 0.0421(9) Uani 1 d . . C18 C 0.11647(7) 0.4317(4) 0.5253(2) 0.0469(9) Uani 1 d . . H18A H 0.11378(7) 0.4262(4) 0.5661(2) 0.056 Uiso 1 calc R . H18B H 0.11736(7) 0.3392(4) 0.5106(2) 0.056 Uiso 1 calc R . C19 C 0.06553(7) 0.4176(5) 0.5131(2) 0.0525(10) Uani 1 d . . C20 C 0.06662(9) 0.3159(6) 0.5545(2) 0.0707(14) Uani 1 d . . H20A H 0.08109(9) 0.2990(6) 0.5735(2) 0.085 Uiso 1 calc R . C21 C 0.04707(10) 0.2400(7) 0.5682(3) 0.086(2) Uani 1 d . . H21A H 0.04830(10) 0.1709(7) 0.5954(3) 0.104 Uiso 1 calc R . C22 C 0.02528(12) 0.2677(8) 0.5407(3) 0.104(2) Uani 1 d . . H22A H 0.01173(12) 0.2191(8) 0.5506(3) 0.125 Uiso 1 calc R . C23 C 0.02367(10) 0.3650(8) 0.4996(3) 0.104(2) Uani 1 d . . H23A H 0.00913(10) 0.3810(8) 0.4807(3) 0.125 Uiso 1 calc R . C24 C 0.04337(9) 0.4398(7) 0.4857(2) 0.084(2) Uani 1 d . . H24A H 0.04200(9) 0.5067(7) 0.4576(2) 0.101 Uiso 1 calc R . C25 C 0.08852(8) 0.6769(5) 0.5317(2) 0.0522(10) Uani 1 d . . C26 C 0.08082(10) 0.6789(6) 0.5874(2) 0.0693(13) Uani 1 d . . H26A H 0.07584(10) 0.5984(6) 0.6045(2) 0.083 Uiso 1 calc R . C27 C 0.08045(12) 0.7990(7) 0.6180(3) 0.087(2) Uani 1 d . . H27A H 0.07495(12) 0.7989(7) 0.6553(3) 0.105 Uiso 1 calc R . C28 C 0.08800(12) 0.9177(7) 0.5944(3) 0.096(2) Uani 1 d . . H28A H 0.08744(12) 0.9983(7) 0.6154(3) 0.115 Uiso 1 calc R . C29 C 0.09650(13) 0.9185(6) 0.5394(3) 0.097(2) Uani 1 d . . H29A H 0.10220(13) 0.9988(6) 0.5235(3) 0.116 Uiso 1 calc R . C30 C 0.09648(11) 0.7981(6) 0.5078(2) 0.080(2) Uani 1 d . . H30A H 0.10183(11) 0.7987(6) 0.4703(2) 0.096 Uiso 1 calc R . C31 C 0.03271(7) 0.4650(5) 0.3228(2) 0.0493(10) Uani 1 d . . C32 C 0.03081(10) 0.3255(6) 0.3150(3) 0.085(2) Uani 1 d . . H32A H 0.04379(10) 0.2770(6) 0.3014(3) 0.102 Uiso 1 calc R . C33 C 0.00994(12) 0.2573(7) 0.3269(3) 0.106(2) Uani 1 d . . H33A H 0.00867(12) 0.1645(7) 0.3192(3) 0.127 Uiso 1 calc R . C34 C -0.00897(10) 0.3258(8) 0.3499(3) 0.088(2) Uani 1 d . . H34A H -0.02291(10) 0.2795(8) 0.3587(3) 0.105 Uiso 1 calc R . C35 C -0.00710(9) 0.4618(7) 0.3597(2) 0.076(2) Uani 1 d . . H35A H -0.01977(9) 0.5086(7) 0.3757(2) 0.091 Uiso 1 calc R . C36 C 0.01366(8) 0.5321(6) 0.3460(2) 0.0630(12) Uani 1 d . . H36A H 0.01463(8) 0.6255(6) 0.3527(2) 0.076 Uiso 1 calc R . C37 C 0.05212(7) 0.7192(4) 0.2830(2) 0.0464(9) Uani 1 d . . C38 C 0.06599(9) 0.8321(5) 0.2983(2) 0.0630(12) Uani 1 d . . H38A H 0.07851(9) 0.8227(5) 0.3249(2) 0.076 Uiso 1 calc R . C39 C 0.06107(10) 0.9586(5) 0.2739(3) 0.081(2) Uani 1 d . . H39A H 0.07045(10) 1.0332(5) 0.2843(3) 0.097 Uiso 1 calc R . C40 C 0.04298(10) 0.9755(6) 0.2353(3) 0.078(2) Uani 1 d . . H40A H 0.04005(10) 1.0607(6) 0.2191(3) 0.094 Uiso 1 calc R . C41 C 0.02896(9) 0.8661(6) 0.2203(2) 0.0683(13) Uani 1 d . . H41A H 0.01635(9) 0.8778(6) 0.1942(2) 0.082 Uiso 1 calc R . C42 C 0.03331(7) 0.7376(5) 0.2436(2) 0.0557(11) Uani 1 d . . H42A H 0.02370(7) 0.6641(5) 0.2329(2) 0.067 Uiso 1 calc R . C43 C 0.07080(7) 0.4665(5) 0.2426(2) 0.0482(9) Uani 1 d . . H43A H 0.07456(7) 0.3719(5) 0.2510(2) 0.058 Uiso 1 calc R . H43B H 0.05776(7) 0.4679(5) 0.2146(2) 0.058 Uiso 1 calc R . C44 C 0.09231(6) 0.5339(4) 0.2174(2) 0.0441(9) Uani 1 d . . C45 C 0.09433(7) 0.6582(5) 0.1926(2) 0.0506(10) Uani 1 d . . H45A H 0.08160(7) 0.7186(5) 0.1886(2) 0.061 Uiso 1 calc R . C46 C 0.11762(7) 0.6879(5) 0.1734(2) 0.0485(9) Uani 1 d . . H46A H 0.12164(7) 0.7694(5) 0.1557(2) 0.058 Uiso 1 calc R . C47 C 0.13347(6) 0.5854(4) 0.18355(15) 0.0407(8) Uani 1 d . . C48 C 0.15942(6) 0.5768(4) 0.1683(2) 0.0434(9) Uani 1 d . . H48A H 0.16099(6) 0.5985(4) 0.1280(2) 0.052 Uiso 1 calc R . H48B H 0.16490(6) 0.4839(4) 0.1741(2) 0.052 Uiso 1 calc R . C49 C 0.16766(6) 0.8612(4) 0.1897(2) 0.0400(8) Uani 1 d . . C50 C 0.15808(8) 0.9447(4) 0.2313(2) 0.0520(10) Uani 1 d . . H50A H 0.15890(8) 0.9179(4) 0.2695(2) 0.062 Uiso 1 calc R . C51 C 0.14731(9) 1.0677(5) 0.2167(2) 0.0629(12) Uani 1 d . . H51A H 0.14089(9) 1.1227(5) 0.2450(2) 0.075 Uiso 1 calc R . C52 C 0.14619(9) 1.1076(5) 0.1606(2) 0.0642(12) Uani 1 d . . H52A H 0.13872(9) 1.1892(5) 0.1506(2) 0.077 Uiso 1 calc R . C53 C 0.15599(9) 1.0284(5) 0.1189(2) 0.0630(12) Uani 1 d . . H53A H 0.15540(9) 1.0569(5) 0.0809(2) 0.076 Uiso 1 calc R . C54 C 0.16675(8) 0.9061(5) 0.1333(2) 0.0531(10) Uani 1 d . . H54A H 0.17349(8) 0.8531(5) 0.1049(2) 0.064 Uiso 1 calc R . C55 C 0.20769(6) 0.6763(4) 0.1768(2) 0.0386(8) Uani 1 d . . C56 C 0.21046(7) 0.6556(4) 0.1181(2) 0.0469(9) Uani 1 d . . H56A H 0.19705(7) 0.6438(4) 0.0944(2) 0.056 Uiso 1 calc R . C57 C 0.23302(8) 0.6525(4) 0.0948(2) 0.0546(10) Uani 1 d . . H57A H 0.23455(8) 0.6398(4) 0.0555(2) 0.065 Uiso 1 calc R . C58 C 0.25302(8) 0.6677(5) 0.1287(2) 0.0604(12) Uani 1 d . . H58A H 0.26810(8) 0.6670(5) 0.1128(2) 0.072 Uiso 1 calc R . C59 C 0.25053(8) 0.6839(6) 0.1867(2) 0.0697(14) Uani 1 d . . H59A H 0.26407(8) 0.6925(6) 0.2103(2) 0.084 Uiso 1 calc R . C60 C 0.22797(7) 0.6876(5) 0.2108(2) 0.0555(11) Uani 1 d . . H60A H 0.22662(7) 0.6978(5) 0.2502(2) 0.067 Uiso 1 calc R . C61 C -0.03999(7) 0.0845(5) 0.5493(2) 0.233(37) Uani 0.25 d PRD 2 H61A H -0.04941(7) 0.1616(5) 0.5617(2) 0.279 Uiso 0.25 calc PR 2 H61B H -0.05108(7) 0.0097(5) 0.5431(2) 0.279 Uiso 0.25 calc PR 2 Cl1 Cl -0.0304(3) 0.1220(18) 0.4905(9) 0.359(16) Uani 0.25 d PD 2 Cl2 Cl -0.0244(3) 0.0452(18) 0.5989(5) 0.214(7) Uani 0.25 d PD 2 C62 C -0.0377(5) 0.0976(34) 0.5815(11) 0.083(8) Uani 0.25 d P 1 O62 O -0.0526(3) -0.0330(18) 0.5662(6) 0.087(5) Uani 0.25 d P 1 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 Ag1 0.0507(2) 0.0622(2) 0.1080(3) -0.0047(2) 0.0193(2) -0.0003(2) Ag2 0.0411(2) 0.0485(2) 0.03730(15) 0.00016(12) -0.00243(11) -0.00234(12) Ag3 0.0406(2) 0.0713(2) 0.0382(2) 0.00230(14) -0.00139(12) -0.00173(14) I1 0.03691(13) 0.0518(2) 0.0668(2) -0.00019(13) 0.00947(12) -0.00035(12) I2 0.04566(15) 0.04257(15) 0.0737(2) -0.00534(13) 0.00594(13) 0.00573(11) I3 0.0637(2) 0.0541(2) 0.0939(3) -0.0064(2) 0.0085(2) -0.01065(15) S1 0.0422(5) 0.0391(5) 0.0504(5) -0.0023(4) 0.0021(4) 0.0011(4) S2 0.0349(5) 0.0486(6) 0.0539(6) -0.0091(4) 0.0017(4) 0.0008(4) P1 0.0340(5) 0.0330(5) 0.0396(5) -0.0011(4) -0.0026(4) 0.0022(4) P2 0.0415(5) 0.0578(6) 0.0354(5) 0.0042(4) 0.0013(4) 0.0008(5) P3 0.0307(5) 0.0557(6) 0.0409(5) -0.0052(4) -0.0011(4) 0.0001(4) P4 0.0341(5) 0.0383(5) 0.0344(5) 0.0005(4) -0.0005(4) 0.0017(4) C1 0.037(2) 0.040(2) 0.040(2) -0.001(2) -0.0029(15) -0.001(2) C2 0.063(3) 0.042(2) 0.116(4) -0.010(3) 0.029(3) -0.009(2) C3 0.063(3) 0.061(3) 0.135(5) -0.010(3) 0.034(3) -0.020(3) C4 0.039(2) 0.079(3) 0.087(4) 0.001(3) 0.012(2) 0.001(2) C5 0.051(3) 0.054(3) 0.099(4) 0.005(3) 0.016(2) 0.012(2) C6 0.044(2) 0.041(2) 0.084(3) -0.003(2) 0.009(2) 0.005(2) C7 0.040(2) 0.036(2) 0.038(2) 0.0010(15) 0.0013(15) 0.000(2) C8 0.059(3) 0.050(2) 0.048(2) -0.003(2) -0.012(2) 0.006(2) C9 0.084(3) 0.059(3) 0.045(2) -0.013(2) -0.005(2) -0.005(3) C10 0.089(3) 0.042(2) 0.053(3) -0.011(2) 0.014(2) 0.003(2) C11 0.071(3) 0.041(2) 0.071(3) -0.003(2) -0.002(2) 0.018(2) C12 0.051(2) 0.043(2) 0.050(2) -0.002(2) -0.009(2) 0.007(2) C13 0.037(2) 0.041(2) 0.049(2) 0.008(2) -0.001(2) 0.002(2) C14 0.040(2) 0.041(2) 0.040(2) 0.003(2) -0.002(2) 0.001(2) C15 0.055(3) 0.056(3) 0.052(2) -0.010(2) 0.000(2) -0.010(2) C16 0.054(2) 0.062(3) 0.045(2) -0.014(2) 0.007(2) -0.003(2) C17 0.042(2) 0.050(2) 0.034(2) 0.006(2) 0.000(2) 0.003(2) C18 0.043(2) 0.053(2) 0.045(2) 0.011(2) 0.001(2) 0.001(2) C19 0.043(2) 0.073(3) 0.041(2) 0.001(2) 0.004(2) -0.007(2) C20 0.058(3) 0.092(4) 0.061(3) 0.015(3) 0.003(2) -0.015(3) C21 0.072(4) 0.106(5) 0.082(4) 0.024(3) 0.010(3) -0.026(3) C22 0.070(4) 0.138(6) 0.106(5) -0.009(5) 0.027(4) -0.041(4) C23 0.050(3) 0.152(7) 0.110(5) 0.024(5) -0.006(3) -0.023(4) C24 0.052(3) 0.120(5) 0.080(4) 0.025(3) -0.004(3) -0.008(3) C25 0.050(2) 0.060(3) 0.046(2) -0.003(2) -0.002(2) 0.010(2) C26 0.080(3) 0.075(3) 0.053(3) -0.007(2) 0.008(2) 0.005(3) C27 0.103(5) 0.092(4) 0.067(3) -0.022(3) 0.004(3) 0.017(4) C28 0.106(5) 0.081(4) 0.100(5) -0.035(4) -0.012(4) 0.027(4) C29 0.119(5) 0.060(3) 0.112(5) -0.002(4) 0.002(4) 0.000(3) C30 0.102(4) 0.066(3) 0.073(3) 0.001(3) 0.015(3) 0.003(3) C31 0.034(2) 0.067(3) 0.047(2) -0.003(2) -0.001(2) -0.004(2) C32 0.066(3) 0.075(4) 0.114(5) -0.020(3) 0.027(3) -0.021(3) C33 0.084(4) 0.096(5) 0.138(6) -0.027(4) 0.031(4) -0.038(4) C34 0.051(3) 0.120(5) 0.094(4) 0.002(4) 0.008(3) -0.029(3) C35 0.041(3) 0.110(5) 0.077(4) 0.010(3) 0.010(2) 0.004(3) C36 0.042(2) 0.080(3) 0.067(3) 0.003(3) 0.006(2) 0.002(2) C37 0.036(2) 0.060(3) 0.043(2) -0.006(2) 0.001(2) 0.004(2) C38 0.056(3) 0.063(3) 0.070(3) -0.011(2) -0.011(2) 0.001(2) C39 0.079(4) 0.054(3) 0.109(5) -0.006(3) -0.014(3) -0.001(3) C40 0.076(4) 0.068(3) 0.090(4) 0.016(3) 0.009(3) 0.013(3) C41 0.051(3) 0.090(4) 0.064(3) 0.013(3) -0.002(2) 0.018(3) C42 0.040(2) 0.074(3) 0.053(2) 0.000(2) -0.001(2) 0.004(2) C43 0.036(2) 0.061(3) 0.047(2) -0.011(2) 0.001(2) -0.002(2) C44 0.031(2) 0.062(3) 0.039(2) -0.014(2) -0.0029(15) 0.003(2) C45 0.040(2) 0.070(3) 0.042(2) -0.001(2) -0.002(2) 0.012(2) C46 0.043(2) 0.061(3) 0.041(2) 0.007(2) -0.001(2) 0.003(2) C47 0.038(2) 0.050(2) 0.034(2) -0.008(2) 0.0011(15) -0.003(2) C48 0.038(2) 0.050(2) 0.042(2) -0.009(2) 0.002(2) -0.002(2) C49 0.039(2) 0.041(2) 0.040(2) 0.003(2) -0.002(2) 0.000(2) C50 0.066(3) 0.046(2) 0.044(2) -0.002(2) 0.001(2) 0.009(2) C51 0.074(3) 0.048(3) 0.066(3) -0.009(2) 0.010(2) 0.013(2) C52 0.070(3) 0.049(3) 0.074(3) 0.011(2) 0.000(2) 0.015(2) C53 0.068(3) 0.061(3) 0.060(3) 0.020(2) 0.002(2) 0.014(2) C54 0.057(3) 0.058(3) 0.044(2) 0.003(2) 0.005(2) 0.012(2) C55 0.039(2) 0.034(2) 0.042(2) 0.004(2) 0.004(2) 0.002(2) C56 0.046(2) 0.051(2) 0.044(2) -0.001(2) 0.003(2) 0.004(2) C57 0.056(3) 0.055(3) 0.054(2) -0.004(2) 0.018(2) 0.006(2) C58 0.047(2) 0.058(3) 0.077(3) 0.006(2) 0.022(2) 0.004(2) C59 0.037(2) 0.092(4) 0.080(3) 0.005(3) -0.002(2) -0.003(2) C60 0.042(2) 0.073(3) 0.051(2) 0.001(2) 0.001(2) -0.003(2) C61 0.085(22) 0.544(103) 0.070(20) 0.161(39) 0.023(18) 0.109(38) Cl1 0.206(15) 0.247(17) 0.611(39) 0.175(23) -0.266(22) -0.086(13) Cl2 0.285(20) 0.242(16) 0.119(9) 0.071(9) 0.092(11) 0.045(14) C62 0.070(15) 0.133(24) 0.048(14) 0.027(14) 0.034(12) 0.043(15) O62 0.101(12) 0.107(12) 0.054(8) -0.021(8) 0.004(8) -0.026(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 Ag1 I2 2.7669(4) . ? Ag1 I3 2.7821(5) . ? Ag1 I1 2.8254(5) . ? Ag1 Ag3 3.0411(5) . ? Ag1 Ag2 3.0738(5) . ? Ag2 P1 2.4636(9) . ? Ag2 P4 2.4667(9) . ? Ag2 I2 2.9223(4) . ? Ag2 I1 2.9967(4) . ? Ag3 P2 2.4588(10) . ? Ag3 P3 2.4619(10) . ? Ag3 I1 2.9064(4) . ? Ag3 I3 3.0097(5) . ? S1 C14 1.726(4) . ? S1 C17 1.729(4) . ? S2 C47 1.728(4) . ? S2 C44 1.728(4) . ? P1 C7 1.821(4) . ? P1 C1 1.835(4) . ? P1 C13 1.868(4) . ? P2 C19 1.815(4) . ? P2 C25 1.829(5) . ? P2 C18 1.858(4) . ? P3 C37 1.820(4) . ? P3 C31 1.831(4) . ? P3 C43 1.859(4) . ? P4 C49 1.828(4) . ? P4 C55 1.832(4) . ? P4 C48 1.854(4) . ? C1 C6 1.369(5) . ? C1 C2 1.373(6) . ? C2 C3 1.388(7) . ? C3 C4 1.357(7) . ? C4 C5 1.363(7) . ? C5 C6 1.405(6) . ? C7 C12 1.387(5) . ? C7 C8 1.394(5) . ? C8 C9 1.377(6) . ? C9 C10 1.372(7) . ? C10 C11 1.373(6) . ? C11 C12 1.385(6) . ? C13 C14 1.499(5) . ? C14 C15 1.351(6) . ? C15 C16 1.424(6) . ? C16 C17 1.356(6) . ? C17 C18 1.503(5) . ? C19 C20 1.389(6) . ? C19 C24 1.400(6) . ? C20 C21 1.367(7) . ? C21 C22 1.392(9) . ? C22 C23 1.355(9) . ? C23 C24 1.369(8) . ? C25 C26 1.379(6) . ? C25 C30 1.390(7) . ? C26 C27 1.378(7) . ? C27 C28 1.358(9) . ? C28 C29 1.380(9) . ? C29 C30 1.392(8) . ? C31 C36 1.375(6) . ? C31 C32 1.384(7) . ? C32 C33 1.379(8) . ? C33 C34 1.374(9) . ? C34 C35 1.357(8) . ? C35 C36 1.395(7) . ? C37 C38 1.394(6) . ? C37 C42 1.394(5) . ? C38 C39 1.391(7) . ? C39 C40 1.351(8) . ? C40 C41 1.370(8) . ? C41 C42 1.391(7) . ? C43 C44 1.505(6) . ? C44 C45 1.355(6) . ? C45 C46 1.419(6) . ? C46 C47 1.358(5) . ? C47 C48 1.505(5) . ? C49 C50 1.386(5) . ? C49 C54 1.387(5) . ? C50 C51 1.388(6) . ? C51 C52 1.367(7) . ? C52 C53 1.370(7) . ? C53 C54 1.380(6) . ? C55 C60 1.375(5) . ? C55 C56 1.397(5) . ? C56 C57 1.386(6) . ? C57 C58 1.365(6) . ? C58 C59 1.373(7) . ? C59 C60 1.394(6) . ? C61 Cl2 1.48(2) . ? C61 Cl1 1.53(2) . ? C62 O62 1.57(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 I2 Ag1 I3 118.00(2) . . ? I2 Ag1 I1 120.64(2) . . ? I3 Ag1 I1 121.30(2) . . ? I2 Ag1 Ag3 178.62(2) . . ? I3 Ag1 Ag3 62.053(12) . . ? I1 Ag1 Ag3 59.260(11) . . ? I2 Ag1 Ag2 59.769(11) . . ? I3 Ag1 Ag2 177.49(2) . . ? I1 Ag1 Ag2 60.888(11) . . ? Ag3 Ag1 Ag2 120.15(2) . . ? P1 Ag2 P4 135.42(3) . . ? P1 Ag2 I2 101.94(2) . . ? P4 Ag2 I2 98.67(2) . . ? P1 Ag2 I1 103.40(2) . . ? P4 Ag2 I1 105.73(2) . . ? I2 Ag2 I1 110.339(12) . . ? P1 Ag2 Ag1 113.56(3) . . ? P4 Ag2 Ag1 110.68(2) . . ? I2 Ag2 Ag1 54.892(10) . . ? I1 Ag2 Ag1 55.459(10) . . ? P2 Ag3 P3 132.85(4) . . ? P2 Ag3 I1 107.31(3) . . ? P3 Ag3 I1 108.01(3) . . ? P2 Ag3 I3 95.63(3) . . ? P3 Ag3 I3 99.50(3) . . ? I1 Ag3 I3 111.407(13) . . ? P2 Ag3 Ag1 111.27(3) . . ? P3 Ag3 Ag1 113.95(3) . . ? I1 Ag3 Ag1 56.672(11) . . ? I3 Ag3 Ag1 54.744(11) . . ? Ag1 I1 Ag3 64.069(12) . . ? Ag1 I1 Ag2 63.653(11) . . ? Ag3 I1 Ag2 127.721(13) . . ? Ag1 I2 Ag2 65.340(12) . . ? Ag1 I3 Ag3 63.203(12) . . ? C14 S1 C17 93.2(2) . . ? C47 S2 C44 92.9(2) . . ? C7 P1 C1 105.0(2) . . ? C7 P1 C13 103.8(2) . . ? C1 P1 C13 102.2(2) . . ? C7 P1 Ag2 118.55(12) . . ? C1 P1 Ag2 110.86(12) . . ? C13 P1 Ag2 114.80(13) . . ? C19 P2 C25 104.4(2) . . ? C19 P2 C18 102.5(2) . . ? C25 P2 C18 102.5(2) . . ? C19 P2 Ag3 111.33(13) . . ? C25 P2 Ag3 119.59(15) . . ? C18 P2 Ag3 114.72(14) . . ? C37 P3 C31 104.2(2) . . ? C37 P3 C43 101.9(2) . . ? C31 P3 C43 102.0(2) . . ? C37 P3 Ag3 120.02(13) . . ? C31 P3 Ag3 116.11(14) . . ? C43 P3 Ag3 110.25(13) . . ? C49 P4 C55 105.0(2) . . ? C49 P4 C48 102.4(2) . . ? C55 P4 C48 102.6(2) . . ? C49 P4 Ag2 117.75(12) . . ? C55 P4 Ag2 114.46(12) . . ? C48 P4 Ag2 112.93(13) . . ? C6 C1 C2 118.4(4) . . ? C6 C1 P1 118.7(3) . . ? C2 C1 P1 122.7(3) . . ? C1 C2 C3 120.9(5) . . ? C4 C3 C2 120.8(5) . . ? C3 C4 C5 119.1(4) . . ? C4 C5 C6 120.5(4) . . ? C1 C6 C5 120.3(4) . . ? C12 C7 C8 118.1(4) . . ? C12 C7 P1 118.7(3) . . ? C8 C7 P1 123.2(3) . . ? C9 C8 C7 120.9(4) . . ? C10 C9 C8 120.0(4) . . ? C9 C10 C11 120.3(4) . . ? C10 C11 C12 119.8(4) . . ? C11 C12 C7 120.9(4) . . ? C14 C13 P1 112.8(2) . . ? C15 C14 C13 128.7(4) . . ? C15 C14 S1 110.1(3) . . ? C13 C14 S1 121.2(3) . . ? C14 C15 C16 113.3(4) . . ? C17 C16 C15 114.0(4) . . ? C16 C17 C18 129.1(4) . . ? C16 C17 S1 109.4(3) . . ? C18 C17 S1 121.4(3) . . ? C17 C18 P2 113.6(3) . . ? C20 C19 C24 117.0(4) . . ? C20 C19 P2 125.3(3) . . ? C24 C19 P2 117.7(4) . . ? C21 C20 C19 122.0(5) . . ? C20 C21 C22 119.0(6) . . ? C23 C22 C21 120.5(6) . . ? C22 C23 C24 120.2(6) . . ? C23 C24 C19 121.3(6) . . ? C26 C25 C30 118.4(5) . . ? C26 C25 P2 122.5(4) . . ? C30 C25 P2 119.0(4) . . ? C27 C26 C25 120.6(6) . . ? C28 C27 C26 121.0(6) . . ? C27 C28 C29 119.9(6) . . ? C28 C29 C30 119.5(6) . . ? C25 C30 C29 120.6(6) . . ? C36 C31 C32 117.9(4) . . ? C36 C31 P3 121.8(4) . . ? C32 C31 P3 120.0(4) . . ? C33 C32 C31 121.0(6) . . ? C34 C33 C32 120.4(6) . . ? C35 C34 C33 119.3(5) . . ? C34 C35 C36 120.6(5) . . ? C31 C36 C35 120.8(5) . . ? C38 C37 C42 118.4(4) . . ? C38 C37 P3 118.9(3) . . ? C42 C37 P3 122.4(3) . . ? C39 C38 C37 119.9(4) . . ? C40 C39 C38 121.5(5) . . ? C39 C40 C41 119.4(5) . . ? C40 C41 C42 121.0(5) . . ? C41 C42 C37 119.8(5) . . ? C44 C43 P3 112.6(3) . . ? C45 C44 C43 129.5(4) . . ? C45 C44 S2 109.9(3) . . ? C43 C44 S2 120.6(3) . . ? C44 C45 C46 113.9(4) . . ? C47 C46 C45 113.3(4) . . ? C46 C47 C48 129.1(4) . . ? C46 C47 S2 110.1(3) . . ? C48 C47 S2 120.7(3) . . ? C47 C48 P4 113.2(3) . . ? C50 C49 C54 118.0(4) . . ? C50 C49 P4 118.2(3) . . ? C54 C49 P4 123.6(3) . . ? C49 C50 C51 121.0(4) . . ? C52 C51 C50 119.6(4) . . ? C51 C52 C53 120.5(4) . . ? C52 C53 C54 119.9(4) . . ? C53 C54 C49 120.9(4) . . ? C60 C55 C56 118.0(4) . . ? C60 C55 P4 117.7(3) . . ? C56 C55 P4 124.3(3) . . ? C57 C56 C55 120.6(4) . . ? C58 C57 C56 120.9(4) . . ? C57 C58 C59 119.0(4) . . ? C58 C59 C60 120.8(4) . . ? C55 C60 C59 120.7(4) . . ? Cl2 C61 Cl1 123.5(7) . . ? _refine_diff_density_max 0.743 _refine_diff_density_min -0.717 _refine_diff_density_rms 0.088 data_mkf12 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C30 H26 Au2 Cl2 P2 S' _chemical_formula_weight 945.34 _chemical_melting_point ? _chemical_compound_source ? 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' 'P' 'P' 0.1023 0.0942 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P(-1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.546(12) _cell_length_b 12.302(14) _cell_length_c 13.757(12) _cell_angle_alpha 100.74(4) _cell_angle_beta 102.20(4) _cell_angle_gamma 97.85(4) _cell_volume 1525.1(28) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'Shiny rectangule plate' _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas 2.00 _exptl_crystal_density_diffrn 2.059 _exptl_crystal_density_method Flotation _exptl_crystal_F_000 888 _exptl_absorpt_coefficient_mu 9.976 _exptl_absorpt_correction_type Sadabs _exptl_absorpt_correction_T_min 0.00 _exptl_absorpt_correction_T_max 0.93 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8225 _diffrn_reflns_av_R_equivalents 0.0387 _diffrn_reflns_av_sigmaI/netI 0.0716 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 25.37 _reflns_number_total 5459 _reflns_number_observed 4599 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 3 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.1336P)^2^+7.9538P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0025(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5456 _refine_ls_number_parameters 335 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0729 _refine_ls_R_factor_obs 0.0652 _refine_ls_wR_factor_all 0.2133 _refine_ls_wR_factor_obs 0.2048 _refine_ls_goodness_of_fit_all 1.083 _refine_ls_goodness_of_fit_obs 1.136 _refine_ls_restrained_S_all 1.082 _refine_ls_restrained_S_obs 1.136 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_mean 0.000 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au1 Au 0.46958(5) 0.42795(5) 0.22760(4) 0.0471(2) Uani 1 d . . Au2 Au 0.11192(7) 0.05424(5) 0.16187(4) 0.0575(3) Uani 1 d . . Cl1 Cl 0.5600(5) 0.2890(4) 0.2952(3) 0.0673(10) Uani 1 d . . Cl2 Cl 0.2667(6) -0.0313(4) 0.0810(4) 0.0823(14) Uani 1 d . . P1 P 0.3831(3) 0.5679(3) 0.1681(2) 0.0401(7) Uani 1 d . . P2 P -0.0352(3) 0.1361(3) 0.2462(3) 0.0432(7) Uani 1 d . . S1 S 0.0590(4) 0.3151(3) 0.0855(3) 0.0501(8) Uani 1 d . . C1 C 0.5072(13) 0.6509(11) 0.1168(9) 0.040(3) Uani 1 d . . C2 C 0.4637(17) 0.7054(15) 0.0387(11) 0.065(4) Uani 1 d . . H2A H 0.3655(17) 0.6939(15) 0.0055(11) 0.077 Uiso 1 calc R . C3 C 0.5665(22) 0.7780(15) 0.0092(13) 0.071(5) Uani 1 d . . H3A H 0.5356(22) 0.8138(15) -0.0432(13) 0.085 Uiso 1 calc R . C4 C 0.7068(22) 0.7954(17) 0.0555(15) 0.076(5) Uani 1 d . . H4A H 0.7735(22) 0.8449(17) 0.0367(15) 0.091 Uiso 1 calc R . C5 C 0.7548(18) 0.7398(15) 0.1325(15) 0.068(4) Uani 1 d . . H5A H 0.8542(18) 0.7496(15) 0.1618(15) 0.081 Uiso 1 calc R . C6 C 0.6581(16) 0.6710(15) 0.1657(13) 0.063(4) Uani 1 d . . H6A H 0.6911(16) 0.6378(15) 0.2197(13) 0.076 Uiso 1 calc R . C7 C 0.3304(13) 0.6640(12) 0.2637(9) 0.045(3) Uani 1 d . . C8 C 0.3476(17) 0.6509(16) 0.3637(11) 0.061(4) Uani 1 d . . H8A H 0.3884(17) 0.5911(16) 0.3823(11) 0.073 Uiso 1 calc R . C9 C 0.3064(21) 0.7226(20) 0.4337(13) 0.081(6) Uani 1 d . . H9A H 0.3134(21) 0.7091(20) 0.4987(13) 0.097 Uiso 1 calc R . C10 C 0.2552(18) 0.8139(16) 0.4113(14) 0.072(5) Uani 1 d . . H10A H 0.2255(18) 0.8623(16) 0.4602(14) 0.086 Uiso 1 calc R . C11 C 0.2470(20) 0.8348(15) 0.3178(15) 0.071(5) Uani 1 d . . H11A H 0.2163(20) 0.9000(15) 0.3037(15) 0.086 Uiso 1 calc R . C12 C 0.2831(18) 0.7616(14) 0.2432(12) 0.060(4) Uani 1 d . . H12A H 0.2761(18) 0.7770(14) 0.1788(12) 0.071 Uiso 1 calc R . C13 C 0.2124(14) 0.5203(13) 0.0688(9) 0.049(3) Uani 1 d . . H13A H 0.1797(14) 0.5845(13) 0.0456(9) 0.059 Uiso 1 calc R . H13B H 0.2286(14) 0.4695(13) 0.0110(9) 0.059 Uiso 1 calc R . C14 C 0.0982(12) 0.4614(11) 0.1097(9) 0.041(3) Uani 1 d . . C15 C 0.0136(15) 0.5063(13) 0.1675(11) 0.053(3) Uani 1 d . . H15A H 0.0188(15) 0.5833(13) 0.1896(11) 0.064 Uiso 1 calc R . C16 C -0.0849(14) 0.4225(11) 0.1911(10) 0.044(3) Uani 1 d . . H16A H -0.1518(14) 0.4402(11) 0.2290(10) 0.053 Uiso 1 calc R . C17 C -0.0728(13) 0.3161(14) 0.1540(9) 0.048(3) Uani 1 d . . C18 C -0.1533(14) 0.2097(11) 0.1691(11) 0.047(3) Uani 1 d . . H18A H -0.1986(14) 0.1601(11) 0.1030(11) 0.056 Uiso 1 calc R . H18B H -0.2302(14) 0.2274(11) 0.2021(11) 0.056 Uiso 1 calc R . C19 C 0.0593(13) 0.2394(12) 0.3580(10) 0.044(3) Uani 1 d . . C20 C -0.0117(17) 0.2906(14) 0.4259(12) 0.058(4) Uani 1 d . . H20A H -0.1121(17) 0.2690(14) 0.4149(12) 0.070 Uiso 1 calc R . C21 C 0.0651(21) 0.3755(16) 0.5119(12) 0.071(4) Uani 1 d . . H21A H 0.0145(21) 0.4097(16) 0.5562(12) 0.085 Uiso 1 calc R . C22 C 0.2080(23) 0.4071(16) 0.5306(13) 0.082(6) Uani 1 d . . H22A H 0.2581(23) 0.4603(16) 0.5894(13) 0.098 Uiso 1 calc R . C23 C 0.2858(20) 0.3589(22) 0.4595(15) 0.091(7) Uani 1 d . . H23A H 0.3854(20) 0.3842(22) 0.4701(15) 0.109 Uiso 1 calc R . C24 C 0.2141(16) 0.2766(16) 0.3770(12) 0.064(4) Uani 1 d . . H24A H 0.2653(16) 0.2439(16) 0.3324(12) 0.077 Uiso 1 calc R . C25 C -0.1545(15) 0.0433(10) 0.2934(11) 0.045(3) Uani 1 d . . C26 C -0.0924(17) -0.0186(17) 0.3588(13) 0.068(5) Uani 1 d . . H26A H 0.0086(17) -0.0102(17) 0.3785(13) 0.082 Uiso 1 calc R . C27 C -0.1803(19) -0.0950(15) 0.3966(12) 0.065(4) Uani 1 d . . H27A H -0.1386(19) -0.1403(15) 0.4372(12) 0.078 Uiso 1 calc R . C28 C -0.3240(29) -0.1002(18) 0.3724(18) 0.097(7) Uani 1 d . . H28A H -0.3814(29) -0.1440(18) 0.4028(18) 0.116 Uiso 1 calc R . C29 C -0.3920(21) -0.0420(17) 0.3029(20) 0.088(6) Uani 1 d . . H29A H -0.4931(21) -0.0502(17) 0.2846(20) 0.105 Uiso 1 calc R . C30 C -0.3049(17) 0.0282(15) 0.2618(16) 0.070(5) Uani 1 d . . H30A H -0.3477(17) 0.0650(15) 0.2133(16) 0.083 Uiso 1 calc R . 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 0.0427(3) 0.0598(4) 0.0460(3) 0.0210(3) 0.0134(2) 0.0167(2) Au2 0.0650(4) 0.0641(4) 0.0563(4) 0.0198(3) 0.0289(3) 0.0248(3) Cl1 0.067(2) 0.084(3) 0.071(2) 0.038(2) 0.029(2) 0.039(2) Cl2 0.113(4) 0.093(3) 0.073(3) 0.032(2) 0.057(3) 0.057(3) P1 0.0360(15) 0.051(2) 0.0365(15) 0.0162(14) 0.0105(12) 0.0065(13) P2 0.040(2) 0.051(2) 0.046(2) 0.0160(15) 0.0174(13) 0.0134(14) S1 0.051(2) 0.055(2) 0.051(2) 0.014(2) 0.0254(14) 0.0115(15) C1 0.036(6) 0.048(7) 0.040(6) 0.012(5) 0.017(5) 0.003(5) C2 0.051(8) 0.084(11) 0.054(8) 0.030(8) 0.010(6) -0.016(7) C3 0.092(13) 0.073(11) 0.063(10) 0.039(9) 0.035(9) 0.012(9) C4 0.086(13) 0.086(13) 0.086(12) 0.031(10) 0.066(11) 0.031(10) C5 0.057(9) 0.072(11) 0.088(12) 0.023(9) 0.039(8) 0.018(8) C6 0.049(8) 0.078(11) 0.071(10) 0.029(9) 0.021(7) 0.013(7) C7 0.039(6) 0.063(8) 0.036(6) 0.019(6) 0.011(5) 0.008(6) C8 0.067(9) 0.091(12) 0.045(7) 0.028(8) 0.029(7) 0.037(9) C9 0.077(12) 0.122(18) 0.047(9) 0.020(10) 0.022(8) 0.017(11) C10 0.061(9) 0.071(11) 0.077(11) -0.015(9) 0.028(8) 0.015(8) C11 0.080(11) 0.054(9) 0.095(13) 0.016(9) 0.052(10) 0.016(8) C12 0.075(10) 0.059(9) 0.055(8) 0.022(7) 0.028(7) 0.012(8) C13 0.045(7) 0.067(9) 0.035(6) 0.018(6) 0.006(5) 0.009(6) C14 0.027(5) 0.046(7) 0.047(6) 0.017(6) 0.003(5) -0.001(5) C15 0.048(7) 0.059(9) 0.051(7) 0.007(7) 0.013(6) 0.011(6) C16 0.040(6) 0.049(8) 0.044(7) 0.008(6) 0.013(5) 0.006(5) C17 0.035(6) 0.083(10) 0.037(6) 0.025(7) 0.015(5) 0.022(6) C18 0.043(7) 0.047(7) 0.052(7) 0.014(6) 0.011(5) 0.009(5) C19 0.039(6) 0.056(8) 0.047(7) 0.024(6) 0.015(5) 0.012(5) C20 0.056(8) 0.062(9) 0.055(8) 0.005(7) 0.013(6) 0.022(7) C21 0.088(12) 0.076(12) 0.048(8) 0.005(8) 0.017(8) 0.025(9) C22 0.097(14) 0.065(11) 0.053(9) -0.004(8) -0.018(9) -0.007(9) C23 0.047(9) 0.127(18) 0.072(12) 0.011(12) -0.003(8) -0.032(10) C24 0.046(8) 0.083(12) 0.057(9) 0.015(8) 0.011(6) -0.002(7) C25 0.055(7) 0.024(6) 0.063(8) 0.009(6) 0.030(6) 0.004(5) C26 0.049(8) 0.095(13) 0.064(9) 0.037(9) 0.010(7) 0.002(8) C27 0.072(11) 0.065(10) 0.057(9) 0.023(8) 0.015(7) 0.002(8) C28 0.130(20) 0.067(13) 0.091(14) 0.009(11) 0.052(14) -0.017(12) C29 0.060(10) 0.075(12) 0.147(19) 0.054(13) 0.045(11) 0.010(9) C30 0.049(8) 0.066(10) 0.102(13) 0.034(10) 0.021(8) 0.013(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 P1 2.224(4) . ? Au1 Cl1 2.278(4) . ? Au2 P2 2.230(4) . ? Au2 Cl2 2.282(4) . ? P1 C1 1.799(11) . ? P1 C7 1.800(14) . ? P1 C13 1.834(13) . ? P2 C19 1.779(14) . ? P2 C25 1.804(12) . ? P2 C18 1.829(13) . ? S1 C17 1.723(12) . ? S1 C14 1.742(13) . ? C1 C2 1.39(2) . ? C1 C6 1.42(2) . ? C2 C3 1.41(2) . ? C3 C4 1.33(3) . ? C4 C5 1.40(3) . ? C5 C6 1.37(2) . ? C7 C8 1.39(2) . ? C7 C12 1.39(2) . ? C8 C9 1.34(2) . ? C9 C10 1.34(3) . ? C10 C11 1.35(3) . ? C11 C12 1.37(2) . ? C13 C14 1.49(2) . ? C14 C15 1.35(2) . ? C15 C16 1.43(2) . ? C16 C17 1.34(2) . ? C17 C18 1.50(2) . ? C19 C20 1.38(2) . ? C19 C24 1.44(2) . ? C20 C21 1.41(2) . ? C21 C22 1.32(3) . ? C22 C23 1.44(3) . ? C23 C24 1.35(3) . ? C25 C26 1.38(2) . ? C25 C30 1.39(2) . ? C26 C27 1.42(2) . ? C27 C28 1.33(3) . ? C28 C29 1.40(3) . ? C29 C30 1.39(2) . ? 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 P1 Au1 Cl1 177.64(14) . . ? P2 Au2 Cl2 177.85(15) . . ? C1 P1 C7 106.8(6) . . ? C1 P1 C13 106.9(6) . . ? C7 P1 C13 102.1(6) . . ? C1 P1 Au1 114.5(4) . . ? C7 P1 Au1 112.4(4) . . ? C13 P1 Au1 113.1(5) . . ? C19 P2 C25 103.0(6) . . ? C19 P2 C18 105.2(6) . . ? C25 P2 C18 106.0(6) . . ? C19 P2 Au2 113.6(4) . . ? C25 P2 Au2 115.6(4) . . ? C18 P2 Au2 112.5(5) . . ? C17 S1 C14 92.5(7) . . ? C2 C1 C6 117.8(12) . . ? C2 C1 P1 124.1(10) . . ? C6 C1 P1 117.8(10) . . ? C1 C2 C3 120.8(14) . . ? C4 C3 C2 120.5(16) . . ? C3 C4 C5 120.2(16) . . ? C6 C5 C4 121.2(17) . . ? C5 C6 C1 119.3(15) . . ? C8 C7 C12 116.5(14) . . ? C8 C7 P1 122.2(11) . . ? C12 C7 P1 121.1(10) . . ? C9 C8 C7 121.4(16) . . ? C8 C9 C10 121.0(16) . . ? C9 C10 C11 119.7(16) . . ? C10 C11 C12 121.0(16) . . ? C11 C12 C7 120.0(14) . . ? C14 C13 P1 110.1(8) . . ? C15 C14 C13 128.8(13) . . ? C15 C14 S1 110.4(10) . . ? C13 C14 S1 120.8(10) . . ? C14 C15 C16 112.5(13) . . ? C17 C16 C15 114.5(12) . . ? C16 C17 C18 128.1(12) . . ? C16 C17 S1 110.1(11) . . ? C18 C17 S1 121.8(11) . . ? C17 C18 P2 112.8(9) . . ? C20 C19 C24 117.7(14) . . ? C20 C19 P2 122.2(11) . . ? C24 C19 P2 120.0(11) . . ? C19 C20 C21 121.1(15) . . ? C22 C21 C20 120.9(17) . . ? C21 C22 C23 119.7(15) . . ? C24 C23 C22 120.0(16) . . ? C23 C24 C19 120.4(17) . . ? C26 C25 C30 119.5(13) . . ? C26 C25 P2 118.1(11) . . ? C30 C25 P2 122.3(11) . . ? C25 C26 C27 120.8(15) . . ? C28 C27 C26 118.4(17) . . ? C27 C28 C29 122.4(18) . . ? C30 C29 C28 118.6(18) . . ? C25 C30 C29 119.9(17) . . ? _refine_diff_density_max 3.600 _refine_diff_density_min -3.004 _refine_diff_density_rms 0.299 data_mkf61 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C30 H26 Au2 P2 S2' _chemical_formula_weight 906.50 _chemical_melting_point ? _chemical_compound_source ? 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' 'P' 'P' 0.1023 0.0942 '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' 'Au' 'Au' -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P(-1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.2063(2) _cell_length_b 11.0749(3) _cell_length_c 14.5370(4) _cell_angle_alpha 104.152(1) _cell_angle_beta 94.140(1) _cell_angle_gamma 91.435(1) _cell_volume 1432.04(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Prism _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.102 _exptl_crystal_density_method ? _exptl_crystal_F_000 852 _exptl_absorpt_coefficient_mu 10.509 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min 0.486 _exptl_absorpt_correction_T_max 0.894 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Siemens P4' _diffrn_measurement_method '\w scans' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8144 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_sigmaI/netI 0.0445 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 26.38 _reflns_number_total 5599 _reflns_number_observed 4706 _reflns_observed_criterion >2sigma(I) _computing_data_collection 'Siemens XSCANS' _computing_cell_refinement 'Siemens XSCANS' _computing_data_reduction 'Siemens SHELXTL' _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'Siemens SHELXTL' _computing_publication_material 'Siemens SHELXTL' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5599 _refine_ls_number_parameters 325 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0373 _refine_ls_R_factor_obs 0.0293 _refine_ls_wR_factor_all 0.0712 _refine_ls_wR_factor_obs 0.0681 _refine_ls_goodness_of_fit_all 0.969 _refine_ls_goodness_of_fit_obs 1.016 _refine_ls_restrained_S_all 0.969 _refine_ls_restrained_S_obs 1.016 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_mean 0.000 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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Au1 Au 0.31618(2) 0.00093(2) 0.346157(15) 0.03687(7) Uani 1 d . . Au2 Au 0.49146(2) -0.19960(2) 0.213148(15) 0.03690(7) Uani 1 d . . P1 P 0.3766(2) 0.20146(13) 0.42221(10) 0.0376(3) Uani 1 d . . P2 P 0.72242(15) -0.20573(13) 0.16816(10) 0.0364(3) Uani 1 d . . S1 S 0.6949(2) 0.00454(13) 0.40523(10) 0.0442(3) Uani 1 d . . S2 S 0.25823(15) -0.19839(12) 0.25886(11) 0.0421(3) Uani 1 d . . C1 C 0.2597(7) 0.2816(5) 0.5119(4) 0.0400(13) Uani 1 d . . C2 C 0.1109(8) 0.2569(7) 0.4971(5) 0.069(2) Uani 1 d . . H2A H 0.0733(8) 0.1932(7) 0.4459(5) 0.083 Uiso 1 calc R . C3 C 0.0179(9) 0.3255(9) 0.5571(5) 0.090(3) Uani 1 d . . H3A H -0.0821(9) 0.3085(9) 0.5459(5) 0.107 Uiso 1 calc R . C4 C 0.0706(10) 0.4169(8) 0.6319(5) 0.077(2) Uani 1 d . . H4A H 0.0064(10) 0.4642(8) 0.6709(5) 0.093 Uiso 1 calc R . C5 C 0.2168(9) 0.4413(6) 0.6513(5) 0.061(2) Uani 1 d . . H5A H 0.2523(9) 0.5035(6) 0.7041(5) 0.073 Uiso 1 calc R . C6 C 0.3135(8) 0.3721(6) 0.5911(4) 0.054(2) Uani 1 d . . H6A H 0.4136(8) 0.3872(6) 0.6045(4) 0.064 Uiso 1 calc R . C7 C 0.3733(6) 0.2979(5) 0.3370(4) 0.0394(12) Uani 1 d . . C8 C 0.3239(8) 0.4185(5) 0.3574(5) 0.052(2) Uani 1 d . . H8A H 0.2903(8) 0.4527(5) 0.4166(5) 0.062 Uiso 1 calc R . C9 C 0.3243(9) 0.4874(7) 0.2909(6) 0.065(2) Uani 1 d . . H9A H 0.2892(9) 0.5672(7) 0.3055(6) 0.078 Uiso 1 calc R . C10 C 0.3740(10) 0.4425(8) 0.2057(6) 0.075(2) Uani 1 d . . H10A H 0.3737(10) 0.4912(8) 0.1618(6) 0.090 Uiso 1 calc R . C11 C 0.4266(12) 0.3220(9) 0.1823(6) 0.087(3) Uani 1 d . . H11A H 0.4640(12) 0.2905(9) 0.1239(6) 0.104 Uiso 1 calc R . C12 C 0.4215(9) 0.2503(6) 0.2493(5) 0.063(2) Uani 1 d . . H12A H 0.4514(9) 0.1687(6) 0.2338(5) 0.076 Uiso 1 calc R . C13 C 0.5659(7) 0.2280(5) 0.4801(4) 0.0461(14) Uani 1 d . . H13A H 0.5918(7) 0.3165(5) 0.4971(4) 0.055 Uiso 1 calc R . H13B H 0.5707(7) 0.1991(5) 0.5380(4) 0.055 Uiso 1 calc R . C14 C 0.6710(6) 0.1609(5) 0.4153(4) 0.0402(13) Uani 1 d . . C15 C 0.7529(7) 0.2027(5) 0.3552(5) 0.051(2) Uani 1 d . . H15A H 0.7566(7) 0.2853(5) 0.3513(5) 0.061 Uiso 1 calc R . C16 C 0.8327(7) 0.1083(6) 0.2985(5) 0.054(2) Uani 1 d . . H16A H 0.8938(7) 0.1230(6) 0.2537(5) 0.065 Uiso 1 calc R . C17 C 0.8112(6) -0.0049(5) 0.3159(4) 0.0400(12) Uani 1 d . . C18 C 0.8606(6) -0.1297(6) 0.2645(4) 0.0448(13) Uani 1 d . . H18A H 0.8758(6) -0.1818(6) 0.3089(4) 0.054 Uiso 1 calc R . H18B H 0.9525(6) -0.1192(6) 0.2380(4) 0.054 Uiso 1 calc R . C19 C 0.7502(6) -0.1275(5) 0.0741(4) 0.0418(13) Uani 1 d . . C20 C 0.6758(9) -0.0228(7) 0.0691(5) 0.064(2) Uani 1 d . . H20A H 0.6097(9) 0.0067(7) 0.1139(5) 0.077 Uiso 1 calc R . C21 C 0.6965(10) 0.0400(8) -0.0011(7) 0.078(2) Uani 1 d . . H21A H 0.6446(10) 0.1105(8) -0.0028(7) 0.093 Uiso 1 calc R . C22 C 0.7913(10) -0.0010(9) -0.0664(6) 0.083(3) Uani 1 d . . H22A H 0.8078(10) 0.0426(9) -0.1121(6) 0.099 Uiso 1 calc R . C23 C 0.8641(11) -0.1079(10) -0.0654(7) 0.098(3) Uani 1 d . . H23A H 0.9260(11) -0.1389(10) -0.1126(7) 0.118 Uiso 1 calc R . C24 C 0.8453(9) -0.1700(8) 0.0061(6) 0.076(2) Uani 1 d . . H24A H 0.8975(9) -0.2405(8) 0.0076(6) 0.092 Uiso 1 calc R . C25 C 0.7810(6) -0.3638(5) 0.1235(4) 0.0343(11) Uani 1 d . . C26 C 0.9216(6) -0.3990(6) 0.1402(4) 0.0478(14) Uani 1 d . . H26A H 0.9924(6) -0.3395(6) 0.1729(4) 0.057 Uiso 1 calc R . C27 C 0.9581(7) -0.5220(6) 0.1089(5) 0.058(2) Uani 1 d . . H27A H 1.0525(7) -0.5451(6) 0.1213(5) 0.070 Uiso 1 calc R . C28 C 0.8550(8) -0.6091(6) 0.0599(5) 0.061(2) Uani 1 d . . H28A H 0.8791(8) -0.6919(6) 0.0395(5) 0.073 Uiso 1 calc R . C29 C 0.7146(8) -0.5749(6) 0.0401(6) 0.070(2) Uani 1 d . . H29A H 0.6451(8) -0.6336(6) 0.0046(6) 0.084 Uiso 1 calc R . C30 C 0.6798(8) -0.4538(6) 0.0736(5) 0.059(2) Uani 1 d . . H30A H 0.5847(8) -0.4314(6) 0.0623(5) 0.070 Uiso 1 calc R . 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 0.04232(13) 0.02813(11) 0.03974(13) 0.00729(9) 0.00435(9) 0.00131(9) Au2 0.02896(11) 0.03487(12) 0.04460(13) 0.00501(9) 0.00437(9) 0.00210(8) P1 0.0468(8) 0.0280(7) 0.0365(7) 0.0055(6) 0.0022(6) 0.0038(6) P2 0.0281(6) 0.0365(7) 0.0422(8) 0.0048(6) 0.0036(6) 0.0028(6) S1 0.0548(9) 0.0352(7) 0.0437(8) 0.0101(6) 0.0092(7) 0.0077(6) S2 0.0300(6) 0.0284(7) 0.0643(9) 0.0038(6) 0.0080(6) -0.0027(5) C1 0.055(4) 0.029(3) 0.035(3) 0.005(2) 0.008(3) 0.009(3) C2 0.062(5) 0.079(5) 0.053(4) -0.008(4) -0.007(3) 0.014(4) C3 0.050(4) 0.146(9) 0.057(5) -0.004(5) -0.002(4) 0.033(5) C4 0.093(6) 0.086(6) 0.052(4) 0.010(4) 0.016(4) 0.045(5) C5 0.086(6) 0.051(4) 0.041(4) 0.000(3) 0.011(3) 0.010(4) C6 0.064(4) 0.052(4) 0.043(3) 0.005(3) 0.011(3) -0.002(3) C7 0.043(3) 0.036(3) 0.039(3) 0.010(2) -0.002(2) -0.004(2) C8 0.061(4) 0.032(3) 0.063(4) 0.014(3) 0.002(3) 0.004(3) C9 0.075(5) 0.050(4) 0.076(5) 0.029(4) 0.000(4) -0.003(4) C10 0.092(6) 0.069(5) 0.072(5) 0.042(4) -0.006(5) -0.015(5) C11 0.123(8) 0.090(6) 0.058(5) 0.032(4) 0.025(5) 0.001(6) C12 0.094(6) 0.049(4) 0.051(4) 0.015(3) 0.021(4) 0.008(4) C13 0.057(4) 0.033(3) 0.042(3) 0.002(2) -0.003(3) 0.002(3) C14 0.042(3) 0.032(3) 0.043(3) 0.005(2) -0.001(2) 0.004(2) C15 0.058(4) 0.029(3) 0.064(4) 0.007(3) 0.010(3) -0.004(3) C16 0.052(4) 0.051(4) 0.057(4) 0.009(3) 0.012(3) -0.009(3) C17 0.035(3) 0.043(3) 0.038(3) 0.004(2) 0.001(2) -0.001(2) C18 0.036(3) 0.047(3) 0.045(3) 0.001(3) 0.000(2) 0.004(3) C19 0.034(3) 0.042(3) 0.049(3) 0.013(3) -0.001(2) 0.002(2) C20 0.069(5) 0.061(4) 0.064(4) 0.017(4) 0.006(4) 0.017(4) C21 0.070(5) 0.073(5) 0.101(6) 0.048(5) -0.013(5) 0.004(4) C22 0.084(6) 0.092(6) 0.085(6) 0.055(5) -0.014(5) -0.013(5) C23 0.104(8) 0.127(8) 0.088(6) 0.059(6) 0.041(6) 0.020(7) C24 0.079(5) 0.086(6) 0.081(5) 0.045(5) 0.030(4) 0.029(5) C25 0.030(3) 0.036(3) 0.037(3) 0.006(2) 0.008(2) 0.004(2) C26 0.033(3) 0.051(4) 0.053(4) 0.003(3) 0.001(3) -0.002(3) C27 0.046(4) 0.056(4) 0.066(4) 0.002(3) 0.008(3) 0.021(3) C28 0.057(4) 0.041(4) 0.081(5) 0.005(3) 0.016(4) 0.011(3) C29 0.051(4) 0.042(4) 0.102(6) -0.009(4) 0.001(4) -0.004(3) C30 0.050(4) 0.040(3) 0.078(5) 0.002(3) -0.006(3) 0.009(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 P1 2.2610(14) . ? Au1 S2 2.2894(14) . ? Au1 Au2 3.1313(3) . ? Au2 P2 2.2672(14) . ? Au2 S2 2.2924(14) . ? P1 C7 1.822(6) . ? P1 C1 1.825(6) . ? P1 C13 1.863(6) . ? P2 C19 1.818(6) . ? P2 C25 1.821(5) . ? P2 C18 1.845(6) . ? S1 C14 1.723(5) . ? S1 C17 1.727(6) . ? C1 C6 1.380(8) . ? C1 C2 1.381(10) . ? C2 C3 1.374(10) . ? C3 C4 1.342(11) . ? C4 C5 1.362(11) . ? C5 C6 1.401(9) . ? C7 C12 1.365(8) . ? C7 C8 1.391(8) . ? C8 C9 1.370(9) . ? C9 C10 1.335(10) . ? C10 C11 1.402(12) . ? C11 C12 1.402(10) . ? C13 C14 1.483(8) . ? C14 C15 1.350(8) . ? C15 C16 1.420(8) . ? C16 C17 1.351(8) . ? C17 C18 1.500(8) . ? C19 C24 1.373(9) . ? C19 C20 1.375(8) . ? C20 C21 1.389(10) . ? C21 C22 1.340(12) . ? C22 C23 1.378(12) . ? C23 C24 1.398(10) . ? C25 C30 1.374(8) . ? C25 C26 1.384(7) . ? C26 C27 1.385(8) . ? C27 C28 1.364(10) . ? C28 C29 1.386(10) . ? C29 C30 1.366(9) . ? 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 P1 Au1 S2 175.77(5) . . ? P1 Au1 Au2 130.86(4) . . ? S2 Au1 Au2 46.93(3) . . ? P2 Au2 S2 178.59(5) . . ? P2 Au2 Au1 134.25(4) . . ? S2 Au2 Au1 46.85(3) . . ? C7 P1 C1 103.4(3) . . ? C7 P1 C13 103.6(3) . . ? C1 P1 C13 105.7(3) . . ? C7 P1 Au1 110.0(2) . . ? C1 P1 Au1 118.2(2) . . ? C13 P1 Au1 114.4(2) . . ? C19 P2 C25 105.3(3) . . ? C19 P2 C18 104.0(3) . . ? C25 P2 C18 105.8(2) . . ? C19 P2 Au2 113.9(2) . . ? C25 P2 Au2 113.1(2) . . ? C18 P2 Au2 113.9(2) . . ? C14 S1 C17 92.6(3) . . ? Au1 S2 Au2 86.22(5) . . ? C6 C1 C2 118.6(6) . . ? C6 C1 P1 122.3(5) . . ? C2 C1 P1 118.9(5) . . ? C3 C2 C1 120.7(7) . . ? C4 C3 C2 120.4(8) . . ? C3 C4 C5 120.9(7) . . ? C4 C5 C6 119.6(6) . . ? C1 C6 C5 119.7(7) . . ? C12 C7 C8 118.3(6) . . ? C12 C7 P1 118.8(5) . . ? C8 C7 P1 122.8(5) . . ? C9 C8 C7 120.5(7) . . ? C10 C9 C8 121.6(7) . . ? C9 C10 C11 119.9(7) . . ? C12 C11 C10 118.3(8) . . ? C7 C12 C11 121.2(7) . . ? C14 C13 P1 110.8(4) . . ? C15 C14 C13 129.4(5) . . ? C15 C14 S1 110.4(4) . . ? C13 C14 S1 120.2(4) . . ? C14 C15 C16 113.5(5) . . ? C17 C16 C15 113.3(6) . . ? C16 C17 C18 129.8(6) . . ? C16 C17 S1 110.2(4) . . ? C18 C17 S1 119.7(4) . . ? C17 C18 P2 110.0(4) . . ? C24 C19 C20 117.8(6) . . ? C24 C19 P2 121.6(5) . . ? C20 C19 P2 120.6(5) . . ? C19 C20 C21 121.9(7) . . ? C22 C21 C20 120.1(7) . . ? C21 C22 C23 119.6(8) . . ? C22 C23 C24 120.4(9) . . ? C19 C24 C23 120.2(7) . . ? C30 C25 C26 118.1(5) . . ? C30 C25 P2 118.7(4) . . ? C26 C25 P2 123.2(4) . . ? C25 C26 C27 120.7(6) . . ? C28 C27 C26 119.7(6) . . ? C27 C28 C29 120.4(6) . . ? C30 C29 C28 118.9(7) . . ? C29 C30 C25 122.1(6) . . ? _refine_diff_density_max 0.951 _refine_diff_density_min -1.497 _refine_diff_density_rms 0.152