# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_General _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _audit_creation_date 2007-07-30 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Professor Wing-Tak Wong' _publ_contact_author_email wtwong@hkucc.hku.hk _publ_contact_author_fax '(852) 2547 2933' _publ_contact_author_phone '(852) 2859 2157' _publ_contact_author_address ; Department of Chemistry The University of Hong Kong Pokfulam Road, Pokfulam, Hong Kong SAR, P. R. CHINA ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category ? #'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Yui Bing Lee' . ; Department of Chemistry The University of Hong Kong Pokfulam Road, Pokfulam, Hong Kong SAR, P. R. CHINA ; 'Wing-Tak Wong' . ; Department of Chemistry The University of Hong Kong Pokfulam Road, Pokfulam, Hong Kong SAR, P. R. CHINA ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi A., Burla, M.C., Polidori, G. & Camalli, M. (1994) SIR92 - Aprogram for automatic solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435. Bruker AXS Inc. (1998) SMART version 5.054, Madison, Wisconsin, USA. Bruker AXS Inc. (1999) SAINT, version 6.02, Madison, Wisconsin, USA. Carruthers, J.R., Rollett, J.S., Betteridge, P.W., Kinna, D., Pearce, L., Larsen, A., and Gabe, E. (1999) CRYSTALS Issue 11, Chemical Crystallography Laboratory, Oxford, UK. Johnson, C. K. (1976) ORTEP-II, A FORTRAN Thermal-Ellipsoid Plot Program, Report ORNL-5138, Oak Ridge National Laboratory, Oak Ridge, Tennessee, USA. Rigaku/MSC and Rigaku Corporation. (2006). CrystalStructure (Version 3.8). Single Crystal Structure Analysis Software. Rigaku/MSC, 9009 TX, USA 77381-5209. Rigaku, Tokyo 196-8666, Japan. Sheldrick, G.M. (1997) SADABS, G\"ottingen University, G\"ottingen, Germany. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; All Ag, Os, P, N, most O were refined anisotropically. Most C-atoms and O25 were refined isotropically. C85, Cl1, Cl2, O49 and O50 were refined isotropically with fixed coordinates. The C-bound H atoms were placed at their geometrical positions with C-H = 0.95\%A and all H atoms were refined using riding model. The O-bound H atoms were unable to be located from difference Fourier map and thus not placed. In the crystal lattice, there are about 26 % of cell volume could be occupied by solvent molecules. However, only one CH~2~Cl~2~ and two H~2~O molecules could be satifactorily modelled in the asymmetric unit. The remaining space was supposed to be occupied by highly disordered and labile solvent molecules. ; #============================================================================== data_wt1199wreprocess _database_code_depnum_ccdc_archive 'CCDC 644530' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C85 H36 Ag9 Cl2 N O50 Os13 P2 ' _chemical_formula_moiety 'C48 Ag9 O48 Os13, C36 H30 N P2, 1(C H2 Cl2), 2(H2 O)' _chemical_formula_weight 5447.46 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 19.240(3) _cell_length_b 19.413(3) _cell_length_c 19.787(3) _cell_angle_alpha 99.230(3) _cell_angle_beta 94.512(3) _cell_angle_gamma 109.734(3) _cell_volume 6795.7(18) _cell_formula_units_Z 2 _cell_measurement_reflns_used 42607 _cell_measurement_theta_min 1.1 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 301(1) #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 2.662 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4856.00 _exptl_absorpt_coefficient_mu 13.481 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.376 _exptl_absorpt_correction_T_max 0.510 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Bruker SMART CCD Detector' _diffrn_measurement_method '\w & \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 42607 _diffrn_reflns_av_R_equivalents 0.067 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.944 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.944 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 29442 _reflns_number_gt 13487 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0520 _refine_ls_wR_factor_ref 0.0594 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 13629 _refine_ls_number_parameters 1024 _refine_ls_goodness_of_fit_ref 1.027 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0002Fo^2^ + \s(Fo^2^) + 0.015]' _refine_ls_shift/su_max 0.0064 _refine_diff_density_max 2.08 _refine_diff_density_min -1.86 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Os Os -1.216 7.603 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ag Ag -0.897 1.101 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Os(1) Os 0.22078(6) 0.14996(7) 1.15471(5) 0.0421(3) Uani 1.00 1 d . . . Os(2) Os 0.12798(6) 0.15927(7) 1.03529(5) 0.0420(3) Uani 1.00 1 d . . . Os(3) Os 0.28396(5) 0.16207(6) 1.02878(5) 0.0329(2) Uani 1.00 1 d . . . Os(4) Os 0.34473(6) 0.35706(6) 0.83674(5) 0.0377(3) Uani 1.00 1 d . . . Os(5) Os 0.42224(7) 0.51476(7) 0.84845(6) 0.0474(3) Uani 1.00 1 d . . . Os(6) Os 0.45682(6) 0.41563(7) 0.74097(6) 0.0474(3) Uani 1.00 1 d . . . Os(7) Os 0.10517(6) 0.06155(7) 0.76651(5) 0.0425(3) Uani 1.00 1 d . . . Os(8) Os 0.52715(6) 0.14455(7) 0.92657(6) 0.0422(3) Uani 1.00 1 d . . . Os(9) Os 0.41840(6) 0.08779(7) 0.79401(5) 0.0369(3) Uani 1.00 1 d . . . Os(10) Os 0.53819(7) 0.03284(8) 0.81575(6) 0.0536(4) Uani 1.00 1 d . . . Os(11) Os 0.28516(6) 0.17075(7) 0.56753(5) 0.0385(3) Uani 1.00 1 d . . . Os(12) Os 0.17468(8) 0.01656(8) 0.51385(6) 0.0601(4) Uani 1.00 1 d . . . Os(13) Os 0.23418(7) 0.11881(8) 0.42240(5) 0.0537(3) Uani 1.00 1 d . . . Ag(1) Ag 0.29847(11) 0.24597(12) 0.92131(10) 0.0414(6) Uani 1.00 1 d . . . Ag(2) Ag 0.17822(11) 0.11930(13) 0.90337(10) 0.0457(6) Uani 1.00 1 d . . . Ag(3) Ag 0.37372(11) 0.14592(12) 0.92432(10) 0.0399(6) Uani 1.00 1 d . . . Ag(4) Ag 0.23173(11) 0.20667(13) 0.78256(11) 0.0463(6) Uani 1.00 1 d . . . Ag(5) Ag 0.26530(11) 0.08513(13) 0.80071(11) 0.0447(6) Uani 1.00 1 d . . . Ag(6) Ag 0.38664(10) 0.22548(11) 0.81592(9) 0.0359(5) Uani 1.00 1 d . . . Ag(7) Ag 0.33618(12) 0.12435(13) 0.68584(10) 0.0452(6) Uani 1.00 1 d . . . Ag(8) Ag 0.18838(11) 0.09447(14) 0.65770(10) 0.0515(6) Uani 1.00 1 d . . . Ag(9) Ag 0.34090(11) 0.27069(12) 0.69682(10) 0.0425(6) Uani 1.00 1 d . . . Cl(1) Cl 0.5020 0.2680 0.4300 0.380 Uiso 1.00 1 d R . . Cl(2) Cl 0.5600 0.3920 0.3650 0.355 Uiso 1.00 1 d R . . P(1) P 0.8253(5) 0.3698(5) 0.5589(4) 0.069(3) Uani 1.00 1 d . . . P(2) P 0.8249(6) 0.4919(6) 0.6671(5) 0.085(3) Uani 1.00 1 d . . . O(1) O 0.1137(14) 0.1491(15) 1.2612(11) 0.093(10) Uani 1.00 1 d . . . O(2) O 0.1651(10) -0.0186(14) 1.1135(10) 0.068(7) Uani 1.00 1 d . . . O(3) O 0.2876(17) 0.3196(16) 1.1993(14) 0.113(11) Uani 1.00 1 d . . . O(4) O 0.3514(14) 0.1396(17) 1.2462(11) 0.106(10) Uani 1.00 1 d . . . O(5) O 0.0145(13) 0.1601(16) 1.1344(12) 0.100(10) Uani 1.00 1 d . . . O(6) O 0.0749(10) -0.0111(13) 0.9919(10) 0.060(7) Uani 1.00 1 d . . . O(7) O 0.0282(16) 0.1828(19) 0.9186(12) 0.127(13) Uani 1.00 1 d . . . O(8) O 0.1982(13) 0.3292(14) 1.0637(14) 0.094(9) Uani 1.00 1 d . . . O(9) O 0.2301(10) -0.0066(10) 0.9707(10) 0.059(6) Uani 1.00 1 d . . . O(10) O 0.3592(12) 0.3335(12) 1.0695(10) 0.076(7) Uani 1.00 1 d . . . O(11) O 0.4214(11) 0.1507(13) 1.1047(10) 0.073(8) Uani 1.00 1 d . . . O(12) O 0.2615(14) 0.4024(14) 0.9495(12) 0.090(9) Uani 1.00 1 d . . . O(13) O 0.4699(11) 0.3631(12) 0.9486(10) 0.072(7) Uani 1.00 1 d . . . O(14) O 0.2128(12) 0.3512(13) 0.7312(12) 0.084(8) Uani 1.00 1 d . . . O(15) O 0.5583(12) 0.5160(11) 0.9418(11) 0.073(7) Uani 1.00 1 d . . . O(16) O 0.3609(13) 0.5744(14) 0.9750(12) 0.089(9) Uani 1.00 1 d . . . O(17) O 0.5144(15) 0.6684(13) 0.8172(13) 0.107(10) Uani 1.00 1 d . . . O(18) O 0.2831(13) 0.5121(14) 0.7576(13) 0.094(9) Uani 1.00 1 d . . . O(19) O 0.3332(11) 0.4303(13) 0.6416(10) 0.072(7) Uani 1.00 1 d . . . O(20) O 0.5747(15) 0.5609(15) 0.7214(16) 0.123(11) Uani 1.00 1 d . . . O(21) O 0.5636(13) 0.3796(16) 0.8421(13) 0.100(10) Uani 1.00 1 d . . . O(22) O 0.5088(11) 0.3258(12) 0.6308(11) 0.074(8) Uani 1.00 1 d . . . O(23) O -0.0120(11) 0.0047(15) 0.8594(10) 0.088(8) Uani 1.00 1 d . . . O(24) O 0.1470(13) -0.0753(14) 0.7672(13) 0.095(9) Uani 1.00 1 d . . . O(25) O -0.0040(15) -0.0201(16) 0.6375(15) 0.111(9) Uiso 1.00 1 d . . . O(26) O 0.0690(14) 0.2029(18) 0.7666(17) 0.123(13) Uani 1.00 1 d . . . O(27) O 0.5246(11) 0.2699(13) 1.0377(11) 0.073(8) Uani 1.00 1 d . . . O(28) O 0.6665(12) 0.1390(14) 1.0020(13) 0.093(9) Uani 1.00 1 d . . . O(29) O 0.4266(10) 0.0223(12) 0.9932(9) 0.059(6) Uani 1.00 1 d . . . O(30) O 0.6270(13) 0.2633(16) 0.8597(15) 0.120(11) Uani 1.00 1 d . . . O(31) O 0.3804(16) -0.0235(15) 0.6581(11) 0.112(10) Uani 1.00 1 d . . . O(32) O 0.3159(9) -0.0400(11) 0.8540(9) 0.055(6) Uani 1.00 1 d . . . O(33) O 0.5203(10) 0.2178(12) 0.7350(10) 0.065(7) Uani 1.00 1 d . . . O(34) O 0.4397(11) -0.0925(11) 0.8788(10) 0.063(7) Uani 1.00 1 d . . . O(35) O 0.6768(12) 0.0106(15) 0.8776(13) 0.094(10) Uani 1.00 1 d . . . O(36) O 0.6297(16) 0.1468(19) 0.7417(17) 0.139(15) Uani 1.00 1 d . . . O(37) O 0.5071(17) -0.086(2) 0.6853(13) 0.138(13) Uani 1.00 1 d . . . O(38) O 0.1620(12) 0.2347(14) 0.5989(11) 0.082(8) Uani 1.00 1 d . . . O(39) O 0.3753(13) 0.3150(12) 0.5317(10) 0.079(7) Uani 1.00 1 d . . . O(40) O 0.4260(11) 0.1283(14) 0.5623(11) 0.082(8) Uani 1.00 1 d . . . O(41) O 0.0496(12) 0.0875(17) 0.5304(11) 0.100(9) Uani 1.00 1 d . . . O(42) O 0.0844(18) -0.0999(15) 0.3854(12) 0.134(11) Uani 1.00 1 d . . . O(43) O 0.116(2) -0.0956(16) 0.6036(14) 0.184(15) Uani 1.00 1 d . . . O(44) O 0.3121(16) -0.0252(15) 0.5123(13) 0.104(10) Uani 1.00 1 d . . . O(45) O 0.3125(14) 0.2525(15) 0.3630(13) 0.104(10) Uani 1.00 1 d . . . O(46) O 0.3704(16) 0.075(2) 0.4123(13) 0.129(13) Uani 1.00 1 d . . . O(47) O 0.1129(14) 0.1884(17) 0.4414(12) 0.101(10) Uani 1.00 1 d . . . O(48) O 0.1519(15) 0.0129(15) 0.2879(12) 0.112(10) Uani 1.00 1 d . . . O(49) O 0.0370 0.3400 0.0900 0.408 Uiso 1.00 1 d R . . O(50) O 0.7300 0.2050 0.2830 0.265 Uiso 1.00 1 d R . . N(1) N 0.8401(16) 0.4194(17) 0.6321(14) 0.083(11) Uani 1.00 1 d . . . C(1) C 0.1536(17) 0.1466(18) 1.2209(16) 0.060(8) Uiso 1.00 1 d . . . C(2) C 0.1842(17) 0.0461(19) 1.1246(15) 0.056(8) Uiso 1.00 1 d . . . C(3) C 0.2622(18) 0.255(2) 1.1768(16) 0.063(8) Uiso 1.00 1 d . . . C(4) C 0.3014(16) 0.1408(17) 1.2091(14) 0.053(7) Uiso 1.00 1 d . . . C(5) C 0.0569(17) 0.1599(18) 1.0974(15) 0.057(8) Uiso 1.00 1 d . . . C(6) C 0.0953(16) 0.0549(18) 1.0080(14) 0.052(7) Uiso 1.00 1 d . . . C(7) C 0.0674(19) 0.173(2) 0.9589(18) 0.074(10) Uiso 1.00 1 d . . . C(8) C 0.1743(17) 0.262(2) 1.0606(15) 0.058(8) Uiso 1.00 1 d . . . C(9) C 0.2478(13) 0.0575(15) 0.9909(12) 0.034(5) Uiso 1.00 1 d . . . C(10) C 0.3289(15) 0.2659(17) 1.0521(13) 0.046(6) Uiso 1.00 1 d . . . C(11) C 0.3714(14) 0.1556(15) 1.0743(12) 0.039(6) Uiso 1.00 1 d . . . C(12) C 0.2926(16) 0.3822(17) 0.9038(15) 0.057(7) Uiso 1.00 1 d . . . C(13) C 0.4220(16) 0.3569(17) 0.9020(14) 0.053(7) Uiso 1.00 1 d . . . C(14) C 0.2637(16) 0.3530(17) 0.7693(15) 0.054(7) Uiso 1.00 1 d . . . C(15) C 0.5062(16) 0.5104(17) 0.9039(14) 0.050(7) Uiso 1.00 1 d . . . C(16) C 0.3813(16) 0.5494(18) 0.9270(15) 0.054(7) Uiso 1.00 1 d . . . C(17) C 0.4809(16) 0.6090(19) 0.8288(15) 0.057(7) Uiso 1.00 1 d . . . C(18) C 0.3370(18) 0.5150(18) 0.7912(16) 0.064(8) Uiso 1.00 1 d . . . C(19) C 0.3800(17) 0.4254(18) 0.6828(16) 0.064(8) Uiso 1.00 1 d . . . C(20) C 0.527(2) 0.505(2) 0.7255(17) 0.076(10) Uiso 1.00 1 d . . . C(21) C 0.5217(17) 0.3939(18) 0.8030(15) 0.060(8) Uiso 1.00 1 d . . . C(22) C 0.4818(15) 0.3519(16) 0.6722(14) 0.047(7) Uiso 1.00 1 d . . . C(23) C 0.0344(16) 0.0280(17) 0.8269(15) 0.057(8) Uiso 1.00 1 d . . . C(24) C 0.134(2) -0.018(2) 0.7678(19) 0.085(11) Uiso 1.00 1 d . . . C(25) C 0.043(2) 0.018(2) 0.6863(19) 0.084(11) Uiso 1.00 1 d . . . C(26) C 0.088(2) 0.151(2) 0.7630(18) 0.074(10) Uiso 1.00 1 d . . . C(27) C 0.5220(16) 0.2231(18) 0.9924(15) 0.055(7) Uiso 1.00 1 d . . . C(28) C 0.6123(17) 0.1388(18) 0.9727(15) 0.060(8) Uiso 1.00 1 d . . . C(29) C 0.4621(13) 0.0686(15) 0.9645(12) 0.036(5) Uiso 1.00 1 d . . . C(30) C 0.5843(17) 0.2207(19) 0.8858(16) 0.061(8) Uiso 1.00 1 d . . . C(31) C 0.3931(17) 0.0220(19) 0.7120(16) 0.063(8) Uiso 1.00 1 d . . . C(32) C 0.3537(12) 0.0118(14) 0.8324(11) 0.032(5) Uiso 1.00 1 d . . . C(33) C 0.4809(15) 0.1676(17) 0.7575(14) 0.051(7) Uiso 1.00 1 d . . . C(34) C 0.4764(15) -0.0425(16) 0.8579(13) 0.044(6) Uiso 1.00 1 d . . . C(35) C 0.6245(18) 0.0202(19) 0.8563(16) 0.065(8) Uiso 1.00 1 d . . . C(36) C 0.5949(17) 0.1037(19) 0.7759(16) 0.063(8) Uiso 1.00 1 d . . . C(37) C 0.5193(19) -0.042(2) 0.7344(19) 0.077(10) Uiso 1.00 1 d . . . C(38) C 0.2088(16) 0.2127(17) 0.5874(14) 0.049(7) Uiso 1.00 1 d . . . C(39) C 0.3407(15) 0.2604(17) 0.5476(14) 0.049(7) Uiso 1.00 1 d . . . C(40) C 0.3694(18) 0.1414(19) 0.5651(16) 0.066(9) Uiso 1.00 1 d . . . C(41) C 0.096(2) 0.061(2) 0.5247(17) 0.071(10) Uiso 1.00 1 d . . . C(42) C 0.123(2) -0.054(2) 0.432(2) 0.096(12) Uiso 1.00 1 d . . . C(43) C 0.142(2) -0.047(2) 0.5735(19) 0.085(11) Uiso 1.00 1 d . . . C(44) C 0.257(2) -0.006(2) 0.5125(19) 0.083(11) Uiso 1.00 1 d . . . C(45) C 0.2831(18) 0.200(2) 0.3877(16) 0.066(8) Uiso 1.00 1 d . . . C(46) C 0.318(2) 0.088(2) 0.4157(18) 0.074(10) Uiso 1.00 1 d . . . C(47) C 0.1559(19) 0.1597(19) 0.4355(16) 0.065(9) Uiso 1.00 1 d . . . C(48) C 0.190(2) 0.054(2) 0.341(2) 0.092(12) Uiso 1.00 1 d . . . C(49) C 0.9005(17) 0.3319(18) 0.5514(16) 0.062(8) Uiso 1.00 1 d . . . C(50) C 0.916(2) 0.308(2) 0.487(2) 0.088(11) Uiso 1.00 1 d . . . C(51) C 0.971(2) 0.270(2) 0.486(2) 0.126(16) Uiso 1.00 1 d . . . C(52) C 1.005(2) 0.264(2) 0.544(2) 0.123(15) Uiso 1.00 1 d . . . C(53) C 0.992(2) 0.292(2) 0.608(2) 0.109(14) Uiso 1.00 1 d . . . C(54) C 0.937(2) 0.322(2) 0.612(2) 0.093(12) Uiso 1.00 1 d . . . C(55) C 0.7390(19) 0.293(2) 0.5456(19) 0.078(10) Uiso 1.00 1 d . . . C(56) C 0.718(2) 0.246(2) 0.486(2) 0.120(15) Uiso 1.00 1 d . . . C(57) C 0.648(2) 0.178(2) 0.475(2) 0.118(15) Uiso 1.00 1 d . . . C(58) C 0.602(3) 0.171(3) 0.517(2) 0.138(18) Uiso 1.00 1 d . . . C(59) C 0.626(2) 0.219(2) 0.581(2) 0.117(15) Uiso 1.00 1 d . . . C(60) C 0.693(2) 0.283(2) 0.596(2) 0.101(13) Uiso 1.00 1 d . . . C(61) C 0.8281(18) 0.4196(19) 0.4903(16) 0.064(8) Uiso 1.00 1 d . . . C(62) C 0.890(2) 0.479(2) 0.484(2) 0.106(13) Uiso 1.00 1 d . . . C(63) C 0.892(2) 0.524(2) 0.438(2) 0.105(13) Uiso 1.00 1 d . . . C(64) C 0.830(2) 0.511(2) 0.392(2) 0.104(13) Uiso 1.00 1 d . . . C(65) C 0.764(2) 0.458(2) 0.398(2) 0.104(13) Uiso 1.00 1 d . . . C(66) C 0.764(2) 0.408(2) 0.445(2) 0.099(12) Uiso 1.00 1 d . . . C(67) C 0.756(2) 0.516(2) 0.618(2) 0.104(13) Uiso 1.00 1 d . . . C(68) C 0.779(2) 0.575(2) 0.578(2) 0.121(15) Uiso 1.00 1 d . . . C(69) C 0.719(3) 0.582(3) 0.535(2) 0.138(18) Uiso 1.00 1 d . . . C(70) C 0.646(3) 0.547(3) 0.533(2) 0.15(2) Uiso 1.00 1 d . . . C(71) C 0.628(2) 0.490(3) 0.563(2) 0.130(17) Uiso 1.00 1 d . . . C(72) C 0.682(2) 0.474(2) 0.611(2) 0.107(13) Uiso 1.00 1 d . . . C(73) C 0.793(2) 0.474(2) 0.7480(18) 0.082(10) Uiso 1.00 1 d . . . C(74) C 0.754(2) 0.520(2) 0.777(2) 0.095(12) Uiso 1.00 1 d . . . C(75) C 0.728(2) 0.509(2) 0.843(2) 0.124(16) Uiso 1.00 1 d . . . C(76) C 0.748(2) 0.463(2) 0.873(2) 0.119(15) Uiso 1.00 1 d . . . C(77) C 0.782(2) 0.413(3) 0.843(2) 0.146(19) Uiso 1.00 1 d . . . C(78) C 0.811(2) 0.423(2) 0.777(2) 0.100(12) Uiso 1.00 1 d . . . C(79) C 0.911(2) 0.572(2) 0.686(2) 0.100(13) Uiso 1.00 1 d . . . C(80) C 0.980(2) 0.566(2) 0.676(2) 0.116(15) Uiso 1.00 1 d . . . C(81) C 1.046(3) 0.636(4) 0.691(3) 0.16(2) Uiso 1.00 1 d . . . C(82) C 1.048(4) 0.694(4) 0.715(3) 0.22(3) Uiso 1.00 1 d . . . C(83) C 0.980(4) 0.708(4) 0.718(3) 0.19(2) Uiso 1.00 1 d . . . C(84) C 0.912(3) 0.648(3) 0.712(2) 0.16(2) Uiso 1.00 1 d . . . C(85) C 0.4940 0.3220 0.3640 0.443 Uiso 1.00 1 d R . . H(1) H 0.8929 0.3157 0.4464 0.106 Uiso 1.00 1 c R . . H(2) H 0.9814 0.2495 0.4428 0.151 Uiso 1.00 1 c R . . H(3) H 1.0394 0.2393 0.5409 0.147 Uiso 1.00 1 c R . . H(4) H 1.0215 0.2908 0.6483 0.131 Uiso 1.00 1 c R . . H(5) H 0.9237 0.3360 0.6560 0.112 Uiso 1.00 1 c R . . H(6) H 0.7478 0.2553 0.4502 0.144 Uiso 1.00 1 c R . . H(7) H 0.6378 0.1402 0.4343 0.142 Uiso 1.00 1 c R . . H(8) H 0.5534 0.1342 0.5061 0.165 Uiso 1.00 1 c R . . H(9) H 0.5967 0.2079 0.6175 0.140 Uiso 1.00 1 c R . . H(10) H 0.7056 0.3176 0.6385 0.121 Uiso 1.00 1 c R . . H(11) H 0.9348 0.4882 0.5146 0.128 Uiso 1.00 1 c R . . H(12) H 0.9368 0.5648 0.4381 0.126 Uiso 1.00 1 c R . . H(13) H 0.8323 0.5384 0.3568 0.125 Uiso 1.00 1 c R . . H(14) H 0.7189 0.4531 0.3711 0.125 Uiso 1.00 1 c R . . H(15) H 0.7192 0.3676 0.4454 0.119 Uiso 1.00 1 c R . . H(16) H 0.8291 0.6068 0.5802 0.145 Uiso 1.00 1 c R . . H(17) H 0.7333 0.6159 0.5045 0.166 Uiso 1.00 1 c R . . H(18) H 0.6101 0.5625 0.5106 0.180 Uiso 1.00 1 c R . . H(19) H 0.5781 0.4565 0.5541 0.156 Uiso 1.00 1 c R . . H(20) H 0.6650 0.4347 0.6360 0.128 Uiso 1.00 1 c R . . H(21) H 0.7447 0.5562 0.7536 0.114 Uiso 1.00 1 c R . . H(22) H 0.6977 0.5348 0.8622 0.149 Uiso 1.00 1 c R . . H(23) H 0.7400 0.4635 0.9200 0.143 Uiso 1.00 1 c R . . H(24) H 0.7856 0.3735 0.8650 0.175 Uiso 1.00 1 c R . . H(25) H 0.8397 0.3959 0.7572 0.120 Uiso 1.00 1 c R . . H(26) H 0.9843 0.5187 0.6604 0.139 Uiso 1.00 1 c R . . H(27) H 1.0918 0.6314 0.6793 0.197 Uiso 1.00 1 c R . . H(28) H 1.0950 0.7325 0.7323 0.268 Uiso 1.00 1 c R . . H(29) H 0.9812 0.7576 0.7252 0.232 Uiso 1.00 1 c R . . H(30) H 0.8681 0.6560 0.7230 0.193 Uiso 1.00 1 c R . . H(31) H 0.4860 0.2903 0.3200 0.531 Uiso 1.00 1 c R . . H(32) H 0.4518 0.3362 0.3696 0.531 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Os(1) 0.0441(6) 0.0525(8) 0.0284(5) 0.0161(5) 0.0036(4) 0.0079(5) Os(2) 0.0382(6) 0.0514(8) 0.0361(5) 0.0178(5) 0.0011(4) 0.0053(5) Os(3) 0.0302(5) 0.0343(6) 0.0290(5) 0.0053(4) 0.0017(4) 0.0067(4) Os(4) 0.0403(6) 0.0312(6) 0.0367(5) 0.0070(5) -0.0006(4) 0.0093(5) Os(5) 0.0593(7) 0.0316(7) 0.0427(6) 0.0074(5) -0.0038(5) 0.0082(5) Os(6) 0.0448(6) 0.0409(7) 0.0455(6) 0.0020(5) 0.0032(5) 0.0087(5) Os(7) 0.0263(5) 0.0584(8) 0.0302(5) -0.0002(5) -0.0026(4) 0.0101(5) Os(8) 0.0312(5) 0.0444(7) 0.0481(6) 0.0085(5) -0.0018(4) 0.0154(5) Os(9) 0.0347(5) 0.0449(7) 0.0349(5) 0.0171(5) 0.0038(4) 0.0121(5) Os(10) 0.0515(7) 0.0728(10) 0.0549(7) 0.0396(7) 0.0141(5) 0.0227(7) Os(11) 0.0369(6) 0.0451(7) 0.0288(5) 0.0096(5) -0.0010(4) 0.0079(5) Os(12) 0.0706(9) 0.0534(9) 0.0346(6) -0.0023(7) 0.0005(5) 0.0047(5) Os(13) 0.0577(7) 0.0674(9) 0.0285(5) 0.0136(6) 0.0019(5) 0.0094(5) Ag(1) 0.0428(12) 0.0387(13) 0.0432(11) 0.0115(10) 0.0063(9) 0.0161(10) Ag(2) 0.0379(11) 0.0531(15) 0.0315(10) 0.0006(10) -0.0034(8) 0.0059(10) Ag(3) 0.0413(11) 0.0470(14) 0.0362(10) 0.0193(10) 0.0062(8) 0.0133(9) Ag(4) 0.0349(11) 0.0435(14) 0.0523(12) 0.0047(10) -0.0065(9) 0.0127(11) Ag(5) 0.0305(11) 0.0462(14) 0.0548(12) 0.0080(9) 0.0001(9) 0.0181(11) Ag(6) 0.0340(10) 0.0346(12) 0.0347(9) 0.0077(8) -0.0008(7) 0.0069(8) Ag(7) 0.0482(13) 0.0457(14) 0.0370(10) 0.0136(10) -0.0070(9) 0.0083(10) Ag(8) 0.0394(12) 0.0718(18) 0.0321(10) 0.0066(11) 0.0008(8) 0.0107(11) Ag(9) 0.0492(12) 0.0367(13) 0.0352(10) 0.0083(10) -0.0030(9) 0.0089(9) P(1) 0.071(6) 0.073(7) 0.066(5) 0.033(5) 0.006(4) 0.010(5) P(2) 0.111(8) 0.082(8) 0.071(6) 0.043(6) 0.010(5) 0.019(6) O(1) 0.11(2) 0.15(2) 0.058(14) 0.075(19) 0.043(13) 0.044(15) O(2) 0.053(13) 0.09(2) 0.065(13) 0.031(13) 0.011(10) 0.026(13) O(3) 0.16(2) 0.07(2) 0.10(2) 0.031(19) -0.002(18) 0.006(16) O(4) 0.094(19) 0.18(3) 0.062(15) 0.09(2) -0.014(13) 0.001(16) O(5) 0.073(17) 0.15(2) 0.081(17) 0.050(17) 0.029(13) 0.011(17) O(6) 0.049(12) 0.078(18) 0.059(12) 0.027(11) 0.010(9) 0.020(12) O(7) 0.14(2) 0.22(3) 0.065(16) 0.14(2) -0.018(15) 0.020(19) O(8) 0.084(18) 0.070(19) 0.13(2) 0.027(15) 0.009(15) 0.022(16) O(9) 0.057(12) 0.032(12) 0.082(14) 0.012(10) 0.016(10) 0.002(10) O(10) 0.100(17) 0.048(15) 0.056(13) 0.003(13) -0.005(12) 0.001(11) O(11) 0.059(14) 0.10(2) 0.072(14) 0.043(13) -0.002(11) 0.025(13) O(12) 0.12(2) 0.088(19) 0.099(18) 0.061(17) 0.064(16) 0.047(15) O(13) 0.058(13) 0.075(17) 0.061(13) -0.006(11) -0.022(10) 0.029(12) O(14) 0.074(16) 0.083(19) 0.098(18) 0.039(14) -0.015(13) 0.014(14) O(15) 0.085(16) 0.042(14) 0.079(15) 0.009(12) -0.018(12) 0.020(12) O(16) 0.089(18) 0.09(2) 0.072(15) 0.021(15) 0.016(13) -0.014(14) O(17) 0.12(2) 0.048(16) 0.12(2) -0.011(15) -0.007(17) 0.035(16) O(18) 0.083(17) 0.09(2) 0.106(19) 0.036(15) -0.034(14) 0.019(15) O(19) 0.070(14) 0.084(18) 0.064(13) 0.029(13) -0.002(11) 0.016(12) O(20) 0.12(2) 0.062(19) 0.16(2) -0.014(16) 0.05(2) 0.025(19) O(21) 0.067(16) 0.14(2) 0.11(2) 0.055(17) 0.015(14) 0.017(18) O(22) 0.072(15) 0.053(15) 0.094(17) 0.024(12) 0.024(13) -0.004(13) O(23) 0.048(13) 0.15(2) 0.056(13) 0.019(14) 0.023(10) 0.034(15) O(24) 0.084(18) 0.057(17) 0.13(2) 0.011(14) -0.012(15) 0.009(16) O(26) 0.080(19) 0.13(2) 0.20(3) 0.060(19) 0.033(19) 0.07(2) O(27) 0.070(15) 0.068(17) 0.078(15) 0.020(12) 0.020(12) 0.014(13) O(28) 0.055(14) 0.10(2) 0.12(2) 0.025(14) -0.024(14) 0.026(17) O(29) 0.052(12) 0.072(16) 0.060(12) 0.031(11) 0.004(9) 0.016(11) O(30) 0.062(16) 0.13(2) 0.16(2) 0.001(16) -0.011(16) 0.09(2) O(31) 0.17(2) 0.12(2) 0.043(13) 0.08(2) -0.020(14) -0.042(14) O(32) 0.043(11) 0.060(14) 0.065(12) 0.019(10) 0.008(9) 0.023(11) O(33) 0.056(13) 0.077(16) 0.073(14) 0.021(11) 0.025(10) 0.046(13) O(34) 0.071(14) 0.054(15) 0.069(13) 0.030(12) 0.010(11) 0.006(11) O(35) 0.071(16) 0.12(2) 0.12(2) 0.070(16) 0.009(14) 0.029(17) O(36) 0.12(2) 0.19(3) 0.20(3) 0.13(2) 0.10(2) 0.12(2) O(37) 0.16(2) 0.21(3) 0.058(16) 0.12(2) 0.012(17) -0.038(19) O(38) 0.076(16) 0.11(2) 0.071(15) 0.063(15) 0.001(12) 0.000(14) O(39) 0.110(18) 0.055(15) 0.050(12) -0.002(13) 0.008(12) 0.023(11) O(40) 0.052(13) 0.11(2) 0.088(16) 0.042(14) 0.020(12) 0.016(15) O(41) 0.047(14) 0.16(2) 0.070(15) 0.016(16) 0.006(11) 0.022(17) O(42) 0.20(3) 0.07(2) 0.064(17) -0.03(2) -0.013(19) 0.008(14) O(43) 0.34(5) 0.07(2) 0.073(19) -0.02(2) 0.06(2) 0.008(16) O(44) 0.12(2) 0.09(2) 0.092(19) 0.049(18) -0.015(16) -0.001(16) O(45) 0.098(19) 0.10(2) 0.094(18) 0.001(16) 0.001(15) 0.053(17) O(46) 0.11(2) 0.23(3) 0.085(19) 0.10(2) 0.054(17) 0.04(2) O(47) 0.090(19) 0.15(2) 0.078(17) 0.067(19) 0.005(14) 0.024(17) O(48) 0.12(2) 0.10(2) 0.057(15) -0.021(17) -0.021(14) 0.006(14) N(1) 0.11(2) 0.09(2) 0.068(18) 0.06(2) 0.004(16) 0.000(17) #============================================================================== _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction 'SAINT & CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2006)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Carruthers et al., 1999)' _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics 'ORTEP-II (Johnson, 1976)' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Os(1) Os(2) 2.9146(16) yes . . Os(1) Os(3) 2.8659(14) yes . . Os(1) C(1) 1.90(3) yes . . Os(1) C(2) 1.87(3) yes . . Os(1) C(3) 1.88(3) yes . . Os(1) C(4) 1.89(3) yes . . Os(2) Os(3) 2.9964(16) yes . . Os(2) Ag(2) 2.933(2) yes . . Os(2) C(5) 1.91(3) yes . . Os(2) C(6) 1.88(3) yes . . Os(2) C(7) 1.94(3) yes . . Os(2) C(8) 1.86(3) yes . . Os(3) Ag(1) 2.855(2) yes . . Os(3) Ag(2) 2.897(2) yes . . Os(3) Ag(3) 2.841(2) yes . . Os(3) C(9) 1.91(2) yes . . Os(3) C(10) 1.87(3) yes . . Os(3) C(11) 1.90(2) yes . . Os(4) Os(5) 2.8784(16) yes . . Os(4) Os(6) 3.0353(15) yes . . Os(4) Ag(1) 2.888(2) yes . . Os(4) Ag(4) 2.957(2) yes . . Os(4) Ag(6) 2.907(2) yes . . Os(4) Ag(9) 2.979(2) yes . . Os(4) C(12) 1.83(3) yes . . Os(4) C(13) 1.89(3) yes . . Os(4) C(14) 1.94(3) yes . . Os(5) Os(6) 2.9057(18) yes . . Os(5) C(15) 1.91(3) yes . . Os(5) C(16) 1.92(3) yes . . Os(5) C(17) 1.92(3) yes . . Os(5) C(18) 1.92(3) yes . . Os(6) Ag(9) 2.885(2) yes . . Os(6) C(19) 1.88(3) yes . . Os(6) C(20) 1.89(3) yes . . Os(6) C(21) 1.88(3) yes . . Os(6) C(22) 1.89(3) yes . . Os(7) Ag(2) 2.816(2) yes . . Os(7) Ag(4) 2.988(2) yes . . Os(7) Ag(5) 2.963(2) yes . . Os(7) Ag(8) 2.811(2) yes . . Os(7) C(23) 1.90(3) yes . . Os(7) C(24) 1.82(5) yes . . Os(7) C(25) 1.80(3) yes . . Os(7) C(26) 1.89(4) yes . . Os(8) Os(9) 3.0206(14) yes . . Os(8) Os(10) 2.9009(18) yes . . Os(8) Ag(3) 2.958(2) yes . . Os(8) C(27) 1.88(3) yes . . Os(8) C(28) 1.86(3) yes . . Os(8) C(29) 1.89(2) yes . . Os(8) C(30) 1.86(3) yes . . Os(9) Os(10) 2.879(2) yes . . Os(9) Ag(3) 2.955(2) yes . . Os(9) Ag(5) 2.942(2) yes . . Os(9) Ag(6) 2.912(2) yes . . Os(9) Ag(7) 2.881(2) yes . . Os(9) C(31) 1.81(3) yes . . Os(9) C(32) 1.89(2) yes . . Os(9) C(33) 1.90(3) yes . . Os(10) C(34) 1.90(2) yes . . Os(10) C(35) 1.89(3) yes . . Os(10) C(36) 1.78(3) yes . . Os(10) C(37) 1.90(3) yes . . Os(11) Os(12) 2.9890(16) yes . . Os(11) Os(13) 2.8610(13) yes . . Os(11) Ag(7) 2.858(2) yes . . Os(11) Ag(8) 2.890(2) yes . . Os(11) Ag(9) 2.834(2) yes . . Os(11) C(38) 1.94(3) yes . . Os(11) C(39) 1.83(3) yes . . Os(11) C(40) 1.89(4) yes . . Os(12) Os(13) 2.9101(18) yes . . Os(12) Ag(8) 2.948(2) yes . . Os(12) C(41) 1.99(4) yes . . Os(12) C(42) 1.90(3) yes . . Os(12) C(43) 1.84(4) yes . . Os(12) C(44) 1.78(4) yes . . Os(13) C(45) 1.81(3) yes . . Os(13) C(46) 1.90(4) yes . . Os(13) C(47) 1.94(4) yes . . Os(13) C(48) 1.82(3) yes . . Ag(1) Ag(2) 2.697(2) yes . . Ag(1) Ag(3) 2.792(3) yes . . Ag(1) Ag(4) 2.807(2) yes . . Ag(1) Ag(6) 2.851(2) yes . . Ag(2) Ag(4) 3.187(3) yes . . Ag(2) Ag(5) 2.868(3) yes . . Ag(3) Ag(5) 2.887(2) yes . . Ag(3) Ag(6) 2.817(3) yes . . Ag(4) Ag(5) 2.716(3) yes . . Ag(4) Ag(6) 2.886(2) yes . . Ag(4) Ag(8) 2.875(2) yes . . Ag(4) Ag(9) 2.882(2) yes . . Ag(5) Ag(6) 2.880(2) yes . . Ag(5) Ag(7) 2.819(3) yes . . Ag(5) Ag(8) 3.149(3) yes . . Ag(6) Ag(7) 2.850(2) yes . . Ag(6) Ag(9) 2.821(3) yes . . Ag(7) Ag(8) 2.696(3) yes . . Ag(7) Ag(9) 2.784(3) yes . . Cl(1) C(85) 1.829 yes . . Cl(2) C(85) 1.510 yes . . P(1) N(1) 1.55(2) yes . . P(1) C(49) 1.84(4) yes . . P(1) C(55) 1.78(3) yes . . P(1) C(61) 1.78(3) yes . . P(2) N(1) 1.59(3) yes . . P(2) C(67) 1.80(5) yes . . P(2) C(73) 1.80(4) yes . . P(2) C(79) 1.80(4) yes . . O(1) C(1) 1.16(4) yes . . O(2) C(2) 1.16(4) yes . . O(3) C(3) 1.18(4) yes . . O(4) C(4) 1.17(4) yes . . O(5) C(5) 1.14(4) yes . . O(6) C(6) 1.19(4) yes . . O(7) C(7) 1.14(5) yes . . O(8) C(8) 1.21(4) yes . . O(9) C(9) 1.16(3) yes . . O(10) C(10) 1.22(3) yes . . O(11) C(11) 1.13(3) yes . . O(12) C(12) 1.21(4) yes . . O(13) C(13) 1.21(3) yes . . O(14) C(14) 1.18(4) yes . . O(15) C(15) 1.17(3) yes . . O(16) C(16) 1.15(4) yes . . O(17) C(17) 1.19(4) yes . . O(18) C(18) 1.17(4) yes . . O(19) C(19) 1.20(4) yes . . O(20) C(20) 1.18(4) yes . . O(21) C(21) 1.20(4) yes . . O(22) C(22) 1.14(4) yes . . O(23) C(23) 1.15(3) yes . . O(24) C(24) 1.21(5) yes . . O(25) C(25) 1.22(4) yes . . O(26) C(26) 1.17(6) yes . . O(27) C(27) 1.15(3) yes . . O(28) C(28) 1.15(4) yes . . O(29) C(29) 1.19(3) yes . . O(30) C(30) 1.17(4) yes . . O(31) C(31) 1.22(3) yes . . O(32) C(32) 1.19(3) yes . . O(33) C(33) 1.19(3) yes . . O(34) C(34) 1.15(3) yes . . O(35) C(35) 1.14(4) yes . . O(36) C(36) 1.22(4) yes . . O(37) C(37) 1.14(4) yes . . O(38) C(38) 1.14(4) yes . . O(39) C(39) 1.15(3) yes . . O(40) C(40) 1.20(4) yes . . O(41) C(41) 1.17(5) yes . . O(42) C(42) 1.17(4) yes . . O(43) C(43) 1.19(5) yes . . O(44) C(44) 1.24(5) yes . . O(45) C(45) 1.20(4) yes . . O(46) C(46) 1.13(5) yes . . O(47) C(47) 1.15(5) yes . . O(48) C(48) 1.22(4) yes . . C(49) C(50) 1.37(5) yes . . C(49) C(54) 1.42(5) yes . . C(50) C(51) 1.48(7) yes . . C(50) H(1) 0.950 yes . . C(51) C(52) 1.31(7) yes . . C(51) H(2) 0.950 yes . . C(52) C(53) 1.36(6) yes . . C(52) H(3) 0.950 yes . . C(53) C(54) 1.37(7) yes . . C(53) H(4) 0.950 yes . . C(54) H(5) 0.950 yes . . C(55) C(56) 1.31(5) yes . . C(55) C(60) 1.37(5) yes . . C(56) C(57) 1.51(5) yes . . C(56) H(6) 0.950 yes . . C(57) C(58) 1.25(7) yes . . C(57) H(7) 0.950 yes . . C(58) C(59) 1.39(6) yes . . C(58) H(8) 0.950 yes . . C(59) C(60) 1.43(5) yes . . C(59) H(9) 0.950 yes . . C(60) H(10) 0.950 yes . . C(61) C(62) 1.38(5) yes . . C(61) C(66) 1.40(5) yes . . C(62) C(63) 1.36(7) yes . . C(62) H(11) 0.950 yes . . C(63) C(64) 1.37(6) yes . . C(63) H(12) 0.950 yes . . C(64) C(65) 1.36(5) yes . . C(64) H(13) 0.950 yes . . C(65) C(66) 1.43(6) yes . . C(65) H(14) 0.950 yes . . C(66) H(15) 0.950 yes . . C(67) C(68) 1.47(7) yes . . C(67) C(72) 1.37(5) yes . . C(68) C(69) 1.43(8) yes . . C(68) H(16) 0.950 yes . . C(69) C(70) 1.33(7) yes . . C(69) H(17) 0.950 yes . . C(70) C(71) 1.30(8) yes . . C(70) H(18) 0.950 yes . . C(71) C(72) 1.49(7) yes . . C(71) H(19) 0.950 yes . . C(72) H(20) 0.950 yes . . C(73) C(74) 1.43(6) yes . . C(73) C(78) 1.36(6) yes . . C(74) C(75) 1.45(6) yes . . C(74) H(21) 0.950 yes . . C(75) C(76) 1.30(8) yes . . C(75) H(22) 0.950 yes . . C(76) C(77) 1.43(8) yes . . C(76) H(23) 0.950 yes . . C(77) C(78) 1.47(7) yes . . C(77) H(24) 0.950 yes . . C(78) H(25) 0.950 yes . . C(79) C(80) 1.40(7) yes . . C(79) C(84) 1.47(8) yes . . C(80) C(81) 1.48(7) yes . . C(80) H(26) 0.950 yes . . C(81) C(82) 1.13(12) yes . . C(81) H(27) 0.950 yes . . C(82) C(83) 1.43(13) yes . . C(82) H(28) 0.950 yes . . C(83) C(84) 1.41(8) yes . . C(83) H(29) 0.950 yes . . C(84) H(30) 0.950 yes . . C(85) H(31) 0.950 yes . . C(85) H(32) 0.950 yes . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Os(2) Os(1) Os(3) 62.44(3) yes . . . Os(2) Os(1) C(1) 99.1(10) yes . . . Os(2) Os(1) C(2) 88.3(10) yes . . . Os(2) Os(1) C(3) 89.3(10) yes . . . Os(2) Os(1) C(4) 160.7(9) yes . . . Os(3) Os(1) C(1) 161.4(10) yes . . . Os(3) Os(1) C(2) 88.1(9) yes . . . Os(3) Os(1) C(3) 86.0(10) yes . . . Os(3) Os(1) C(4) 98.5(9) yes . . . C(1) Os(1) C(2) 93.3(13) yes . . . C(1) Os(1) C(3) 92.3(14) yes . . . C(1) Os(1) C(4) 100.1(14) yes . . . C(2) Os(1) C(3) 174.2(14) yes . . . C(2) Os(1) C(4) 88.3(14) yes . . . C(3) Os(1) C(4) 92.2(14) yes . . . Os(1) Os(2) Os(3) 57.98(3) yes . . . Os(1) Os(2) Ag(2) 113.21(6) yes . . . Os(1) Os(2) C(5) 85.0(10) yes . . . Os(1) Os(2) C(6) 89.0(9) yes . . . Os(1) Os(2) C(7) 175.8(10) yes . . . Os(1) Os(2) C(8) 87.0(10) yes . . . Os(3) Os(2) Ag(2) 58.47(5) yes . . . Os(3) Os(2) C(5) 142.8(9) yes . . . Os(3) Os(2) C(6) 87.8(10) yes . . . Os(3) Os(2) C(7) 123.0(11) yes . . . Os(3) Os(2) C(8) 83.7(11) yes . . . Ag(2) Os(2) C(5) 155.9(7) yes . . . Ag(2) Os(2) C(6) 70.2(9) yes . . . Ag(2) Os(2) C(7) 69.3(11) yes . . . Ag(2) Os(2) C(8) 104.6(10) yes . . . C(5) Os(2) C(6) 95.7(13) yes . . . C(5) Os(2) C(7) 93.6(15) yes . . . C(5) Os(2) C(8) 91.4(13) yes . . . C(6) Os(2) C(7) 95.1(14) yes . . . C(6) Os(2) C(8) 171.5(14) yes . . . C(7) Os(2) C(8) 89.1(14) yes . . . Os(1) Os(3) Os(2) 59.58(3) yes . . . Os(1) Os(3) Ag(1) 140.57(7) yes . . . Os(1) Os(3) Ag(2) 115.84(5) yes . . . Os(1) Os(3) Ag(3) 160.10(7) yes . . . Os(1) Os(3) C(9) 96.2(7) yes . . . Os(1) Os(3) C(10) 94.2(8) yes . . . Os(1) Os(3) C(11) 88.4(8) yes . . . Os(2) Os(3) Ag(1) 90.68(6) yes . . . Os(2) Os(3) Ag(2) 59.67(5) yes . . . Os(2) Os(3) Ag(3) 137.08(5) yes . . . Os(2) Os(3) C(9) 91.0(8) yes . . . Os(2) Os(3) C(10) 95.4(9) yes . . . Os(2) Os(3) C(11) 147.9(8) yes . . . Ag(1) Os(3) Ag(2) 55.93(5) yes . . . Ag(1) Os(3) Ag(3) 58.70(7) yes . . . Ag(1) Os(3) C(9) 110.7(7) yes . . . Ag(1) Os(3) C(10) 61.1(8) yes . . . Ag(1) Os(3) C(11) 118.4(8) yes . . . Ag(2) Os(3) Ag(3) 77.71(6) yes . . . Ag(2) Os(3) C(9) 66.5(8) yes . . . Ag(2) Os(3) C(10) 110.0(9) yes . . . Ag(2) Os(3) C(11) 147.3(7) yes . . . Ag(3) Os(3) C(9) 75.3(7) yes . . . Ag(3) Os(3) C(10) 94.4(9) yes . . . Ag(3) Os(3) C(11) 73.9(8) yes . . . C(9) Os(3) C(10) 169.6(11) yes . . . C(9) Os(3) C(11) 90.6(11) yes . . . C(10) Os(3) C(11) 88.3(12) yes . . . Os(5) Os(4) Os(6) 58.79(4) yes . . . Os(5) Os(4) Ag(1) 140.98(5) yes . . . Os(5) Os(4) Ag(4) 158.36(7) yes . . . Os(5) Os(4) Ag(6) 135.13(6) yes . . . Os(5) Os(4) Ag(9) 112.03(5) yes . . . Os(5) Os(4) C(12) 86.8(9) yes . . . Os(5) Os(4) C(13) 88.3(9) yes . . . Os(5) Os(4) C(14) 93.9(9) yes . . . Os(6) Os(4) Ag(1) 143.08(7) yes . . . Os(6) Os(4) Ag(4) 115.40(5) yes . . . Os(6) Os(4) Ag(6) 85.75(5) yes . . . Os(6) Os(4) Ag(9) 57.31(4) yes . . . Os(6) Os(4) C(12) 145.3(10) yes . . . Os(6) Os(4) C(13) 90.5(9) yes . . . Os(6) Os(4) C(14) 90.5(9) yes . . . Ag(1) Os(4) Ag(4) 57.40(5) yes . . . Ag(1) Os(4) Ag(6) 58.95(6) yes . . . Ag(1) Os(4) Ag(9) 104.82(6) yes . . . Ag(1) Os(4) C(12) 67.4(11) yes . . . Ag(1) Os(4) C(13) 65.5(8) yes . . . Ag(1) Os(4) C(14) 112.7(8) yes . . . Ag(4) Os(4) Ag(6) 58.96(6) yes . . . Ag(4) Os(4) Ag(9) 58.10(5) yes . . . Ag(4) Os(4) C(12) 94.8(8) yes . . . Ag(4) Os(4) C(13) 113.1(9) yes . . . Ag(4) Os(4) C(14) 64.7(9) yes . . . Ag(6) Os(4) Ag(9) 57.25(6) yes . . . Ag(6) Os(4) C(12) 126.3(11) yes . . . Ag(6) Os(4) C(13) 63.5(9) yes . . . Ag(6) Os(4) C(14) 114.6(9) yes . . . Ag(9) Os(4) C(12) 147.9(8) yes . . . Ag(9) Os(4) C(13) 112.6(9) yes . . . Ag(9) Os(4) C(14) 66.4(9) yes . . . C(12) Os(4) C(13) 92.9(14) yes . . . C(12) Os(4) C(14) 87.4(14) yes . . . C(13) Os(4) C(14) 177.8(13) yes . . . Os(4) Os(5) Os(6) 63.30(4) yes . . . Os(4) Os(5) C(15) 90.9(8) yes . . . Os(4) Os(5) C(16) 97.9(9) yes . . . Os(4) Os(5) C(17) 162.2(9) yes . . . Os(4) Os(5) C(18) 87.1(9) yes . . . Os(6) Os(5) C(15) 84.9(9) yes . . . Os(6) Os(5) C(16) 161.1(9) yes . . . Os(6) Os(5) C(17) 99.4(10) yes . . . Os(6) Os(5) C(18) 93.3(10) yes . . . C(15) Os(5) C(16) 93.7(13) yes . . . C(15) Os(5) C(17) 91.5(13) yes . . . C(15) Os(5) C(18) 177.7(13) yes . . . C(16) Os(5) C(17) 99.5(13) yes . . . C(16) Os(5) C(18) 87.5(14) yes . . . C(17) Os(5) C(18) 90.1(14) yes . . . Os(4) Os(6) Os(5) 57.91(3) yes . . . Os(4) Os(6) Ag(9) 60.37(4) yes . . . Os(4) Os(6) C(19) 88.8(10) yes . . . Os(4) Os(6) C(20) 142.0(11) yes . . . Os(4) Os(6) C(21) 83.3(9) yes . . . Os(4) Os(6) C(22) 122.7(8) yes . . . Os(5) Os(6) Ag(9) 114.04(6) yes . . . Os(5) Os(6) C(19) 86.0(10) yes . . . Os(5) Os(6) C(20) 84.3(12) yes . . . Os(5) Os(6) C(21) 93.3(10) yes . . . Os(5) Os(6) C(22) 178.6(8) yes . . . Ag(9) Os(6) C(19) 71.6(9) yes . . . Ag(9) Os(6) C(20) 153.7(10) yes . . . Ag(9) Os(6) C(21) 100.7(9) yes . . . Ag(9) Os(6) C(22) 67.0(7) yes . . . C(19) Os(6) C(20) 92.1(15) yes . . . C(19) Os(6) C(21) 171.1(13) yes . . . C(19) Os(6) C(22) 95.3(14) yes . . . C(20) Os(6) C(21) 96.7(15) yes . . . C(20) Os(6) C(22) 95.0(14) yes . . . C(21) Os(6) C(22) 85.5(14) yes . . . Ag(2) Os(7) Ag(4) 66.55(6) yes . . . Ag(2) Os(7) Ag(5) 59.45(6) yes . . . Ag(2) Os(7) Ag(8) 118.42(6) yes . . . Ag(2) Os(7) C(23) 72.1(7) yes . . . Ag(2) Os(7) C(24) 88.0(11) yes . . . Ag(2) Os(7) C(25) 169.5(12) yes . . . Ag(2) Os(7) C(26) 90.8(10) yes . . . Ag(4) Os(7) Ag(5) 54.32(7) yes . . . Ag(4) Os(7) Ag(8) 59.36(6) yes . . . Ag(4) Os(7) C(23) 129.9(8) yes . . . Ag(4) Os(7) C(24) 114.3(11) yes . . . Ag(4) Os(7) C(25) 122.2(12) yes . . . Ag(4) Os(7) C(26) 58.8(10) yes . . . Ag(5) Os(7) Ag(8) 66.05(6) yes . . . Ag(5) Os(7) C(23) 122.5(10) yes . . . Ag(5) Os(7) C(24) 60.5(10) yes . . . Ag(5) Os(7) C(25) 129.6(14) yes . . . Ag(5) Os(7) C(26) 113.0(10) yes . . . Ag(8) Os(7) C(23) 169.4(7) yes . . . Ag(8) Os(7) C(24) 88.9(12) yes . . . Ag(8) Os(7) C(25) 72.1(12) yes . . . Ag(8) Os(7) C(26) 85.4(11) yes . . . C(23) Os(7) C(24) 90.7(17) yes . . . C(23) Os(7) C(25) 97.4(14) yes . . . C(23) Os(7) C(26) 95.7(16) yes . . . C(24) Os(7) C(25) 92.8(18) yes . . . C(24) Os(7) C(26) 172.8(15) yes . . . C(25) Os(7) C(26) 89.7(17) yes . . . Os(9) Os(8) Os(10) 58.13(4) yes . . . Os(9) Os(8) Ag(3) 59.23(4) yes . . . Os(9) Os(8) C(27) 119.4(10) yes . . . Os(9) Os(8) C(28) 144.5(10) yes . . . Os(9) Os(8) C(29) 88.5(6) yes . . . Os(9) Os(8) C(30) 87.8(9) yes . . . Os(10) Os(8) Ag(3) 112.37(5) yes . . . Os(10) Os(8) C(27) 174.6(10) yes . . . Os(10) Os(8) C(28) 86.4(10) yes . . . Os(10) Os(8) C(29) 90.1(8) yes . . . Os(10) Os(8) C(30) 90.7(10) yes . . . Ag(3) Os(8) C(27) 67.7(9) yes . . . Ag(3) Os(8) C(28) 150.7(10) yes . . . Ag(3) Os(8) C(29) 65.4(9) yes . . . Ag(3) Os(8) C(30) 109.9(12) yes . . . C(27) Os(8) C(28) 95.8(14) yes . . . C(27) Os(8) C(29) 94.7(12) yes . . . C(27) Os(8) C(30) 84.3(14) yes . . . C(28) Os(8) C(29) 93.4(13) yes . . . C(28) Os(8) C(30) 91.4(14) yes . . . C(29) Os(8) C(30) 175.2(14) yes . . . Os(8) Os(9) Os(10) 58.85(4) yes . . . Os(8) Os(9) Ag(3) 59.33(5) yes . . . Os(8) Os(9) Ag(5) 117.88(5) yes . . . Os(8) Os(9) Ag(6) 90.02(5) yes . . . Os(8) Os(9) Ag(7) 146.97(7) yes . . . Os(8) Os(9) C(31) 143.5(12) yes . . . Os(8) Os(9) C(32) 91.2(6) yes . . . Os(8) Os(9) C(33) 88.7(8) yes . . . Os(10) Os(9) Ag(3) 113.11(6) yes . . . Os(10) Os(9) Ag(5) 153.74(7) yes . . . Os(10) Os(9) Ag(6) 141.30(5) yes . . . Os(10) Os(9) Ag(7) 140.72(6) yes . . . Os(10) Os(9) C(31) 84.7(12) yes . . . Os(10) Os(9) C(32) 91.4(9) yes . . . Os(10) Os(9) C(33) 91.1(10) yes . . . Ag(3) Os(9) Ag(5) 58.62(6) yes . . . Ag(3) Os(9) Ag(6) 57.39(6) yes . . . Ag(3) Os(9) Ag(7) 105.53(8) yes . . . Ag(3) Os(9) C(31) 148.7(10) yes . . . Ag(3) Os(9) C(32) 66.9(7) yes . . . Ag(3) Os(9) C(33) 110.4(9) yes . . . Ag(5) Os(9) Ag(6) 58.94(6) yes . . . Ag(5) Os(9) Ag(7) 57.90(6) yes . . . Ag(5) Os(9) C(31) 93.8(11) yes . . . Ag(5) Os(9) C(32) 62.3(9) yes . . . Ag(5) Os(9) C(33) 115.2(10) yes . . . Ag(6) Os(9) Ag(7) 58.93(6) yes . . . Ag(6) Os(9) C(31) 123.5(13) yes . . . Ag(6) Os(9) C(32) 113.3(9) yes . . . Ag(6) Os(9) C(33) 63.7(10) yes . . . Ag(7) Os(9) C(31) 64.7(13) yes . . . Ag(7) Os(9) C(32) 110.4(7) yes . . . Ag(7) Os(9) C(33) 68.4(9) yes . . . C(31) Os(9) C(32) 88.0(12) yes . . . C(31) Os(9) C(33) 93.9(13) yes . . . C(32) Os(9) C(33) 176.9(13) yes . . . Os(8) Os(10) Os(9) 63.02(4) yes . . . Os(8) Os(10) C(34) 88.7(8) yes . . . Os(8) Os(10) C(35) 98.6(9) yes . . . Os(8) Os(10) C(36) 91.0(11) yes . . . Os(8) Os(10) C(37) 164.6(12) yes . . . Os(9) Os(10) C(34) 90.2(10) yes . . . Os(9) Os(10) C(35) 161.6(10) yes . . . Os(9) Os(10) C(36) 89.0(12) yes . . . Os(9) Os(10) C(37) 101.9(12) yes . . . C(34) Os(10) C(35) 90.6(14) yes . . . C(34) Os(10) C(36) 179.2(14) yes . . . C(34) Os(10) C(37) 87.9(14) yes . . . C(35) Os(10) C(36) 90.2(15) yes . . . C(35) Os(10) C(37) 96.5(16) yes . . . C(36) Os(10) C(37) 92.1(15) yes . . . Os(12) Os(11) Os(13) 59.61(4) yes . . . Os(12) Os(11) Ag(7) 90.58(6) yes . . . Os(12) Os(11) Ag(8) 60.16(5) yes . . . Os(12) Os(11) Ag(9) 137.57(6) yes . . . Os(12) Os(11) C(38) 93.6(7) yes . . . Os(12) Os(11) C(39) 147.2(8) yes . . . Os(12) Os(11) C(40) 94.6(9) yes . . . Os(13) Os(11) Ag(7) 141.23(7) yes . . . Os(13) Os(11) Ag(8) 115.85(5) yes . . . Os(13) Os(11) Ag(9) 159.62(7) yes . . . Os(13) Os(11) C(38) 96.2(7) yes . . . Os(13) Os(11) C(39) 87.6(8) yes . . . Os(13) Os(11) C(40) 94.5(9) yes . . . Ag(7) Os(11) Ag(8) 55.93(6) yes . . . Ag(7) Os(11) Ag(9) 58.57(7) yes . . . Ag(7) Os(11) C(38) 110.9(8) yes . . . Ag(7) Os(11) C(39) 119.4(8) yes . . . Ag(7) Os(11) C(40) 61.4(10) yes . . . Ag(8) Os(11) Ag(9) 77.82(6) yes . . . Ag(8) Os(11) C(38) 67.7(9) yes . . . Ag(8) Os(11) C(39) 147.0(9) yes . . . Ag(8) Os(11) C(40) 110.2(10) yes . . . Ag(9) Os(11) C(38) 74.4(7) yes . . . Ag(9) Os(11) C(39) 74.2(8) yes . . . Ag(9) Os(11) C(40) 94.5(8) yes . . . C(38) Os(11) C(39) 88.0(13) yes . . . C(38) Os(11) C(40) 168.9(11) yes . . . C(39) Os(11) C(40) 89.3(15) yes . . . Os(11) Os(12) Os(13) 58.00(3) yes . . . Os(11) Os(12) Ag(8) 58.25(5) yes . . . Os(11) Os(12) C(41) 86.8(8) yes . . . Os(11) Os(12) C(42) 143.8(14) yes . . . Os(11) Os(12) C(43) 120.2(10) yes . . . Os(11) Os(12) C(44) 82.7(11) yes . . . Os(13) Os(12) Ag(8) 112.58(6) yes . . . Os(13) Os(12) C(41) 87.9(10) yes . . . Os(13) Os(12) C(42) 85.8(14) yes . . . Os(13) Os(12) C(43) 177.1(12) yes . . . Os(13) Os(12) C(44) 87.9(13) yes . . . Ag(8) Os(12) C(41) 69.0(9) yes . . . Ag(8) Os(12) C(42) 154.1(13) yes . . . Ag(8) Os(12) C(43) 66.6(11) yes . . . Ag(8) Os(12) C(44) 103.7(11) yes . . . C(41) Os(12) C(42) 94.7(18) yes . . . C(41) Os(12) C(43) 94.2(18) yes . . . C(41) Os(12) C(44) 169.4(14) yes . . . C(42) Os(12) C(43) 95.9(17) yes . . . C(42) Os(12) C(44) 94.7(19) yes . . . C(43) Os(12) C(44) 90(2) yes . . . Os(11) Os(13) Os(12) 62.38(3) yes . . . Os(11) Os(13) C(45) 102.0(9) yes . . . Os(11) Os(13) C(46) 88.0(10) yes . . . Os(11) Os(13) C(47) 87.6(9) yes . . . Os(11) Os(13) C(48) 159.4(14) yes . . . Os(12) Os(13) C(45) 164.4(9) yes . . . Os(12) Os(13) C(46) 91.6(11) yes . . . Os(12) Os(13) C(47) 89.9(10) yes . . . Os(12) Os(13) C(48) 97.4(14) yes . . . C(45) Os(13) C(46) 88.8(17) yes . . . C(45) Os(13) C(47) 88.1(16) yes . . . C(45) Os(13) C(48) 98.2(17) yes . . . C(46) Os(13) C(47) 174.1(13) yes . . . C(46) Os(13) C(48) 88.3(18) yes . . . C(47) Os(13) C(48) 97.2(17) yes . . . Os(3) Ag(1) Os(4) 165.60(7) yes . . . Os(3) Ag(1) Ag(2) 62.82(6) yes . . . Os(3) Ag(1) Ag(3) 60.40(7) yes . . . Os(3) Ag(1) Ag(4) 131.57(8) yes . . . Os(3) Ag(1) Ag(6) 120.27(10) yes . . . Os(4) Ag(1) Ag(2) 131.51(8) yes . . . Os(4) Ag(1) Ag(3) 118.33(8) yes . . . Os(4) Ag(1) Ag(4) 62.54(6) yes . . . Os(4) Ag(1) Ag(6) 60.86(6) yes . . . Ag(2) Ag(1) Ag(3) 81.95(9) yes . . . Ag(2) Ag(1) Ag(4) 70.74(7) yes . . . Ag(2) Ag(1) Ag(6) 107.29(8) yes . . . Ag(3) Ag(1) Ag(4) 101.33(9) yes . . . Ag(3) Ag(1) Ag(6) 59.88(7) yes . . . Ag(4) Ag(1) Ag(6) 61.33(7) yes . . . Os(2) Ag(2) Os(3) 61.86(4) yes . . . Os(2) Ag(2) Os(7) 133.53(8) yes . . . Os(2) Ag(2) Ag(1) 95.27(7) yes . . . Os(2) Ag(2) Ag(4) 133.54(10) yes . . . Os(2) Ag(2) Ag(5) 163.34(9) yes . . . Os(3) Ag(2) Os(7) 163.77(10) yes . . . Os(3) Ag(2) Ag(1) 61.25(6) yes . . . Os(3) Ag(2) Ag(4) 116.07(7) yes . . . Os(3) Ag(2) Ag(5) 101.56(8) yes . . . Os(7) Ag(2) Ag(1) 115.44(9) yes . . . Os(7) Ag(2) Ag(4) 59.31(5) yes . . . Os(7) Ag(2) Ag(5) 62.83(6) yes . . . Ag(1) Ag(2) Ag(4) 56.24(6) yes . . . Ag(1) Ag(2) Ag(5) 76.45(7) yes . . . Ag(4) Ag(2) Ag(5) 52.98(7) yes . . . Os(3) Ag(3) Os(8) 133.73(7) yes . . . Os(3) Ag(3) Os(9) 160.28(7) yes . . . Os(3) Ag(3) Ag(1) 60.90(7) yes . . . Os(3) Ag(3) Ag(5) 102.46(8) yes . . . Os(3) Ag(3) Ag(6) 121.99(10) yes . . . Os(8) Ag(3) Os(9) 61.44(5) yes . . . Os(8) Ag(3) Ag(1) 139.42(8) yes . . . Os(8) Ag(3) Ag(5) 121.83(8) yes . . . Os(8) Ag(3) Ag(6) 93.19(7) yes . . . Os(9) Ag(3) Ag(1) 118.18(9) yes . . . Os(9) Ag(3) Ag(5) 60.47(6) yes . . . Os(9) Ag(3) Ag(6) 60.54(6) yes . . . Ag(1) Ag(3) Ag(5) 74.70(8) yes . . . Ag(1) Ag(3) Ag(6) 61.11(8) yes . . . Ag(5) Ag(3) Ag(6) 60.64(7) yes . . . Os(4) Ag(4) Os(7) 164.16(8) yes . . . Os(4) Ag(4) Ag(1) 60.07(5) yes . . . Os(4) Ag(4) Ag(2) 111.91(7) yes . . . Os(4) Ag(4) Ag(5) 118.91(8) yes . . . Os(4) Ag(4) Ag(6) 59.66(5) yes . . . Os(4) Ag(4) Ag(8) 138.59(9) yes . . . Os(4) Ag(4) Ag(9) 61.34(5) yes . . . Os(7) Ag(4) Ag(1) 107.07(8) yes . . . Os(7) Ag(4) Ag(2) 54.14(5) yes . . . Os(7) Ag(4) Ag(5) 62.38(6) yes . . . Os(7) Ag(4) Ag(6) 124.17(10) yes . . . Os(7) Ag(4) Ag(8) 57.25(5) yes . . . Os(7) Ag(4) Ag(9) 134.47(8) yes . . . Ag(1) Ag(4) Ag(2) 53.02(6) yes . . . Ag(1) Ag(4) Ag(5) 77.19(9) yes . . . Ag(1) Ag(4) Ag(6) 60.09(7) yes . . . Ag(1) Ag(4) Ag(8) 145.67(12) yes . . . Ag(1) Ag(4) Ag(9) 109.60(7) yes . . . Ag(2) Ag(4) Ag(5) 57.47(8) yes . . . Ag(2) Ag(4) Ag(6) 94.64(8) yes . . . Ag(2) Ag(4) Ag(8) 105.62(9) yes . . . Ag(2) Ag(4) Ag(9) 152.66(11) yes . . . Ag(5) Ag(4) Ag(6) 61.79(7) yes . . . Ag(5) Ag(4) Ag(8) 68.49(8) yes . . . Ag(5) Ag(4) Ag(9) 100.82(10) yes . . . Ag(6) Ag(4) Ag(8) 101.25(9) yes . . . Ag(6) Ag(4) Ag(9) 58.55(7) yes . . . Ag(8) Ag(4) Ag(9) 77.29(7) yes . . . Os(7) Ag(5) Os(9) 163.97(8) yes . . . Os(7) Ag(5) Ag(2) 57.72(6) yes . . . Os(7) Ag(5) Ag(3) 135.11(9) yes . . . Os(7) Ag(5) Ag(4) 63.30(7) yes . . . Os(7) Ag(5) Ag(6) 125.31(10) yes . . . Os(7) Ag(5) Ag(7) 107.93(9) yes . . . Os(7) Ag(5) Ag(8) 54.65(5) yes . . . Os(9) Ag(5) Ag(2) 138.20(8) yes . . . Os(9) Ag(5) Ag(3) 60.90(6) yes . . . Os(9) Ag(5) Ag(4) 119.53(8) yes . . . Os(9) Ag(5) Ag(6) 60.00(6) yes . . . Os(9) Ag(5) Ag(7) 59.96(7) yes . . . Os(9) Ag(5) Ag(8) 111.94(8) yes . . . Ag(2) Ag(5) Ag(3) 77.44(7) yes . . . Ag(2) Ag(5) Ag(4) 69.55(9) yes . . . Ag(2) Ag(5) Ag(6) 102.07(8) yes . . . Ag(2) Ag(5) Ag(7) 147.18(13) yes . . . Ag(2) Ag(5) Ag(8) 106.79(9) yes . . . Ag(3) Ag(5) Ag(4) 101.18(9) yes . . . Ag(3) Ag(5) Ag(6) 58.48(6) yes . . . Ag(3) Ag(5) Ag(7) 109.03(8) yes . . . Ag(3) Ag(5) Ag(8) 153.25(10) yes . . . Ag(4) Ag(5) Ag(6) 62.01(7) yes . . . Ag(4) Ag(5) Ag(7) 77.64(9) yes . . . Ag(4) Ag(5) Ag(8) 58.15(8) yes . . . Ag(6) Ag(5) Ag(7) 59.99(6) yes . . . Ag(6) Ag(5) Ag(8) 95.13(8) yes . . . Ag(7) Ag(5) Ag(8) 53.35(7) yes . . . Os(4) Ag(6) Os(9) 176.29(7) yes . . . Os(4) Ag(6) Ag(1) 60.19(6) yes . . . Os(4) Ag(6) Ag(3) 116.86(8) yes . . . Os(4) Ag(6) Ag(4) 61.38(6) yes . . . Os(4) Ag(6) Ag(5) 115.24(8) yes . . . Os(4) Ag(6) Ag(7) 118.38(9) yes . . . Os(4) Ag(6) Ag(9) 62.67(6) yes . . . Os(9) Ag(6) Ag(1) 117.65(8) yes . . . Os(9) Ag(6) Ag(3) 62.07(7) yes . . . Os(9) Ag(6) Ag(4) 115.00(7) yes . . . Os(9) Ag(6) Ag(5) 61.06(6) yes . . . Os(9) Ag(6) Ag(7) 59.99(7) yes . . . Os(9) Ag(6) Ag(9) 116.80(7) yes . . . Ag(1) Ag(6) Ag(3) 59.01(8) yes . . . Ag(1) Ag(6) Ag(4) 58.58(7) yes . . . Ag(1) Ag(6) Ag(5) 73.92(7) yes . . . Ag(1) Ag(6) Ag(7) 126.73(8) yes . . . Ag(1) Ag(6) Ag(9) 110.10(10) yes . . . Ag(3) Ag(6) Ag(4) 98.80(8) yes . . . Ag(3) Ag(6) Ag(5) 60.88(6) yes . . . Ag(3) Ag(6) Ag(7) 110.16(9) yes . . . Ag(3) Ag(6) Ag(9) 157.86(8) yes . . . Ag(4) Ag(6) Ag(5) 56.20(7) yes . . . Ag(4) Ag(6) Ag(7) 74.47(7) yes . . . Ag(4) Ag(6) Ag(9) 60.66(7) yes . . . Ag(5) Ag(6) Ag(7) 58.94(6) yes . . . Ag(5) Ag(6) Ag(9) 98.40(7) yes . . . Ag(7) Ag(6) Ag(9) 58.81(7) yes . . . Os(9) Ag(7) Os(11) 167.50(9) yes . . . Os(9) Ag(7) Ag(5) 62.14(7) yes . . . Os(9) Ag(7) Ag(6) 61.08(6) yes . . . Os(9) Ag(7) Ag(8) 129.75(9) yes . . . Os(9) Ag(7) Ag(9) 119.06(7) yes . . . Os(11) Ag(7) Ag(5) 130.16(10) yes . . . Os(11) Ag(7) Ag(6) 120.32(10) yes . . . Os(11) Ag(7) Ag(8) 62.64(7) yes . . . Os(11) Ag(7) Ag(9) 60.28(7) yes . . . Ag(5) Ag(7) Ag(6) 61.07(6) yes . . . Ag(5) Ag(7) Ag(8) 69.61(8) yes . . . Ag(5) Ag(7) Ag(9) 100.75(10) yes . . . Ag(6) Ag(7) Ag(8) 106.83(10) yes . . . Ag(6) Ag(7) Ag(9) 60.08(7) yes . . . Ag(8) Ag(7) Ag(9) 82.00(10) yes . . . Os(7) Ag(8) Os(11) 163.82(10) yes . . . Os(7) Ag(8) Os(12) 133.44(7) yes . . . Os(7) Ag(8) Ag(4) 63.38(6) yes . . . Os(7) Ag(8) Ag(5) 59.30(6) yes . . . Os(7) Ag(8) Ag(7) 116.26(9) yes . . . Os(11) Ag(8) Os(12) 61.59(5) yes . . . Os(11) Ag(8) Ag(4) 101.27(8) yes . . . Os(11) Ag(8) Ag(5) 116.91(7) yes . . . Os(11) Ag(8) Ag(7) 61.43(6) yes . . . Os(12) Ag(8) Ag(4) 162.76(10) yes . . . Os(12) Ag(8) Ag(5) 133.90(11) yes . . . Os(12) Ag(8) Ag(7) 94.76(8) yes . . . Ag(4) Ag(8) Ag(5) 53.36(7) yes . . . Ag(4) Ag(8) Ag(7) 77.01(7) yes . . . Ag(5) Ag(8) Ag(7) 57.04(7) yes . . . Os(4) Ag(9) Os(6) 62.32(4) yes . . . Os(4) Ag(9) Os(11) 160.56(8) yes . . . Os(4) Ag(9) Ag(4) 60.56(6) yes . . . Os(4) Ag(9) Ag(6) 60.08(6) yes . . . Os(4) Ag(9) Ag(7) 118.11(8) yes . . . Os(6) Ag(9) Os(11) 133.79(8) yes . . . Os(6) Ag(9) Ag(4) 122.87(8) yes . . . Os(6) Ag(9) Ag(6) 90.27(6) yes . . . Os(6) Ag(9) Ag(7) 134.41(9) yes . . . Os(11) Ag(9) Ag(4) 102.47(6) yes . . . Os(11) Ag(9) Ag(6) 122.22(9) yes . . . Os(11) Ag(9) Ag(7) 61.15(6) yes . . . Ag(4) Ag(9) Ag(6) 60.79(7) yes . . . Ag(4) Ag(9) Ag(7) 75.52(8) yes . . . Ag(6) Ag(9) Ag(7) 61.11(7) yes . . . N(1) P(1) C(49) 107.9(16) yes . . . N(1) P(1) C(55) 111.7(17) yes . . . N(1) P(1) C(61) 113.9(17) yes . . . C(49) P(1) C(55) 108.1(18) yes . . . C(49) P(1) C(61) 105.4(17) yes . . . C(55) P(1) C(61) 109.5(16) yes . . . N(1) P(2) C(67) 116.0(18) yes . . . N(1) P(2) C(73) 106.5(19) yes . . . N(1) P(2) C(79) 110(2) yes . . . C(67) P(2) C(73) 108(2) yes . . . C(67) P(2) C(79) 108(2) yes . . . C(73) P(2) C(79) 107.7(17) yes . . . P(1) N(1) P(2) 137(2) yes . . . Os(1) C(1) O(1) 176(3) yes . . . Os(1) C(2) O(2) 172(2) yes . . . Os(1) C(3) O(3) 171(3) yes . . . Os(1) C(4) O(4) 175(2) yes . . . Os(2) C(5) O(5) 180(3) yes . . . Os(2) C(6) O(6) 179(2) yes . . . Os(2) C(7) O(7) 174(3) yes . . . Os(2) C(8) O(8) 167(2) yes . . . Os(3) C(9) O(9) 175(2) yes . . . Os(3) C(10) O(10) 178(2) yes . . . Os(3) C(11) O(11) 176(2) yes . . . Os(4) C(12) O(12) 176.4(16) yes . . . Os(4) C(13) O(13) 173(2) yes . . . Os(4) C(14) O(14) 177(2) yes . . . Os(5) C(15) O(15) 172(2) yes . . . Os(5) C(16) O(16) 175.4(18) yes . . . Os(5) C(17) O(17) 177(3) yes . . . Os(5) C(18) O(18) 177(2) yes . . . Os(6) C(19) O(19) 175(3) yes . . . Os(6) C(20) O(20) 174(3) yes . . . Os(6) C(21) O(21) 179(2) yes . . . Os(6) C(22) O(22) 166(2) yes . . . Os(7) C(23) O(23) 175(2) yes . . . Os(7) C(24) O(24) 175(3) yes . . . Os(7) C(25) O(25) 170(3) yes . . . Os(7) C(26) O(26) 170(3) yes . . . Os(8) C(27) O(27) 172(3) yes . . . Os(8) C(28) O(28) 177(3) yes . . . Os(8) C(29) O(29) 174(2) yes . . . Os(8) C(30) O(30) 171(3) yes . . . Os(9) C(31) O(31) 175(3) yes . . . Os(9) C(32) O(32) 174(2) yes . . . Os(9) C(33) O(33) 180(2) yes . . . Os(10) C(34) O(34) 174(2) yes . . . Os(10) C(35) O(35) 176(3) yes . . . Os(10) C(36) O(36) 173(2) yes . . . Os(10) C(37) O(37) 179(3) yes . . . Os(11) C(38) O(38) 177(2) yes . . . Os(11) C(39) O(39) 177(2) yes . . . Os(11) C(40) O(40) 175(3) yes . . . Os(12) C(41) O(41) 179(2) yes . . . Os(12) C(42) O(42) 173(4) yes . . . Os(12) C(43) O(43) 170(3) yes . . . Os(12) C(44) O(44) 177(3) yes . . . Os(13) C(45) O(45) 177(3) yes . . . Os(13) C(46) O(46) 175(3) yes . . . Os(13) C(47) O(47) 175(3) yes . . . Os(13) C(48) O(48) 172(3) yes . . . P(1) C(49) C(50) 120(2) yes . . . P(1) C(49) C(54) 119(2) yes . . . C(50) C(49) C(54) 121(3) yes . . . C(49) C(50) C(51) 116(3) yes . . . C(49) C(50) H(1) 122.0 yes . . . C(51) C(50) H(1) 122.0 yes . . . C(50) C(51) C(52) 120(4) yes . . . C(50) C(51) H(2) 119.8 yes . . . C(52) C(51) H(2) 119.8 yes . . . C(51) C(52) C(53) 124(5) yes . . . C(51) C(52) H(3) 118.2 yes . . . C(53) C(52) H(3) 118.2 yes . . . C(52) C(53) C(54) 118(4) yes . . . C(52) C(53) H(4) 120.8 yes . . . C(54) C(53) H(4) 120.8 yes . . . C(49) C(54) C(53) 120(3) yes . . . C(49) C(54) H(5) 119.9 yes . . . C(53) C(54) H(5) 119.9 yes . . . P(1) C(55) C(56) 119(3) yes . . . P(1) C(55) C(60) 122(2) yes . . . C(56) C(55) C(60) 119(3) yes . . . C(55) C(56) C(57) 121(4) yes . . . C(55) C(56) H(6) 119.6 yes . . . C(57) C(56) H(6) 119.6 yes . . . C(56) C(57) C(58) 121(4) yes . . . C(56) C(57) H(7) 119.7 yes . . . C(58) C(57) H(7) 119.7 yes . . . C(57) C(58) C(59) 117(4) yes . . . C(57) C(58) H(8) 121.4 yes . . . C(59) C(58) H(8) 121.4 yes . . . C(58) C(59) C(60) 123(4) yes . . . C(58) C(59) H(9) 118.6 yes . . . C(60) C(59) H(9) 118.6 yes . . . C(55) C(60) C(59) 118(3) yes . . . C(55) C(60) H(10) 121.0 yes . . . C(59) C(60) H(10) 121.0 yes . . . P(1) C(61) C(62) 122(2) yes . . . P(1) C(61) C(66) 122(2) yes . . . C(62) C(61) C(66) 115(3) yes . . . C(61) C(62) C(63) 125(4) yes . . . C(61) C(62) H(11) 117.7 yes . . . C(63) C(62) H(11) 117.7 yes . . . C(62) C(63) C(64) 119(3) yes . . . C(62) C(63) H(12) 120.3 yes . . . C(64) C(63) H(12) 120.3 yes . . . C(63) C(64) C(65) 120(4) yes . . . C(63) C(64) H(13) 119.9 yes . . . C(65) C(64) H(13) 119.9 yes . . . C(64) C(65) C(66) 119(4) yes . . . C(64) C(65) H(14) 120.5 yes . . . C(66) C(65) H(14) 120.5 yes . . . C(61) C(66) C(65) 121(3) yes . . . C(61) C(66) H(15) 119.6 yes . . . C(65) C(66) H(15) 119.6 yes . . . P(2) C(67) C(68) 121(3) yes . . . P(2) C(67) C(72) 121(3) yes . . . C(68) C(67) C(72) 118(4) yes . . . C(67) C(68) C(69) 115(4) yes . . . C(67) C(68) H(16) 122.4 yes . . . C(69) C(68) H(16) 122.4 yes . . . C(68) C(69) C(70) 128(5) yes . . . C(68) C(69) H(17) 116.0 yes . . . C(70) C(69) H(17) 116.0 yes . . . C(69) C(70) C(71) 115(6) yes . . . C(69) C(70) H(18) 122.6 yes . . . C(71) C(70) H(18) 122.6 yes . . . C(70) C(71) C(72) 124(4) yes . . . C(70) C(71) H(19) 117.9 yes . . . C(72) C(71) H(19) 117.9 yes . . . C(67) C(72) C(71) 119(4) yes . . . C(67) C(72) H(20) 120.7 yes . . . C(71) C(72) H(20) 120.7 yes . . . P(2) C(73) C(74) 115(3) yes . . . P(2) C(73) C(78) 118(3) yes . . . C(74) C(73) C(78) 126(3) yes . . . C(73) C(74) C(75) 118(4) yes . . . C(73) C(74) H(21) 121.2 yes . . . C(75) C(74) H(21) 121.2 yes . . . C(74) C(75) C(76) 117(5) yes . . . C(74) C(75) H(22) 121.5 yes . . . C(76) C(75) H(22) 121.5 yes . . . C(75) C(76) C(77) 126(5) yes . . . C(75) C(76) H(23) 117.0 yes . . . C(77) C(76) H(23) 117.0 yes . . . C(76) C(77) C(78) 118(5) yes . . . C(76) C(77) H(24) 121.0 yes . . . C(78) C(77) H(24) 121.0 yes . . . C(73) C(78) C(77) 114(4) yes . . . C(73) C(78) H(25) 123.0 yes . . . C(77) C(78) H(25) 123.0 yes . . . P(2) C(79) C(80) 123(3) yes . . . P(2) C(79) C(84) 122(3) yes . . . C(80) C(79) C(84) 116(4) yes . . . C(79) C(80) C(81) 118(5) yes . . . C(79) C(80) H(26) 121.2 yes . . . C(81) C(80) H(26) 121.2 yes . . . C(80) C(81) C(82) 127(7) yes . . . C(80) C(81) H(27) 116.6 yes . . . C(82) C(81) H(27) 116.6 yes . . . C(81) C(82) C(83) 119(7) yes . . . C(81) C(82) H(28) 120.3 yes . . . C(83) C(82) H(28) 120.3 yes . . . C(82) C(83) C(84) 120(7) yes . . . C(82) C(83) H(29) 120.0 yes . . . C(84) C(83) H(29) 120.0 yes . . . C(79) C(84) C(83) 118(6) yes . . . C(79) C(84) H(30) 121.0 yes . . . C(83) C(84) H(30) 121.0 yes . . . Cl(1) C(85) Cl(2) 116.6 yes . . . Cl(1) C(85) H(31) 107.7 yes . . . Cl(1) C(85) H(32) 107.7 yes . . . Cl(2) C(85) H(31) 107.7 yes . . . Cl(2) C(85) H(32) 107.7 yes . . . H(31) C(85) H(32) 109.5 yes . . . #============================================================================== # start Validation Reply Form _vrf_ABSTM02__wt1199wreprocess ; PROBLEM: The ratio of expected to reported Tmax/Tmin(RR) is > 2.00 RESPONSE: Absorption correction of the structure has been performed by multi-scan, however, it is not as satisfactory as other correction methods. ; _vrf_PLAT060__wt1199wreprocess ; PROBLEM: Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 2.40 RESPONSE: as explained above. ; _vrf_PLAT201__wt1199wreprocess ; PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 85 RESPONSE: Attempts to refine the C atoms in the main residue(s) anisotropically were failed. Thus, all the carbons were refined isotropically only. ; _vrf_PLAT306__wt1199wreprocess ; PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O49 RESPONSE: Due to the high thermal motion of the O49 & O50 atoms, H-atoms on these two atoms cannot be located from difference Fourier map, and thus not placed. ; _vrf_PLAT430__wt1199wreprocess ; PROBLEM: Short Inter D...A Contact O10 .. O15 .. 2.87 Ang. RESPONSE: ??? ; _vrf_PLAT602__wt1199wreprocess ; PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! RESPONSE: Since the data collection was not done at low temperature, and the crystal lattice contain a fair percentage of solvent molecules which, unfortunately, could not be successfully modelled due to their high thermal lability. ; _vrf_PLAT161__wt1199wreprocess ; PROBLEM: Missing or Zero su (esd) on x-coordinate for ... CL1 RESPONSE: Attempts to refine the solvates resulted in high shift/error. Thus, the solvates molecules were fixed and not refined, there is no s.u. on coordinates. ; # end Validation Reply Form # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== #============================================================================== data__compound-2 _database_code_depnum_ccdc_archive 'CCDC 644531' # wt1405w--Bing086 # CCDC644531 #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C67 H32 Ag9 Cl2 N O32 Os9 P2 ' _chemical_formula_moiety 'C30 Ag9 O32 Os9 , C36 H30 N P2, C H2 Cl2 ' _chemical_formula_weight 4178.44 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 14.587(2) _cell_length_b 18.744(3) _cell_length_c 19.042(3) _cell_angle_alpha 63.828(3) _cell_angle_beta 69.540(3) _cell_angle_gamma 85.295(3) _cell_volume 4361.8(12) _cell_formula_units_Z 2 _cell_measurement_reflns_used 29116 _cell_measurement_theta_min 1.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 301(1) #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 3.181 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3736.00 _exptl_absorpt_coefficient_mu 15.176 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.159 _exptl_absorpt_correction_T_max 0.219 _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Bruker SMART CCD Detector' _diffrn_measurement_method '\w & \f scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 29116 _diffrn_reflns_av_R_equivalents 0.070 _diffrn_reflns_theta_max 27.55 _diffrn_measured_fraction_theta_max 0.938 _diffrn_reflns_theta_full 27.55 _diffrn_measured_fraction_theta_full 0.938 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 24 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 18858 _reflns_number_gt 10804 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0664 _refine_ls_wR_factor_ref 0.1019 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 10869 _refine_ls_number_parameters 636 _refine_ls_goodness_of_fit_ref 1.017 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0020Fo^2^ + \s(Fo^2^) + 0.08]' _refine_ls_shift/su_max 0.0006 _refine_diff_density_max 5.83 _refine_diff_density_min -3.55 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Os Os -1.216 7.603 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Ag Ag -0.897 1.101 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Os(1) Os -0.22049(10) 0.18241(8) 0.05657(10) 0.0426(4) Uani 1.00 1 d . . . Os(2) Os -0.26178(10) 0.27539(8) 0.14750(10) 0.0421(3) Uani 1.00 1 d . . . Os(3) Os -0.30991(9) 0.10695(9) 0.23454(10) 0.0437(4) Uani 1.00 1 d . . . Os(4) Os 0.13566(9) 0.31315(8) -0.01011(8) 0.0368(3) Uani 1.00 1 d . . . Os(5) Os 0.02555(9) -0.03345(7) 0.18294(8) 0.0311(3) Uani 1.00 1 d . . . Os(6) Os -0.04506(9) 0.17027(8) 0.35117(8) 0.0315(3) Uani 1.00 1 d . . . Os(7) Os 0.30128(9) 0.03300(8) 0.28731(8) 0.0367(3) Uani 1.00 1 d . . . Os(8) Os 0.38717(9) 0.09735(8) 0.11065(8) 0.0385(3) Uani 1.00 1 d . . . Os(9) Os 0.35254(9) 0.20092(8) 0.18937(8) 0.0376(3) Uani 1.00 1 d . . . Ag(1) Ag -0.06518(18) 0.25678(16) 0.06319(17) 0.0417(7) Uani 1.00 1 d . . . Ag(2) Ag -0.11966(17) 0.07520(15) 0.15852(17) 0.0397(6) Uani 1.00 1 d . . . Ag(3) Ag -0.16384(17) 0.17977(16) 0.25718(17) 0.0413(7) Uani 1.00 1 d . . . Ag(4) Ag -0.00883(17) 0.07256(14) 0.26208(14) 0.0332(6) Uani 1.00 1 d . . . Ag(5) Ag 0.08102(17) 0.13939(14) 0.08888(15) 0.0332(6) Uani 1.00 1 d . . . Ag(6) Ag 0.04670(17) 0.23602(14) 0.17074(15) 0.0336(6) Uani 1.00 1 d . . . Ag(7) Ag 0.24912(17) 0.21326(15) 0.08429(16) 0.0376(6) Uani 1.00 1 d . . . Ag(8) Ag 0.18870(17) 0.02964(15) 0.19211(15) 0.0377(6) Uani 1.00 1 d . . . Ag(9) Ag 0.15256(17) 0.14079(16) 0.27941(16) 0.0386(6) Uani 1.00 1 d . . . Cl(1) Cl 0.6929(18) 0.7677(15) 0.4492(18) 0.177(11) Uani 1.00 1 d . . . Cl(2) Cl 0.5321(18) 0.8664(15) 0.4353(14) 0.167(10) Uani 1.00 1 d . . . P(1) P 0.2456(6) 0.4951(5) 0.4471(5) 0.041(2) Uani 1.00 1 d . . . P(2) P 0.4551(6) 0.5229(5) 0.3366(5) 0.043(2) Uani 1.00 1 d . . . O(1) O -0.028(2) 0.1593(16) -0.0574(17) 0.062(6) Uiso 1.00 1 d . . . O(2) O -0.315(2) 0.059(2) 0.031(2) 0.094(10) Uiso 1.00 1 d . . . O(3) O -0.226(3) 0.317(2) -0.107(2) 0.116(13) Uiso 1.00 1 d . . . O(4) O -0.291(2) 0.426(2) 0.008(2) 0.100(11) Uiso 1.00 1 d . . . O(5) O -0.410(2) 0.289(2) 0.304(2) 0.103(11) Uiso 1.00 1 d . . . O(6) O -0.130(2) 0.3921(19) 0.1474(18) 0.075(8) Uiso 1.00 1 d . . . O(7) O -0.238(2) -0.0172(19) 0.3680(19) 0.077(8) Uiso 1.00 1 d . . . O(8) O -0.408(2) -0.027(2) 0.227(2) 0.094(10) Uiso 1.00 1 d . . . O(9) O -0.481(2) 0.106(2) 0.382(2) 0.105(11) Uiso 1.00 1 d . . . O(10) O 0.038(2) 0.419(2) -0.134(2) 0.104(11) Uiso 1.00 1 d . . . O(11) O 0.088(2) 0.427(2) 0.0731(19) 0.081(9) Uiso 1.00 1 d . . . O(12) O 0.345(2) 0.391(2) -0.085(2) 0.097(10) Uiso 1.00 1 d . . . O(13) O 0.1899(18) 0.2131(15) -0.1099(16) 0.057(6) Uiso 1.00 1 d . . . O(14) O -0.1574(19) -0.1134(16) 0.1958(16) 0.060(6) Uiso 1.00 1 d . . . O(15) O 0.1074(19) 0.0288(16) -0.0076(16) 0.061(6) Uiso 1.00 1 d . . . O(16) O 0.172(2) -0.158(2) 0.188(2) 0.085(9) Uiso 1.00 1 d . . . O(17) O -0.0587(19) -0.1170(16) 0.3726(17) 0.061(6) Uiso 1.00 1 d . . . O(18) O -0.0268(19) 0.3534(16) 0.2620(16) 0.061(6) Uiso 1.00 1 d . . . O(19) O 0.0798(18) 0.1932(15) 0.4415(15) 0.056(6) Uiso 1.00 1 d . . . O(20) O -0.0861(19) -0.0110(16) 0.4648(16) 0.059(6) Uiso 1.00 1 d . . . O(21) O -0.252(2) 0.177(2) 0.463(2) 0.085(9) Uiso 1.00 1 d . . . O(22) O 0.1065(18) -0.0671(15) 0.4044(15) 0.056(6) Uiso 1.00 1 d . . . O(23) O 0.386(2) -0.126(2) 0.316(2) 0.087(9) Uiso 1.00 1 d . . . O(24) O 0.318(2) 0.034(2) 0.443(2) 0.093(10) Uiso 1.00 1 d . . . O(25) O 0.3059(18) 0.0904(15) -0.0130(16) 0.057(6) Uiso 1.00 1 d . . . O(26) O 0.554(2) 0.2067(17) -0.0385(17) 0.068(7) Uiso 1.00 1 d . . . O(27) O 0.474(2) -0.057(2) 0.115(2) 0.082(9) Uiso 1.00 1 d . . . O(28) O 0.228(2) 0.3423(18) 0.1658(17) 0.069(7) Uiso 1.00 1 d . . . O(29) O 0.368(2) 0.227(2) 0.335(2) 0.102(11) Uiso 1.00 1 d . . . O(30) O 0.523(2) 0.3207(19) 0.0528(19) 0.076(8) Uiso 1.00 1 d . . . O(31) O -0.3459(16) 0.1965(13) 0.1414(13) 0.043(5) Uiso 1.00 1 d . . . O(32) O 0.4287(16) 0.1030(14) 0.2004(14) 0.046(5) Uiso 1.00 1 d . . . N(1) N 0.362(2) 0.4985(18) 0.4168(15) 0.047(8) Uani 1.00 1 d . . . C(1) C -0.096(2) 0.165(2) -0.013(2) 0.055(9) Uiso 1.00 1 d . . . C(2) C -0.278(3) 0.106(2) 0.045(2) 0.063(10) Uiso 1.00 1 d . . . C(3) C -0.229(3) 0.267(2) -0.040(2) 0.068(11) Uiso 1.00 1 d . . . C(4) C -0.280(2) 0.363(2) 0.060(2) 0.059(9) Uiso 1.00 1 d . . . C(5) C -0.358(2) 0.282(2) 0.240(2) 0.049(8) Uiso 1.00 1 d . . . C(6) C -0.173(2) 0.343(2) 0.148(2) 0.050(8) Uiso 1.00 1 d . . . C(7) C -0.262(2) 0.030(2) 0.316(2) 0.047(8) Uiso 1.00 1 d . . . C(8) C -0.370(2) 0.023(2) 0.229(2) 0.052(8) Uiso 1.00 1 d . . . C(9) C -0.412(2) 0.109(2) 0.323(2) 0.059(9) Uiso 1.00 1 d . . . C(10) C 0.069(2) 0.377(2) -0.082(2) 0.051(8) Uiso 1.00 1 d . . . C(11) C 0.100(2) 0.377(2) 0.049(2) 0.058(9) Uiso 1.00 1 d . . . C(12) C 0.269(3) 0.358(2) -0.055(2) 0.063(10) Uiso 1.00 1 d . . . C(13) C 0.167(2) 0.2474(19) -0.0670(19) 0.038(6) Uiso 1.00 1 d . . . C(14) C -0.091(2) -0.081(2) 0.190(2) 0.041(7) Uiso 1.00 1 d . . . C(15) C 0.079(2) 0.010(2) 0.065(2) 0.047(8) Uiso 1.00 1 d . . . C(16) C 0.120(2) -0.107(2) 0.184(2) 0.048(8) Uiso 1.00 1 d . . . C(17) C -0.024(2) -0.080(2) 0.302(2) 0.050(8) Uiso 1.00 1 d . . . C(18) C -0.030(2) 0.284(2) 0.290(2) 0.049(8) Uiso 1.00 1 d . . . C(19) C 0.036(2) 0.179(2) 0.408(2) 0.043(7) Uiso 1.00 1 d . . . C(20) C -0.067(2) 0.0556(19) 0.4173(19) 0.038(6) Uiso 1.00 1 d . . . C(21) C -0.175(2) 0.175(2) 0.419(2) 0.057(9) Uiso 1.00 1 d . . . C(22) C 0.179(2) -0.027(2) 0.356(2) 0.041(7) Uiso 1.00 1 d . . . C(23) C 0.358(2) -0.065(2) 0.302(2) 0.057(9) Uiso 1.00 1 d . . . C(24) C 0.313(2) 0.034(2) 0.381(2) 0.061(10) Uiso 1.00 1 d . . . C(25) C 0.331(2) 0.0920(19) 0.0380(19) 0.036(6) Uiso 1.00 1 d . . . C(26) C 0.490(2) 0.166(2) 0.018(2) 0.049(8) Uiso 1.00 1 d . . . C(27) C 0.445(2) 0.001(2) 0.115(2) 0.055(9) Uiso 1.00 1 d . . . C(28) C 0.273(2) 0.286(2) 0.173(2) 0.045(7) Uiso 1.00 1 d . . . C(29) C 0.364(2) 0.217(2) 0.277(2) 0.054(9) Uiso 1.00 1 d . . . C(30) C 0.461(2) 0.272(2) 0.101(2) 0.057(9) Uiso 1.00 1 d . . . C(31) C 0.194(2) 0.4793(19) 0.3818(19) 0.039(7) Uiso 1.00 1 d . . . C(32) C 0.138(2) 0.535(2) 0.340(2) 0.055(9) Uiso 1.00 1 d . . . C(33) C 0.100(3) 0.525(2) 0.289(2) 0.071(11) Uiso 1.00 1 d . . . C(34) C 0.132(3) 0.459(3) 0.277(3) 0.090(15) Uiso 1.00 1 d . . . C(35) C 0.181(3) 0.404(3) 0.313(3) 0.085(14) Uiso 1.00 1 d . . . C(36) C 0.215(2) 0.411(2) 0.371(2) 0.061(10) Uiso 1.00 1 d . . . C(37) C 0.194(2) 0.417(2) 0.551(2) 0.044(7) Uiso 1.00 1 d . . . C(38) C 0.108(3) 0.377(2) 0.578(2) 0.064(10) Uiso 1.00 1 d . . . C(39) C 0.064(3) 0.317(3) 0.659(3) 0.080(13) Uiso 1.00 1 d . . . C(40) C 0.107(4) 0.304(3) 0.712(3) 0.106(18) Uiso 1.00 1 d . . . C(41) C 0.202(4) 0.340(3) 0.690(3) 0.094(15) Uiso 1.00 1 d . . . C(42) C 0.241(3) 0.402(2) 0.606(2) 0.060(9) Uiso 1.00 1 d . . . C(43) C 0.200(2) 0.588(2) 0.452(2) 0.054(9) Uiso 1.00 1 d . . . C(44) C 0.121(2) 0.584(2) 0.516(2) 0.054(9) Uiso 1.00 1 d . . . C(45) C 0.081(3) 0.655(2) 0.513(2) 0.067(11) Uiso 1.00 1 d . . . C(46) C 0.127(3) 0.725(2) 0.449(2) 0.068(11) Uiso 1.00 1 d . . . C(47) C 0.206(3) 0.729(3) 0.384(3) 0.086(14) Uiso 1.00 1 d . . . C(48) C 0.247(3) 0.658(2) 0.383(2) 0.069(11) Uiso 1.00 1 d . . . C(49) C 0.440(2) 0.511(2) 0.252(2) 0.043(7) Uiso 1.00 1 d . . . C(50) C 0.388(2) 0.561(2) 0.206(2) 0.059(9) Uiso 1.00 1 d . . . C(51) C 0.375(2) 0.547(2) 0.146(2) 0.062(10) Uiso 1.00 1 d . . . C(52) C 0.418(3) 0.482(2) 0.133(2) 0.071(11) Uiso 1.00 1 d . . . C(53) C 0.469(3) 0.438(2) 0.173(2) 0.069(11) Uiso 1.00 1 d . . . C(54) C 0.482(2) 0.450(2) 0.236(2) 0.054(9) Uiso 1.00 1 d . . . C(55) C 0.550(2) 0.464(2) 0.363(2) 0.046(7) Uiso 1.00 1 d . . . C(56) C 0.531(3) 0.394(2) 0.433(2) 0.065(10) Uiso 1.00 1 d . . . C(57) C 0.615(3) 0.349(3) 0.449(3) 0.086(14) Uiso 1.00 1 d . . . C(58) C 0.708(3) 0.377(2) 0.397(2) 0.074(12) Uiso 1.00 1 d . . . C(59) C 0.727(3) 0.446(3) 0.325(3) 0.081(13) Uiso 1.00 1 d . . . C(60) C 0.650(3) 0.495(3) 0.304(3) 0.080(13) Uiso 1.00 1 d . . . C(61) C 0.500(2) 0.625(2) 0.296(2) 0.041(7) Uiso 1.00 1 d . . . C(62) C 0.524(3) 0.683(2) 0.216(2) 0.066(11) Uiso 1.00 1 d . . . C(63) C 0.557(3) 0.758(3) 0.193(3) 0.093(15) Uiso 1.00 1 d . . . C(64) C 0.573(3) 0.773(3) 0.249(3) 0.084(14) Uiso 1.00 1 d . . . C(65) C 0.547(3) 0.723(2) 0.329(3) 0.076(12) Uiso 1.00 1 d . . . C(66) C 0.513(3) 0.648(2) 0.354(2) 0.071(11) Uiso 1.00 1 d . . . C(67) C 0.615(4) 0.819(4) 0.487(4) 0.12(2) Uiso 1.00 1 d . . . H(1) H 0.1250 0.5816 0.3486 0.066 Uiso 1.00 1 c R . . H(2) H 0.0575 0.5598 0.2640 0.085 Uiso 1.00 1 c R . . H(3) H 0.1151 0.4534 0.2354 0.108 Uiso 1.00 1 c R . . H(4) H 0.1946 0.3587 0.3017 0.102 Uiso 1.00 1 c R . . H(5) H 0.2497 0.3713 0.4011 0.074 Uiso 1.00 1 c R . . H(6) H 0.0738 0.3907 0.5403 0.076 Uiso 1.00 1 c R . . H(7) H 0.0041 0.2878 0.6752 0.095 Uiso 1.00 1 c R . . H(8) H 0.0735 0.2688 0.7693 0.127 Uiso 1.00 1 c R . . H(9) H 0.2365 0.3239 0.7281 0.112 Uiso 1.00 1 c R . . H(10) H 0.3006 0.4332 0.5880 0.072 Uiso 1.00 1 c R . . H(11) H 0.0929 0.5342 0.5617 0.065 Uiso 1.00 1 c R . . H(12) H 0.0224 0.6540 0.5554 0.080 Uiso 1.00 1 c R . . H(13) H 0.1027 0.7732 0.4507 0.082 Uiso 1.00 1 c R . . H(14) H 0.2330 0.7794 0.3378 0.103 Uiso 1.00 1 c R . . H(15) H 0.3041 0.6590 0.3388 0.082 Uiso 1.00 1 c R . . H(16) H 0.3613 0.6054 0.2153 0.071 Uiso 1.00 1 c R . . H(17) H 0.3374 0.5800 0.1133 0.075 Uiso 1.00 1 c R . . H(18) H 0.4078 0.4718 0.0920 0.086 Uiso 1.00 1 c R . . H(19) H 0.4979 0.3954 0.1603 0.083 Uiso 1.00 1 c R . . H(20) H 0.5207 0.4162 0.2665 0.065 Uiso 1.00 1 c R . . H(21) H 0.4659 0.3736 0.4696 0.078 Uiso 1.00 1 c R . . H(22) H 0.6037 0.2999 0.4976 0.104 Uiso 1.00 1 c R . . H(23) H 0.7605 0.3478 0.4106 0.089 Uiso 1.00 1 c R . . H(24) H 0.7935 0.4631 0.2876 0.098 Uiso 1.00 1 c R . . H(25) H 0.6637 0.5436 0.2542 0.096 Uiso 1.00 1 c R . . H(26) H 0.5162 0.6703 0.1748 0.079 Uiso 1.00 1 c R . . H(27) H 0.5694 0.7985 0.1380 0.111 Uiso 1.00 1 c R . . H(28) H 0.6053 0.8239 0.2305 0.100 Uiso 1.00 1 c R . . H(29) H 0.5521 0.7392 0.3684 0.091 Uiso 1.00 1 c R . . H(30) H 0.4967 0.6095 0.4106 0.086 Uiso 1.00 1 c R . . H(31) H 0.5775 0.7843 0.5432 0.140 Uiso 1.00 1 c R . . H(32) H 0.6513 0.8595 0.4864 0.140 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Os(1) 0.0442(7) 0.0394(8) 0.0640(9) 0.0108(6) -0.0342(6) -0.0294(7) Os(2) 0.0372(6) 0.0381(7) 0.0673(9) 0.0117(5) -0.0291(6) -0.0304(7) Os(3) 0.0305(6) 0.0400(8) 0.0677(9) 0.0050(5) -0.0213(6) -0.0272(7) Os(4) 0.0395(6) 0.0337(7) 0.0379(7) 0.0005(5) -0.0157(5) -0.0146(5) Os(5) 0.0379(6) 0.0281(6) 0.0379(6) 0.0052(5) -0.0181(5) -0.0204(5) Os(6) 0.0333(5) 0.0341(6) 0.0353(6) 0.0043(5) -0.0122(4) -0.0223(5) Os(7) 0.0295(6) 0.0398(7) 0.0431(7) 0.0031(5) -0.0167(5) -0.0174(6) Os(8) 0.0294(6) 0.0411(7) 0.0432(7) 0.0056(5) -0.0100(5) -0.0197(6) Os(9) 0.0327(6) 0.0405(7) 0.0468(7) 0.0002(5) -0.0187(5) -0.0213(6) Ag(1) 0.0384(12) 0.0417(15) 0.0566(15) 0.0048(10) -0.0237(11) -0.0265(12) Ag(2) 0.0355(12) 0.0386(14) 0.0553(15) 0.0100(10) -0.0245(11) -0.0241(12) Ag(3) 0.0353(12) 0.0419(15) 0.0576(15) 0.0063(10) -0.0230(11) -0.0267(13) Ag(4) 0.0362(11) 0.0337(12) 0.0361(12) 0.0026(9) -0.0131(9) -0.0205(10) Ag(5) 0.0396(12) 0.0298(12) 0.0354(11) 0.0016(9) -0.0149(9) -0.0172(10) Ag(6) 0.0390(12) 0.0306(12) 0.0354(12) 0.0013(9) -0.0139(9) -0.0173(10) Ag(7) 0.0371(12) 0.0393(14) 0.0464(13) 0.0058(10) -0.0199(10) -0.0238(11) Ag(8) 0.0312(11) 0.0446(14) 0.0434(13) 0.0026(10) -0.0154(10) -0.0226(12) Ag(9) 0.0314(11) 0.0449(15) 0.0461(14) 0.0051(10) -0.0162(10) -0.0240(12) Cl(1) 0.17(2) 0.16(2) 0.24(2) 0.048(17) -0.074(19) -0.13(2) Cl(2) 0.18(2) 0.18(2) 0.158(18) -0.002(17) -0.093(16) -0.060(16) P(1) 0.048(4) 0.039(5) 0.045(4) 0.008(3) -0.016(3) -0.028(4) P(2) 0.044(4) 0.043(5) 0.047(5) 0.007(3) -0.021(3) -0.023(4) N(1) 0.059(17) 0.056(19) 0.028(13) -0.004(14) -0.016(12) -0.018(13) #============================================================================== _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction 'SAINT & CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2007)' _computing_structure_solution 'DIRDIF99-PATTY (Beurskens et al., 1999)' _computing_structure_refinement 'CRYSTALS (Carruthers et al., 1999)' _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics 'ORTEP-II (Johnson, 1976)' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Os(1) Os(2) 2.856(2) yes . . Os(1) Os(3) 2.858(2) yes . . Os(1) Ag(1) 2.822(3) yes . . Os(1) Ag(2) 2.836(3) yes . . Os(1) O(31) 2.06(2) yes . . Os(1) C(1) 1.94(3) yes . . Os(1) C(2) 1.85(5) yes . . Os(1) C(3) 1.86(4) yes . . Os(2) Os(3) 2.8535(19) yes . . Os(2) Ag(1) 2.835(2) yes . . Os(2) Ag(3) 2.825(3) yes . . Os(2) O(31) 2.06(2) yes . . Os(2) C(4) 1.84(3) yes . . Os(2) C(5) 1.87(3) yes . . Os(2) C(6) 1.89(4) yes . . Os(3) Ag(2) 2.799(2) yes . . Os(3) Ag(3) 2.868(3) yes . . Os(3) O(31) 2.03(2) yes . . Os(3) C(7) 1.89(3) yes . . Os(3) C(8) 1.94(5) yes . . Os(3) C(9) 1.83(4) yes . . Os(4) Ag(1) 2.828(2) yes . . Os(4) Ag(5) 2.959(2) yes . . Os(4) Ag(6) 2.903(2) yes . . Os(4) Ag(7) 2.842(2) yes . . Os(4) C(10) 1.88(4) yes . . Os(4) C(11) 1.91(5) yes . . Os(4) C(12) 1.92(4) yes . . Os(4) C(13) 1.91(4) yes . . Os(5) Ag(2) 2.828(2) yes . . Os(5) Ag(4) 2.902(3) yes . . Os(5) Ag(5) 2.942(2) yes . . Os(5) Ag(8) 2.833(3) yes . . Os(5) C(14) 1.92(4) yes . . Os(5) C(15) 1.89(3) yes . . Os(5) C(16) 1.87(3) yes . . Os(5) C(17) 1.90(3) yes . . Os(6) Ag(3) 2.841(3) yes . . Os(6) Ag(4) 2.910(3) yes . . Os(6) Ag(6) 2.904(2) yes . . Os(6) Ag(9) 2.852(2) yes . . Os(6) C(18) 1.90(3) yes . . Os(6) C(19) 1.91(4) yes . . Os(6) C(20) 1.94(3) yes . . Os(6) C(21) 1.90(3) yes . . Os(7) Os(8) 2.8395(18) yes . . Os(7) Os(9) 2.8596(17) yes . . Os(7) Ag(8) 2.861(3) yes . . Os(7) Ag(9) 2.838(2) yes . . Os(7) O(32) 2.061(19) yes . . Os(7) C(22) 1.89(2) yes . . Os(7) C(23) 1.89(4) yes . . Os(7) C(24) 1.87(5) yes . . Os(8) Os(9) 2.854(2) yes . . Os(8) Ag(7) 2.838(2) yes . . Os(8) Ag(8) 2.850(2) yes . . Os(8) O(32) 2.05(3) yes . . Os(8) C(25) 1.88(4) yes . . Os(8) C(26) 1.86(2) yes . . Os(8) C(27) 1.91(4) yes . . Os(9) Ag(7) 2.824(3) yes . . Os(9) Ag(9) 2.839(2) yes . . Os(9) O(32) 2.03(2) yes . . Os(9) C(28) 1.87(3) yes . . Os(9) C(29) 1.89(5) yes . . Os(9) C(30) 1.90(3) yes . . Ag(1) Ag(2) 3.082(3) yes . . Ag(1) Ag(3) 3.118(3) yes . . Ag(1) Ag(5) 2.939(3) yes . . Ag(1) Ag(6) 2.922(4) yes . . Ag(2) Ag(3) 3.159(5) yes . . Ag(2) Ag(4) 2.938(4) yes . . Ag(2) Ag(5) 2.869(3) yes . . Ag(3) Ag(4) 2.898(3) yes . . Ag(3) Ag(6) 2.953(3) yes . . Ag(4) Ag(5) 2.787(3) yes . . Ag(4) Ag(6) 2.791(3) yes . . Ag(4) Ag(8) 2.934(3) yes . . Ag(4) Ag(9) 2.949(4) yes . . Ag(5) Ag(6) 2.785(4) yes . . Ag(5) Ag(7) 2.870(4) yes . . Ag(5) Ag(8) 2.937(3) yes . . Ag(6) Ag(7) 2.937(3) yes . . Ag(6) Ag(9) 2.894(3) yes . . Ag(7) Ag(8) 3.136(3) yes . . Ag(7) Ag(9) 3.136(3) yes . . Ag(8) Ag(9) 3.106(4) yes . . Cl(1) C(67) 1.61(8) yes . . Cl(2) C(67) 1.76(7) yes . . P(1) N(1) 1.58(3) yes . . P(1) C(31) 1.79(4) yes . . P(1) C(37) 1.79(2) yes . . P(1) C(43) 1.85(4) yes . . P(2) N(1) 1.56(2) yes . . P(2) C(49) 1.81(4) yes . . P(2) C(55) 1.77(3) yes . . P(2) C(61) 1.80(3) yes . . O(1) C(1) 1.09(4) yes . . O(2) C(2) 1.23(7) yes . . O(3) C(3) 1.20(6) yes . . O(4) C(4) 1.20(5) yes . . O(5) C(5) 1.25(6) yes . . O(6) C(6) 1.15(6) yes . . O(7) C(7) 1.15(4) yes . . O(8) C(8) 1.13(7) yes . . O(9) C(9) 1.20(5) yes . . O(10) C(10) 1.17(5) yes . . O(11) C(11) 1.19(7) yes . . O(12) C(12) 1.14(5) yes . . O(13) C(13) 1.20(5) yes . . O(14) C(14) 1.13(5) yes . . O(15) C(15) 1.18(4) yes . . O(16) C(16) 1.16(5) yes . . O(17) C(17) 1.15(4) yes . . O(18) C(18) 1.17(4) yes . . O(19) C(19) 1.17(5) yes . . O(20) C(20) 1.16(3) yes . . O(21) C(21) 1.16(5) yes . . O(22) C(22) 1.17(3) yes . . O(23) C(23) 1.14(5) yes . . O(24) C(24) 1.19(7) yes . . O(25) C(25) 1.16(5) yes . . O(26) C(26) 1.15(3) yes . . O(27) C(27) 1.13(6) yes . . O(28) C(28) 1.17(4) yes . . O(29) C(29) 1.20(7) yes . . O(30) C(30) 1.15(4) yes . . C(31) C(32) 1.41(5) yes . . C(31) C(36) 1.37(6) yes . . C(32) C(33) 1.36(8) yes . . C(32) H(1) 0.950 yes . . C(33) C(34) 1.37(8) yes . . C(33) H(2) 0.950 yes . . C(34) C(35) 1.30(7) yes . . C(34) H(3) 0.950 yes . . C(35) C(36) 1.42(9) yes . . C(35) H(4) 0.950 yes . . C(36) H(5) 0.950 yes . . C(37) C(38) 1.32(5) yes . . C(37) C(42) 1.37(6) yes . . C(38) C(39) 1.40(5) yes . . C(38) H(6) 0.950 yes . . C(39) C(40) 1.29(10) yes . . C(39) H(7) 0.950 yes . . C(40) C(41) 1.43(9) yes . . C(40) H(8) 0.950 yes . . C(41) C(42) 1.45(5) yes . . C(41) H(9) 0.950 yes . . C(42) H(10) 0.950 yes . . C(43) C(44) 1.32(5) yes . . C(43) C(48) 1.38(4) yes . . C(44) C(45) 1.39(6) yes . . C(44) H(11) 0.950 yes . . C(45) C(46) 1.34(5) yes . . C(45) H(12) 0.950 yes . . C(46) C(47) 1.35(6) yes . . C(46) H(13) 0.950 yes . . C(47) C(48) 1.42(8) yes . . C(47) H(14) 0.950 yes . . C(48) H(15) 0.950 yes . . C(49) C(50) 1.36(5) yes . . C(49) C(54) 1.36(6) yes . . C(50) C(51) 1.36(8) yes . . C(50) H(16) 0.950 yes . . C(51) C(52) 1.39(7) yes . . C(51) H(17) 0.950 yes . . C(52) C(53) 1.25(6) yes . . C(52) H(18) 0.950 yes . . C(53) C(54) 1.39(8) yes . . C(53) H(19) 0.950 yes . . C(54) H(20) 0.950 yes . . C(55) C(56) 1.36(4) yes . . C(55) C(60) 1.47(5) yes . . C(56) C(57) 1.47(7) yes . . C(56) H(21) 0.950 yes . . C(57) C(58) 1.34(6) yes . . C(57) H(22) 0.950 yes . . C(58) C(59) 1.37(5) yes . . C(58) H(23) 0.950 yes . . C(59) C(60) 1.44(7) yes . . C(59) H(24) 0.950 yes . . C(60) H(25) 0.950 yes . . C(61) C(62) 1.36(4) yes . . C(61) C(66) 1.41(8) yes . . C(62) C(63) 1.36(8) yes . . C(62) H(26) 0.950 yes . . C(63) C(64) 1.31(11) yes . . C(63) H(27) 0.950 yes . . C(64) C(65) 1.32(6) yes . . C(64) H(28) 0.950 yes . . C(65) C(66) 1.36(7) yes . . C(65) H(29) 0.950 yes . . C(66) H(30) 0.950 yes . . C(67) H(31) 0.950 yes . . C(67) H(32) 0.950 yes . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Os(2) Os(1) Os(3) 59.91(5) yes . . . Os(2) Os(1) Ag(1) 59.89(7) yes . . . Os(2) Os(1) Ag(2) 91.97(9) yes . . . Os(2) Os(1) O(31) 46.2(8) yes . . . Os(2) Os(1) C(1) 129.9(16) yes . . . Os(2) Os(1) C(2) 141.7(12) yes . . . Os(2) Os(1) C(3) 93.5(19) yes . . . Os(3) Os(1) Ag(1) 91.99(8) yes . . . Os(3) Os(1) Ag(2) 58.88(6) yes . . . Os(3) Os(1) O(31) 45.2(6) yes . . . Os(3) Os(1) C(1) 128.8(11) yes . . . Os(3) Os(1) C(2) 92.8(12) yes . . . Os(3) Os(1) C(3) 143.1(15) yes . . . Ag(1) Os(1) Ag(2) 66.00(8) yes . . . Ag(1) Os(1) O(31) 105.2(8) yes . . . Ag(1) Os(1) C(1) 70.2(16) yes . . . Ag(1) Os(1) C(2) 154.9(13) yes . . . Ag(1) Os(1) C(3) 95.7(17) yes . . . Ag(2) Os(1) O(31) 103.5(6) yes . . . Ag(2) Os(1) C(1) 70.1(12) yes . . . Ag(2) Os(1) C(2) 95.9(14) yes . . . Ag(2) Os(1) C(3) 154.6(13) yes . . . O(31) Os(1) C(1) 173.1(16) yes . . . O(31) Os(1) C(2) 95.6(15) yes . . . O(31) Os(1) C(3) 98.1(15) yes . . . C(1) Os(1) C(2) 88(2) yes . . . C(1) Os(1) C(3) 87.6(17) yes . . . C(2) Os(1) C(3) 95(2) yes . . . Os(1) Os(2) Os(3) 60.08(5) yes . . . Os(1) Os(2) Ag(1) 59.46(8) yes . . . Os(1) Os(2) Ag(3) 94.17(9) yes . . . Os(1) Os(2) O(31) 46.2(6) yes . . . Os(1) Os(2) C(4) 92.2(17) yes . . . Os(1) Os(2) C(5) 140.3(13) yes . . . Os(1) Os(2) C(6) 128.0(11) yes . . . Os(3) Os(2) Ag(1) 91.84(7) yes . . . Os(3) Os(2) Ag(3) 60.68(7) yes . . . Os(3) Os(2) O(31) 45.3(6) yes . . . Os(3) Os(2) C(4) 140.3(17) yes . . . Os(3) Os(2) C(5) 87.0(11) yes . . . Os(3) Os(2) C(6) 132.7(10) yes . . . Ag(1) Os(2) Ag(3) 66.86(8) yes . . . Ag(1) Os(2) O(31) 104.8(6) yes . . . Ag(1) Os(2) C(4) 97.6(11) yes . . . Ag(1) Os(2) C(5) 150.4(14) yes . . . Ag(1) Os(2) C(6) 69.2(11) yes . . . Ag(3) Os(2) O(31) 105.5(6) yes . . . Ag(3) Os(2) C(4) 156.6(14) yes . . . Ag(3) Os(2) C(5) 87.1(12) yes . . . Ag(3) Os(2) C(6) 72.0(10) yes . . . O(31) Os(2) C(4) 95.1(18) yes . . . O(31) Os(2) C(5) 95.3(15) yes . . . O(31) Os(2) C(6) 174.0(13) yes . . . C(4) Os(2) C(5) 102.1(17) yes . . . C(4) Os(2) C(6) 86(2) yes . . . C(5) Os(2) C(6) 90.1(18) yes . . . Os(1) Os(3) Os(2) 60.01(5) yes . . . Os(1) Os(3) Ag(2) 60.15(6) yes . . . Os(1) Os(3) Ag(3) 93.19(7) yes . . . Os(1) Os(3) O(31) 46.2(6) yes . . . Os(1) Os(3) C(7) 129.7(10) yes . . . Os(1) Os(3) C(8) 89.9(10) yes . . . Os(1) Os(3) C(9) 144.0(12) yes . . . Os(2) Os(3) Ag(2) 92.81(6) yes . . . Os(2) Os(3) Ag(3) 59.16(7) yes . . . Os(2) Os(3) O(31) 46.3(8) yes . . . Os(2) Os(3) C(7) 128.0(13) yes . . . Os(2) Os(3) C(8) 140.5(11) yes . . . Os(2) Os(3) C(9) 95.7(13) yes . . . Ag(2) Os(3) Ag(3) 67.75(9) yes . . . Ag(2) Os(3) O(31) 105.8(5) yes . . . Ag(2) Os(3) C(7) 69.6(9) yes . . . Ag(2) Os(3) C(8) 93.0(11) yes . . . Ag(2) Os(3) C(9) 153.9(15) yes . . . Ag(3) Os(3) O(31) 105.0(8) yes . . . Ag(3) Os(3) C(7) 69.0(13) yes . . . Ag(3) Os(3) C(8) 155.4(12) yes . . . Ag(3) Os(3) C(9) 95.7(17) yes . . . O(31) Os(3) C(7) 173.3(13) yes . . . O(31) Os(3) C(8) 94.7(14) yes . . . O(31) Os(3) C(9) 97.9(14) yes . . . C(7) Os(3) C(8) 90.4(18) yes . . . C(7) Os(3) C(9) 85.8(17) yes . . . C(8) Os(3) C(9) 96.0(19) yes . . . Ag(1) Os(4) Ag(5) 61.00(7) yes . . . Ag(1) Os(4) Ag(6) 61.30(8) yes . . . Ag(1) Os(4) Ag(7) 112.52(7) yes . . . Ag(1) Os(4) C(10) 70.4(9) yes . . . Ag(1) Os(4) C(11) 85.8(12) yes . . . Ag(1) Os(4) C(12) 174.9(17) yes . . . Ag(1) Os(4) C(13) 92.3(9) yes . . . Ag(5) Os(4) Ag(6) 56.73(8) yes . . . Ag(5) Os(4) Ag(7) 59.27(8) yes . . . Ag(5) Os(4) C(10) 120.4(13) yes . . . Ag(5) Os(4) C(11) 116.9(9) yes . . . Ag(5) Os(4) C(12) 122.2(13) yes . . . Ag(5) Os(4) C(13) 61.4(7) yes . . . Ag(6) Os(4) Ag(7) 61.48(7) yes . . . Ag(6) Os(4) C(10) 123.7(10) yes . . . Ag(6) Os(4) C(11) 60.4(9) yes . . . Ag(6) Os(4) C(12) 116.3(15) yes . . . Ag(6) Os(4) C(13) 118.1(7) yes . . . Ag(7) Os(4) C(10) 174.2(12) yes . . . Ag(7) Os(4) C(11) 94.9(13) yes . . . Ag(7) Os(4) C(12) 68.4(12) yes . . . Ag(7) Os(4) C(13) 85.2(10) yes . . . C(10) Os(4) C(11) 90(2) yes . . . C(10) Os(4) C(12) 109.2(16) yes . . . C(10) Os(4) C(13) 89.8(18) yes . . . C(11) Os(4) C(12) 89(2) yes . . . C(11) Os(4) C(13) 178.0(10) yes . . . C(12) Os(4) C(13) 92.8(19) yes . . . Ag(2) Os(5) Ag(4) 61.69(9) yes . . . Ag(2) Os(5) Ag(5) 59.60(7) yes . . . Ag(2) Os(5) Ag(8) 112.95(9) yes . . . Ag(2) Os(5) C(14) 67.4(10) yes . . . Ag(2) Os(5) C(15) 85.8(11) yes . . . Ag(2) Os(5) C(16) 170.3(15) yes . . . Ag(2) Os(5) C(17) 96.3(11) yes . . . Ag(4) Os(5) Ag(5) 56.96(7) yes . . . Ag(4) Os(5) Ag(8) 61.52(8) yes . . . Ag(4) Os(5) C(14) 114.8(12) yes . . . Ag(4) Os(5) C(15) 119.4(13) yes . . . Ag(4) Os(5) C(16) 127.7(16) yes . . . Ag(4) Os(5) C(17) 62.0(13) yes . . . Ag(5) Os(5) Ag(8) 61.09(7) yes . . . Ag(5) Os(5) C(14) 122.2(9) yes . . . Ag(5) Os(5) C(15) 62.6(13) yes . . . Ag(5) Os(5) C(16) 121.4(10) yes . . . Ag(5) Os(5) C(17) 118.7(14) yes . . . Ag(8) Os(5) C(14) 173.6(10) yes . . . Ag(8) Os(5) C(15) 93.0(13) yes . . . Ag(8) Os(5) C(16) 73.5(14) yes . . . Ag(8) Os(5) C(17) 86.3(13) yes . . . C(14) Os(5) C(15) 93.4(17) yes . . . C(14) Os(5) C(16) 107.1(18) yes . . . C(14) Os(5) C(17) 87.3(17) yes . . . C(15) Os(5) C(16) 86.6(15) yes . . . C(15) Os(5) C(17) 177.9(14) yes . . . C(16) Os(5) C(17) 91.3(16) yes . . . Ag(3) Os(6) Ag(4) 60.50(8) yes . . . Ag(3) Os(6) Ag(6) 61.84(7) yes . . . Ag(3) Os(6) Ag(9) 113.06(10) yes . . . Ag(3) Os(6) C(18) 84.1(14) yes . . . Ag(3) Os(6) C(19) 172.6(10) yes . . . Ag(3) Os(6) C(20) 95.9(12) yes . . . Ag(3) Os(6) C(21) 74.8(16) yes . . . Ag(4) Os(6) Ag(6) 57.38(7) yes . . . Ag(4) Os(6) Ag(9) 61.56(9) yes . . . Ag(4) Os(6) C(18) 119.7(14) yes . . . Ag(4) Os(6) C(19) 124.4(11) yes . . . Ag(4) Os(6) C(20) 62.5(12) yes . . . Ag(4) Os(6) C(21) 120.0(16) yes . . . Ag(6) Os(6) Ag(9) 60.36(7) yes . . . Ag(6) Os(6) C(18) 63.2(13) yes . . . Ag(6) Os(6) C(19) 115.1(8) yes . . . Ag(6) Os(6) C(20) 119.3(11) yes . . . Ag(6) Os(6) C(21) 130.3(13) yes . . . Ag(9) Os(6) C(18) 97.7(10) yes . . . Ag(9) Os(6) C(19) 68.4(10) yes . . . Ag(9) Os(6) C(20) 85.0(8) yes . . . Ag(9) Os(6) C(21) 169.0(12) yes . . . C(18) Os(6) C(19) 88.6(17) yes . . . C(18) Os(6) C(20) 177.1(14) yes . . . C(18) Os(6) C(21) 90.6(15) yes . . . C(19) Os(6) C(20) 91.5(15) yes . . . C(19) Os(6) C(21) 104.9(19) yes . . . C(20) Os(6) C(21) 86.5(14) yes . . . Os(8) Os(7) Os(9) 60.11(5) yes . . . Os(8) Os(7) Ag(8) 60.00(5) yes . . . Os(8) Os(7) Ag(9) 92.67(6) yes . . . Os(8) Os(7) O(32) 46.1(8) yes . . . Os(8) Os(7) C(22) 127.4(13) yes . . . Os(8) Os(7) C(23) 92.3(12) yes . . . Os(8) Os(7) C(24) 143.5(11) yes . . . Os(9) Os(7) Ag(8) 92.39(6) yes . . . Os(9) Os(7) Ag(9) 59.77(5) yes . . . Os(9) Os(7) O(32) 45.3(6) yes . . . Os(9) Os(7) C(22) 131.9(10) yes . . . Os(9) Os(7) C(23) 139.9(10) yes . . . Os(9) Os(7) C(24) 92.8(12) yes . . . Ag(8) Os(7) Ag(9) 66.04(9) yes . . . Ag(8) Os(7) O(32) 105.2(8) yes . . . Ag(8) Os(7) C(22) 67.9(12) yes . . . Ag(8) Os(7) C(23) 98.0(17) yes . . . Ag(8) Os(7) C(24) 152.4(12) yes . . . Ag(9) Os(7) O(32) 104.5(6) yes . . . Ag(9) Os(7) C(22) 72.1(10) yes . . . Ag(9) Os(7) C(23) 157.6(13) yes . . . Ag(9) Os(7) C(24) 93.6(13) yes . . . O(32) Os(7) C(22) 173.1(14) yes . . . O(32) Os(7) C(23) 94.7(12) yes . . . O(32) Os(7) C(24) 97.6(14) yes . . . C(22) Os(7) C(23) 87.6(15) yes . . . C(22) Os(7) C(24) 88.7(17) yes . . . C(23) Os(7) C(24) 95(2) yes . . . Os(7) Os(8) Os(9) 60.29(5) yes . . . Os(7) Os(8) Ag(7) 93.33(7) yes . . . Os(7) Os(8) Ag(8) 60.37(7) yes . . . Os(7) Os(8) O(32) 46.5(5) yes . . . Os(7) Os(8) C(25) 126.7(7) yes . . . Os(7) Os(8) C(26) 143.4(16) yes . . . Os(7) Os(8) C(27) 93.0(11) yes . . . Os(9) Os(8) Ag(7) 59.49(8) yes . . . Os(9) Os(8) Ag(8) 92.72(8) yes . . . Os(9) Os(8) O(32) 45.4(7) yes . . . Os(9) Os(8) C(25) 129.6(10) yes . . . Os(9) Os(8) C(26) 92.8(15) yes . . . Os(9) Os(8) C(27) 142.3(15) yes . . . Ag(7) Os(8) Ag(8) 66.92(7) yes . . . Ag(7) Os(8) O(32) 104.5(7) yes . . . Ag(7) Os(8) C(25) 70.1(10) yes . . . Ag(7) Os(8) C(26) 92.9(11) yes . . . Ag(7) Os(8) C(27) 155.4(15) yes . . . Ag(8) Os(8) O(32) 106.0(5) yes . . . Ag(8) Os(8) C(25) 66.6(7) yes . . . Ag(8) Os(8) C(26) 152.3(13) yes . . . Ag(8) Os(8) C(27) 96.0(11) yes . . . O(32) Os(8) C(25) 172.0(10) yes . . . O(32) Os(8) C(26) 97.1(16) yes . . . O(32) Os(8) C(27) 97.1(17) yes . . . C(25) Os(8) C(26) 89.2(17) yes . . . C(25) Os(8) C(27) 87.1(19) yes . . . C(26) Os(8) C(27) 96.0(15) yes . . . Os(7) Os(9) Os(8) 59.59(5) yes . . . Os(7) Os(9) Ag(7) 93.18(7) yes . . . Os(7) Os(9) Ag(9) 59.73(6) yes . . . Os(7) Os(9) O(32) 46.1(5) yes . . . Os(7) Os(9) C(28) 130.4(9) yes . . . Os(7) Os(9) C(29) 94.7(10) yes . . . Os(7) Os(9) C(30) 138.8(13) yes . . . Os(8) Os(9) Ag(7) 59.96(7) yes . . . Os(8) Os(9) Ag(9) 92.33(9) yes . . . Os(8) Os(9) O(32) 45.8(9) yes . . . Os(8) Os(9) C(28) 126.8(15) yes . . . Os(8) Os(9) C(29) 145.7(12) yes . . . Os(8) Os(9) C(30) 90.3(16) yes . . . Ag(7) Os(9) Ag(9) 67.26(8) yes . . . Ag(7) Os(9) O(32) 105.3(9) yes . . . Ag(7) Os(9) C(28) 67.1(15) yes . . . Ag(7) Os(9) C(29) 150.9(11) yes . . . Ag(7) Os(9) C(30) 94.6(16) yes . . . Ag(9) Os(9) O(32) 105.2(6) yes . . . Ag(9) Os(9) C(28) 70.6(9) yes . . . Ag(9) Os(9) C(29) 93.0(10) yes . . . Ag(9) Os(9) C(30) 157.0(13) yes . . . O(32) Os(9) C(28) 172.2(17) yes . . . O(32) Os(9) C(29) 100.3(14) yes . . . O(32) Os(9) C(30) 92.9(14) yes . . . C(28) Os(9) C(29) 86.7(19) yes . . . C(28) Os(9) C(30) 89.6(15) yes . . . C(29) Os(9) C(30) 98(2) yes . . . Os(1) Ag(1) Os(2) 60.66(7) yes . . . Os(1) Ag(1) Os(4) 146.96(14) yes . . . Os(1) Ag(1) Ag(2) 57.21(8) yes . . . Os(1) Ag(1) Ag(3) 88.78(8) yes . . . Os(1) Ag(1) Ag(5) 106.25(12) yes . . . Os(1) Ag(1) Ag(6) 141.55(9) yes . . . Os(2) Ag(1) Os(4) 148.89(14) yes . . . Os(2) Ag(1) Ag(2) 87.46(7) yes . . . Os(2) Ag(1) Ag(3) 56.42(7) yes . . . Os(2) Ag(1) Ag(5) 139.09(9) yes . . . Os(2) Ag(1) Ag(6) 107.48(12) yes . . . Os(4) Ag(1) Ag(2) 118.49(10) yes . . . Os(4) Ag(1) Ag(3) 119.00(13) yes . . . Os(4) Ag(1) Ag(5) 61.71(7) yes . . . Os(4) Ag(1) Ag(6) 60.61(8) yes . . . Ag(2) Ag(1) Ag(3) 61.27(9) yes . . . Ag(2) Ag(1) Ag(5) 56.86(8) yes . . . Ag(2) Ag(1) Ag(6) 87.48(10) yes . . . Ag(3) Ag(1) Ag(5) 86.67(9) yes . . . Ag(3) Ag(1) Ag(6) 58.43(8) yes . . . Ag(5) Ag(1) Ag(6) 56.74(10) yes . . . Os(1) Ag(2) Os(3) 60.97(6) yes . . . Os(1) Ag(2) Os(5) 151.35(13) yes . . . Os(1) Ag(2) Ag(1) 56.79(8) yes . . . Os(1) Ag(2) Ag(3) 87.73(9) yes . . . Os(1) Ag(2) Ag(4) 139.69(13) yes . . . Os(1) Ag(2) Ag(5) 107.80(8) yes . . . Os(3) Ag(2) Os(5) 144.07(9) yes . . . Os(3) Ag(2) Ag(1) 87.90(9) yes . . . Os(3) Ag(2) Ag(3) 57.17(8) yes . . . Os(3) Ag(2) Ag(4) 105.38(12) yes . . . Os(3) Ag(2) Ag(5) 141.35(14) yes . . . Os(5) Ag(2) Ag(1) 121.25(9) yes . . . Os(5) Ag(2) Ag(3) 116.85(13) yes . . . Os(5) Ag(2) Ag(4) 60.39(8) yes . . . Os(5) Ag(2) Ag(5) 62.19(7) yes . . . Ag(1) Ag(2) Ag(3) 59.93(9) yes . . . Ag(1) Ag(2) Ag(4) 86.79(11) yes . . . Ag(1) Ag(2) Ag(5) 59.07(8) yes . . . Ag(3) Ag(2) Ag(4) 56.61(9) yes . . . Ag(3) Ag(2) Ag(5) 87.10(11) yes . . . Ag(4) Ag(2) Ag(5) 57.34(9) yes . . . Os(2) Ag(3) Os(3) 60.16(7) yes . . . Os(2) Ag(3) Os(6) 148.41(13) yes . . . Os(2) Ag(3) Ag(1) 56.72(7) yes . . . Os(2) Ag(3) Ag(2) 86.13(11) yes . . . Os(2) Ag(3) Ag(4) 139.58(14) yes . . . Os(2) Ag(3) Ag(6) 106.90(8) yes . . . Os(3) Ag(3) Os(6) 149.48(9) yes . . . Os(3) Ag(3) Ag(1) 85.99(11) yes . . . Os(3) Ag(3) Ag(2) 55.07(8) yes . . . Os(3) Ag(3) Ag(4) 104.65(12) yes . . . Os(3) Ag(3) Ag(6) 137.54(14) yes . . . Os(6) Ag(3) Ag(1) 117.55(9) yes . . . Os(6) Ag(3) Ag(2) 118.76(10) yes . . . Os(6) Ag(3) Ag(4) 60.92(9) yes . . . Os(6) Ag(3) Ag(6) 60.13(8) yes . . . Ag(1) Ag(3) Ag(2) 58.80(9) yes . . . Ag(1) Ag(3) Ag(4) 86.83(9) yes . . . Ag(1) Ag(3) Ag(6) 57.47(8) yes . . . Ag(2) Ag(3) Ag(4) 57.85(10) yes . . . Ag(2) Ag(3) Ag(6) 85.52(10) yes . . . Ag(4) Ag(3) Ag(6) 56.98(7) yes . . . Os(5) Ag(4) Os(6) 176.48(8) yes . . . Os(5) Ag(4) Ag(2) 57.91(8) yes . . . Os(5) Ag(4) Ag(3) 123.28(13) yes . . . Os(5) Ag(4) Ag(5) 62.25(8) yes . . . Os(5) Ag(4) Ag(6) 122.16(10) yes . . . Os(5) Ag(4) Ag(8) 58.09(8) yes . . . Os(5) Ag(4) Ag(9) 121.81(10) yes . . . Os(6) Ag(4) Ag(2) 124.12(10) yes . . . Os(6) Ag(4) Ag(3) 58.58(9) yes . . . Os(6) Ag(4) Ag(5) 121.12(10) yes . . . Os(6) Ag(4) Ag(6) 61.21(8) yes . . . Os(6) Ag(4) Ag(8) 121.91(12) yes . . . Os(6) Ag(4) Ag(9) 58.25(8) yes . . . Ag(2) Ag(4) Ag(3) 65.55(10) yes . . . Ag(2) Ag(4) Ag(5) 60.08(9) yes . . . Ag(2) Ag(4) Ag(6) 92.86(10) yes . . . Ag(2) Ag(4) Ag(8) 106.96(12) yes . . . Ag(2) Ag(4) Ag(9) 149.52(9) yes . . . Ag(3) Ag(4) Ag(5) 94.02(9) yes . . . Ag(3) Ag(4) Ag(6) 62.51(8) yes . . . Ag(3) Ag(4) Ag(8) 152.97(9) yes . . . Ag(3) Ag(4) Ag(9) 108.64(12) yes . . . Ag(5) Ag(4) Ag(6) 59.91(9) yes . . . Ag(5) Ag(4) Ag(8) 61.71(8) yes . . . Ag(5) Ag(4) Ag(9) 91.83(9) yes . . . Ag(6) Ag(4) Ag(8) 93.19(8) yes . . . Ag(6) Ag(4) Ag(9) 60.48(9) yes . . . Ag(8) Ag(4) Ag(9) 63.73(10) yes . . . Os(4) Ag(5) Os(5) 178.23(13) yes . . . Os(4) Ag(5) Ag(1) 57.29(6) yes . . . Os(4) Ag(5) Ag(2) 121.28(10) yes . . . Os(4) Ag(5) Ag(4) 120.71(12) yes . . . Os(4) Ag(5) Ag(6) 60.61(7) yes . . . Os(4) Ag(5) Ag(7) 58.34(7) yes . . . Os(4) Ag(5) Ag(8) 123.70(12) yes . . . Os(5) Ag(5) Ag(1) 122.28(9) yes . . . Os(5) Ag(5) Ag(2) 58.22(7) yes . . . Os(5) Ag(5) Ag(4) 60.79(7) yes . . . Os(5) Ag(5) Ag(6) 120.91(9) yes . . . Os(5) Ag(5) Ag(7) 122.94(10) yes . . . Os(5) Ag(5) Ag(8) 57.62(7) yes . . . Ag(1) Ag(5) Ag(2) 64.07(8) yes . . . Ag(1) Ag(5) Ag(4) 92.49(10) yes . . . Ag(1) Ag(5) Ag(6) 61.32(10) yes . . . Ag(1) Ag(5) Ag(7) 108.50(12) yes . . . Ag(1) Ag(5) Ag(8) 151.38(14) yes . . . Ag(2) Ag(5) Ag(4) 62.58(9) yes . . . Ag(2) Ag(5) Ag(6) 94.50(11) yes . . . Ag(2) Ag(5) Ag(7) 154.82(14) yes . . . Ag(2) Ag(5) Ag(8) 108.74(8) yes . . . Ag(4) Ag(5) Ag(6) 60.12(9) yes . . . Ag(4) Ag(5) Ag(7) 95.08(12) yes . . . Ag(4) Ag(5) Ag(8) 61.60(8) yes . . . Ag(6) Ag(5) Ag(7) 62.55(10) yes . . . Ag(6) Ag(5) Ag(8) 93.24(12) yes . . . Ag(7) Ag(5) Ag(8) 65.37(9) yes . . . Os(4) Ag(6) Os(6) 175.84(11) yes . . . Os(4) Ag(6) Ag(1) 58.09(7) yes . . . Os(4) Ag(6) Ag(3) 122.14(12) yes . . . Os(4) Ag(6) Ag(4) 122.61(13) yes . . . Os(4) Ag(6) Ag(5) 62.66(8) yes . . . Os(4) Ag(6) Ag(7) 58.25(7) yes . . . Os(4) Ag(6) Ag(9) 123.19(9) yes . . . Os(6) Ag(6) Ag(1) 122.08(9) yes . . . Os(6) Ag(6) Ag(3) 58.03(8) yes . . . Os(6) Ag(6) Ag(4) 61.41(7) yes . . . Os(6) Ag(6) Ag(5) 121.38(9) yes . . . Os(6) Ag(6) Ag(7) 124.00(10) yes . . . Os(6) Ag(6) Ag(9) 58.92(7) yes . . . Ag(1) Ag(6) Ag(3) 64.10(9) yes . . . Ag(1) Ag(6) Ag(4) 92.77(12) yes . . . Ag(1) Ag(6) Ag(5) 61.94(10) yes . . . Ag(1) Ag(6) Ag(7) 107.18(12) yes . . . Ag(1) Ag(6) Ag(9) 152.23(14) yes . . . Ag(3) Ag(6) Ag(4) 60.52(8) yes . . . Ag(3) Ag(6) Ag(5) 92.85(12) yes . . . Ag(3) Ag(6) Ag(7) 150.58(14) yes . . . Ag(3) Ag(6) Ag(9) 108.63(9) yes . . . Ag(4) Ag(6) Ag(5) 59.97(9) yes . . . Ag(4) Ag(6) Ag(7) 93.52(10) yes . . . Ag(4) Ag(6) Ag(9) 62.46(9) yes . . . Ag(5) Ag(6) Ag(7) 60.14(10) yes . . . Ag(5) Ag(6) Ag(9) 93.04(11) yes . . . Ag(7) Ag(6) Ag(9) 65.07(8) yes . . . Os(4) Ag(7) Os(8) 151.93(14) yes . . . Os(4) Ag(7) Os(9) 144.47(13) yes . . . Os(4) Ag(7) Ag(5) 62.39(8) yes . . . Os(4) Ag(7) Ag(6) 60.27(7) yes . . . Os(4) Ag(7) Ag(8) 120.72(11) yes . . . Os(4) Ag(7) Ag(9) 116.96(9) yes . . . Os(8) Ag(7) Os(9) 60.54(7) yes . . . Os(8) Ag(7) Ag(5) 107.40(11) yes . . . Os(8) Ag(7) Ag(6) 139.02(8) yes . . . Os(8) Ag(7) Ag(8) 56.73(6) yes . . . Os(8) Ag(7) Ag(9) 86.69(8) yes . . . Os(9) Ag(7) Ag(5) 140.20(9) yes . . . Os(9) Ag(7) Ag(6) 104.94(12) yes . . . Os(9) Ag(7) Ag(8) 87.51(9) yes . . . Os(9) Ag(7) Ag(9) 56.59(8) yes . . . Ag(5) Ag(7) Ag(6) 57.31(9) yes . . . Ag(5) Ag(7) Ag(8) 58.34(8) yes . . . Ag(5) Ag(7) Ag(9) 86.54(9) yes . . . Ag(6) Ag(7) Ag(8) 86.40(8) yes . . . Ag(6) Ag(7) Ag(9) 56.81(8) yes . . . Ag(8) Ag(7) Ag(9) 59.35(8) yes . . . Os(5) Ag(8) Os(7) 150.13(8) yes . . . Os(5) Ag(8) Os(8) 147.66(12) yes . . . Os(5) Ag(8) Ag(4) 60.39(8) yes . . . Os(5) Ag(8) Ag(5) 61.29(8) yes . . . Os(5) Ag(8) Ag(7) 117.53(10) yes . . . Os(5) Ag(8) Ag(9) 118.76(9) yes . . . Os(7) Ag(8) Os(8) 59.62(7) yes . . . Os(7) Ag(8) Ag(4) 107.71(12) yes . . . Os(7) Ag(8) Ag(5) 138.34(13) yes . . . Os(7) Ag(8) Ag(7) 86.90(10) yes . . . Os(7) Ag(8) Ag(9) 56.62(8) yes . . . Os(8) Ag(8) Ag(4) 139.84(12) yes . . . Os(8) Ag(8) Ag(5) 105.29(7) yes . . . Os(8) Ag(8) Ag(7) 56.35(6) yes . . . Os(8) Ag(8) Ag(9) 87.07(10) yes . . . Ag(4) Ag(8) Ag(5) 56.68(7) yes . . . Ag(4) Ag(8) Ag(7) 86.82(9) yes . . . Ag(4) Ag(8) Ag(9) 58.38(9) yes . . . Ag(5) Ag(8) Ag(7) 56.29(8) yes . . . Ag(5) Ag(8) Ag(9) 85.97(10) yes . . . Ag(7) Ag(8) Ag(9) 60.32(9) yes . . . Os(6) Ag(9) Os(7) 148.30(8) yes . . . Os(6) Ag(9) Os(9) 148.21(12) yes . . . Os(6) Ag(9) Ag(4) 60.19(8) yes . . . Os(6) Ag(9) Ag(6) 60.72(7) yes . . . Os(6) Ag(9) Ag(7) 118.84(10) yes . . . Os(6) Ag(9) Ag(8) 118.01(12) yes . . . Os(7) Ag(9) Os(9) 60.50(6) yes . . . Os(7) Ag(9) Ag(4) 107.92(12) yes . . . Os(7) Ag(9) Ag(6) 141.00(14) yes . . . Os(7) Ag(9) Ag(7) 87.31(8) yes . . . Os(7) Ag(9) Ag(8) 57.34(8) yes . . . Os(9) Ag(9) Ag(4) 139.76(13) yes . . . Os(9) Ag(9) Ag(6) 105.71(8) yes . . . Os(9) Ag(9) Ag(7) 56.16(7) yes . . . Os(9) Ag(9) Ag(8) 87.87(9) yes . . . Ag(4) Ag(9) Ag(6) 57.06(8) yes . . . Ag(4) Ag(9) Ag(7) 86.56(11) yes . . . Ag(4) Ag(9) Ag(8) 57.90(9) yes . . . Ag(6) Ag(9) Ag(7) 58.12(8) yes . . . Ag(6) Ag(9) Ag(8) 87.73(12) yes . . . Ag(7) Ag(9) Ag(8) 60.33(9) yes . . . N(1) P(1) C(31) 114.1(17) yes . . . N(1) P(1) C(37) 110.0(15) yes . . . N(1) P(1) C(43) 111.7(18) yes . . . C(31) P(1) C(37) 108.0(18) yes . . . C(31) P(1) C(43) 106.3(19) yes . . . C(37) P(1) C(43) 106.4(17) yes . . . N(1) P(2) C(49) 115.2(18) yes . . . N(1) P(2) C(55) 108.8(15) yes . . . N(1) P(2) C(61) 111.4(18) yes . . . C(49) P(2) C(55) 108(2) yes . . . C(49) P(2) C(61) 107.3(17) yes . . . C(55) P(2) C(61) 105.9(18) yes . . . Os(1) O(31) Os(2) 87.6(8) yes . . . Os(1) O(31) Os(3) 88.6(9) yes . . . Os(2) O(31) Os(3) 88.4(11) yes . . . Os(7) O(32) Os(8) 87.4(11) yes . . . Os(7) O(32) Os(9) 88.6(8) yes . . . Os(8) O(32) Os(9) 88.8(10) yes . . . P(1) N(1) P(2) 142(2) yes . . . Os(1) C(1) O(1) 174(4) yes . . . Os(1) C(2) O(2) 175(3) yes . . . Os(1) C(3) O(3) 172(4) yes . . . Os(2) C(4) O(4) 172(5) yes . . . Os(2) C(5) O(5) 171(4) yes . . . Os(2) C(6) O(6) 170(3) yes . . . Os(3) C(7) O(7) 177(3) yes . . . Os(3) C(8) O(8) 178(2) yes . . . Os(3) C(9) O(9) 176(4) yes . . . Os(4) C(10) O(10) 171(3) yes . . . Os(4) C(11) O(11) 168(2) yes . . . Os(4) C(12) O(12) 174(3) yes . . . Os(4) C(13) O(13) 173(2) yes . . . Os(5) C(14) O(14) 175(3) yes . . . Os(5) C(15) O(15) 172(4) yes . . . Os(5) C(16) O(16) 174(3) yes . . . Os(5) C(17) O(17) 170(4) yes . . . Os(6) C(18) O(18) 172(3) yes . . . Os(6) C(19) O(19) 171(3) yes . . . Os(6) C(20) O(20) 172(3) yes . . . Os(6) C(21) O(21) 176(4) yes . . . Os(7) C(22) O(22) 174(3) yes . . . Os(7) C(23) O(23) 175(3) yes . . . Os(7) C(24) O(24) 178(4) yes . . . Os(8) C(25) O(25) 173(2) yes . . . Os(8) C(26) O(26) 178(4) yes . . . Os(8) C(27) O(27) 176(4) yes . . . Os(9) C(28) O(28) 174(4) yes . . . Os(9) C(29) O(29) 177(3) yes . . . Os(9) C(30) O(30) 171(4) yes . . . P(1) C(31) C(32) 122(3) yes . . . P(1) C(31) C(36) 117(3) yes . . . C(32) C(31) C(36) 120(4) yes . . . C(31) C(32) C(33) 123(4) yes . . . C(31) C(32) H(1) 118.3 yes . . . C(33) C(32) H(1) 118.3 yes . . . C(32) C(33) C(34) 112(4) yes . . . C(32) C(33) H(2) 124.2 yes . . . C(34) C(33) H(2) 124.2 yes . . . C(33) C(34) C(35) 129(7) yes . . . C(33) C(34) H(3) 115.3 yes . . . C(35) C(34) H(3) 115.3 yes . . . C(34) C(35) C(36) 118(6) yes . . . C(34) C(35) H(4) 120.8 yes . . . C(36) C(35) H(4) 120.8 yes . . . C(31) C(36) C(35) 116(4) yes . . . C(31) C(36) H(5) 121.9 yes . . . C(35) C(36) H(5) 121.9 yes . . . P(1) C(37) C(38) 122(3) yes . . . P(1) C(37) C(42) 118(2) yes . . . C(38) C(37) C(42) 119(3) yes . . . C(37) C(38) C(39) 124(5) yes . . . C(37) C(38) H(6) 117.9 yes . . . C(39) C(38) H(6) 117.9 yes . . . C(38) C(39) C(40) 117(5) yes . . . C(38) C(39) H(7) 121.4 yes . . . C(40) C(39) H(7) 121.4 yes . . . C(39) C(40) C(41) 124(4) yes . . . C(39) C(40) H(8) 118.1 yes . . . C(41) C(40) H(8) 118.1 yes . . . C(40) C(41) C(42) 115(5) yes . . . C(40) C(41) H(9) 122.6 yes . . . C(42) C(41) H(9) 122.6 yes . . . C(37) C(42) C(41) 120(4) yes . . . C(37) C(42) H(10) 119.9 yes . . . C(41) C(42) H(10) 119.9 yes . . . P(1) C(43) C(44) 119(2) yes . . . P(1) C(43) C(48) 116(3) yes . . . C(44) C(43) C(48) 125(4) yes . . . C(43) C(44) C(45) 118(3) yes . . . C(43) C(44) H(11) 121.1 yes . . . C(45) C(44) H(11) 121.1 yes . . . C(44) C(45) C(46) 120(3) yes . . . C(44) C(45) H(12) 120.2 yes . . . C(46) C(45) H(12) 120.2 yes . . . C(45) C(46) C(47) 122(5) yes . . . C(45) C(46) H(13) 118.9 yes . . . C(47) C(46) H(13) 118.9 yes . . . C(46) C(47) C(48) 120(4) yes . . . C(46) C(47) H(14) 120.1 yes . . . C(48) C(47) H(14) 120.1 yes . . . C(43) C(48) C(47) 115(3) yes . . . C(43) C(48) H(15) 122.4 yes . . . C(47) C(48) H(15) 122.4 yes . . . P(2) C(49) C(50) 122(3) yes . . . P(2) C(49) C(54) 118(3) yes . . . C(50) C(49) C(54) 120(4) yes . . . C(49) C(50) C(51) 119(4) yes . . . C(49) C(50) H(16) 120.5 yes . . . C(51) C(50) H(16) 120.5 yes . . . C(50) C(51) C(52) 118(4) yes . . . C(50) C(51) H(17) 121.2 yes . . . C(52) C(51) H(17) 121.2 yes . . . C(51) C(52) C(53) 124(6) yes . . . C(51) C(52) H(18) 117.9 yes . . . C(53) C(52) H(18) 117.9 yes . . . C(52) C(53) C(54) 119(5) yes . . . C(52) C(53) H(19) 120.3 yes . . . C(54) C(53) H(19) 120.3 yes . . . C(49) C(54) C(53) 119(3) yes . . . C(49) C(54) H(20) 120.4 yes . . . C(53) C(54) H(20) 120.4 yes . . . P(2) C(55) C(56) 122(2) yes . . . P(2) C(55) C(60) 116(2) yes . . . C(56) C(55) C(60) 122(3) yes . . . C(55) C(56) C(57) 118(3) yes . . . C(55) C(56) H(21) 121.1 yes . . . C(57) C(56) H(21) 121.1 yes . . . C(56) C(57) C(58) 122(4) yes . . . C(56) C(57) H(22) 119.2 yes . . . C(58) C(57) H(22) 119.2 yes . . . C(57) C(58) C(59) 121(4) yes . . . C(57) C(58) H(23) 119.4 yes . . . C(59) C(58) H(23) 119.4 yes . . . C(58) C(59) C(60) 121(4) yes . . . C(58) C(59) H(24) 119.3 yes . . . C(60) C(59) H(24) 119.3 yes . . . C(55) C(60) C(59) 116(3) yes . . . C(55) C(60) H(25) 122.0 yes . . . C(59) C(60) H(25) 122.0 yes . . . P(2) C(61) C(62) 127(4) yes . . . P(2) C(61) C(66) 116(2) yes . . . C(62) C(61) C(66) 116(4) yes . . . C(61) C(62) C(63) 122(5) yes . . . C(61) C(62) H(26) 119.2 yes . . . C(63) C(62) H(26) 119.2 yes . . . C(62) C(63) C(64) 119(4) yes . . . C(62) C(63) H(27) 120.6 yes . . . C(64) C(63) H(27) 120.6 yes . . . C(63) C(64) C(65) 124(5) yes . . . C(63) C(64) H(28) 118.1 yes . . . C(65) C(64) H(28) 118.1 yes . . . C(64) C(65) C(66) 118(6) yes . . . C(64) C(65) H(29) 120.9 yes . . . C(66) C(65) H(29) 120.9 yes . . . C(61) C(66) C(65) 121(4) yes . . . C(61) C(66) H(30) 119.7 yes . . . C(65) C(66) H(30) 119.7 yes . . . Cl(1) C(67) Cl(2) 117(5) yes . . . Cl(1) C(67) H(31) 107.6 yes . . . Cl(1) C(67) H(32) 107.6 yes . . . Cl(2) C(67) H(31) 107.6 yes . . . Cl(2) C(67) H(32) 107.6 yes . . . H(31) C(67) H(32) 109.5 yes . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Cl(1) H(5) 3.221 ? . 2_666 Cl(1) H(21) 3.108 ? . 2_666 Cl(1) H(29) 3.159 ? . . Cl(2) O(8) 3.37(4) ? . 1_665 Cl(2) O(9) 3.56(6) ? . 2_566 Cl(2) O(23) 3.59(5) ? . 1_565 Cl(2) C(8) 3.56(3) ? . 1_665 Cl(2) H(22) 3.317 ? . 2_666 Cl(2) H(29) 3.113 ? . . O(1) O(14) 3.41(4) ? . 2_555 O(1) O(15) 3.33(4) ? . 2_555 O(1) C(14) 3.37(5) ? . 2_555 O(1) C(15) 3.39(5) ? . 2_555 O(1) H(8) 2.899 ? . 1_554 O(2) O(15) 3.31(4) ? . 2_555 O(2) O(16) 3.59(4) ? . 2_555 O(2) O(25) 2.96(5) ? . 2_555 O(2) O(26) 3.28(4) ? . 1_455 O(2) O(27) 3.36(5) ? . 1_455 O(2) C(26) 3.36(5) ? . 1_455 O(2) C(27) 3.34(5) ? . 1_455 O(3) O(26) 3.48(5) ? . 1_455 O(3) C(33) 3.39(5) ? . 2_565 O(3) C(50) 3.57(6) ? . 2_565 O(3) C(51) 3.21(6) ? . 2_565 O(3) H(2) 3.158 ? . 2_565 O(3) H(16) 3.165 ? . 2_565 O(3) H(17) 2.406 ? . 2_565 O(4) O(30) 3.11(5) ? . 1_455 O(4) C(51) 3.38(7) ? . 2_565 O(4) C(52) 3.53(6) ? . 2_565 O(4) H(17) 2.670 ? . 2_565 O(4) H(18) 2.953 ? . 2_565 O(4) H(19) 3.285 ? . 1_455 O(5) O(29) 3.29(6) ? . 1_455 O(5) C(54) 3.23(5) ? . 1_455 O(5) C(57) 3.55(9) ? . 1_455 O(5) H(19) 3.244 ? . 1_455 O(5) H(20) 2.410 ? . 1_455 O(5) H(31) 2.896 ? . 2_566 O(6) H(24) 3.311 ? . 1_455 O(7) O(24) 3.25(5) ? . 2_556 O(7) C(67) 3.27(6) ? . 1_445 O(7) H(32) 2.551 ? . 1_445 O(8) Cl(2) 3.37(4) ? . 1_445 O(8) O(23) 3.16(5) ? . 1_455 O(8) O(27) 3.40(6) ? . 1_455 O(8) O(32) 3.26(4) ? . 1_455 O(8) C(23) 3.21(5) ? . 1_455 O(8) C(27) 3.39(6) ? . 1_455 O(8) H(28) 2.762 ? . 1_445 O(9) Cl(2) 3.56(6) ? . 2_566 O(9) O(24) 2.94(5) ? . 1_455 O(9) O(29) 3.08(5) ? . 1_455 O(9) C(24) 3.39(7) ? . 1_455 O(9) C(29) 3.47(6) ? . 1_455 O(9) C(67) 3.35(9) ? . 2_566 O(9) H(31) 2.994 ? . 2_566 O(9) H(32) 3.113 ? . 2_566 O(10) H(2) 3.112 ? . 2_565 O(10) H(3) 3.536 ? . 2_565 O(10) H(24) 3.099 ? . 2_665 O(11) H(3) 3.492 ? . . O(12) C(49) 3.48(4) ? . 2_665 O(12) C(54) 3.48(4) ? . 2_665 O(12) C(62) 3.33(6) ? . 2_665 O(12) H(25) 2.941 ? . 2_665 O(12) H(26) 2.701 ? . 2_665 O(13) O(14) 3.13(5) ? . 2_555 O(13) C(41) 3.43(6) ? . 1_554 O(13) C(63) 3.45(5) ? . 2_665 O(13) C(64) 3.49(5) ? . 2_665 O(13) H(8) 3.096 ? . 1_554 O(13) H(9) 2.722 ? . 1_554 O(13) H(27) 3.365 ? . 2_665 O(13) H(28) 3.309 ? . 2_665 O(14) O(1) 3.41(4) ? . 2_555 O(14) O(13) 3.13(5) ? . 2_555 O(14) O(15) 3.04(3) ? . 2_555 O(14) C(40) 3.37(6) ? . 2_556 O(14) H(8) 2.950 ? . 2_556 O(14) H(28) 3.492 ? . 1_445 O(15) O(1) 3.33(4) ? . 2_555 O(15) O(2) 3.31(4) ? . 2_555 O(15) O(14) 3.04(3) ? . 2_555 O(15) O(15) 3.27(4) ? . 2_555 O(15) C(1) 3.49(5) ? . 2_555 O(15) C(2) 3.53(5) ? . 2_555 O(15) C(14) 3.26(5) ? . 2_555 O(15) C(15) 3.49(5) ? . 2_555 O(16) O(2) 3.59(4) ? . 2_555 O(16) C(47) 3.58(6) ? . 1_545 O(16) H(7) 3.173 ? . 2_556 O(16) H(14) 2.998 ? . 1_545 O(17) O(19) 3.08(4) ? . 2_556 O(17) H(13) 3.308 ? . 1_545 O(18) C(34) 3.33(8) ? . . O(18) H(3) 2.668 ? . . O(18) H(4) 3.582 ? . . O(18) H(12) 3.440 ? . 2_566 O(18) H(23) 3.361 ? . 1_455 O(18) H(24) 3.232 ? . 1_455 O(19) O(17) 3.08(4) ? . 2_556 O(19) O(20) 3.09(3) ? . 2_556 O(19) O(22) 3.31(2) ? . 2_556 O(19) H(4) 3.156 ? . . O(19) H(12) 3.133 ? . 2_566 O(19) H(13) 2.957 ? . 2_566 O(20) O(19) 3.09(3) ? . 2_556 O(20) O(20) 3.36(5) ? . 2_556 O(20) O(22) 3.33(5) ? . 2_556 O(20) O(24) 3.18(4) ? . 2_556 O(20) C(19) 3.23(4) ? . 2_556 O(20) C(20) 3.50(5) ? . 2_556 O(20) C(22) 3.57(5) ? . 2_556 O(20) C(24) 3.47(4) ? . 2_556 O(21) O(24) 3.59(5) ? . 2_556 O(21) C(57) 3.58(6) ? . 1_455 O(21) C(58) 3.46(6) ? . 1_455 O(21) H(13) 3.534 ? . 2_566 O(21) H(22) 3.119 ? . 1_455 O(21) H(23) 2.901 ? . 1_455 O(22) O(19) 3.31(2) ? . 2_556 O(22) O(20) 3.33(5) ? . 2_556 O(22) C(19) 3.23(3) ? . 2_556 O(22) C(20) 3.34(5) ? . 2_556 O(22) C(21) 3.53(5) ? . 2_556 O(22) H(13) 2.721 ? . 1_545 O(23) Cl(2) 3.59(5) ? . 1_545 O(23) O(8) 3.16(5) ? . 1_655 O(23) C(47) 3.41(7) ? . 1_545 O(23) C(64) 3.38(6) ? . 1_545 O(23) C(65) 3.50(6) ? . 1_545 O(23) H(14) 2.753 ? . 1_545 O(23) H(28) 3.311 ? . 1_545 O(23) H(29) 3.422 ? . 1_545 O(24) O(7) 3.25(5) ? . 2_556 O(24) O(9) 2.94(5) ? . 1_655 O(24) O(20) 3.18(4) ? . 2_556 O(24) O(21) 3.59(5) ? . 2_556 O(24) H(32) 2.993 ? . 2_666 O(25) O(2) 2.96(5) ? . 2_555 O(25) O(27) 3.29(4) ? . 2_655 O(25) C(63) 3.37(4) ? . 2_665 O(25) H(27) 2.557 ? . 2_665 O(25) H(28) 3.484 ? . 2_665 O(26) O(2) 3.28(4) ? . 1_655 O(26) O(3) 3.48(5) ? . 1_655 O(26) C(2) 3.38(5) ? . 1_655 O(26) C(3) 3.44(6) ? . 1_655 O(26) H(16) 3.550 ? . 2_665 O(26) H(26) 3.048 ? . 2_665 O(26) H(27) 3.070 ? . 2_665 O(27) O(2) 3.36(5) ? . 1_655 O(27) O(8) 3.40(6) ? . 1_655 O(27) O(25) 3.29(4) ? . 2_655 O(27) C(25) 3.55(4) ? . 2_655 O(27) C(63) 3.42(6) ? . 1_545 O(27) H(27) 2.864 ? . 1_545 O(27) H(28) 3.369 ? . 1_545 O(28) C(34) 3.57(7) ? . . O(28) C(35) 3.33(8) ? . . O(28) H(3) 3.027 ? . . O(28) H(4) 2.613 ? . . O(28) H(18) 3.194 ? . . O(29) O(5) 3.29(6) ? . 1_655 O(29) O(9) 3.08(5) ? . 1_655 O(29) C(67) 3.21(9) ? . 2_666 O(29) H(4) 3.412 ? . . O(29) H(5) 3.562 ? . . O(29) H(19) 3.454 ? . . O(29) H(31) 2.633 ? . 2_666 O(29) H(32) 2.976 ? . 2_666 O(30) O(4) 3.11(5) ? . 1_655 O(30) O(31) 3.16(4) ? . 1_655 O(30) C(4) 3.11(6) ? . 1_655 O(30) C(51) 3.32(4) ? . 2_665 O(30) H(17) 2.920 ? . 2_665 O(30) H(18) 3.408 ? . . O(30) H(19) 2.864 ? . . O(31) O(30) 3.16(4) ? . 1_455 O(31) O(32) 3.43(3) ? . 1_455 O(31) C(30) 3.22(5) ? . 1_455 O(32) O(8) 3.26(4) ? . 1_655 O(32) O(31) 3.43(3) ? . 1_655 O(32) C(8) 3.29(4) ? . 1_655 C(1) O(15) 3.49(5) ? . 2_555 C(2) O(15) 3.53(5) ? . 2_555 C(2) O(26) 3.38(5) ? . 1_455 C(3) O(26) 3.44(6) ? . 1_455 C(3) H(17) 3.155 ? . 2_565 C(4) O(30) 3.11(6) ? . 1_455 C(4) H(17) 3.380 ? . 2_565 C(4) H(19) 3.302 ? . 1_455 C(5) H(19) 3.151 ? . 1_455 C(5) H(20) 3.087 ? . 1_455 C(7) H(32) 3.320 ? . 1_445 C(8) Cl(2) 3.56(3) ? . 1_445 C(8) O(32) 3.29(4) ? . 1_455 C(12) H(25) 3.201 ? . 2_665 C(12) H(26) 3.331 ? . 2_665 C(13) H(9) 3.294 ? . 1_554 C(14) O(1) 3.37(5) ? . 2_555 C(14) O(15) 3.26(5) ? . 2_555 C(14) H(8) 3.267 ? . 2_556 C(15) O(1) 3.39(5) ? . 2_555 C(15) O(15) 3.49(5) ? . 2_555 C(16) H(7) 3.393 ? . 2_556 C(18) H(3) 3.510 ? . . C(19) O(20) 3.23(4) ? . 2_556 C(19) O(22) 3.23(3) ? . 2_556 C(19) H(4) 3.580 ? . . C(19) H(12) 3.487 ? . 2_566 C(19) H(13) 3.198 ? . 2_566 C(20) O(20) 3.50(5) ? . 2_556 C(20) O(22) 3.34(5) ? . 2_556 C(21) O(22) 3.53(5) ? . 2_556 C(21) H(13) 3.528 ? . 2_566 C(21) H(23) 3.258 ? . 1_455 C(22) O(20) 3.57(5) ? . 2_556 C(22) H(13) 3.437 ? . 1_545 C(23) O(8) 3.21(5) ? . 1_655 C(23) H(14) 3.256 ? . 1_545 C(24) O(9) 3.39(7) ? . 1_655 C(24) O(20) 3.47(4) ? . 2_556 C(25) O(27) 3.55(4) ? . 2_655 C(25) H(27) 2.927 ? . 2_665 C(26) O(2) 3.36(5) ? . 1_655 C(26) H(27) 3.164 ? . 2_665 C(27) O(2) 3.34(5) ? . 1_655 C(27) O(8) 3.39(6) ? . 1_655 C(28) H(4) 3.145 ? . . C(28) H(18) 3.552 ? . . C(29) O(9) 3.47(6) ? . 1_655 C(29) H(4) 3.546 ? . . C(29) H(19) 3.369 ? . . C(30) O(31) 3.22(5) ? . 1_655 C(30) H(19) 3.138 ? . . C(32) H(11) 3.266 ? . 2_566 C(33) O(3) 3.39(5) ? . 2_565 C(33) H(11) 3.066 ? . 2_566 C(33) H(12) 3.431 ? . 2_566 C(34) O(18) 3.33(8) ? . . C(34) O(28) 3.57(7) ? . . C(34) H(12) 3.092 ? . 2_566 C(35) O(28) 3.33(8) ? . . C(35) H(12) 3.032 ? . 2_566 C(36) H(12) 3.352 ? . 2_566 C(38) H(1) 3.358 ? . 2_566 C(39) H(1) 3.218 ? . 2_566 C(39) H(2) 3.320 ? . 2_566 C(40) O(14) 3.37(6) ? . 2_556 C(40) H(2) 3.420 ? . 2_566 C(41) O(13) 3.43(6) ? . 1_556 C(43) H(23) 3.543 ? . 2_666 C(44) H(6) 3.302 ? . 2_566 C(44) H(23) 3.198 ? . 2_666 C(45) H(6) 3.092 ? . 2_566 C(45) H(23) 3.118 ? . 2_666 C(46) H(23) 3.342 ? . 2_666 C(47) O(16) 3.58(6) ? . 1_565 C(47) O(23) 3.41(7) ? . 1_565 C(49) O(12) 3.48(4) ? . 2_665 C(50) O(3) 3.57(6) ? . 2_565 C(51) O(3) 3.21(6) ? . 2_565 C(51) O(4) 3.38(7) ? . 2_565 C(51) O(30) 3.32(4) ? . 2_665 C(52) O(4) 3.53(7) ? . 2_565 C(54) O(5) 3.23(5) ? . 1_655 C(54) O(12) 3.48(4) ? . 2_665 C(55) H(10) 3.598 ? . 2_666 C(56) H(29) 3.314 ? . 2_666 C(56) H(30) 2.841 ? . 2_666 C(56) H(31) 3.587 ? . 2_666 C(57) O(5) 3.55(9) ? . 1_655 C(57) O(21) 3.58(6) ? . 1_655 C(57) C(66) 3.59(8) ? . 2_666 C(57) H(29) 3.231 ? . 2_666 C(57) H(30) 2.995 ? . 2_666 C(58) O(21) 3.46(6) ? . 1_655 C(59) H(10) 3.271 ? . 2_666 C(60) H(10) 3.198 ? . 2_666 C(62) O(12) 3.33(6) ? . 2_665 C(63) O(13) 3.45(5) ? . 2_665 C(63) O(25) 3.37(4) ? . 2_665 C(63) O(27) 3.42(6) ? . 1_565 C(64) O(13) 3.49(5) ? . 2_665 C(64) O(23) 3.38(6) ? . 1_565 C(64) H(9) 3.248 ? . 2_666 C(65) O(23) 3.50(6) ? . 1_565 C(65) H(9) 3.150 ? . 2_666 C(65) H(21) 3.382 ? . 2_666 C(65) H(22) 3.121 ? . 2_666 C(66) C(57) 3.59(8) ? . 2_666 C(66) H(9) 3.422 ? . 2_666 C(66) H(10) 3.302 ? . 2_666 C(66) H(21) 3.334 ? . 2_666 C(66) H(22) 3.269 ? . 2_666 C(67) O(7) 3.27(6) ? . 1_665 C(67) O(9) 3.35(9) ? . 2_566 C(67) O(29) 3.21(9) ? . 2_666 C(67) H(21) 3.538 ? . 2_666 C(67) H(29) 3.586 ? . . H(1) C(38) 3.358 ? . 2_566 H(1) C(39) 3.218 ? . 2_566 H(1) H(6) 3.097 ? . 2_566 H(1) H(7) 2.935 ? . 2_566 H(1) H(11) 3.435 ? . 2_566 H(2) O(3) 3.158 ? . 2_565 H(2) O(10) 3.112 ? . 2_565 H(2) C(39) 3.320 ? . 2_566 H(2) C(40) 3.420 ? . 2_566 H(2) H(7) 3.477 ? . 2_566 H(2) H(8) 3.524 ? . 2_566 H(2) H(11) 3.052 ? . 2_566 H(3) O(10) 3.536 ? . 2_565 H(3) O(11) 3.492 ? . . H(3) O(18) 2.668 ? . . H(3) O(28) 3.027 ? . . H(3) C(18) 3.510 ? . . H(3) H(12) 3.456 ? . 2_566 H(4) O(18) 3.582 ? . . H(4) O(19) 3.156 ? . . H(4) O(28) 2.613 ? . . H(4) O(29) 3.412 ? . . H(4) C(19) 3.580 ? . . H(4) C(28) 3.145 ? . . H(4) C(29) 3.546 ? . . H(4) H(12) 3.318 ? . 2_566 H(5) Cl(1) 3.221 ? . 2_666 H(5) O(29) 3.562 ? . . H(6) C(44) 3.302 ? . 2_566 H(6) C(45) 3.092 ? . 2_566 H(6) H(1) 3.097 ? . 2_566 H(6) H(11) 3.463 ? . 2_566 H(6) H(12) 3.053 ? . 2_566 H(7) O(16) 3.173 ? . 2_556 H(7) C(16) 3.393 ? . 2_556 H(7) H(1) 2.935 ? . 2_566 H(7) H(2) 3.477 ? . 2_566 H(8) O(1) 2.899 ? . 1_556 H(8) O(13) 3.096 ? . 1_556 H(8) O(14) 2.950 ? . 2_556 H(8) C(14) 3.267 ? . 2_556 H(8) H(2) 3.524 ? . 2_566 H(9) O(13) 2.722 ? . 1_556 H(9) C(13) 3.294 ? . 1_556 H(9) C(64) 3.248 ? . 2_666 H(9) C(65) 3.150 ? . 2_666 H(9) C(66) 3.422 ? . 2_666 H(9) H(25) 3.174 ? . 2_666 H(9) H(28) 3.453 ? . 2_666 H(9) H(29) 3.412 ? . 2_666 H(10) C(55) 3.598 ? . 2_666 H(10) C(59) 3.271 ? . 2_666 H(10) C(60) 3.198 ? . 2_666 H(10) C(66) 3.302 ? . 2_666 H(10) H(24) 3.553 ? . 2_666 H(10) H(25) 3.430 ? . 2_666 H(10) H(30) 3.006 ? . 2_666 H(11) C(32) 3.266 ? . 2_566 H(11) C(33) 3.066 ? . 2_566 H(11) H(1) 3.435 ? . 2_566 H(11) H(2) 3.052 ? . 2_566 H(11) H(6) 3.463 ? . 2_566 H(11) H(23) 3.513 ? . 2_666 H(12) O(18) 3.440 ? . 2_566 H(12) O(19) 3.133 ? . 2_566 H(12) C(19) 3.487 ? . 2_566 H(12) C(33) 3.431 ? . 2_566 H(12) C(34) 3.092 ? . 2_566 H(12) C(35) 3.032 ? . 2_566 H(12) C(36) 3.352 ? . 2_566 H(12) H(3) 3.456 ? . 2_566 H(12) H(4) 3.318 ? . 2_566 H(12) H(6) 3.053 ? . 2_566 H(12) H(23) 3.442 ? . 2_666 H(13) O(17) 3.308 ? . 1_565 H(13) O(19) 2.957 ? . 2_566 H(13) O(21) 3.534 ? . 2_566 H(13) O(22) 2.721 ? . 1_565 H(13) C(19) 3.198 ? . 2_566 H(13) C(21) 3.528 ? . 2_566 H(13) C(22) 3.437 ? . 1_565 H(14) O(16) 2.998 ? . 1_565 H(14) O(23) 2.753 ? . 1_565 H(14) C(23) 3.256 ? . 1_565 H(16) O(3) 3.165 ? . 2_565 H(16) O(26) 3.550 ? . 2_665 H(17) O(3) 2.406 ? . 2_565 H(17) O(4) 2.670 ? . 2_565 H(17) O(30) 2.920 ? . 2_665 H(17) C(3) 3.155 ? . 2_565 H(17) C(4) 3.380 ? . 2_565 H(18) O(4) 2.953 ? . 2_565 H(18) O(28) 3.194 ? . . H(18) O(30) 3.408 ? . . H(18) C(28) 3.552 ? . . H(18) H(18) 3.352 ? . 2_665 H(19) O(4) 3.285 ? . 1_655 H(19) O(5) 3.244 ? . 1_655 H(19) O(29) 3.454 ? . . H(19) O(30) 2.864 ? . . H(19) C(4) 3.302 ? . 1_655 H(19) C(5) 3.151 ? . 1_655 H(19) C(29) 3.369 ? . . H(19) C(30) 3.138 ? . . H(20) O(5) 2.410 ? . 1_655 H(20) C(5) 3.087 ? . 1_655 H(21) Cl(1) 3.108 ? . 2_666 H(21) C(65) 3.382 ? . 2_666 H(21) C(66) 3.334 ? . 2_666 H(21) C(67) 3.538 ? . 2_666 H(21) H(29) 2.798 ? . 2_666 H(21) H(30) 2.673 ? . 2_666 H(21) H(31) 3.204 ? . 2_666 H(22) Cl(2) 3.317 ? . 2_666 H(22) O(21) 3.119 ? . 1_655 H(22) C(65) 3.121 ? . 2_666 H(22) C(66) 3.269 ? . 2_666 H(22) H(29) 2.604 ? . 2_666 H(22) H(30) 2.917 ? . 2_666 H(23) O(18) 3.361 ? . 1_655 H(23) O(21) 2.901 ? . 1_655 H(23) C(21) 3.258 ? . 1_655 H(23) C(43) 3.543 ? . 2_666 H(23) C(44) 3.198 ? . 2_666 H(23) C(45) 3.118 ? . 2_666 H(23) C(46) 3.342 ? . 2_666 H(23) H(11) 3.513 ? . 2_666 H(23) H(12) 3.442 ? . 2_666 H(24) O(6) 3.311 ? . 1_655 H(24) O(10) 3.099 ? . 2_665 H(24) O(18) 3.232 ? . 1_655 H(24) H(10) 3.553 ? . 2_666 H(25) O(12) 2.941 ? . 2_665 H(25) C(12) 3.201 ? . 2_665 H(25) H(9) 3.174 ? . 2_666 H(25) H(10) 3.430 ? . 2_666 H(26) O(12) 2.701 ? . 2_665 H(26) O(26) 3.048 ? . 2_665 H(26) C(12) 3.331 ? . 2_665 H(27) O(13) 3.365 ? . 2_665 H(27) O(25) 2.557 ? . 2_665 H(27) O(26) 3.070 ? . 2_665 H(27) O(27) 2.864 ? . 1_565 H(27) C(25) 2.927 ? . 2_665 H(27) C(26) 3.164 ? . 2_665 H(28) O(8) 2.762 ? . 1_665 H(28) O(13) 3.309 ? . 2_665 H(28) O(14) 3.492 ? . 1_665 H(28) O(23) 3.311 ? . 1_565 H(28) O(25) 3.484 ? . 2_665 H(28) O(27) 3.369 ? . 1_565 H(28) H(9) 3.453 ? . 2_666 H(29) Cl(1) 3.159 ? . . H(29) Cl(2) 3.113 ? . . H(29) O(23) 3.422 ? . 1_565 H(29) C(56) 3.314 ? . 2_666 H(29) C(57) 3.231 ? . 2_666 H(29) C(67) 3.586 ? . . H(29) H(9) 3.412 ? . 2_666 H(29) H(21) 2.798 ? . 2_666 H(29) H(22) 2.604 ? . 2_666 H(30) C(56) 2.841 ? . 2_666 H(30) C(57) 2.995 ? . 2_666 H(30) H(10) 3.006 ? . 2_666 H(30) H(21) 2.673 ? . 2_666 H(30) H(22) 2.917 ? . 2_666 H(31) O(5) 2.896 ? . 2_566 H(31) O(9) 2.994 ? . 2_566 H(31) O(29) 2.633 ? . 2_666 H(31) C(56) 3.587 ? . 2_666 H(31) H(21) 3.204 ? . 2_666 H(32) O(7) 2.551 ? . 1_665 H(32) O(9) 3.113 ? . 2_566 H(32) O(24) 2.993 ? . 2_666 H(32) O(29) 2.976 ? . 2_666 H(32) C(7) 3.320 ? . 1_665 # start Validation Reply Form _vrf_ABSTM02__compound-2 ; PROBLEM: The ratio of expected to reported Tmax/Tmin(RR) is > 2.00 RESPONSE: As the complex consisted of 9 Osmium and 9 silver atoms, concentrated in one moiety, the absorption correction could not be satisfactorily performed. ; _vrf_PLAT029__compound-2 ; PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.94 RESPONSE: The data were collected at omega of 28 degree, the coverage was unfortunately a bit low, 94% only. ; _vrf_PLAT201__compound-2 ; PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 98 RESPONSE: attempts have been made to refine the carbonyl ligands and the phenyl rings on the PPN cation but were unsuccessful. the carbonyl ligands for high nuclearity metal clusters are usually refined isotropically. ; # end Validation Reply Form #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== # Attachment 'CCDC644532--wt1348w-Bing056.cif' #============================================================================== data__compound-3 _database_code_depnum_ccdc_archive 'CCDC 644532' # wt1348w--Bing056Pale brown block #CCDC644532 #============================================================================== _audit_creation_date 2007-02-01 _audit_creation_method 'by CrystalStructure 3.6.0' _audit_update_record ? # CHEMICAL DATA _chemical_formula_sum 'C37 H30 Cl Ir O3 P2 ' _chemical_formula_moiety 'C37 H30 Cl Ir O3 P2 ' _chemical_formula_weight 812.26 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z #------------------------------------------------------------------------------ _cell_length_a 9.7904(13) _cell_length_b 9.9440(13) _cell_length_c 17.248(2) _cell_angle_alpha 96.101(2) _cell_angle_beta 91.039(2) _cell_angle_gamma 93.565(2) _cell_volume 1666.0(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10516 _cell_measurement_theta_min 1.2 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 301(1) #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.01 _exptl_crystal_density_diffrn 1.619 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 800.00 _exptl_absorpt_coefficient_mu 4.230 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.717 _exptl_absorpt_correction_T_max 0.959 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type CCD _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 10516 _diffrn_reflns_av_R_equivalents 0.031 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9451 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9451 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 14 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 sigma(F^2^). The weighted R-factor(wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 7236 _reflns_number_gt 6109 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0360 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 6122 _refine_ls_number_parameters 434 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0002Fo^2^ + \s(Fo^2^) + 0.0025]' _refine_ls_shift/su_max 0.0360 _refine_diff_density_max 2.03 _refine_diff_density_min -0.58 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; Ir Ir -1.444 7.990 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Cl Cl 0.148 0.159 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ir(1) Ir 0.79079(2) 0.76085(2) 0.265520(10) 0.03648(5) Uani 1.00 1 d . . . Cl(1) Cl 0.8837(3) 0.5578(4) 0.2148(2) 0.0519(8) Uani 0.59 1 d P A 1 Cl(2) Cl 0.9708(9) 0.8545(6) 0.3558(4) 0.085(2) Uani 0.41 1 d P A 2 P(1) P 0.68081(12) 0.65506(12) 0.36620(7) 0.0354(3) Uani 1.00 1 d . . . P(2) P 0.87779(13) 0.86345(13) 0.15726(7) 0.0418(3) Uani 1.00 1 d . . . O(1) O 1.021(1) 0.875(2) 0.3753(8) 0.123(6) Uiso 0.59 1 d P A 1 O(2) O 0.919(2) 0.5078(13) 0.2084(9) 0.094(6) Uiso 0.41 1 d P A 2 O(3) O 0.6070(4) 0.7735(5) 0.2119(3) 0.071(1) Uani 1.00 1 d . . . O(4) O 0.6311(4) 0.8883(4) 0.2731(2) 0.0573(12) Uani 1.00 1 d . . . C(1) C 0.6834(5) 0.7590(5) 0.4598(3) 0.0400(13) Uani 1.00 1 d . . . C(2) C 0.6833(8) 0.8968(6) 0.4626(4) 0.080(2) Uani 1.00 1 d . . . C(3) C 0.6841(11) 0.9766(7) 0.5333(4) 0.114(3) Uani 1.00 1 d . . . C(4) C 0.6897(8) 0.9194(7) 0.6019(4) 0.087(3) Uani 1.00 1 d . . . C(5) C 0.6893(7) 0.7833(7) 0.6001(3) 0.068(2) Uani 1.00 1 d . . . C(6) C 0.6876(6) 0.7019(6) 0.5297(3) 0.055(2) Uani 1.00 1 d . . . C(7) C 0.7487(5) 0.4962(5) 0.3878(3) 0.0411(13) Uani 1.00 1 d . . . C(8) C 0.8877(6) 0.4918(6) 0.4018(3) 0.060(2) Uani 1.00 1 d . . . C(9) C 0.9430(7) 0.3712(7) 0.4162(4) 0.074(2) Uani 1.00 1 d . . . C(10) C 0.8594(8) 0.2553(7) 0.4163(4) 0.075(2) Uani 1.00 1 d . . . C(11) C 0.7230(7) 0.2582(6) 0.4037(4) 0.071(2) Uani 1.00 1 d . . . C(12) C 0.6660(6) 0.3793(5) 0.3894(3) 0.055(2) Uani 1.00 1 d . . . C(13) C 0.5024(5) 0.6102(5) 0.3402(3) 0.0407(13) Uani 1.00 1 d . . . C(14) C 0.3981(5) 0.6498(6) 0.3891(3) 0.054(2) Uani 1.00 1 d . . . C(15) C 0.2627(6) 0.6111(7) 0.3679(5) 0.075(2) Uani 1.00 1 d . . . C(16) C 0.2328(7) 0.5300(8) 0.2996(5) 0.081(2) Uani 1.00 1 d . . . C(17) C 0.3365(7) 0.4885(7) 0.2516(4) 0.072(2) Uani 1.00 1 d . . . C(18) C 0.4717(6) 0.5295(6) 0.2708(3) 0.056(2) Uani 1.00 1 d . . . C(19) C 0.8642(6) 0.7479(5) 0.0682(3) 0.048(2) Uani 1.00 1 d . . . C(20) C 0.7457(7) 0.6655(7) 0.0512(4) 0.074(2) Uani 1.00 1 d . . . C(21) C 0.7355(9) 0.5714(8) -0.0149(4) 0.089(3) Uani 1.00 1 d . . . C(22) C 0.8458(10) 0.5615(8) -0.0631(4) 0.087(3) Uani 1.00 1 d . . . C(23) C 0.9637(9) 0.6441(8) -0.0486(4) 0.079(2) Uani 1.00 1 d . . . C(24) C 0.9716(7) 0.7363(6) 0.0171(3) 0.060(2) Uani 1.00 1 d . . . C(25) C 0.7869(6) 1.0102(5) 0.1361(3) 0.049(2) Uani 1.00 1 d . . . C(26) C 0.7287(7) 1.0213(6) 0.0640(3) 0.064(2) Uani 1.00 1 d . . . C(27) C 0.6600(8) 1.1347(8) 0.0503(5) 0.089(3) Uani 1.00 1 d . . . C(28) C 0.6509(8) 1.2363(7) 0.1093(5) 0.088(3) Uani 1.00 1 d . . . C(29) C 0.7100(8) 1.2287(6) 0.1815(4) 0.083(2) Uani 1.00 1 d . . . C(30) C 0.7768(7) 1.1149(6) 0.1954(4) 0.069(2) Uani 1.00 1 d . . . C(31) C 1.0584(5) 0.9187(5) 0.1657(3) 0.048(1) Uani 1.00 1 d . . . C(32) C 1.1093(7) 1.0452(6) 0.1477(3) 0.065(2) Uani 1.00 1 d . . . C(33) C 1.2505(7) 1.0778(7) 0.1532(4) 0.077(2) Uani 1.00 1 d . . . C(34) C 1.3395(7) 0.9885(7) 0.1760(4) 0.072(2) Uani 1.00 1 d . . . C(35) C 1.2893(6) 0.8637(7) 0.1942(4) 0.067(2) Uani 1.00 1 d . . . C(36) C 1.1504(6) 0.8291(6) 0.1899(3) 0.056(2) Uani 1.00 1 d . . . C(37) C 0.9419(11) 0.8189(13) 0.3321(7) 0.052(3) Uiso 0.59 1 d P A 1 C(38) C 0.880(2) 0.609(2) 0.2329(13) 0.075(8) Uiso 0.41 1 d P A 2 H(1) H 0.6827 0.9382 0.4154 0.096 Uiso 1.00 1 c R . . H(2) H 0.6807 1.0721 0.5342 0.136 Uiso 1.00 1 c R . . H(3) H 0.6938 0.9750 0.6504 0.104 Uiso 1.00 1 c R . . H(4) H 0.6903 0.7430 0.6477 0.081 Uiso 1.00 1 c R . . H(5) H 0.6892 0.6064 0.5293 0.066 Uiso 1.00 1 c R . . H(6) H 0.9459 0.5718 0.4015 0.072 Uiso 1.00 1 c R . . H(7) H 1.0386 0.3690 0.4259 0.089 Uiso 1.00 1 c R . . H(8) H 0.8975 0.1726 0.4253 0.090 Uiso 1.00 1 c R . . H(9) H 0.6655 0.1779 0.4046 0.085 Uiso 1.00 1 c R . . H(10) H 0.5700 0.3808 0.3807 0.066 Uiso 1.00 1 c R . . H(11) H 0.4192 0.7036 0.4372 0.064 Uiso 1.00 1 c R . . H(12) H 0.1910 0.6406 0.4007 0.090 Uiso 1.00 1 c R . . H(13) H 0.1403 0.5025 0.2853 0.097 Uiso 1.00 1 c R . . H(14) H 0.3150 0.4311 0.2049 0.087 Uiso 1.00 1 c R . . H(15) H 0.5426 0.5027 0.2368 0.067 Uiso 1.00 1 c R . . H(16) H 0.6705 0.6733 0.0850 0.089 Uiso 1.00 1 c R . . H(17) H 0.6541 0.5152 -0.0264 0.107 Uiso 1.00 1 c R . . H(18) H 0.8405 0.4960 -0.1075 0.105 Uiso 1.00 1 c R . . H(19) H 1.0380 0.6376 -0.0832 0.095 Uiso 1.00 1 c R . . H(20) H 1.0527 0.7934 0.0277 0.073 Uiso 1.00 1 c R . . H(21) H 0.7356 0.9503 0.0231 0.077 Uiso 1.00 1 c R . . H(22) H 0.6199 1.1415 0.0004 0.106 Uiso 1.00 1 c R . . H(23) H 0.6028 1.3136 0.1004 0.106 Uiso 1.00 1 c R . . H(24) H 0.7050 1.3014 0.2216 0.099 Uiso 1.00 1 c R . . H(25) H 0.8159 1.1083 0.2455 0.083 Uiso 1.00 1 c R . . H(26) H 1.0488 1.1087 0.1318 0.077 Uiso 1.00 1 c R . . H(27) H 1.2852 1.1640 0.1407 0.092 Uiso 1.00 1 c R . . H(28) H 1.4351 1.0123 0.1794 0.087 Uiso 1.00 1 c R . . H(29) H 1.3507 0.8007 0.2098 0.080 Uiso 1.00 1 c R . . H(30) H 1.1170 0.7432 0.2035 0.067 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ir(1) 0.03816(10) 0.03873(10) 0.03325(10) 0.00438(7) 0.00482(7) 0.00539(7) Cl(1) 0.062(2) 0.048(2) 0.046(1) 0.005(1) 0.0090(11) 0.0065(13) Cl(2) 0.108(5) 0.079(4) 0.064(4) -0.018(4) 0.028(3) -0.000(3) P(1) 0.0358(6) 0.0354(6) 0.0351(6) 0.0037(5) 0.0036(5) 0.0027(5) P(2) 0.0489(7) 0.0419(7) 0.0353(6) 0.0043(6) 0.0071(5) 0.0058(5) O(3) 0.048(2) 0.099(4) 0.071(3) 0.010(2) -0.001(2) 0.030(3) O(4) 0.061(2) 0.058(2) 0.058(2) 0.019(2) 0.016(2) 0.018(2) C(1) 0.042(3) 0.041(3) 0.035(2) -0.001(2) 0.003(2) -0.001(2) C(2) 0.146(7) 0.044(3) 0.049(3) 0.008(4) 0.023(4) 0.002(3) C(3) 0.234(11) 0.043(4) 0.062(4) 0.008(5) 0.027(6) -0.008(3) C(4) 0.131(7) 0.078(5) 0.045(4) -0.011(5) 0.016(4) -0.015(3) C(5) 0.087(5) 0.076(4) 0.038(3) -0.007(4) 0.001(3) 0.006(3) C(6) 0.066(4) 0.053(3) 0.048(3) 0.004(3) 0.005(3) 0.007(3) C(7) 0.050(3) 0.040(3) 0.036(2) 0.008(2) 0.007(2) 0.007(2) C(8) 0.048(3) 0.065(4) 0.070(4) 0.009(3) 0.003(3) 0.020(3) C(9) 0.058(4) 0.082(5) 0.091(5) 0.031(3) 0.005(3) 0.030(4) C(10) 0.101(5) 0.061(4) 0.070(4) 0.038(4) 0.007(4) 0.023(3) C(11) 0.091(5) 0.044(3) 0.081(4) 0.008(3) 0.005(4) 0.020(3) C(12) 0.056(3) 0.047(3) 0.062(3) 0.004(3) 0.001(3) 0.013(3) C(13) 0.038(2) 0.038(3) 0.047(3) 0.001(2) -0.001(2) 0.011(2) C(14) 0.043(3) 0.057(3) 0.062(3) 0.005(2) 0.009(3) 0.013(3) C(15) 0.044(3) 0.087(5) 0.098(5) 0.006(3) 0.005(3) 0.029(4) C(16) 0.046(4) 0.097(5) 0.104(6) -0.010(3) -0.022(4) 0.045(5) C(17) 0.072(4) 0.072(4) 0.070(4) -0.015(3) -0.028(4) 0.014(3) C(18) 0.055(3) 0.060(4) 0.053(3) 0.001(3) -0.004(3) 0.008(3) C(19) 0.062(3) 0.050(3) 0.035(3) 0.011(3) 0.002(2) 0.006(2) C(20) 0.087(5) 0.084(5) 0.049(3) 0.001(4) 0.004(3) -0.002(3) C(21) 0.115(7) 0.081(5) 0.066(4) -0.008(5) -0.026(4) -0.005(4) C(22) 0.141(8) 0.075(5) 0.047(4) 0.044(5) -0.016(4) -0.008(3) C(23) 0.108(6) 0.091(5) 0.043(3) 0.040(5) 0.010(4) 0.003(3) C(24) 0.076(4) 0.064(4) 0.043(3) 0.016(3) 0.008(3) 0.006(3) C(25) 0.056(3) 0.045(3) 0.047(3) 0.007(2) 0.012(2) 0.011(2) C(26) 0.082(4) 0.064(4) 0.048(3) 0.021(3) 0.001(3) 0.010(3) C(27) 0.106(6) 0.092(6) 0.076(5) 0.037(5) 0.004(4) 0.032(4) C(28) 0.110(6) 0.058(4) 0.105(6) 0.030(4) 0.014(5) 0.025(4) C(29) 0.120(6) 0.049(4) 0.082(5) 0.029(4) 0.012(4) 0.005(3) C(30) 0.095(5) 0.052(4) 0.061(4) 0.017(3) 0.006(3) 0.005(3) C(31) 0.050(3) 0.052(3) 0.041(3) -0.001(2) 0.009(2) 0.003(2) C(32) 0.069(4) 0.063(4) 0.063(4) -0.007(3) 0.008(3) 0.017(3) C(33) 0.074(4) 0.072(5) 0.083(5) -0.023(4) 0.007(4) 0.016(4) C(34) 0.053(4) 0.094(5) 0.068(4) -0.015(4) 0.008(3) 0.008(4) C(35) 0.053(3) 0.076(4) 0.072(4) 0.006(3) 0.010(3) 0.009(3) C(36) 0.050(3) 0.062(4) 0.057(3) 0.001(3) 0.012(3) 0.011(3) #============================================================================== _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SAINT (Bruker, 1999)' _computing_data_reduction 'SAINT & CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2004)' _computing_structure_solution 'DIRDIF99-PATTY (Beurskens et al., 1999)' _computing_structure_refinement 'CRYSTALS (Watkin et al., 1996)' _computing_publication_material 'CrystalStructure 3.6.0' _computing_molecular_graphics 'ORTEP-II (Johnson, 1976)' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Ir(1) Cl(1) 2.356(3) ? . . Ir(1) Cl(2) 2.405(7) ? . . Ir(1) P(1) 2.366(1) ? . . Ir(1) P(2) 2.368(1) ? . . Ir(1) O(3) 2.025(4) ? . . Ir(1) O(4) 2.070(4) ? . . Ir(1) C(37) 1.88(1) ? . . Ir(1) C(38) 1.83(2) ? . . Cl(1) O(2) 0.63(1) ? . . Cl(1) C(38) 0.57(2) ? . . Cl(2) O(1) 0.60(2) ? . . Cl(2) C(37) 0.57(1) ? . . P(1) C(1) 1.821(4) ? . . P(1) C(7) 1.823(5) ? . . P(1) C(13) 1.812(5) ? . . P(2) C(19) 1.816(5) ? . . P(2) C(25) 1.821(6) ? . . P(2) C(31) 1.817(5) ? . . O(1) C(37) 1.14(2) ? . . O(2) C(38) 1.14(2) ? . . O(3) O(4) 1.475(6) ? . . C(1) C(2) 1.367(8) ? . . C(1) C(6) 1.386(7) ? . . C(2) C(3) 1.382(9) ? . . C(2) H(1) 0.9500 ? . . C(3) C(4) 1.37(1) ? . . C(3) H(2) 0.9500 ? . . C(4) C(5) 1.35(1) ? . . C(4) H(3) 0.9500 ? . . C(5) C(6) 1.386(8) ? . . C(5) H(4) 0.9500 ? . . C(6) H(5) 0.9500 ? . . C(7) C(8) 1.381(7) ? . . C(7) C(12) 1.378(7) ? . . C(8) C(9) 1.39(1) ? . . C(8) H(6) 0.9500 ? . . C(9) C(10) 1.37(1) ? . . C(9) H(7) 0.9500 ? . . C(10) C(11) 1.35(1) ? . . C(10) H(8) 0.9500 ? . . C(11) C(12) 1.401(9) ? . . C(11) H(9) 0.9500 ? . . C(12) H(10) 0.9500 ? . . C(13) C(14) 1.386(7) ? . . C(13) C(18) 1.385(7) ? . . C(14) C(15) 1.388(8) ? . . C(14) H(11) 0.9500 ? . . C(15) C(16) 1.37(1) ? . . C(15) H(12) 0.9500 ? . . C(16) C(17) 1.38(1) ? . . C(16) H(13) 0.9500 ? . . C(17) C(18) 1.385(9) ? . . C(17) H(14) 0.9500 ? . . C(18) H(15) 0.9500 ? . . C(19) C(20) 1.386(9) ? . . C(19) C(24) 1.386(8) ? . . C(20) C(21) 1.393(9) ? . . C(20) H(16) 0.9500 ? . . C(21) C(22) 1.38(1) ? . . C(21) H(17) 0.9500 ? . . C(22) C(23) 1.38(1) ? . . C(22) H(18) 0.9500 ? . . C(23) C(24) 1.378(8) ? . . C(23) H(19) 0.9500 ? . . C(24) H(20) 0.9500 ? . . C(25) C(26) 1.377(8) ? . . C(25) C(30) 1.388(8) ? . . C(26) C(27) 1.39(1) ? . . C(26) H(21) 0.9500 ? . . C(27) C(28) 1.36(1) ? . . C(27) H(22) 0.9500 ? . . C(28) C(29) 1.37(1) ? . . C(28) H(23) 0.9500 ? . . C(29) C(30) 1.38(1) ? . . C(29) H(24) 0.9500 ? . . C(30) H(25) 0.9500 ? . . C(31) C(32) 1.393(8) ? . . C(31) C(36) 1.394(8) ? . . C(32) C(33) 1.400(9) ? . . C(32) H(26) 0.9500 ? . . C(33) C(34) 1.36(1) ? . . C(33) H(27) 0.9500 ? . . C(34) C(35) 1.38(1) ? . . C(34) H(28) 0.9500 ? . . C(35) C(36) 1.381(8) ? . . C(35) H(29) 0.9500 ? . . C(36) H(30) 0.9500 ? . . H(22) C(27) 0.9500 ? . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 Cl(2) Ir(1) Cl(1) 100.6(2) ? . . . P(1) Ir(1) Cl(1) 92.29(8) ? . . . P(2) Ir(1) Cl(1) 88.59(8) ? . . . Ir(1) Cl(1) O(2) 165(1) ? . . . O(3) Ir(1) Cl(1) 108.5(1) ? . . . O(4) Ir(1) Cl(1) 150.5(1) ? . . . C(37) Ir(1) Cl(1) 94.7(4) ? . . . C(38) Ir(1) Cl(1) 6.4(6) ? . . . P(1) Ir(1) Cl(2) 90.2(2) ? . . . P(2) Ir(1) Cl(2) 95.7(2) ? . . . Ir(1) Cl(2) O(1) 172(1) ? . . . O(3) Ir(1) Cl(2) 150.8(2) ? . . . O(4) Ir(1) Cl(2) 108.8(2) ? . . . C(37) Ir(1) Cl(2) 5.9(4) ? . . . C(38) Ir(1) Cl(2) 94.3(7) ? . . . P(2) Ir(1) P(1) 173.78(4) ? . . . O(3) Ir(1) P(1) 90.0(1) ? . . . O(4) Ir(1) P(1) 85.4(1) ? . . . C(37) Ir(1) P(1) 91.0(4) ? . . . C(38) Ir(1) P(1) 92.5(6) ? . . . Ir(1) P(1) C(1) 114.4(2) ? . . . Ir(1) P(1) C(7) 115.4(2) ? . . . Ir(1) P(1) C(13) 110.6(2) ? . . . O(3) Ir(1) P(2) 83.9(1) ? . . . O(4) Ir(1) P(2) 90.8(1) ? . . . C(37) Ir(1) P(2) 95.1(4) ? . . . C(38) Ir(1) P(2) 89.0(7) ? . . . Ir(1) P(2) C(19) 112.0(2) ? . . . Ir(1) P(2) C(25) 113.2(2) ? . . . Ir(1) P(2) C(31) 114.8(2) ? . . . Ir(1) O(3) O(4) 70.5(2) ? . . . O(4) Ir(1) O(3) 42.2(2) ? . . . C(37) Ir(1) O(3) 156.7(4) ? . . . C(38) Ir(1) O(3) 114.9(6) ? . . . Ir(1) O(4) O(3) 67.3(2) ? . . . C(37) Ir(1) O(4) 114.7(4) ? . . . C(38) Ir(1) O(4) 156.8(6) ? . . . Ir(1) C(37) Cl(2) 154(1) ? . . . Ir(1) C(37) O(1) 167(1) ? . . . C(38) Ir(1) C(37) 88.4(7) ? . . . Ir(1) C(38) Cl(1) 152(2) ? . . . Ir(1) C(38) O(2) 170(1) ? . . . C(38) Cl(1) O(2) 144(2) ? . . . C(37) Cl(2) O(1) 153(2) ? . . . P(1) C(1) C(2) 120.1(4) ? . . . P(1) C(1) C(6) 121.6(4) ? . . . C(7) P(1) C(1) 104.7(2) ? . . . C(13) P(1) C(1) 106.5(2) ? . . . P(1) C(7) C(8) 119.2(4) ? . . . P(1) C(7) C(12) 122.0(4) ? . . . C(13) P(1) C(7) 104.3(2) ? . . . P(1) C(13) C(14) 121.8(4) ? . . . P(1) C(13) C(18) 118.3(4) ? . . . P(2) C(19) C(20) 119.9(4) ? . . . P(2) C(19) C(24) 121.6(4) ? . . . C(25) P(2) C(19) 105.5(2) ? . . . C(31) P(2) C(19) 104.1(2) ? . . . P(2) C(25) C(26) 122.6(4) ? . . . P(2) C(25) C(30) 118.3(4) ? . . . C(31) P(2) C(25) 106.5(2) ? . . . P(2) C(31) C(32) 123.0(4) ? . . . P(2) C(31) C(36) 118.4(4) ? . . . C(6) C(1) C(2) 118.3(5) ? . . . C(1) C(2) H(1) 119.6641 ? . . . C(1) C(2) C(3) 120.7(6) ? . . . C(1) C(6) H(5) 119.8132 ? . . . C(1) C(6) C(5) 120.4(5) ? . . . H(1) C(2) C(3) 119.6640 ? . . . C(2) C(3) C(4) 120.6(6) ? . . . C(2) C(3) H(2) 119.7071 ? . . . C(3) C(4) C(5) 119.4(6) ? . . . H(2) C(3) C(4) 119.7077 ? . . . C(3) C(4) H(3) 120.3120 ? . . . C(4) C(5) C(6) 120.6(6) ? . . . H(3) C(4) C(5) 120.3119 ? . . . C(4) C(5) H(4) 119.6757 ? . . . C(5) C(6) H(5) 119.8125 ? . . . H(4) C(5) C(6) 119.6759 ? . . . C(7) C(8) H(6) 119.7274 ? . . . C(12) C(7) C(8) 118.7(5) ? . . . C(7) C(8) C(9) 120.5(5) ? . . . C(7) C(12) H(10) 119.8990 ? . . . C(7) C(12) C(11) 120.2(5) ? . . . H(6) C(8) C(9) 119.7268 ? . . . C(8) C(9) C(10) 119.9(6) ? . . . C(8) C(9) H(7) 120.0339 ? . . . C(9) C(10) C(11) 120.3(6) ? . . . H(7) C(9) C(10) 120.0339 ? . . . C(9) C(10) H(8) 119.8576 ? . . . C(10) C(11) C(12) 120.3(6) ? . . . H(8) C(10) C(11) 119.8574 ? . . . C(10) C(11) H(9) 119.8577 ? . . . C(11) C(12) H(10) 119.8989 ? . . . H(9) C(11) C(12) 119.8573 ? . . . C(18) C(13) C(14) 119.9(5) ? . . . C(13) C(14) H(11) 119.9342 ? . . . C(13) C(14) C(15) 120.1(5) ? . . . C(13) C(18) H(15) 120.3832 ? . . . C(13) C(18) C(17) 119.2(5) ? . . . H(11) C(14) C(15) 119.9344 ? . . . C(14) C(15) C(16) 119.8(6) ? . . . C(14) C(15) H(12) 120.0981 ? . . . C(15) C(16) C(17) 120.1(6) ? . . . H(12) C(15) C(16) 120.0986 ? . . . C(15) C(16) H(13) 119.9374 ? . . . C(16) C(17) C(18) 120.8(6) ? . . . H(13) C(16) C(17) 119.9373 ? . . . C(16) C(17) H(14) 119.6216 ? . . . C(17) C(18) H(15) 120.3833 ? . . . H(14) C(17) C(18) 119.6217 ? . . . C(24) C(19) C(20) 118.5(5) ? . . . C(19) C(20) H(16) 119.5475 ? . . . C(19) C(20) C(21) 120.9(6) ? . . . C(19) C(24) H(20) 119.1749 ? . . . C(19) C(24) C(23) 121.7(6) ? . . . H(16) C(20) C(21) 119.5474 ? . . . C(20) C(21) C(22) 118.7(7) ? . . . C(20) C(21) H(17) 120.6748 ? . . . C(21) C(22) C(23) 121.7(6) ? . . . H(17) C(21) C(22) 120.6746 ? . . . C(21) C(22) H(18) 119.1434 ? . . . C(22) C(23) C(24) 118.6(7) ? . . . H(18) C(22) C(23) 119.1436 ? . . . C(22) C(23) H(19) 120.7026 ? . . . C(23) C(24) H(20) 119.1747 ? . . . H(19) C(23) C(24) 120.7029 ? . . . C(30) C(25) C(26) 119.1(5) ? . . . C(25) C(26) H(21) 119.5632 ? . . . C(25) C(26) C(27) 120.9(6) ? . . . C(25) C(30) H(25) 119.9420 ? . . . C(25) C(30) C(29) 120.1(6) ? . . . H(21) C(26) C(27) 119.5629 ? . . . C(26) C(27) C(28) 119.2(7) ? . . . C(26) C(27) H(22) 120.4214 ? . . . C(27) C(28) C(29) 121.1(7) ? . . . H(22) C(27) C(28) 120.4213 ? . . . C(27) C(28) H(23) 119.4470 ? . . . C(28) C(29) C(30) 119.7(6) ? . . . H(23) C(28) C(29) 119.4463 ? . . . C(28) C(29) H(24) 120.1719 ? . . . C(29) C(30) H(25) 119.9422 ? . . . H(24) C(29) C(30) 120.1716 ? . . . C(36) C(31) C(32) 118.6(5) ? . . . C(31) C(32) H(26) 120.3521 ? . . . C(31) C(32) C(33) 119.3(6) ? . . . C(31) C(36) H(30) 119.5879 ? . . . C(31) C(36) C(35) 120.8(6) ? . . . H(26) C(32) C(33) 120.3515 ? . . . C(32) C(33) C(34) 121.5(6) ? . . . C(32) C(33) H(27) 119.2580 ? . . . C(33) C(34) C(35) 119.3(6) ? . . . H(27) C(33) C(34) 119.2584 ? . . . C(33) C(34) H(28) 120.3627 ? . . . C(34) C(35) C(36) 120.5(6) ? . . . H(28) C(34) C(35) 120.3627 ? . . . C(34) C(35) H(29) 119.7333 ? . . . C(35) C(36) H(30) 119.5883 ? . . . H(29) C(35) C(36) 119.7336 ? . . .