# Electronic Supplementary Material (ESI) for Metallomics # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Metallomics _journal_coden_cambridge 1400 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email shadjika@uoi.gr _publ_contact_author_name 'Sotiris Hadjikakou' loop_ _publ_author_name 'Sotiris Hadjikakou' C.Banti A.Giannoulis N.Kourkoumelis A.Owczarzak M.Poyraz M.Kubicki K.Charalabopoulos data_shelxl _database_code_depnum_ccdc_archive 'CCDC 854853' #TrackingRef '- 1_s013_F.cif' _audit_update_record ; 2011-11-18 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C43 H35 Ag O3 P2' _chemical_formula_weight 769.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.5473(2) _cell_length_b 18.9633(3) _cell_length_c 16.9260(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.798(2) _cell_angle_gamma 90.00 _cell_volume 3662.76(11) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used 13660 _cell_measurement_theta_min 3.5205 _cell_measurement_theta_max 73.5499 _exptl_crystal_description block _exptl_crystal_colour gold _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.395 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1576 _exptl_absorpt_coefficient_mu 5.543 _exptl_absorpt_correction_T_min 0.46927 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 130.1 _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Single source at offset), Atlas' _diffrn_detector_area_resol_mean 10.5357 _diffrn_measurement_method \w-scan _diffrn_reflns_number 18822 _diffrn_reflns_av_R_equivalents 0.0261 _diffrn_reflns_av_sigmaI/netI 0.0407 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.52 _diffrn_reflns_theta_max 73.70 _reflns_number_total 10653 _reflns_number_gt 9908 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro (Agilent)' _computing_cell_refinement 'CrysAlisPro (Agilent)' _computing_data_reduction 'CrysAlisPro (Agilent)' _computing_structure_solution Sir-92 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Mercury 2.4' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1294P)^2^+50.9377P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.485(15) _refine_ls_number_reflns 10653 _refine_ls_number_parameters 883 _refine_ls_number_restraints 19 _refine_ls_R_factor_all 0.0911 _refine_ls_R_factor_gt 0.0862 _refine_ls_wR_factor_ref 0.2486 _refine_ls_wR_factor_gt 0.2447 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_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 Ag1 Ag 0.59975(8) 0.70974(5) -0.29786(6) 0.0303(2) Uani 1 1 d . . . Ag2 Ag 0.90054(9) 0.73681(5) 0.17663(6) 0.0326(3) Uani 1 1 d . . . P1A P 0.5055(3) 0.6828(2) -0.1847(2) 0.0290(7) Uani 1 1 d . . . P2C P 0.9547(3) 0.6181(2) 0.2172(2) 0.0303(8) Uani 1 1 d . . . P1B P 0.6001(3) 0.8000(2) -0.3966(2) 0.0307(8) Uani 1 1 d . . . P2D P 0.9701(3) 0.8172(2) 0.0807(2) 0.0291(7) Uani 1 1 d . . . O2TA O 0.7653(9) 0.6313(5) -0.2992(6) 0.035(2) Uani 1 1 d . . . O2TC O 0.8956(8) 0.8049(5) 0.3019(6) 0.035(2) Uani 1 1 d . . . O4T2 O 0.6100(9) 1.0519(6) 0.4298(6) 0.041(2) Uani 1 1 d . . . H4T2 H 0.5444 1.0631 0.4044 0.061 Uiso 1 1 calc R . . 01TC O 0.7300(9) 0.7918(6) 0.2204(6) 0.036(2) Uani 1 1 d . . . O1TA O 0.5959(9) 0.5967(5) -0.3681(6) 0.034(2) Uani 1 1 d . . . O4T1 O 0.8986(10) 0.3195(6) -0.3927(6) 0.040(2) Uani 1 1 d . . . H4T1 H 0.9681 0.3161 -0.3695 0.059 Uiso 1 1 calc R . . C1A3 C 0.5537(11) 0.7365(8) -0.0972(8) 0.029(3) Uani 1 1 d . . . C1C1 C 0.8525(12) 0.5514(8) 0.1705(7) 0.030(3) Uani 1 1 d U . . C1T1 C 0.7552(13) 0.5178(8) -0.3560(9) 0.033(3) Uani 1 1 d . . . C1A2 C 0.5179(13) 0.5927(7) -0.1499(9) 0.030(3) Uani 1 1 d . . . C6A2 C 0.6189(12) 0.5561(8) -0.1592(8) 0.030(3) Uani 1 1 d . . . H6A2 H 0.6798 0.5783 -0.1820 0.036 Uiso 1 1 calc R . . C1D1 C 0.9203(12) 0.8029(8) -0.0271(8) 0.029(3) Uani 1 1 d . . . C2T2 C 0.8051(12) 0.9106(8) 0.3883(8) 0.030(3) Uani 1 1 d . . . H2T2 H 0.8788 0.8914 0.4109 0.036 Uiso 1 1 calc R . . C1B3 C 0.5302(13) 0.7642(8) -0.4930(9) 0.035(3) Uani 1 1 d . . . C6C3 C 1.1143(15) 0.5951(12) 0.1141(10) 0.055(5) Uani 1 1 d . . . H021 H 1.0584 0.6197 0.0771 0.066 Uiso 1 1 calc R . . C6T2 C 0.6355(13) 0.9096(8) 0.2872(8) 0.033(3) Uani 1 1 d . . . H6T2 H 0.5936 0.8900 0.2395 0.040 Uiso 1 1 calc R . . C3T2 C 0.7578(13) 0.9683(8) 0.4246(9) 0.034(3) Uani 1 1 d . . . H3T2 H 0.8003 0.9884 0.4717 0.041 Uiso 1 1 calc R . . C3T1 C 0.9198(13) 0.4353(8) -0.3332(9) 0.035(3) Uani 1 1 d . . . H3T1 H 0.9987 0.4259 -0.3105 0.043 Uiso 1 1 calc R . . C1D2 C 0.9638(12) 0.9127(8) 0.0941(9) 0.030(3) Uani 1 1 d . . . C4A3 C 0.6375(12) 0.8192(8) 0.0355(7) 0.028(3) Uani 1 1 d U . . H4A3 H 0.6636 0.8480 0.0807 0.033 Uiso 1 1 calc R . . C5A2 C 0.6292(15) 0.4856(8) -0.1343(10) 0.040(4) Uani 1 1 d . . . H5A2 H 0.6971 0.4596 -0.1417 0.048 Uiso 1 1 calc R . . C4T2 C 0.6533(13) 0.9955(8) 0.3936(8) 0.032(3) Uani 1 1 d . . . C1B2 C 0.7501(11) 0.8248(8) -0.4080(8) 0.030(3) Uani 1 1 d . . . C2B2 C 0.8173(13) 0.7768(8) -0.4426(10) 0.041(4) Uani 1 1 d . . . H2B2 H 0.7830 0.7338 -0.4635 0.049 Uiso 1 1 calc R . . C1D3 C 1.1297(14) 0.8038(9) 0.0994(9) 0.037(3) Uani 1 1 d . . . C2T1 C 0.8690(13) 0.5005(9) -0.3206(9) 0.038(3) Uani 1 1 d . . . H2T1 H 0.9132 0.5341 -0.2869 0.046 Uiso 1 1 calc R . . C5C2 C 1.0520(14) 0.6340(10) 0.4574(10) 0.044(4) Uani 1 1 d . . . H5C2 H 1.1108 0.6589 0.4919 0.053 Uiso 1 1 calc R . . C6A3 C 0.5788(13) 0.8073(8) -0.1033(9) 0.034(3) Uani 1 1 d . . . H6A3 H 0.5653 0.8295 -0.1542 0.041 Uiso 1 1 calc R . . C5D1 C 0.8600(13) 0.7224(8) -0.1322(9) 0.040(4) Uani 1 1 d . . . H5D1 H 0.8433 0.6753 -0.1494 0.048 Uiso 1 1 calc R . . C6T1 C 0.6900(13) 0.4640(10) -0.4032(9) 0.040(4) Uani 1 1 d . . . H6T1 H 0.6114 0.4730 -0.4269 0.048 Uiso 1 1 calc R . . C5B2 C 0.9192(15) 0.9005(11) -0.3809(10) 0.051(4) Uani 1 1 d . . . H5B2 H 0.9544 0.9429 -0.3591 0.061 Uiso 1 1 calc R . . C5D3 C 1.3046(15) 0.8044(9) 0.1979(8) 0.039(4) Uani 1 1 d . . . H5D3 H 1.3421 0.8128 0.2511 0.047 Uiso 1 1 calc R . . C2B3 C 0.4446(13) 0.7184(9) -0.4947(8) 0.038(4) Uani 1 1 d . . . H2B3 H 0.4202 0.7054 -0.4456 0.046 Uiso 1 1 calc R . . C2B1 C 0.5389(13) 0.9432(8) -0.4260(10) 0.037(3) Uani 1 1 d . . . H2B1 H 0.5858 0.9406 -0.4673 0.045 Uiso 1 1 calc R . . C1B1 C 0.5257(13) 0.8845(8) -0.3812(10) 0.038(4) Uani 1 1 d . . . C1T2 C 0.7437(11) 0.8822(9) 0.3199(8) 0.032(3) Uani 1 1 d . . . C2A1 C 0.2940(14) 0.6583(10) -0.2807(10) 0.045(4) Uani 1 1 d . . . H2A1 H 0.3404 0.6308 -0.3108 0.054 Uiso 1 1 calc R . . C1C2 C 0.9612(13) 0.6031(8) 0.3264(8) 0.031(3) Uani 1 1 d . . . C6A1 C 0.2787(11) 0.7351(9) -0.1696(8) 0.037(3) Uani 1 1 d . . . H6A1 H 0.3118 0.7610 -0.1236 0.044 Uiso 1 1 calc R . . C5B1 C 0.3976(15) 0.9508(11) -0.3078(10) 0.048(4) Uani 1 1 d . . . H5B1 H 0.3478 0.9522 -0.2681 0.057 Uiso 1 1 calc R . . C3D2 C 0.8781(14) 1.0122(10) 0.1523(10) 0.043(4) Uani 1 1 d . . . H3D2 H 0.8221 1.0304 0.1826 0.051 Uiso 1 1 calc R . . C3B1 C 0.4848(15) 1.0068(9) -0.4120(11) 0.046(4) Uani 1 1 d . . . H3B1 H 0.4961 1.0474 -0.4428 0.055 Uiso 1 1 calc R . . C2C2 C 0.8895(12) 0.5583(9) 0.3588(10) 0.037(3) Uani 1 1 d . . . H2C2 H 0.8332 0.5315 0.3244 0.045 Uiso 1 1 calc R . . C3A3 C 0.6149(12) 0.7493(8) 0.0452(8) 0.033(3) Uani 1 1 d . . . H3A3 H 0.6277 0.7295 0.0973 0.039 Uiso 1 1 calc R . . C3A2 C 0.4428(14) 0.4926(9) -0.0880(9) 0.038(4) Uani 1 1 d . . . H3A2 H 0.3826 0.4714 -0.0636 0.045 Uiso 1 1 calc R . . C4A2 C 0.5414(15) 0.4525(8) -0.0987(9) 0.040(4) Uani 1 1 d . . . H4A2 H 0.5486 0.4046 -0.0824 0.048 Uiso 1 1 calc R . . C4B3 C 0.4290(14) 0.7054(10) -0.6356(10) 0.049(4) Uani 1 1 d . . . H4B3 H 0.3955 0.6836 -0.6844 0.059 Uiso 1 1 calc R . . C054 C 0.7947(13) 0.8207(8) 0.2814(9) 0.034(3) Uani 1 1 d . . . C5T1 C 0.7391(13) 0.4000(9) -0.4147(10) 0.039(4) Uani 1 1 d . . . H5T1 H 0.6954 0.3654 -0.4471 0.046 Uiso 1 1 calc R . . C6B2 C 0.8036(14) 0.8864(9) -0.3756(10) 0.042(4) Uani 1 1 d . . . H6B2 H 0.7598 0.9190 -0.3495 0.050 Uiso 1 1 calc R . . C6B3 C 0.5678(13) 0.7861(10) -0.5659(8) 0.039(4) Uani 1 1 d . . . H6B3 H 0.6257 0.8216 -0.5665 0.046 Uiso 1 1 calc R . . C11T C 0.6996(15) 0.5837(8) -0.3434(10) 0.039(4) Uani 1 1 d . . . C4A1 C 0.1062(12) 0.7028(11) -0.2645(8) 0.045(4) Uani 1 1 d . . . H4A1 H 0.0240 0.7054 -0.2817 0.054 Uiso 1 1 calc R . . C4D1 C 0.8507(12) 0.7767(9) -0.1884(8) 0.033(3) Uani 1 1 d . . . H4D1 H 0.8266 0.7667 -0.2435 0.039 Uiso 1 1 calc R . . C4C2 C 0.9812(16) 0.5913(10) 0.4883(11) 0.050(4) Uani 1 1 d . . . H4C2 H 0.9874 0.5876 0.5448 0.059 Uiso 1 1 calc R . . C2D2 C 0.8815(13) 0.9398(8) 0.1376(9) 0.036(3) Uani 1 1 d . . . H2D2 H 0.8275 0.9092 0.1573 0.044 Uiso 1 1 calc R . . C2A2 C 0.4316(12) 0.5622(8) -0.1122(9) 0.035(3) Uani 1 1 d . . . H2A2 H 0.3654 0.5890 -0.1031 0.042 Uiso 1 1 calc R . . C4T1 C 0.8556(13) 0.3854(9) -0.3783(9) 0.039(4) Uani 1 1 d . . . C2D3 C 1.1915(16) 0.7732(11) 0.0432(11) 0.055(5) Uani 1 1 d . . . H2D3 H 1.1538 0.7622 -0.0092 0.066 Uiso 1 1 calc R . . C6B1 C 0.4583(15) 0.8877(9) -0.3236(10) 0.043(4) Uani 1 1 d . . . H6B1 H 0.4506 0.8469 -0.2922 0.052 Uiso 1 1 calc R . . C2D1 C 0.9140(13) 0.8580(8) -0.0826(9) 0.034(3) Uani 1 1 d . . . H2D1 H 0.9349 0.9047 -0.0656 0.041 Uiso 1 1 calc R . . C3D1 C 0.8759(15) 0.8430(10) -0.1644(11) 0.048(4) Uani 1 1 d . . . H3D1 H 0.8682 0.8802 -0.2024 0.058 Uiso 1 1 calc R . . C4C3 C 1.3015(15) 0.5385(10) 0.1450(12) 0.052(5) Uani 1 1 d . . . H4C3 H 1.3734 0.5245 0.1289 0.062 Uiso 1 1 calc R . . C3B2 C 0.9313(16) 0.7901(13) -0.4471(11) 0.062(6) Uani 1 1 d . . . H3B2 H 0.9757 0.7559 -0.4705 0.074 Uiso 1 1 calc R . . C4B2 C 0.9847(16) 0.8523(9) -0.4184(11) 0.048(4) Uani 1 1 d . . . H4B2 H 1.0637 0.8621 -0.4241 0.058 Uiso 1 1 calc R . . C3C3 C 1.2832(14) 0.5290(12) 0.2248(11) 0.053(5) Uani 1 1 d . . . H3C3 H 1.3395 0.5050 0.2620 0.064 Uiso 1 1 calc R . . C6D3 C 1.1836(14) 0.8184(9) 0.1748(10) 0.042(4) Uani 1 1 d . . . H6D3 H 1.1396 0.8383 0.2124 0.051 Uiso 1 1 calc R . . C5T2 C 0.5890(12) 0.9654(9) 0.3244(9) 0.033(3) Uani 1 1 d . . . H5T2 H 0.5139 0.9835 0.3033 0.039 Uiso 1 1 calc R . . C4D3 C 1.3633(15) 0.7794(10) 0.1434(10) 0.046(4) Uani 1 1 d . . . H4D3 H 1.4459 0.7747 0.1566 0.055 Uiso 1 1 calc R . . C6C2 C 1.0426(16) 0.6433(9) 0.3762(12) 0.048(4) Uani 1 1 d . . . H6C2 H 1.0907 0.6765 0.3545 0.058 Uiso 1 1 calc R . . C6D1 C 0.8925(11) 0.7360(8) -0.0536(8) 0.029(3) Uani 1 1 d . . . H6D1 H 0.8962 0.6984 -0.0162 0.035 Uiso 1 1 calc R . . C6D2 C 1.0432(13) 0.9574(9) 0.0667(8) 0.036(3) Uani 1 1 d . . . H6D2 H 1.1010 0.9389 0.0380 0.043 Uiso 1 1 calc R . . C2C3 C 1.1819(15) 0.5553(11) 0.2481(10) 0.050(4) Uani 1 1 d . . . H2C3 H 1.1716 0.5522 0.3027 0.061 Uiso 1 1 calc R . . C6C1 C 0.8786(17) 0.4803(10) 0.1685(13) 0.054(5) Uani 1 1 d . . . H6C1 H 0.9527 0.4644 0.1944 0.065 Uiso 1 1 calc R . . C1A1 C 0.3486(10) 0.6946(7) -0.2084(8) 0.028(3) Uani 1 1 d . . . C5A3 C 0.6229(15) 0.8465(9) -0.0370(10) 0.043(4) Uani 1 1 d . . . H5A3 H 0.6433 0.8944 -0.0436 0.052 Uiso 1 1 calc R . . C5A1 C 0.1589(14) 0.7392(13) -0.1964(10) 0.059(5) Uani 1 1 d . . . H5A1 H 0.1114 0.7674 -0.1677 0.071 Uiso 1 1 calc R . . C3B3 C 0.3875(14) 0.6875(9) -0.5654(9) 0.044(4) Uani 1 1 d . . . H3B3 H 0.3236 0.6559 -0.5652 0.053 Uiso 1 1 calc R . . C3D3 C 1.3102(15) 0.7594(12) 0.0669(9) 0.055(5) Uani 1 1 d . . . H3D3 H 1.3546 0.7367 0.0315 0.066 Uiso 1 1 calc R . . C5C3 C 1.2137(18) 0.5683(15) 0.0904(12) 0.072(7) Uani 1 1 d . . . H5C3 H 1.2225 0.5702 0.0356 0.087 Uiso 1 1 calc R . . C1C3 C 1.0958(14) 0.5859(9) 0.1939(9) 0.039(4) Uani 1 1 d . . . C2A3 C 0.5726(12) 0.7057(10) -0.0212(7) 0.034(3) Uani 1 1 d U . . H2A3 H 0.5575 0.6571 -0.0142 0.041 Uiso 1 1 calc R . . C5D2 C 1.0384(16) 1.0301(9) 0.0812(11) 0.049(4) Uani 1 1 d . . . H5D2 H 1.0928 1.0609 0.0620 0.059 Uiso 1 1 calc R . . C5B3 C 0.5155(15) 0.7529(13) -0.6362(10) 0.061(6) Uani 1 1 d . . . H5B3 H 0.5416 0.7641 -0.6852 0.073 Uiso 1 1 calc R . . C3C2 C 0.8965(17) 0.5509(12) 0.4397(11) 0.056(5) Uani 1 1 d . . . H3C2 H 0.8461 0.5197 0.4622 0.067 Uiso 1 1 calc R . . C3A1 C 0.1752(15) 0.6640(12) -0.3048(10) 0.053(5) Uani 1 1 d . . . H3A1 H 0.1406 0.6397 -0.3516 0.064 Uiso 1 1 calc R . . C4C1 C 0.695(2) 0.4526(13) 0.0962(11) 0.064(6) Uani 1 1 d . . . H4C1 H 0.6413 0.4191 0.0696 0.077 Uiso 1 1 calc R . . C4D2 C 0.9541(14) 1.0574(9) 0.1236(11) 0.044(4) Uani 1 1 d . . . H4D2 H 0.9496 1.1068 0.1324 0.053 Uiso 1 1 calc R . . C4B1 C 0.4151(15) 1.0100(11) -0.3534(11) 0.049(4) Uani 1 1 d . . . H4B1 H 0.3782 1.0532 -0.3438 0.059 Uiso 1 1 calc R . . C5C1 C 0.8015(19) 0.4325(13) 0.1306(15) 0.069(6) Uani 1 1 d . . . H5C1 H 0.8238 0.3844 0.1286 0.083 Uiso 1 1 calc R . . C3C1 C 0.664(2) 0.5189(15) 0.0996(17) 0.094(9) Uani 1 1 d . . . H3C1 H 0.5888 0.5324 0.0737 0.113 Uiso 1 1 calc R . . C2C1 C 0.739(2) 0.5732(12) 0.1405(17) 0.087(9) Uani 1 1 d . . . H2C1 H 0.7132 0.6201 0.1463 0.104 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0340(5) 0.0290(5) 0.0287(5) 0.0022(4) 0.0070(4) 0.0011(4) Ag2 0.0393(5) 0.0274(5) 0.0325(5) 0.0020(4) 0.0100(4) 0.0024(5) P1A 0.0255(16) 0.0308(18) 0.0307(17) -0.0006(15) 0.0043(13) 0.0025(14) P2C 0.0317(18) 0.0253(18) 0.0331(18) 0.0016(15) 0.0027(14) 0.0023(15) P1B 0.0296(17) 0.029(2) 0.0331(19) 0.0030(15) 0.0055(14) -0.0016(15) P2D 0.0341(18) 0.0297(19) 0.0239(16) 0.0008(14) 0.0060(13) 0.0027(15) O2TA 0.038(5) 0.030(6) 0.035(5) -0.015(4) 0.001(4) -0.002(4) O2TC 0.034(5) 0.021(5) 0.051(6) -0.009(4) 0.007(5) 0.001(4) O4T2 0.040(6) 0.045(7) 0.038(6) 0.000(5) 0.009(5) 0.003(5) 01TC 0.040(6) 0.035(6) 0.032(5) -0.005(5) 0.002(4) -0.003(5) O1TA 0.039(6) 0.025(5) 0.037(6) -0.009(4) -0.001(4) 0.004(4) O4T1 0.047(6) 0.031(6) 0.040(6) -0.006(5) 0.004(5) 0.006(5) C1A3 0.033(6) 0.026(6) 0.032(6) 0.001(6) 0.016(5) 0.009(6) C1C1 0.037(6) 0.038(7) 0.013(5) 0.001(5) -0.001(5) 0.001(5) C1T1 0.035(8) 0.028(8) 0.035(8) -0.008(6) 0.005(6) -0.005(6) C1A2 0.037(7) 0.018(7) 0.036(7) 0.005(6) 0.006(6) -0.005(6) C6A2 0.030(7) 0.028(7) 0.032(7) -0.002(6) 0.001(5) 0.001(6) C1D1 0.028(7) 0.031(8) 0.027(7) -0.001(6) 0.001(5) -0.001(6) C2T2 0.029(7) 0.035(8) 0.026(7) -0.005(6) 0.007(5) -0.004(6) C1B3 0.034(7) 0.033(8) 0.039(8) 0.003(6) 0.010(6) -0.001(6) C6C3 0.040(9) 0.090(15) 0.035(9) 0.018(9) 0.003(7) 0.021(10) C6T2 0.048(8) 0.027(8) 0.024(7) 0.004(6) 0.003(6) 0.001(6) C3T2 0.034(8) 0.035(8) 0.035(8) 0.000(6) 0.016(6) -0.004(6) C3T1 0.033(7) 0.038(9) 0.034(8) 0.006(7) 0.001(6) -0.004(7) C1D2 0.026(7) 0.026(7) 0.036(8) 0.007(6) 0.001(6) 0.002(6) C4A3 0.037(6) 0.033(6) 0.013(5) -0.008(5) 0.002(4) 0.000(5) C5A2 0.044(9) 0.024(8) 0.048(9) -0.002(7) -0.005(7) 0.001(7) C4T2 0.042(8) 0.029(8) 0.028(7) 0.001(6) 0.011(6) 0.000(6) C1B2 0.027(7) 0.036(8) 0.024(6) 0.004(6) -0.004(5) -0.004(6) C2B2 0.039(8) 0.025(8) 0.058(10) 0.011(7) 0.005(7) 0.006(7) C1D3 0.051(9) 0.039(9) 0.024(7) 0.008(6) 0.012(6) 0.002(7) C2T1 0.036(8) 0.037(9) 0.041(9) -0.001(7) 0.000(6) -0.003(7) C5C2 0.037(8) 0.051(10) 0.041(9) -0.008(8) -0.002(7) -0.007(8) C6A3 0.041(8) 0.023(7) 0.033(7) 0.001(6) -0.009(6) -0.004(6) C5D1 0.044(8) 0.033(10) 0.042(8) -0.003(7) 0.002(6) -0.007(7) C6T1 0.030(7) 0.057(11) 0.032(8) -0.012(7) -0.001(6) -0.001(7) C5B2 0.042(9) 0.065(13) 0.043(10) 0.007(9) 0.002(7) -0.011(9) C5D3 0.059(10) 0.045(10) 0.015(6) 0.004(6) 0.005(6) 0.011(8) C2B3 0.045(8) 0.048(10) 0.019(6) 0.006(7) 0.000(5) -0.009(7) C2B1 0.033(8) 0.034(9) 0.046(9) 0.001(7) 0.011(6) 0.000(7) C1B1 0.036(8) 0.025(8) 0.055(10) -0.007(7) 0.012(7) -0.009(6) C1T2 0.023(6) 0.048(9) 0.025(7) -0.001(6) 0.005(5) -0.003(6) C2A1 0.038(8) 0.050(10) 0.047(9) -0.019(8) 0.009(7) 0.004(8) C1C2 0.040(8) 0.035(8) 0.018(6) 0.001(6) 0.006(5) 0.014(6) C6A1 0.030(7) 0.046(9) 0.033(7) -0.006(7) -0.001(5) -0.004(7) C5B1 0.041(9) 0.063(12) 0.045(10) 0.015(9) 0.024(7) 0.007(8) C3D2 0.037(8) 0.048(10) 0.041(9) -0.013(8) -0.002(7) 0.009(8) C3B1 0.051(10) 0.033(9) 0.056(11) 0.000(8) 0.013(8) -0.002(8) C2C2 0.025(7) 0.037(9) 0.052(9) 0.003(7) 0.012(6) -0.001(6) C3A3 0.039(7) 0.038(9) 0.019(6) -0.003(6) -0.001(5) -0.008(7) C3A2 0.040(8) 0.038(9) 0.034(8) 0.001(7) 0.002(6) -0.011(7) C4A2 0.057(10) 0.018(7) 0.041(8) 0.010(6) -0.009(7) -0.004(7) C4B3 0.049(9) 0.039(9) 0.055(10) 0.004(9) -0.004(7) -0.010(8) C054 0.040(8) 0.026(8) 0.039(8) 0.010(6) 0.012(6) -0.002(6) C5T1 0.029(7) 0.043(10) 0.041(8) -0.003(7) -0.004(6) -0.007(7) C6B2 0.041(9) 0.045(10) 0.041(9) 0.008(7) 0.010(7) 0.001(8) C6B3 0.037(8) 0.056(10) 0.021(7) 0.000(7) -0.002(6) -0.004(7) C11T 0.054(10) 0.026(8) 0.044(9) 0.012(7) 0.026(7) 0.011(7) C4A1 0.027(6) 0.075(12) 0.030(7) 0.002(8) -0.006(5) 0.002(8) C4D1 0.030(7) 0.050(10) 0.020(6) 0.006(6) 0.008(5) 0.005(7) C4C2 0.046(10) 0.055(11) 0.049(10) -0.004(9) 0.011(8) 0.004(9) C2D2 0.035(8) 0.033(8) 0.042(9) 0.005(7) 0.009(6) -0.006(7) C2A2 0.022(7) 0.038(9) 0.045(9) 0.001(7) 0.000(6) -0.003(6) C4T1 0.033(7) 0.043(9) 0.037(8) -0.001(7) -0.003(6) 0.006(7) C2D3 0.049(10) 0.075(14) 0.045(10) -0.012(9) 0.020(8) -0.008(10) C6B1 0.045(9) 0.039(9) 0.046(9) 0.007(8) 0.012(7) 0.003(8) C2D1 0.039(8) 0.023(7) 0.036(8) 0.004(6) -0.007(6) -0.001(6) C3D1 0.053(10) 0.040(10) 0.055(11) 0.013(8) 0.020(8) 0.004(8) C4C3 0.041(9) 0.052(11) 0.068(12) -0.011(9) 0.025(8) 0.001(8) C3B2 0.045(10) 0.099(17) 0.042(10) 0.006(10) 0.006(8) 0.028(11) C4B2 0.052(10) 0.037(9) 0.059(11) 0.004(8) 0.015(8) 0.000(8) C3C3 0.027(8) 0.075(14) 0.055(11) -0.006(10) -0.002(7) 0.009(8) C6D3 0.047(9) 0.043(10) 0.040(9) 0.006(8) 0.014(7) 0.007(8) C5T2 0.026(7) 0.043(9) 0.030(7) -0.004(6) 0.007(6) 0.006(6) C4D3 0.040(8) 0.052(11) 0.045(9) 0.015(8) 0.002(7) -0.002(8) C6C2 0.049(10) 0.030(9) 0.068(12) -0.002(8) 0.015(9) -0.010(7) C6D1 0.037(7) 0.021(6) 0.030(7) 0.011(6) 0.006(5) 0.005(6) C6D2 0.033(8) 0.047(9) 0.026(7) 0.009(7) -0.003(6) -0.001(7) C2C3 0.048(10) 0.067(13) 0.039(9) -0.003(9) 0.015(8) 0.007(9) C6C1 0.046(10) 0.040(11) 0.079(14) -0.010(9) 0.018(9) -0.004(8) C1A1 0.018(5) 0.033(8) 0.031(7) 0.009(6) -0.002(5) 0.004(5) C5A3 0.055(10) 0.029(8) 0.044(9) -0.013(7) 0.000(7) -0.007(7) C5A1 0.040(8) 0.090(15) 0.051(10) -0.007(11) 0.017(7) 0.017(10) C3B3 0.044(8) 0.045(10) 0.038(8) -0.003(7) -0.012(7) -0.013(7) C3D3 0.045(9) 0.092(16) 0.028(8) 0.001(8) 0.006(7) 0.014(9) C5C3 0.057(12) 0.13(2) 0.036(10) 0.013(12) 0.015(8) 0.026(13) C1C3 0.047(9) 0.036(9) 0.034(8) 0.005(7) 0.001(7) 0.006(7) C2A3 0.040(6) 0.048(7) 0.015(5) -0.001(6) 0.005(4) -0.001(6) C5D2 0.055(11) 0.035(9) 0.055(11) 0.010(8) 0.000(8) -0.011(8) C5B3 0.048(10) 0.098(18) 0.037(9) 0.013(10) 0.010(7) 0.002(10) C3C2 0.059(11) 0.072(14) 0.042(10) 0.006(9) 0.026(8) 0.008(10) C3A1 0.045(9) 0.082(15) 0.030(8) 0.007(9) 0.001(7) -0.007(9) C4C1 0.080(15) 0.065(15) 0.043(10) 0.005(10) -0.004(10) -0.024(12) C4D2 0.042(9) 0.024(8) 0.065(11) -0.002(7) 0.001(8) 0.004(7) C4B1 0.043(9) 0.058(12) 0.050(10) -0.001(9) 0.018(8) 0.002(8) C5C1 0.062(13) 0.062(14) 0.087(16) -0.025(12) 0.021(12) -0.021(11) C3C1 0.065(14) 0.09(2) 0.11(2) 0.035(16) -0.049(14) -0.018(13) C2C1 0.069(14) 0.040(12) 0.13(2) 0.043(13) -0.041(14) -0.011(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P1B 2.391(4) . ? Ag1 P1A 2.399(4) . ? Ag1 O2TA 2.425(10) . ? Ag1 O1TA 2.448(10) . ? Ag2 P2C 2.408(4) . ? Ag2 01TC 2.441(10) . ? Ag2 P2D 2.451(4) . ? Ag2 O2TC 2.490(10) . ? P1A C1A2 1.806(14) . ? P1A C1A1 1.809(12) . ? P1A C1A3 1.813(15) . ? P2C C1C1 1.826(15) . ? P2C C1C3 1.839(17) . ? P2C C1C2 1.860(13) . ? P1B C1B2 1.834(14) . ? P1B C1B3 1.837(16) . ? P1B C1B1 1.855(16) . ? P2D C1D2 1.827(15) . ? P2D C1D3 1.840(17) . ? P2D C1D1 1.848(14) . ? O2TA C11T 1.33(2) . ? O2TC C054 1.203(17) . ? O4T2 C4T2 1.364(18) . ? 01TC C054 1.299(19) . ? O1TA C11T 1.231(19) . ? O4T1 C4T1 1.379(19) . ? C1A3 C6A3 1.38(2) . ? C1A3 C2A3 1.399(19) . ? C1C1 C6C1 1.38(2) . ? C1C1 C2C1 1.39(3) . ? C1T1 C2T1 1.40(2) . ? C1T1 C11T 1.44(2) . ? C1T1 C6T1 1.44(2) . ? C1A2 C6A2 1.39(2) . ? C1A2 C2A2 1.39(2) . ? C6A2 C5A2 1.40(2) . ? C1D1 C6D1 1.37(2) . ? C1D1 C2D1 1.40(2) . ? C2T2 C1T2 1.370(19) . ? C2T2 C3T2 1.41(2) . ? C1B3 C2B3 1.31(2) . ? C1B3 C6B3 1.43(2) . ? C6C3 C5C3 1.37(3) . ? C6C3 C1C3 1.41(2) . ? C6T2 C5T2 1.38(2) . ? C6T2 C1T2 1.39(2) . ? C3T2 C4T2 1.34(2) . ? C3T1 C4T1 1.36(2) . ? C3T1 C2T1 1.40(2) . ? C1D2 C6D2 1.38(2) . ? C1D2 C2D2 1.39(2) . ? C4A3 C5A3 1.32(2) . ? C4A3 C3A3 1.37(2) . ? C5A2 C4A2 1.40(2) . ? C4T2 C5T2 1.41(2) . ? C1B2 C2B2 1.38(2) . ? C1B2 C6B2 1.39(2) . ? C2B2 C3B2 1.35(2) . ? C1D3 C6D3 1.36(2) . ? C1D3 C2D3 1.40(2) . ? C5C2 C4C2 1.32(3) . ? C5C2 C6C2 1.37(3) . ? C6A3 C5A3 1.38(2) . ? C5D1 C6D1 1.350(19) . ? C5D1 C4D1 1.39(2) . ? C6T1 C5T1 1.36(2) . ? C5B2 C6B2 1.38(2) . ? C5B2 C4B2 1.40(3) . ? C5D3 C4D3 1.31(2) . ? C5D3 C6D3 1.42(2) . ? C2B3 C3B3 1.40(2) . ? C2B1 C1B1 1.37(2) . ? C2B1 C3B1 1.39(2) . ? C1B1 C6B1 1.34(2) . ? C1T2 C054 1.50(2) . ? C2A1 C3A1 1.38(2) . ? C2A1 C1A1 1.46(2) . ? C1C2 C2C2 1.36(2) . ? C1C2 C6C2 1.39(2) . ? C6A1 C1A1 1.36(2) . ? C6A1 C5A1 1.39(2) . ? C5B1 C4B1 1.39(3) . ? C5B1 C6B1 1.43(3) . ? C3D2 C4D2 1.37(2) . ? C3D2 C2D2 1.40(2) . ? C3B1 C4B1 1.37(2) . ? C2C2 C3C2 1.37(2) . ? C3A3 C2A3 1.420(19) . ? C3A2 C2A2 1.38(2) . ? C3A2 C4A2 1.40(2) . ? C4B3 C5B3 1.35(3) . ? C4B3 C3B3 1.39(2) . ? C5T1 C4T1 1.42(2) . ? C6B3 C5B3 1.40(2) . ? C4A1 C3A1 1.34(3) . ? C4A1 C5A1 1.40(2) . ? C4D1 C3D1 1.34(2) . ? C4C2 C3C2 1.40(3) . ? C2D3 C3D3 1.39(3) . ? C2D1 C3D1 1.42(2) . ? C4C3 C5C3 1.38(3) . ? C4C3 C3C3 1.41(3) . ? C3B2 C4B2 1.38(3) . ? C3C3 C2C3 1.38(2) . ? C4D3 C3D3 1.40(2) . ? C6D2 C5D2 1.40(2) . ? C2C3 C1C3 1.37(2) . ? C6C1 C5C1 1.36(3) . ? C5D2 C4D2 1.39(3) . ? C4C1 C3C1 1.31(3) . ? C4C1 C5C1 1.34(3) . ? C3C1 C2C1 1.45(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1B Ag1 P1A 139.43(13) . . ? P1B Ag1 O2TA 110.3(3) . . ? P1A Ag1 O2TA 109.4(3) . . ? P1B Ag1 O1TA 106.8(3) . . ? P1A Ag1 O1TA 103.0(3) . . ? O2TA Ag1 O1TA 54.1(3) . . ? P2C Ag2 01TC 119.9(3) . . ? P2C Ag2 P2D 132.35(13) . . ? 01TC Ag2 P2D 107.3(3) . . ? P2C Ag2 O2TC 106.3(3) . . ? 01TC Ag2 O2TC 52.8(3) . . ? P2D Ag2 O2TC 107.1(3) . . ? C1A2 P1A C1A1 102.5(7) . . ? C1A2 P1A C1A3 105.5(7) . . ? C1A1 P1A C1A3 106.5(6) . . ? C1A2 P1A Ag1 116.0(5) . . ? C1A1 P1A Ag1 110.9(4) . . ? C1A3 P1A Ag1 114.4(4) . . ? C1C1 P2C C1C3 102.2(7) . . ? C1C1 P2C C1C2 104.4(7) . . ? C1C3 P2C C1C2 105.1(7) . . ? C1C1 P2C Ag2 113.6(5) . . ? C1C3 P2C Ag2 116.7(5) . . ? C1C2 P2C Ag2 113.4(5) . . ? C1B2 P1B C1B3 107.1(6) . . ? C1B2 P1B C1B1 105.0(7) . . ? C1B3 P1B C1B1 107.1(7) . . ? C1B2 P1B Ag1 111.1(5) . . ? C1B3 P1B Ag1 108.0(5) . . ? C1B1 P1B Ag1 118.0(5) . . ? C1D2 P2D C1D3 100.0(7) . . ? C1D2 P2D C1D1 104.8(7) . . ? C1D3 P2D C1D1 107.6(6) . . ? C1D2 P2D Ag2 120.7(5) . . ? C1D3 P2D Ag2 102.8(5) . . ? C1D1 P2D Ag2 118.6(5) . . ? C11T O2TA Ag1 92.2(8) . . ? C054 O2TC Ag2 91.8(9) . . ? C054 01TC Ag2 91.7(9) . . ? C11T O1TA Ag1 93.8(9) . . ? C6A3 C1A3 C2A3 118.0(14) . . ? C6A3 C1A3 P1A 121.8(11) . . ? C2A3 C1A3 P1A 120.1(12) . . ? C6C1 C1C1 C2C1 118.4(16) . . ? C6C1 C1C1 P2C 123.9(12) . . ? C2C1 C1C1 P2C 117.5(14) . . ? C2T1 C1T1 C11T 123.6(14) . . ? C2T1 C1T1 C6T1 116.8(14) . . ? C11T C1T1 C6T1 119.6(14) . . ? C6A2 C1A2 C2A2 121.3(13) . . ? C6A2 C1A2 P1A 117.6(11) . . ? C2A2 C1A2 P1A 121.1(12) . . ? C1A2 C6A2 C5A2 118.5(14) . . ? C6D1 C1D1 C2D1 119.1(12) . . ? C6D1 C1D1 P2D 118.9(10) . . ? C2D1 C1D1 P2D 122.0(11) . . ? C1T2 C2T2 C3T2 119.3(14) . . ? C2B3 C1B3 C6B3 120.0(14) . . ? C2B3 C1B3 P1B 119.4(11) . . ? C6B3 C1B3 P1B 120.6(11) . . ? C5C3 C6C3 C1C3 119.3(16) . . ? C5T2 C6T2 C1T2 119.6(14) . . ? C4T2 C3T2 C2T2 121.0(14) . . ? C4T1 C3T1 C2T1 119.7(14) . . ? C6D2 C1D2 C2D2 119.7(14) . . ? C6D2 C1D2 P2D 121.7(12) . . ? C2D2 C1D2 P2D 118.4(11) . . ? C5A3 C4A3 C3A3 119.5(13) . . ? C6A2 C5A2 C4A2 121.4(15) . . ? C3T2 C4T2 O4T2 119.7(13) . . ? C3T2 C4T2 C5T2 119.8(14) . . ? O4T2 C4T2 C5T2 120.6(13) . . ? C2B2 C1B2 C6B2 118.3(13) . . ? C2B2 C1B2 P1B 118.4(11) . . ? C6B2 C1B2 P1B 122.9(12) . . ? C3B2 C2B2 C1B2 121.0(17) . . ? C6D3 C1D3 C2D3 121.0(16) . . ? C6D3 C1D3 P2D 115.8(12) . . ? C2D3 C1D3 P2D 122.8(13) . . ? C1T1 C2T1 C3T1 122.0(14) . . ? C4C2 C5C2 C6C2 121.2(16) . . ? C5A3 C6A3 C1A3 121.3(15) . . ? C6D1 C5D1 C4D1 120.8(14) . . ? C5T1 C6T1 C1T1 121.1(14) . . ? C6B2 C5B2 C4B2 120.0(18) . . ? C4D3 C5D3 C6D3 117.8(14) . . ? C1B3 C2B3 C3B3 123.3(14) . . ? C1B1 C2B1 C3B1 121.3(15) . . ? C6B1 C1B1 C2B1 119.5(15) . . ? C6B1 C1B1 P1B 118.3(13) . . ? C2B1 C1B1 P1B 122.2(12) . . ? C2T2 C1T2 C6T2 120.5(14) . . ? C2T2 C1T2 C054 119.0(13) . . ? C6T2 C1T2 C054 120.4(13) . . ? C3A1 C2A1 C1A1 119.7(15) . . ? C2C2 C1C2 C6C2 119.7(14) . . ? C2C2 C1C2 P2C 124.2(12) . . ? C6C2 C1C2 P2C 116.0(12) . . ? C1A1 C6A1 C5A1 120.6(14) . . ? C4B1 C5B1 C6B1 116.9(15) . . ? C4D2 C3D2 C2D2 121.0(15) . . ? C4B1 C3B1 C2B1 119.2(17) . . ? C1C2 C2C2 C3C2 121.4(16) . . ? C4A3 C3A3 C2A3 121.3(13) . . ? C2A2 C3A2 C4A2 121.2(14) . . ? C5A2 C4A2 C3A2 117.9(14) . . ? C5B3 C4B3 C3B3 121.5(16) . . ? O2TC C054 01TC 122.5(14) . . ? O2TC C054 C1T2 119.7(14) . . ? 01TC C054 C1T2 117.2(13) . . ? C6T1 C5T1 C4T1 119.9(15) . . ? C5B2 C6B2 C1B2 120.8(17) . . ? C5B3 C6B3 C1B3 117.0(15) . . ? O1TA C11T O2TA 119.7(13) . . ? O1TA C11T C1T1 123.9(16) . . ? O2TA C11T C1T1 116.3(14) . . ? C3A1 C4A1 C5A1 118.1(14) . . ? C3D1 C4D1 C5D1 119.7(14) . . ? C5C2 C4C2 C3C2 121.5(17) . . ? C1D2 C2D2 C3D2 119.9(14) . . ? C3A2 C2A2 C1A2 119.5(14) . . ? C3T1 C4T1 O4T1 123.2(13) . . ? C3T1 C4T1 C5T1 120.4(15) . . ? O4T1 C4T1 C5T1 116.4(14) . . ? C3D3 C2D3 C1D3 117.6(17) . . ? C1B1 C6B1 C5B1 122.0(16) . . ? C1D1 C2D1 C3D1 118.9(14) . . ? C4D1 C3D1 C2D1 120.3(15) . . ? C5C3 C4C3 C3C3 119.3(16) . . ? C2B2 C3B2 C4B2 121.6(18) . . ? C3B2 C4B2 C5B2 118.2(17) . . ? C2C3 C3C3 C4C3 119.0(17) . . ? C1D3 C6D3 C5D3 120.7(15) . . ? C6T2 C5T2 C4T2 119.9(14) . . ? C5D3 C4D3 C3D3 123.3(16) . . ? C5C2 C6C2 C1C2 118.6(15) . . ? C5D1 C6D1 C1D1 121.1(13) . . ? C1D2 C6D2 C5D2 119.9(16) . . ? C1C3 C2C3 C3C3 121.2(16) . . ? C5C1 C6C1 C1C1 122(2) . . ? C6A1 C1A1 C2A1 117.5(12) . . ? C6A1 C1A1 P1A 127.8(11) . . ? C2A1 C1A1 P1A 114.6(10) . . ? C4A3 C5A3 C6A3 121.7(16) . . ? C6A1 C5A1 C4A1 121.8(16) . . ? C4B3 C3B3 C2B3 116.7(15) . . ? C2D3 C3D3 C4D3 119.3(16) . . ? C6C3 C5C3 C4C3 121.2(17) . . ? C2C3 C1C3 C6C3 119.5(15) . . ? C2C3 C1C3 P2C 124.8(12) . . ? C6C3 C1C3 P2C 115.7(12) . . ? C1A3 C2A3 C3A3 118.1(16) . . ? C4D2 C5D2 C6D2 120.3(16) . . ? C4B3 C5B3 C6B3 121.3(16) . . ? C2C2 C3C2 C4C2 117.5(17) . . ? C4A1 C3A1 C2A1 122.3(17) . . ? C3C1 C4C1 C5C1 119(2) . . ? C3D2 C4D2 C5D2 119.1(16) . . ? C3B1 C4B1 C5B1 121.1(18) . . ? C4C1 C5C1 C6C1 121(2) . . ? C4C1 C3C1 C2C1 124(2) . . ? C1C1 C2C1 C3C1 115(2) . . ? _diffrn_measured_fraction_theta_max 0.963 _diffrn_reflns_theta_full 73.70 _diffrn_measured_fraction_theta_full 0.963 _refine_diff_density_max 2.143 _refine_diff_density_min -1.741 _refine_diff_density_rms 0.188