# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Cudipz _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C126 H90 Cu6 N12' _chemical_formula_weight 2153.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 28.719(6) _cell_length_b 17.244(3) _cell_length_c 25.316(5) _cell_angle_alpha 90.00 _cell_angle_beta 110.65(3) _cell_angle_gamma 90.00 _cell_volume 11732(4) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used 5985 _cell_measurement_theta_min 3.0118 _cell_measurement_theta_max 26.3146 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.28 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.219 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4416 _exptl_absorpt_coefficient_mu 1.119 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6955 _exptl_absorpt_correction_T_max 0.7447 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Eos, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.2542 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26707 _diffrn_reflns_av_R_equivalents 0.0379 _diffrn_reflns_av_unetI/netI 0.0725 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 26.39 _reflns_number_total 15760 _reflns_number_gt 11427 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 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 -0.041(11) _refine_ls_number_reflns 15760 _refine_ls_number_parameters 1171 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0752 _refine_ls_R_factor_gt 0.0492 _refine_ls_wR_factor_ref 0.1247 _refine_ls_wR_factor_gt 0.1134 _refine_ls_goodness_of_fit_ref 0.966 _refine_ls_restrained_S_all 0.966 _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 Cu1 Cu 0.06862(3) 0.27767(5) 0.83047(3) 0.0452(2) Uani 1 1 d . . . Cu2 Cu -0.01347(3) 0.40166(4) 0.83761(3) 0.0450(2) Uani 1 1 d . . . Cu3 Cu 0.08984(3) 0.46422(4) 0.83405(3) 0.0413(2) Uani 1 1 d . . . Cu4 Cu 0.17321(3) 0.31772(5) 1.14871(3) 0.0453(2) Uani 1 1 d . . . Cu5 Cu 0.08673(3) 0.43898(4) 1.14239(3) 0.0438(2) Uani 1 1 d . . . Cu6 Cu 0.20067(3) 0.49979(5) 1.16723(3) 0.0450(2) Uani 1 1 d . . . N1 N 0.0038(2) 0.2458(3) 0.8208(2) 0.0444(13) Uani 1 1 d . . . N2 N -0.02651(19) 0.2965(3) 0.8339(2) 0.0417(13) Uani 1 1 d . . . N3 N -0.00208(19) 0.5074(3) 0.8379(2) 0.0374(12) Uani 1 1 d . . . N4 N 0.04261(19) 0.5350(3) 0.8377(2) 0.0360(12) Uani 1 1 d . . . N5 N 0.1377(2) 0.3923(3) 0.8338(2) 0.0370(12) Uani 1 1 d . . . N6 N 0.1324(2) 0.3147(3) 0.8421(2) 0.0416(13) Uani 1 1 d . . . N7 N 0.1116(2) 0.2816(3) 1.1460(2) 0.0425(13) Uani 1 1 d . . . N8 N 0.0733(2) 0.3332(3) 1.1413(2) 0.0384(12) Uani 1 1 d . . . N9 N 0.1026(2) 0.5442(3) 1.1493(2) 0.0439(14) Uani 1 1 d . . . N10 N 0.1497(2) 0.5702(3) 1.1591(2) 0.0388(13) Uani 1 1 d . . . N11 N 0.2496(2) 0.4278(3) 1.1710(2) 0.0418(13) Uani 1 1 d . . . N12 N 0.2373(2) 0.3513(3) 1.1574(2) 0.0387(12) Uani 1 1 d . . . C1 C 0.0244(2) 0.1082(3) 0.75566(19) 0.065(2) Uani 1 1 d G . . H1 H 0.0198 0.1528 0.7337 0.078 Uiso 1 1 calc R . . C2 C 0.0472(2) 0.0437(3) 0.7426(2) 0.087(3) Uani 1 1 d G . . H2 H 0.0578 0.0450 0.7119 0.104 Uiso 1 1 calc R . . C3 C 0.0541(2) -0.0230(3) 0.7753(3) 0.082(3) Uani 1 1 d G . . H3 H 0.0693 -0.0662 0.7665 0.098 Uiso 1 1 calc R . . C4 C 0.0382(3) -0.0250(2) 0.8212(2) 0.086(3) Uani 1 1 d G . . H4 H 0.0428 -0.0696 0.8431 0.103 Uiso 1 1 calc R . . C5 C 0.0154(2) 0.0395(3) 0.8343(2) 0.071(2) Uani 1 1 d G . . H5 H 0.0048 0.0382 0.8650 0.085 Uiso 1 1 calc R . . C6 C 0.00852(18) 0.1062(2) 0.8015(2) 0.0463(17) Uani 1 1 d G . . C7 C -0.0164(2) 0.1737(4) 0.8166(2) 0.0386(15) Uani 1 1 d . . . C8 C -0.0598(3) 0.1779(4) 0.8275(2) 0.0404(16) Uani 1 1 d . . . C9 C -0.0648(2) 0.2572(4) 0.8398(3) 0.0414(16) Uani 1 1 d . . . C10 C -0.10183(19) 0.2928(3) 0.8589(2) 0.0513(18) Uani 1 1 d G . . C11 C -0.1523(2) 0.2765(3) 0.8339(2) 0.078(3) Uani 1 1 d G . . H11 H -0.1634 0.2434 0.8029 0.094 Uiso 1 1 calc R . . C12 C -0.18616(18) 0.3095(5) 0.8552(4) 0.121(4) Uani 1 1 d G . . H12 H -0.2199 0.2986 0.8385 0.145 Uiso 1 1 calc R . . C13 C -0.1696(3) 0.3589(4) 0.9015(4) 0.127(5) Uani 1 1 d G . . H13 H -0.1923 0.3811 0.9157 0.152 Uiso 1 1 calc R . . C14 C -0.1191(3) 0.3752(4) 0.9265(3) 0.128(5) Uani 1 1 d G . . H14 H -0.1081 0.4083 0.9575 0.154 Uiso 1 1 calc R . . C15 C -0.0853(2) 0.3422(3) 0.9052(2) 0.075(2) Uani 1 1 d G . . H15 H -0.0515 0.3531 0.9219 0.090 Uiso 1 1 calc R . . C16 C -0.0923(3) 0.1108(4) 0.8294(3) 0.0472(17) Uani 1 1 d . . . H16A H -0.0849 0.0677 0.8090 0.057 Uiso 1 1 calc R . . H16B H -0.1267 0.1253 0.8099 0.057 Uiso 1 1 calc R . . C17 C -0.0864(2) 0.0833(3) 0.8893(2) 0.0384(15) Uani 1 1 d . . . C18 C -0.1128(2) 0.0173(3) 0.8955(3) 0.0388(15) Uani 1 1 d . . . H18 H -0.1325 -0.0091 0.8633 0.047 Uiso 1 1 calc R . . C19 C -0.1107(2) -0.0094(3) 0.9472(3) 0.0414(16) Uani 1 1 d . . . H19 H -0.1294 -0.0524 0.9497 0.050 Uiso 1 1 calc R . . C20 C -0.0800(2) 0.0282(3) 0.9968(2) 0.0349(14) Uani 1 1 d . . . C21 C -0.0529(2) 0.0947(3) 0.9916(2) 0.0348(14) Uani 1 1 d . . . C22 C -0.0572(2) 0.1197(4) 0.9369(2) 0.0407(16) Uani 1 1 d . . . H22 H -0.0392 0.1631 0.9334 0.049 Uiso 1 1 calc R . . C23 C -0.0752(3) 0.0022(3) 1.0515(3) 0.0432(16) Uani 1 1 d . . . H23 H -0.0926 -0.0415 1.0556 0.052 Uiso 1 1 calc R . . C24 C -0.0458(3) 0.0402(4) 1.0977(2) 0.0404(16) Uani 1 1 d . . . H24 H -0.0432 0.0219 1.1332 0.048 Uiso 1 1 calc R . . C25 C -0.0188(2) 0.1071(3) 1.0939(3) 0.0359(14) Uani 1 1 d . . . C26 C -0.0219(2) 0.1326(4) 1.0425(2) 0.0405(16) Uani 1 1 d . . . H26 H -0.0035 0.1758 1.0398 0.049 Uiso 1 1 calc R . . C27 C 0.0135(3) 0.1479(4) 1.1486(2) 0.0415(16) Uani 1 1 d . . . H27A H -0.0084 0.1673 1.1673 0.050 Uiso 1 1 calc R . . H27B H 0.0350 0.1093 1.1732 0.050 Uiso 1 1 calc R . . C28 C -0.00748(18) 0.3890(3) 1.18159(19) 0.0507(18) Uani 1 1 d G . . H28 H 0.0238 0.4078 1.2033 0.061 Uiso 1 1 calc R . . C29 C -0.0499(2) 0.4201(3) 1.1877(2) 0.074(2) Uani 1 1 d G . . H29 H -0.0471 0.4598 1.2136 0.089 Uiso 1 1 calc R . . C30 C -0.09662(19) 0.3920(4) 1.1552(3) 0.104(4) Uani 1 1 d G . . H30 H -0.1250 0.4128 1.1593 0.125 Uiso 1 1 calc R . . C31 C -0.10085(15) 0.3327(4) 1.1166(3) 0.110(4) Uani 1 1 d G . . H31 H -0.1321 0.3139 1.0948 0.132 Uiso 1 1 calc R . . C32 C -0.0584(2) 0.3015(3) 1.1105(2) 0.080(3) Uani 1 1 d G . . H32 H -0.0612 0.2619 1.0846 0.096 Uiso 1 1 calc R . . C33 C -0.01171(16) 0.3297(3) 1.1430(2) 0.0422(16) Uani 1 1 d G . . C34 C 0.0330(2) 0.2925(4) 1.1407(2) 0.0373(15) Uani 1 1 d . . . C35 C 0.0449(2) 0.2126(3) 1.1431(2) 0.0318(14) Uani 1 1 d . . . C36 C 0.0930(2) 0.2096(3) 1.1476(2) 0.0353(15) Uani 1 1 d . . . C37 C 0.12811(14) 0.1427(2) 1.16247(13) 0.0440(16) Uani 1 1 d G . . C38 C 0.11354(13) 0.0731(2) 1.13366(13) 0.064(2) Uani 1 1 d G . . H38 H 0.0823 0.0688 1.1057 0.077 Uiso 1 1 calc R . . C39 C 0.14571(18) 0.01001(18) 1.14664(15) 0.081(3) Uani 1 1 d G . . H39 H 0.1360 -0.0366 1.1274 0.098 Uiso 1 1 calc R . . C40 C 0.19245(17) 0.0165(2) 1.18843(14) 0.080(3) Uani 1 1 d G . . H40 H 0.2140 -0.0257 1.1971 0.096 Uiso 1 1 calc R . . C41 C 0.20702(14) 0.0861(3) 1.21724(12) 0.076(2) Uani 1 1 d G . . H41 H 0.2383 0.0904 1.2452 0.091 Uiso 1 1 calc R . . C42 C 0.17485(15) 0.1492(2) 1.20426(12) 0.0565(19) Uani 1 1 d G . . H42 H 0.1846 0.1958 1.2235 0.068 Uiso 1 1 calc R . . C43 C 0.15825(17) 0.1437(3) 0.82028(12) 0.077(3) Uani 1 1 d G . . H43 H 0.1332 0.1613 0.7880 0.093 Uiso 1 1 calc R . . C44 C 0.1685(2) 0.0649(2) 0.82779(15) 0.107(4) Uani 1 1 d G . . H44 H 0.1503 0.0297 0.8005 0.128 Uiso 1 1 calc R . . C45 C 0.2060(2) 0.0386(2) 0.87610(17) 0.107(4) Uani 1 1 d G . . H45 H 0.2129 -0.0141 0.8811 0.129 Uiso 1 1 calc R . . C46 C 0.23327(16) 0.0912(2) 0.91691(15) 0.115(4) Uani 1 1 d G . . H46 H 0.2584 0.0736 0.9492 0.138 Uiso 1 1 calc R . . C47 C 0.22301(14) 0.1701(2) 0.90940(14) 0.080(3) Uani 1 1 d G . . H47 H 0.2412 0.2052 0.9367 0.096 Uiso 1 1 calc R . . C48 C 0.18551(17) 0.1963(2) 0.86108(13) 0.0475(17) Uani 1 1 d G . . C49 C 0.1769(3) 0.2811(3) 0.8529(2) 0.0376(15) Uani 1 1 d . . . C50 C 0.2117(2) 0.3356(4) 0.8518(2) 0.0333(14) Uani 1 1 d . . . C51 C 0.1858(2) 0.4047(3) 0.8389(2) 0.0311(13) Uani 1 1 d . . . C52 C 0.2016(2) 0.4811(4) 0.8268(2) 0.0385(15) Uani 1 1 d . . . C53 C 0.2493(3) 0.5070(4) 0.8535(3) 0.0513(18) Uani 1 1 d . . . H53 H 0.2720 0.4767 0.8811 0.062 Uiso 1 1 calc R . . C54 C 0.2637(3) 0.5788(4) 0.8391(3) 0.063(2) Uani 1 1 d . . . H54 H 0.2962 0.5961 0.8567 0.075 Uiso 1 1 calc R . . C55 C 0.2295(3) 0.6247(5) 0.7985(3) 0.065(2) Uani 1 1 d . . . H55 H 0.2395 0.6721 0.7886 0.078 Uiso 1 1 calc R . . C56 C 0.1829(3) 0.6014(4) 0.7739(3) 0.0556(19) Uani 1 1 d . . . H56 H 0.1601 0.6339 0.7482 0.067 Uiso 1 1 calc R . . C57 C 0.1677(2) 0.5290(4) 0.7857(2) 0.0435(16) Uani 1 1 d . . . H57 H 0.1353 0.5122 0.7666 0.052 Uiso 1 1 calc R . . C58 C 0.2634(2) 0.3188(4) 0.8548(3) 0.0409(15) Uani 1 1 d . . . H58A H 0.2723 0.3580 0.8326 0.049 Uiso 1 1 calc R . . H58B H 0.2626 0.2696 0.8360 0.049 Uiso 1 1 calc R . . C59 C 0.3049(2) 0.3147(3) 0.9104(2) 0.0311(13) Uani 1 1 d . . . C60 C 0.3515(2) 0.2865(3) 0.9119(3) 0.0396(15) Uani 1 1 d . . . H60 H 0.3555 0.2733 0.8781 0.047 Uiso 1 1 calc R . . C61 C 0.3909(2) 0.2781(3) 0.9610(2) 0.0373(14) Uani 1 1 d . . . H61 H 0.4212 0.2601 0.9602 0.045 Uiso 1 1 calc R . . C62 C 0.3862(2) 0.2962(3) 1.0128(3) 0.0345(14) Uani 1 1 d . . . C63 C 0.3398(2) 0.3245(3) 1.0128(2) 0.0293(13) Uani 1 1 d . . . C64 C 0.3000(2) 0.3335(3) 0.9605(2) 0.0360(14) Uani 1 1 d . . . H64 H 0.2697 0.3527 0.9604 0.043 Uiso 1 1 calc R . . C65 C 0.4253(2) 0.2876(4) 1.0652(3) 0.0407(15) Uani 1 1 d . . . H65 H 0.4562 0.2701 1.0661 0.049 Uiso 1 1 calc R . . C66 C 0.4183(2) 0.3045(4) 1.1135(3) 0.0405(15) Uani 1 1 d . . . H66 H 0.4448 0.2978 1.1472 0.049 Uiso 1 1 calc R . . C67 C 0.3732(2) 0.3315(3) 1.1157(2) 0.0338(14) Uani 1 1 d . . . C68 C 0.3351(2) 0.3417(3) 1.0653(2) 0.0356(14) Uani 1 1 d . . . H68 H 0.3048 0.3606 1.0657 0.043 Uiso 1 1 calc R . . C69 C 0.3687(2) 0.3472(4) 1.1730(2) 0.0396(15) Uani 1 1 d . . . H69A H 0.3813 0.3024 1.1969 0.048 Uiso 1 1 calc R . . H69B H 0.3901 0.3907 1.1902 0.048 Uiso 1 1 calc R . . C70 C 0.31208(18) 0.1790(3) 1.1731(2) 0.065(2) Uani 1 1 d G . . H70 H 0.3381 0.1961 1.2047 0.078 Uiso 1 1 calc R . . C71 C 0.3099(3) 0.1018(3) 1.1566(3) 0.091(3) Uani 1 1 d G . . H71 H 0.3345 0.0673 1.1772 0.109 Uiso 1 1 calc R . . C72 C 0.2711(3) 0.0762(2) 1.1093(3) 0.104(4) Uani 1 1 d G . . H72 H 0.2696 0.0246 1.0982 0.125 Uiso 1 1 calc R . . C73 C 0.2343(3) 0.1278(4) 1.0785(3) 0.110(4) Uani 1 1 d G . . H73 H 0.2083 0.1107 1.0469 0.132 Uiso 1 1 calc R . . C74 C 0.23646(19) 0.2050(3) 1.0950(2) 0.075(2) Uani 1 1 d G . . H74 H 0.2119 0.2395 1.0745 0.090 Uiso 1 1 calc R . . C75 C 0.2753(2) 0.2306(2) 1.1423(2) 0.0490(18) Uani 1 1 d G . . C76 C 0.2774(3) 0.3140(3) 1.1583(2) 0.0363(15) Uani 1 1 d . . . C77 C 0.3181(2) 0.3644(4) 1.1723(2) 0.0382(15) Uani 1 1 d . . . C78 C 0.2988(2) 0.4344(4) 1.1798(2) 0.0382(15) Uani 1 1 d . . . C79 C 0.3240(3) 0.5087(4) 1.1960(3) 0.0454(16) Uani 1 1 d . . . C80 C 0.3559(3) 0.5358(5) 1.1696(3) 0.063(2) Uani 1 1 d . . . H80 H 0.3603 0.5065 1.1408 0.075 Uiso 1 1 calc R . . C81 C 0.3812(4) 0.6054(5) 1.1850(4) 0.085(3) Uani 1 1 d . . . H81 H 0.4025 0.6224 1.1669 0.102 Uiso 1 1 calc R . . C82 C 0.3745(4) 0.6491(5) 1.2276(4) 0.082(3) Uani 1 1 d . . . H82 H 0.3912 0.6960 1.2381 0.099 Uiso 1 1 calc R . . C83 C 0.3432(4) 0.6235(5) 1.2544(3) 0.074(2) Uani 1 1 d . . . H83 H 0.3387 0.6536 1.2827 0.088 Uiso 1 1 calc R . . C84 C 0.3181(3) 0.5530(4) 1.2396(3) 0.0529(18) Uani 1 1 d . . . H84 H 0.2977 0.5356 1.2585 0.064 Uiso 1 1 calc R . . C85 C -0.0999(2) 0.5960(3) 0.8743(2) 0.064(2) Uani 1 1 d G . . H85 H -0.0786 0.6283 0.9016 0.076 Uiso 1 1 calc R . . C86 C -0.1490(2) 0.5871(3) 0.8708(3) 0.088(3) Uani 1 1 d G . . H86 H -0.1605 0.6134 0.8958 0.106 Uiso 1 1 calc R . . C87 C -0.18078(15) 0.5388(4) 0.8299(3) 0.079(3) Uani 1 1 d G . . H87 H -0.2136 0.5328 0.8276 0.095 Uiso 1 1 calc R . . C88 C -0.16352(18) 0.4994(3) 0.7926(2) 0.093(3) Uani 1 1 d G . . H88 H -0.1848 0.4671 0.7652 0.112 Uiso 1 1 calc R . . C89 C -0.1144(2) 0.5084(3) 0.7960(2) 0.072(2) Uani 1 1 d G . . H89 H -0.1029 0.4821 0.7710 0.086 Uiso 1 1 calc R . . C90 C -0.08259(14) 0.5567(3) 0.8369(2) 0.0462(17) Uani 1 1 d G . . C91 C -0.0306(2) 0.5687(4) 0.8391(2) 0.0362(14) Uani 1 1 d . . . C92 C -0.0059(2) 0.6368(3) 0.8388(2) 0.0340(14) Uani 1 1 d . . . C93 C 0.0402(2) 0.6137(4) 0.8378(2) 0.0341(14) Uani 1 1 d . . . C94 C 0.08238(15) 0.6626(2) 0.83856(19) 0.0441(16) Uani 1 1 d G . . C95 C 0.12823(18) 0.6548(3) 0.88175(18) 0.062(2) Uani 1 1 d G . . H95 H 0.1328 0.6166 0.9091 0.075 Uiso 1 1 calc R . . C96 C 0.16720(15) 0.7041(4) 0.8841(2) 0.085(3) Uani 1 1 d G . . H96 H 0.1979 0.6989 0.9130 0.102 Uiso 1 1 calc R . . C97 C 0.16031(19) 0.7612(3) 0.8433(3) 0.086(3) Uani 1 1 d G . . H97 H 0.1864 0.7942 0.8449 0.103 Uiso 1 1 calc R . . C98 C 0.1145(2) 0.7690(2) 0.8001(2) 0.064(2) Uani 1 1 d G . . H98 H 0.1099 0.8072 0.7728 0.077 Uiso 1 1 calc R . . C99 C 0.07549(17) 0.7197(3) 0.79774(17) 0.0482(17) Uani 1 1 d G . . H99 H 0.0448 0.7249 0.7688 0.058 Uiso 1 1 calc R . . C100 C -0.0247(2) 0.7182(3) 0.8361(3) 0.0416(16) Uani 1 1 d . . . H10A H -0.0608 0.7167 0.8215 0.050 Uiso 1 1 calc R . . H10B H -0.0143 0.7468 0.8092 0.050 Uiso 1 1 calc R . . C101 C -0.0080(2) 0.7633(3) 0.8918(2) 0.0350(14) Uani 1 1 d . . . C102 C 0.0159(2) 0.7324(3) 0.9428(2) 0.0351(14) Uani 1 1 d . . . H102 H 0.0248 0.6803 0.9450 0.042 Uiso 1 1 calc R . . C103 C 0.0284(2) 0.7763(3) 0.9939(2) 0.0307(13) Uani 1 1 d . . . C104 C 0.0165(2) 0.8565(3) 0.9897(3) 0.0404(15) Uani 1 1 d . . . C105 C -0.0084(3) 0.8883(4) 0.9345(3) 0.0479(17) Uani 1 1 d . . . H105 H -0.0157 0.9410 0.9307 0.057 Uiso 1 1 calc R . . C106 C -0.0211(2) 0.8439(3) 0.8886(3) 0.0428(16) Uani 1 1 d . . . H106 H -0.0389 0.8656 0.8537 0.051 Uiso 1 1 calc R . . C107 C 0.0526(2) 0.7448(3) 1.0488(3) 0.0398(15) Uani 1 1 d . . . H107 H 0.0631 0.6934 1.0518 0.048 Uiso 1 1 calc R . . C108 C 0.0612(2) 0.7862(3) 1.0966(2) 0.0327(13) Uani 1 1 d . . . C109 C 0.0481(3) 0.8658(4) 1.0903(3) 0.0431(16) Uani 1 1 d . . . H109 H 0.0542 0.8956 1.1227 0.052 Uiso 1 1 calc R . . C110 C 0.0275(3) 0.9000(4) 1.0404(3) 0.0502(18) Uani 1 1 d . . . H110 H 0.0203 0.9527 1.0386 0.060 Uiso 1 1 calc R . . C111 C 0.2218(3) 0.6887(3) 1.1385(2) 0.080(3) Uani 1 1 d G . . H111 H 0.2131 0.6516 1.1100 0.096 Uiso 1 1 calc R . . C112 C 0.2624(2) 0.7370(4) 1.1460(3) 0.113(4) Uani 1 1 d G . . H112 H 0.2809 0.7322 1.1225 0.136 Uiso 1 1 calc R . . C113 C 0.2753(2) 0.7925(4) 1.1885(3) 0.110(4) Uani 1 1 d G . . H113 H 0.3025 0.8248 1.1935 0.132 Uiso 1 1 calc R . . C114 C 0.2477(3) 0.7997(3) 1.2236(2) 0.086(3) Uani 1 1 d G . . H114 H 0.2563 0.8368 1.2521 0.103 Uiso 1 1 calc R . . C115 C 0.2071(2) 0.7513(3) 1.21618(19) 0.064(2) Uani 1 1 d G . . H115 H 0.1886 0.7561 1.2397 0.077 Uiso 1 1 calc R . . C116 C 0.19417(19) 0.6959(3) 1.1736(2) 0.0512(19) Uani 1 1 d G . . C117 C 0.1493(2) 0.6480(4) 1.1645(2) 0.0378(15) Uani 1 1 d . . . C118 C 0.1018(3) 0.6717(4) 1.1591(2) 0.0404(16) Uani 1 1 d . . . C119 C 0.0834(3) 0.7536(4) 1.1550(3) 0.0466(18) Uani 1 1 d . . . H11A H 0.0585 0.7563 1.1727 0.056 Uiso 1 1 calc R . . H11B H 0.1109 0.7865 1.1765 0.056 Uiso 1 1 calc R . . C120 C 0.0730(3) 0.6044(4) 1.1480(3) 0.0446(16) Uani 1 1 d . . . C121 C 0.01942(16) 0.5964(3) 1.1364(2) 0.0531(19) Uani 1 1 d G . . C122 C -0.0024(2) 0.6235(3) 1.1739(2) 0.071(2) Uani 1 1 d G . . H122 H 0.0172 0.6445 1.2084 0.085 Uiso 1 1 calc R . . C123 C -0.0537(3) 0.6193(3) 1.1598(4) 0.120(5) Uani 1 1 d G . . H123 H -0.0684 0.6374 1.1849 0.144 Uiso 1 1 calc R . . C124 C -0.08316(16) 0.5879(4) 1.1083(4) 0.123(5) Uani 1 1 d G . . H124 H -0.1175 0.5850 1.0988 0.147 Uiso 1 1 calc R . . C125 C -0.0613(2) 0.5608(4) 1.0708(3) 0.114(4) Uani 1 1 d G . . H125 H -0.0810 0.5398 1.0363 0.136 Uiso 1 1 calc R . . C126 C -0.0100(2) 0.5650(3) 1.0849(2) 0.079(3) Uani 1 1 d G . . H126 H 0.0046 0.5469 1.0598 0.095 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 Cu1 0.0333(5) 0.0425(4) 0.0599(5) 0.0039(4) 0.0165(4) -0.0064(4) Cu2 0.0397(5) 0.0342(4) 0.0631(5) 0.0030(4) 0.0206(4) -0.0045(4) Cu3 0.0309(4) 0.0381(4) 0.0554(5) 0.0011(4) 0.0158(4) 0.0035(4) Cu4 0.0329(5) 0.0458(5) 0.0601(5) -0.0042(4) 0.0199(4) -0.0047(4) Cu5 0.0405(5) 0.0334(4) 0.0549(5) 0.0022(4) 0.0134(4) -0.0010(4) Cu6 0.0379(5) 0.0416(5) 0.0565(5) 0.0019(4) 0.0178(4) 0.0041(4) N1 0.040(3) 0.039(3) 0.051(3) 0.001(3) 0.013(3) -0.008(3) N2 0.028(3) 0.046(3) 0.054(3) 0.000(3) 0.018(3) -0.009(3) N3 0.028(3) 0.034(3) 0.051(3) 0.005(3) 0.016(2) -0.002(2) N4 0.029(3) 0.030(3) 0.051(3) 0.003(2) 0.017(2) -0.006(2) N5 0.029(3) 0.033(3) 0.050(3) 0.007(2) 0.016(2) 0.004(3) N6 0.024(3) 0.046(3) 0.053(3) 0.010(3) 0.013(2) 0.006(3) N7 0.034(3) 0.039(3) 0.051(3) -0.007(3) 0.011(3) -0.002(3) N8 0.028(3) 0.036(3) 0.049(3) 0.000(3) 0.011(2) -0.001(3) N9 0.042(4) 0.035(3) 0.058(3) 0.008(3) 0.022(3) 0.005(3) N10 0.031(3) 0.038(3) 0.046(3) 0.001(2) 0.012(2) 0.000(3) N11 0.028(3) 0.047(3) 0.052(3) 0.000(3) 0.017(3) 0.001(3) N12 0.028(3) 0.040(3) 0.050(3) 0.000(3) 0.017(2) 0.004(3) C1 0.077(6) 0.069(5) 0.046(4) 0.013(4) 0.018(4) 0.005(5) C2 0.129(9) 0.072(6) 0.061(5) -0.009(5) 0.036(6) 0.019(6) C3 0.097(8) 0.058(5) 0.085(6) -0.013(5) 0.028(6) 0.006(5) C4 0.136(10) 0.038(4) 0.092(7) 0.004(5) 0.051(7) 0.004(5) C5 0.096(7) 0.046(4) 0.080(6) 0.012(4) 0.043(5) 0.007(5) C6 0.040(4) 0.051(4) 0.045(4) 0.001(3) 0.012(3) -0.011(4) C7 0.034(4) 0.039(4) 0.037(3) -0.001(3) 0.004(3) -0.009(3) C8 0.041(4) 0.044(4) 0.034(3) -0.001(3) 0.010(3) -0.013(3) C9 0.033(4) 0.042(4) 0.046(4) 0.010(3) 0.009(3) -0.004(3) C10 0.041(4) 0.038(4) 0.078(5) 0.015(4) 0.025(4) -0.002(3) C11 0.056(6) 0.073(6) 0.113(7) 0.015(5) 0.036(5) 0.001(5) C12 0.062(7) 0.104(9) 0.212(14) 0.023(9) 0.067(9) -0.016(7) C13 0.135(13) 0.106(9) 0.176(13) -0.004(9) 0.101(11) 0.034(9) C14 0.150(13) 0.103(9) 0.163(11) -0.031(8) 0.095(11) -0.005(9) C15 0.074(6) 0.073(5) 0.092(6) -0.015(5) 0.047(5) -0.007(5) C16 0.045(4) 0.047(4) 0.044(4) -0.001(3) 0.009(3) -0.021(4) C17 0.033(4) 0.036(3) 0.040(3) 0.002(3) 0.006(3) -0.010(3) C18 0.036(4) 0.027(3) 0.046(4) -0.003(3) 0.005(3) -0.006(3) C19 0.042(4) 0.034(3) 0.048(4) -0.005(3) 0.015(3) -0.019(3) C20 0.041(4) 0.023(3) 0.045(4) 0.004(3) 0.020(3) -0.001(3) C21 0.028(3) 0.031(3) 0.047(4) -0.003(3) 0.015(3) -0.005(3) C22 0.038(4) 0.037(3) 0.044(4) 0.006(3) 0.009(3) -0.019(3) C23 0.050(4) 0.028(3) 0.052(4) 0.002(3) 0.019(3) -0.014(3) C24 0.052(4) 0.038(3) 0.034(3) 0.005(3) 0.018(3) -0.001(3) C25 0.026(3) 0.032(3) 0.048(4) -0.005(3) 0.011(3) -0.005(3) C26 0.037(4) 0.040(3) 0.040(3) 0.004(3) 0.007(3) -0.017(3) C27 0.040(4) 0.040(3) 0.041(3) 0.000(3) 0.010(3) -0.008(3) C28 0.052(5) 0.052(4) 0.049(4) -0.003(3) 0.018(3) -0.002(4) C29 0.091(7) 0.058(5) 0.091(6) 0.006(5) 0.054(6) 0.020(5) C30 0.075(8) 0.075(7) 0.178(12) -0.001(7) 0.065(8) 0.018(6) C31 0.045(6) 0.113(8) 0.166(10) -0.045(8) 0.029(6) -0.002(6) C32 0.046(5) 0.079(6) 0.106(7) -0.031(5) 0.017(5) -0.001(5) C33 0.038(4) 0.036(3) 0.051(4) 0.005(3) 0.014(3) -0.004(3) C34 0.028(4) 0.042(4) 0.038(3) -0.005(3) 0.007(3) -0.005(3) C35 0.033(4) 0.034(3) 0.025(3) -0.004(3) 0.006(2) -0.006(3) C36 0.039(4) 0.029(3) 0.034(3) -0.007(3) 0.008(3) 0.003(3) C37 0.029(4) 0.047(4) 0.065(4) -0.001(4) 0.027(3) 0.003(3) C38 0.064(6) 0.045(4) 0.075(5) -0.019(4) 0.015(4) 0.000(4) C39 0.062(6) 0.046(5) 0.137(8) -0.019(5) 0.036(6) -0.002(4) C40 0.078(7) 0.035(4) 0.132(8) 0.003(5) 0.044(6) 0.017(4) C41 0.039(5) 0.082(6) 0.102(6) 0.015(5) 0.018(4) 0.014(5) C42 0.032(4) 0.064(5) 0.067(5) 0.005(4) 0.010(4) 0.008(4) C43 0.104(8) 0.039(4) 0.095(6) -0.010(4) 0.041(6) -0.004(5) C44 0.117(10) 0.052(6) 0.168(11) -0.030(7) 0.069(9) -0.021(6) C45 0.091(9) 0.054(6) 0.184(12) 0.014(7) 0.058(8) 0.011(6) C46 0.074(7) 0.067(6) 0.196(12) 0.059(7) 0.037(8) 0.022(6) C47 0.068(6) 0.065(5) 0.093(6) 0.027(5) 0.009(5) 0.014(5) C48 0.033(4) 0.043(4) 0.070(5) 0.007(4) 0.022(4) -0.003(3) C49 0.044(4) 0.027(3) 0.043(4) 0.000(3) 0.017(3) 0.000(3) C50 0.026(3) 0.042(3) 0.030(3) 0.005(3) 0.008(3) 0.003(3) C51 0.032(4) 0.027(3) 0.035(3) -0.001(3) 0.012(3) -0.003(3) C52 0.032(4) 0.051(4) 0.030(3) -0.001(3) 0.007(3) 0.001(3) C53 0.037(4) 0.041(4) 0.067(4) 0.007(4) 0.008(3) 0.003(3) C54 0.052(5) 0.047(4) 0.085(6) -0.008(4) 0.018(4) -0.018(4) C55 0.068(6) 0.051(4) 0.073(5) 0.006(4) 0.022(5) -0.010(4) C56 0.062(5) 0.052(4) 0.050(4) 0.007(4) 0.016(4) -0.004(4) C57 0.028(4) 0.055(4) 0.044(4) 0.005(3) 0.009(3) 0.002(3) C58 0.029(4) 0.044(4) 0.051(4) -0.001(3) 0.016(3) 0.001(3) C59 0.025(3) 0.031(3) 0.038(3) 0.002(3) 0.011(3) 0.001(3) C60 0.030(4) 0.043(4) 0.051(4) -0.006(3) 0.021(3) -0.002(3) C61 0.026(3) 0.042(3) 0.049(4) -0.004(3) 0.019(3) 0.006(3) C62 0.025(3) 0.029(3) 0.050(4) -0.006(3) 0.014(3) -0.001(3) C63 0.023(3) 0.028(3) 0.038(3) 0.005(3) 0.012(2) 0.000(3) C64 0.023(3) 0.039(3) 0.048(4) 0.003(3) 0.016(3) -0.001(3) C65 0.025(3) 0.040(3) 0.056(4) -0.002(3) 0.013(3) 0.009(3) C66 0.032(4) 0.044(4) 0.040(3) -0.001(3) 0.006(3) 0.005(3) C67 0.019(3) 0.041(3) 0.041(3) 0.004(3) 0.009(3) -0.002(3) C68 0.029(3) 0.036(3) 0.043(3) 0.000(3) 0.015(3) 0.008(3) C69 0.027(3) 0.056(4) 0.033(3) -0.003(3) 0.007(3) 0.003(3) C70 0.061(6) 0.066(5) 0.074(5) 0.002(4) 0.031(4) 0.015(5) C71 0.104(8) 0.068(6) 0.132(9) 0.020(6) 0.081(7) 0.027(6) C72 0.130(11) 0.060(6) 0.139(10) -0.031(7) 0.067(9) -0.016(7) C73 0.108(10) 0.075(7) 0.133(9) -0.030(7) 0.025(7) -0.011(7) C74 0.074(7) 0.069(6) 0.077(6) -0.014(5) 0.020(5) -0.001(5) C75 0.049(5) 0.050(4) 0.059(4) -0.002(4) 0.033(4) 0.005(4) C76 0.039(4) 0.035(3) 0.036(3) -0.002(3) 0.015(3) 0.001(3) C77 0.031(4) 0.051(4) 0.029(3) 0.004(3) 0.007(3) 0.007(3) C78 0.035(4) 0.043(4) 0.031(3) -0.004(3) 0.006(3) -0.001(3) C79 0.033(4) 0.053(4) 0.048(4) -0.001(3) 0.012(3) -0.002(3) C80 0.068(6) 0.060(5) 0.072(5) -0.024(4) 0.040(4) -0.023(5) C81 0.066(6) 0.092(7) 0.111(7) -0.044(6) 0.049(6) -0.037(6) C82 0.067(6) 0.077(6) 0.096(7) -0.025(5) 0.020(5) -0.033(5) C83 0.081(7) 0.073(6) 0.068(5) -0.029(5) 0.028(5) -0.012(5) C84 0.052(5) 0.062(4) 0.048(4) -0.006(4) 0.022(3) -0.002(4) C85 0.066(6) 0.054(4) 0.082(5) -0.012(4) 0.040(5) -0.004(4) C86 0.076(7) 0.077(6) 0.144(9) -0.014(6) 0.079(7) -0.009(6) C87 0.056(6) 0.069(6) 0.120(7) 0.003(5) 0.040(6) -0.009(5) C88 0.044(6) 0.101(7) 0.127(8) -0.033(6) 0.021(5) -0.032(6) C89 0.047(5) 0.074(6) 0.090(6) -0.009(5) 0.019(4) -0.015(5) C90 0.044(4) 0.041(4) 0.057(4) 0.005(3) 0.023(3) 0.002(3) C91 0.027(3) 0.041(3) 0.040(3) 0.005(3) 0.012(3) 0.002(3) C92 0.027(4) 0.037(3) 0.035(3) 0.003(3) 0.008(3) 0.001(3) C93 0.032(4) 0.039(3) 0.032(3) 0.002(3) 0.012(3) -0.010(3) C94 0.038(4) 0.043(4) 0.054(4) 0.000(3) 0.020(3) -0.002(3) C95 0.041(5) 0.072(5) 0.069(5) 0.005(4) 0.014(4) -0.011(4) C96 0.043(5) 0.118(8) 0.089(6) -0.001(6) 0.017(5) -0.016(6) C97 0.074(7) 0.071(6) 0.128(8) -0.021(6) 0.055(7) -0.029(6) C98 0.083(7) 0.039(4) 0.078(5) 0.003(4) 0.037(5) -0.002(4) C99 0.049(5) 0.040(4) 0.055(4) 0.002(3) 0.017(3) -0.004(3) C100 0.035(4) 0.038(3) 0.045(4) 0.004(3) 0.006(3) 0.009(3) C101 0.022(3) 0.034(3) 0.048(4) 0.002(3) 0.010(3) 0.007(3) C102 0.036(4) 0.025(3) 0.046(4) 0.001(3) 0.016(3) 0.001(3) C103 0.022(3) 0.030(3) 0.040(3) 0.003(3) 0.011(3) 0.001(3) C104 0.036(4) 0.027(3) 0.063(4) 0.001(3) 0.024(3) 0.003(3) C105 0.052(4) 0.029(3) 0.058(4) -0.001(3) 0.013(3) 0.008(3) C106 0.038(4) 0.034(3) 0.052(4) 0.013(3) 0.010(3) 0.010(3) C107 0.031(4) 0.028(3) 0.061(4) 0.001(3) 0.018(3) 0.004(3) C108 0.031(3) 0.026(3) 0.039(3) -0.004(3) 0.009(3) 0.001(3) C109 0.044(4) 0.038(4) 0.049(4) -0.013(3) 0.018(3) 0.004(3) C110 0.058(5) 0.025(3) 0.067(5) -0.004(3) 0.021(4) 0.004(3) C111 0.087(8) 0.069(6) 0.097(7) 0.005(5) 0.047(6) -0.003(6) C112 0.080(8) 0.126(10) 0.141(10) 0.031(8) 0.048(7) -0.025(8) C113 0.072(8) 0.095(8) 0.135(10) 0.034(7) 0.002(7) -0.035(7) C114 0.078(7) 0.059(5) 0.089(6) 0.018(5) -0.011(5) -0.013(5) C115 0.064(6) 0.067(5) 0.050(4) 0.006(4) 0.006(4) -0.011(5) C116 0.056(5) 0.050(4) 0.044(4) 0.009(4) 0.013(3) 0.001(4) C117 0.035(4) 0.038(3) 0.038(3) -0.003(3) 0.010(3) -0.008(3) C118 0.046(4) 0.041(4) 0.029(3) -0.005(3) 0.008(3) 0.006(3) C119 0.060(5) 0.036(3) 0.043(4) -0.004(3) 0.018(3) 0.007(4) C120 0.040(4) 0.045(4) 0.052(4) 0.000(3) 0.020(3) 0.003(4) C121 0.045(5) 0.037(4) 0.072(5) 0.018(4) 0.015(4) 0.010(4) C122 0.068(6) 0.044(4) 0.122(7) 0.020(5) 0.059(6) 0.024(4) C123 0.090(8) 0.066(6) 0.252(15) 0.059(8) 0.121(10) 0.031(6) C124 0.046(7) 0.112(10) 0.185(13) 0.023(9) 0.008(8) -0.004(7) C125 0.044(6) 0.107(8) 0.173(11) 0.025(8) 0.016(7) -0.001(6) C126 0.056(6) 0.075(6) 0.093(6) 0.008(5) 0.010(5) -0.014(5) _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 Cu1 N6 1.862(5) . ? Cu1 N1 1.872(6) . ? Cu2 N2 1.847(5) . ? Cu2 N3 1.851(5) . ? Cu3 N4 1.851(5) . ? Cu3 N5 1.853(5) . ? Cu4 N7 1.855(6) . ? Cu4 N12 1.867(5) . ? Cu5 N9 1.863(5) . ? Cu5 N8 1.863(5) . ? Cu6 N11 1.851(5) . ? Cu6 N10 1.857(5) . ? N1 N2 1.357(7) . ? N1 C7 1.361(8) . ? N2 C9 1.343(8) . ? N3 C91 1.346(8) . ? N3 N4 1.371(7) . ? N4 C93 1.358(8) . ? N5 C51 1.356(8) . ? N5 N6 1.371(7) . ? N6 C49 1.342(8) . ? N7 C36 1.358(8) . ? N7 N8 1.385(7) . ? N8 C34 1.349(8) . ? N9 C120 1.335(8) . ? N9 N10 1.363(7) . ? N10 C117 1.349(8) . ? N11 C78 1.356(8) . ? N11 N12 1.378(7) . ? N12 C76 1.312(8) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C6 C7 1.485(7) . ? C7 C8 1.369(9) . ? C8 C9 1.421(9) . ? C8 C16 1.498(8) . ? C9 C10 1.452(8) . ? C10 C11 1.3900 . ? C10 C15 1.3900 . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C14 C15 1.3900 . ? C16 C17 1.540(8) . ? C17 C22 1.356(8) . ? C17 C18 1.407(8) . ? C18 C19 1.369(8) . ? C19 C20 1.412(8) . ? C20 C21 1.416(8) . ? C20 C23 1.417(8) . ? C21 C22 1.415(8) . ? C21 C26 1.439(8) . ? C23 C24 1.346(8) . ? C24 C25 1.412(8) . ? C25 C26 1.346(8) . ? C25 C27 1.537(8) . ? C27 C35 1.472(8) . ? C28 C29 1.3900 . ? C28 C33 1.3900 . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C31 C32 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.455(7) . ? C34 C35 1.415(8) . ? C35 C36 1.348(9) . ? C36 C37 1.490(7) . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C43 C48 1.3900 . ? C43 C44 1.3901 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C48 C49 1.485(7) . ? C49 C50 1.379(9) . ? C50 C51 1.381(8) . ? C50 C58 1.490(8) . ? C51 C52 1.460(8) . ? C52 C53 1.371(9) . ? C52 C57 1.415(9) . ? C53 C54 1.394(9) . ? C54 C55 1.391(11) . ? C55 C56 1.324(11) . ? C56 C57 1.389(9) . ? C58 C59 1.491(8) . ? C59 C64 1.361(8) . ? C59 C60 1.414(8) . ? C60 C61 1.363(8) . ? C61 C62 1.400(8) . ? C62 C65 1.411(8) . ? C62 C63 1.419(8) . ? C63 C68 1.416(8) . ? C63 C64 1.419(8) . ? C65 C66 1.339(8) . ? C66 C67 1.396(8) . ? C67 C68 1.369(8) . ? C67 C69 1.524(8) . ? C69 C77 1.478(9) . ? C70 C71 1.3900 . ? C70 C75 1.3900 . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.490(7) . ? C76 C77 1.398(9) . ? C77 C78 1.369(9) . ? C78 C79 1.458(9) . ? C79 C80 1.393(10) . ? C79 C84 1.399(9) . ? C80 C81 1.386(11) . ? C81 C82 1.383(12) . ? C82 C83 1.376(12) . ? C83 C84 1.394(10) . ? C85 C86 1.3900 . ? C85 C90 1.3900 . ? C86 C87 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C89 C90 1.3900 . ? C90 C91 1.488(7) . ? C91 C92 1.374(8) . ? C92 C93 1.391(9) . ? C92 C100 1.497(8) . ? C93 C94 1.470(7) . ? C94 C95 1.3900 . ? C94 C99 1.3900 . ? C95 C96 1.3900 . ? C96 C97 1.3900 . ? C97 C98 1.3900 . ? C98 C99 1.3900 . ? C100 C101 1.532(8) . ? C101 C102 1.339(8) . ? C101 C106 1.435(8) . ? C102 C103 1.432(8) . ? C103 C104 1.420(8) . ? C103 C107 1.424(8) . ? C104 C110 1.422(9) . ? C104 C105 1.436(9) . ? C105 C106 1.330(9) . ? C107 C108 1.352(8) . ? C108 C109 1.417(8) . ? C108 C119 1.498(8) . ? C109 C110 1.329(9) . ? C111 C112 1.3900 . ? C111 C116 1.3900 . ? C112 C113 1.3900 . ? C113 C114 1.3900 . ? C114 C115 1.3900 . ? C115 C116 1.3900 . ? C116 C117 1.479(8) . ? C117 C118 1.383(9) . ? C118 C120 1.395(9) . ? C118 C119 1.499(9) . ? C120 C121 1.468(8) . ? C121 C122 1.3900 . ? C121 C126 1.3900 . ? C122 C123 1.3900 . ? C123 C124 1.3900 . ? C124 C125 1.3900 . ? C125 C126 1.3900 . ? 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 N6 Cu1 N1 176.6(3) . . ? N2 Cu2 N3 177.5(2) . . ? N4 Cu3 N5 177.4(2) . . ? N7 Cu4 N12 175.4(2) . . ? N9 Cu5 N8 175.7(2) . . ? N11 Cu6 N10 176.6(2) . . ? N2 N1 C7 108.3(5) . . ? N2 N1 Cu1 118.2(4) . . ? C7 N1 Cu1 131.1(5) . . ? C9 N2 N1 108.8(5) . . ? C9 N2 Cu2 130.5(5) . . ? N1 N2 Cu2 120.6(4) . . ? C91 N3 N4 107.8(5) . . ? C91 N3 Cu2 131.8(4) . . ? N4 N3 Cu2 120.4(4) . . ? C93 N4 N3 107.4(5) . . ? C93 N4 Cu3 134.2(4) . . ? N3 N4 Cu3 118.3(4) . . ? C51 N5 N6 107.7(5) . . ? C51 N5 Cu3 128.7(4) . . ? N6 N5 Cu3 121.9(4) . . ? C49 N6 N5 107.6(5) . . ? C49 N6 Cu1 134.2(4) . . ? N5 N6 Cu1 117.9(4) . . ? C36 N7 N8 106.4(5) . . ? C36 N7 Cu4 133.2(5) . . ? N8 N7 Cu4 120.4(4) . . ? C34 N8 N7 108.6(5) . . ? C34 N8 Cu5 133.0(5) . . ? N7 N8 Cu5 118.2(4) . . ? C120 N9 N10 109.3(5) . . ? C120 N9 Cu5 128.6(5) . . ? N10 N9 Cu5 122.1(4) . . ? C117 N10 N9 107.6(5) . . ? C117 N10 Cu6 132.3(5) . . ? N9 N10 Cu6 119.9(4) . . ? C78 N11 N12 106.3(5) . . ? C78 N11 Cu6 132.9(5) . . ? N12 N11 Cu6 120.4(4) . . ? C76 N12 N11 108.6(5) . . ? C76 N12 Cu4 132.3(5) . . ? N11 N12 Cu4 118.8(4) . . ? C2 C1 C6 120.0 . . ? C1 C2 C3 120.0 . . ? C4 C3 C2 120.0 . . ? C3 C4 C5 120.0 . . ? C4 C5 C6 120.0 . . ? C5 C6 C1 120.0 . . ? C5 C6 C7 118.4(4) . . ? C1 C6 C7 121.6(4) . . ? N1 C7 C8 109.3(6) . . ? N1 C7 C6 120.3(6) . . ? C8 C7 C6 130.5(6) . . ? C7 C8 C9 105.3(6) . . ? C7 C8 C16 125.9(6) . . ? C9 C8 C16 128.6(6) . . ? N2 C9 C8 108.2(6) . . ? N2 C9 C10 123.2(6) . . ? C8 C9 C10 128.5(6) . . ? C11 C10 C15 120.0 . . ? C11 C10 C9 122.1(5) . . ? C15 C10 C9 117.9(5) . . ? C10 C11 C12 120.0 . . ? C11 C12 C13 120.0 . . ? C14 C13 C12 120.0 . . ? C15 C14 C13 120.0 . . ? C14 C15 C10 120.0 . . ? C8 C16 C17 114.5(5) . . ? C22 C17 C18 117.7(5) . . ? C22 C17 C16 123.5(5) . . ? C18 C17 C16 118.8(5) . . ? C19 C18 C17 122.3(6) . . ? C18 C19 C20 119.9(5) . . ? C19 C20 C21 118.8(5) . . ? C19 C20 C23 122.6(5) . . ? C21 C20 C23 118.6(6) . . ? C22 C21 C20 118.4(5) . . ? C22 C21 C26 123.4(5) . . ? C20 C21 C26 118.2(5) . . ? C17 C22 C21 122.8(5) . . ? C24 C23 C20 120.6(6) . . ? C23 C24 C25 122.1(5) . . ? C26 C25 C24 118.7(6) . . ? C26 C25 C27 122.3(5) . . ? C24 C25 C27 119.0(5) . . ? C25 C26 C21 121.8(6) . . ? C35 C27 C25 117.1(5) . . ? C29 C28 C33 120.0 . . ? C28 C29 C30 120.0 . . ? C29 C30 C31 120.0 . . ? C32 C31 C30 120.0 . . ? C31 C32 C33 120.0 . . ? C32 C33 C28 120.0 . . ? C32 C33 C34 120.2(4) . . ? C28 C33 C34 119.5(4) . . ? N8 C34 C35 108.2(6) . . ? N8 C34 C33 122.4(5) . . ? C35 C34 C33 129.1(6) . . ? C36 C35 C34 105.4(5) . . ? C36 C35 C27 127.4(6) . . ? C34 C35 C27 126.5(6) . . ? C35 C36 N7 111.3(5) . . ? C35 C36 C37 129.3(6) . . ? N7 C36 C37 118.6(5) . . ? C38 C37 C42 120.0 . . ? C38 C37 C36 118.9(3) . . ? C42 C37 C36 121.1(3) . . ? C37 C38 C39 120.0 . . ? C40 C39 C38 120.0 . . ? C39 C40 C41 120.0 . . ? C42 C41 C40 120.0 . . ? C41 C42 C37 120.0 . . ? C48 C43 C44 120.0 . . ? C45 C44 C43 120.0 . . ? C46 C45 C44 120.0 . . ? C45 C46 C47 120.0 . . ? C48 C47 C46 120.0 . . ? C47 C48 C43 120.0 . . ? C47 C48 C49 118.9(3) . . ? C43 C48 C49 121.1(3) . . ? N6 C49 C50 110.2(5) . . ? N6 C49 C48 123.6(6) . . ? C50 C49 C48 126.1(6) . . ? C49 C50 C51 105.1(5) . . ? C49 C50 C58 125.6(6) . . ? C51 C50 C58 128.7(6) . . ? N5 C51 C50 109.4(5) . . ? N5 C51 C52 120.2(5) . . ? C50 C51 C52 130.2(6) . . ? C53 C52 C57 118.7(6) . . ? C53 C52 C51 121.4(6) . . ? C57 C52 C51 119.8(6) . . ? C52 C53 C54 119.9(7) . . ? C55 C54 C53 120.1(7) . . ? C56 C55 C54 120.5(7) . . ? C55 C56 C57 121.0(7) . . ? C56 C57 C52 119.7(6) . . ? C50 C58 C59 120.5(5) . . ? C64 C59 C60 117.8(5) . . ? C64 C59 C58 123.8(5) . . ? C60 C59 C58 118.3(5) . . ? C61 C60 C59 122.2(6) . . ? C60 C61 C62 120.5(6) . . ? C61 C62 C65 123.2(6) . . ? C61 C62 C63 118.5(5) . . ? C65 C62 C63 118.3(5) . . ? C68 C63 C64 122.8(5) . . ? C68 C63 C62 118.2(5) . . ? C64 C63 C62 119.0(5) . . ? C59 C64 C63 121.9(6) . . ? C66 C65 C62 120.6(6) . . ? C65 C66 C67 123.3(6) . . ? C68 C67 C66 117.1(5) . . ? C68 C67 C69 123.7(5) . . ? C66 C67 C69 119.2(5) . . ? C67 C68 C63 122.6(6) . . ? C77 C69 C67 116.0(5) . . ? C71 C70 C75 120.0 . . ? C70 C71 C72 120.0 . . ? C71 C72 C73 120.0 . . ? C72 C73 C74 120.0 . . ? C75 C74 C73 120.0 . . ? C74 C75 C70 120.0 . . ? C74 C75 C76 118.9(4) . . ? C70 C75 C76 121.1(4) . . ? N12 C76 C77 110.5(5) . . ? N12 C76 C75 121.2(6) . . ? C77 C76 C75 128.2(6) . . ? C78 C77 C76 103.8(6) . . ? C78 C77 C69 128.3(6) . . ? C76 C77 C69 127.6(6) . . ? N11 C78 C77 110.7(6) . . ? N11 C78 C79 120.3(6) . . ? C77 C78 C79 128.9(6) . . ? C80 C79 C84 118.5(6) . . ? C80 C79 C78 120.3(6) . . ? C84 C79 C78 121.2(6) . . ? C81 C80 C79 121.6(7) . . ? C82 C81 C80 119.2(8) . . ? C83 C82 C81 120.3(8) . . ? C82 C83 C84 120.7(7) . . ? C79 C84 C83 119.6(7) . . ? C86 C85 C90 120.0 . . ? C85 C86 C87 120.0 . . ? C86 C87 C88 120.0 . . ? C89 C88 C87 120.0 . . ? C90 C89 C88 120.0 . . ? C89 C90 C85 120.0 . . ? C89 C90 C91 119.9(4) . . ? C85 C90 C91 120.0(4) . . ? N3 C91 C92 110.5(5) . . ? N3 C91 C90 120.0(5) . . ? C92 C91 C90 129.3(6) . . ? C91 C92 C93 104.7(5) . . ? C91 C92 C100 128.4(6) . . ? C93 C92 C100 126.8(6) . . ? N4 C93 C92 109.6(5) . . ? N4 C93 C94 122.1(5) . . ? C92 C93 C94 128.3(6) . . ? C95 C94 C99 120.0 . . ? C95 C94 C93 120.1(4) . . ? C99 C94 C93 119.8(4) . . ? C96 C95 C94 120.0 . . ? C95 C96 C97 120.0 . . ? C98 C97 C96 120.0 . . ? C99 C98 C97 120.0 . . ? C98 C99 C94 120.0 . . ? C92 C100 C101 116.3(5) . . ? C102 C101 C106 118.3(5) . . ? C102 C101 C100 124.9(5) . . ? C106 C101 C100 116.7(5) . . ? C101 C102 C103 122.8(5) . . ? C104 C103 C107 117.8(5) . . ? C104 C103 C102 118.1(5) . . ? C107 C103 C102 124.1(5) . . ? C103 C104 C110 118.4(6) . . ? C103 C104 C105 118.0(6) . . ? C110 C104 C105 123.6(6) . . ? C106 C105 C104 121.3(6) . . ? C105 C106 C101 121.5(6) . . ? C108 C107 C103 122.9(5) . . ? C107 C108 C109 117.0(5) . . ? C107 C108 C119 124.4(5) . . ? C109 C108 C119 118.6(5) . . ? C110 C109 C108 123.2(6) . . ? C109 C110 C104 120.4(6) . . ? C112 C111 C116 120.0 . . ? C111 C112 C113 120.0 . . ? C114 C113 C112 120.0 . . ? C115 C114 C113 120.0 . . ? C114 C115 C116 120.0 . . ? C115 C116 C111 120.0 . . ? C115 C116 C117 119.0(5) . . ? C111 C116 C117 120.9(5) . . ? N10 C117 C118 109.1(6) . . ? N10 C117 C116 122.3(6) . . ? C118 C117 C116 128.6(6) . . ? C117 C118 C120 105.6(6) . . ? C117 C118 C119 126.7(7) . . ? C120 C118 C119 126.8(7) . . ? C108 C119 C118 116.1(5) . . ? N9 C120 C118 108.3(6) . . ? N9 C120 C121 123.0(6) . . ? C118 C120 C121 128.7(6) . . ? C122 C121 C126 120.0 . . ? C122 C121 C120 121.7(5) . . ? C126 C121 C120 118.1(5) . . ? C123 C122 C121 120.0 . . ? C122 C123 C124 120.0 . . ? C125 C124 C123 120.0 . . ? C124 C125 C126 120.0 . . ? C125 C126 C121 120.0 . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.39 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.389 _refine_diff_density_min -0.337 _refine_diff_density_rms 0.071 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.170 -0.023 0.497 643 70 ' ' 2 0.170 -0.017 0.997 643 70 ' ' 3 0.670 -0.040 0.497 644 70 ' ' 4 0.670 0.026 0.997 643 70 ' ' 5 0.327 0.149 0.010 17 2 ' ' 6 0.827 0.351 0.510 17 2 ' ' 7 0.827 0.649 0.010 17 2 ' ' 8 0.327 0.851 0.510 17 2 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 933023' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_Agdipz _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C139.75 H115.75 Ag6 Cl5.25 N12' _chemical_formula_weight 2796.53 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 29.531(6) _cell_length_b 17.782(4) _cell_length_c 25.286(5) _cell_angle_alpha 90.00 _cell_angle_beta 112.31(3) _cell_angle_gamma 90.00 _cell_volume 12284(4) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 17717 _cell_measurement_theta_min 3.0361 _cell_measurement_theta_max 27.5297 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.512 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5638 _exptl_absorpt_coefficient_mu 1.108 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8088 _exptl_absorpt_correction_T_max 0.9127 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CCD _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19972 _diffrn_reflns_av_R_equivalents 0.0454 _diffrn_reflns_av_unetI/netI 0.0938 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.04 _diffrn_reflns_theta_max 25.68 _reflns_number_total 14041 _reflns_number_gt 11535 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0000P)^2^+230.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment 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 0.03(4) _refine_ls_number_reflns 14041 _refine_ls_number_parameters 1575 _refine_ls_number_restraints 1490 _refine_ls_R_factor_all 0.0808 _refine_ls_R_factor_gt 0.0655 _refine_ls_wR_factor_ref 0.1419 _refine_ls_wR_factor_gt 0.1308 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.000 _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 0.49473(5) 0.60018(6) 0.40923(6) 0.0339(3) Uani 1 1 d . . . Ag2 Ag 0.38575(5) 0.53537(6) 0.41382(6) 0.0312(3) Uani 1 1 d . . . Ag3 Ag 0.40598(5) 0.73155(6) 0.41438(6) 0.0317(3) Uani 1 1 d . . . Ag4 Ag 0.39474(5) 0.56068(6) 0.09899(6) 0.0330(3) Uani 1 1 d . . . Ag5 Ag 0.27336(5) 0.49635(6) 0.07007(6) 0.0344(3) Uani 1 1 d . . . Ag6 Ag 0.30272(5) 0.68797(6) 0.09169(6) 0.0335(3) Uani 1 1 d . . . N1 N 0.4822(5) 0.4842(7) 0.4093(6) 0.036(3) Uani 1 1 d . . . N2 N 0.4375(4) 0.4605(7) 0.4087(6) 0.033(3) Uani 1 1 d . . . N3 N 0.3762(5) 0.4459(7) 0.0908(5) 0.035(3) Uani 1 1 d . . . N4 N 0.3307(5) 0.4211(7) 0.0803(6) 0.034(3) Uani 1 1 d . . . N5 N 0.3333(4) 0.6142(6) 0.4159(5) 0.028(3) Uani 1 1 d . . . N6 N 0.3378(4) 0.6900(7) 0.4037(5) 0.031(3) Uani 1 1 d . . . N7 N 0.2204(4) 0.5759(6) 0.0700(6) 0.034(3) Uani 1 1 d . . . N8 N 0.2332(4) 0.6484(7) 0.0817(5) 0.029(3) Uani 1 1 d . . . N9 N 0.4763(5) 0.7648(6) 0.4248(5) 0.035(3) Uani 1 1 d U . . N10 N 0.5072(4) 0.7163(7) 0.4110(6) 0.038(3) Uani 1 1 d . . . N11 N 0.3683(4) 0.7266(7) 0.0917(5) 0.034(3) Uani 1 1 d . . . N12 N 0.4077(4) 0.6782(6) 0.0988(6) 0.033(3) Uani 1 1 d . . . C1 C 0.5762(6) 0.4006(10) 0.3708(8) 0.046(4) Uani 1 1 d . . . H1 H 0.5546 0.3684 0.3424 0.055 Uiso 1 1 calc R . . C2 C 0.6233(7) 0.4104(10) 0.3738(8) 0.058(5) Uani 1 1 d . . . H2 H 0.6338 0.3834 0.3481 0.070 Uiso 1 1 calc R . . C3 C 0.6558(6) 0.4585(10) 0.4129(8) 0.051(5) Uani 1 1 d . . . H3 H 0.6879 0.4659 0.4138 0.061 Uiso 1 1 calc R . . C4 C 0.6402(6) 0.4949(11) 0.4504(9) 0.062(6) Uani 1 1 d . . . H4 H 0.6618 0.5273 0.4786 0.074 Uiso 1 1 calc R . . C5 C 0.5914(5) 0.4842(9) 0.4471(7) 0.041(4) Uani 1 1 d . . . H5 H 0.5808 0.5113 0.4727 0.049 Uiso 1 1 calc R . . C6 C 0.5595(5) 0.4371(8) 0.4090(6) 0.031(3) Uani 1 1 d . . . C7 C 0.5101(5) 0.4247(8) 0.4074(6) 0.028(3) Uani 1 1 d . . . C8 C 0.4843(5) 0.3586(7) 0.4068(5) 0.023(3) Uani 1 1 d . . . C9 C 0.4370(6) 0.3830(8) 0.4057(6) 0.033(4) Uani 1 1 d . . . C10 C 0.3960(6) 0.3380(7) 0.4057(7) 0.031(4) Uani 1 1 d . . . C11 C 0.4007(6) 0.2781(7) 0.4419(7) 0.031(4) Uani 1 1 d . . . H11 H 0.4321 0.2656 0.4694 0.037 Uiso 1 1 calc R . . C12 C 0.3588(7) 0.2337(9) 0.4389(7) 0.047(4) Uani 1 1 d . . . H12 H 0.3615 0.1946 0.4656 0.057 Uiso 1 1 calc R . . C13 C 0.3149(7) 0.2507(11) 0.3954(9) 0.060(6) Uani 1 1 d . . . H13 H 0.2879 0.2180 0.3891 0.071 Uiso 1 1 calc R . . C14 C 0.3082(6) 0.3121(10) 0.3609(8) 0.051(5) Uani 1 1 d . . . H14 H 0.2765 0.3271 0.3357 0.061 Uiso 1 1 calc R . . C15 C 0.3488(5) 0.3509(9) 0.3640(7) 0.042(4) Uani 1 1 d . . . H15 H 0.3452 0.3891 0.3364 0.051 Uiso 1 1 calc R . . C16 C 0.5015(5) 0.2782(7) 0.4079(7) 0.034(4) Uani 1 1 d . . . H16A H 0.5377 0.2783 0.4244 0.040 Uiso 1 1 calc R . . H16B H 0.4905 0.2494 0.4344 0.040 Uiso 1 1 calc R . . C17 C 0.4853(5) 0.2362(8) 0.3525(6) 0.029(3) Uani 1 1 d . . . C18 C 0.4991(5) 0.1556(8) 0.3558(6) 0.033(3) Uani 1 1 d . . . H18 H 0.5168 0.1331 0.3919 0.039 Uiso 1 1 calc R . . C19 C 0.4866(5) 0.1143(7) 0.3077(6) 0.024(3) Uani 1 1 d . . . H19 H 0.4950 0.0624 0.3117 0.029 Uiso 1 1 calc R . . C20 C 0.4625(5) 0.1416(8) 0.2526(6) 0.029(3) Uani 1 1 d . . . C21 C 0.4495(5) 0.2229(7) 0.2474(6) 0.021(3) Uani 1 1 d . . . C22 C 0.4613(5) 0.2644(7) 0.2994(6) 0.025(3) Uani 1 1 d U . . H22 H 0.4515 0.3156 0.2965 0.030 Uiso 1 1 calc R . . C23 C 0.4523(5) 0.1018(8) 0.2027(6) 0.035(4) Uani 1 1 d . . . H23 H 0.4601 0.0497 0.2053 0.041 Uiso 1 1 calc R . . C24 C 0.4317(5) 0.1328(7) 0.1500(6) 0.032(3) Uani 1 1 d U . . H24 H 0.4250 0.1019 0.1172 0.038 Uiso 1 1 calc R . . C25 C 0.4195(5) 0.2128(8) 0.1426(6) 0.037(4) Uani 1 1 d . . . C26 C 0.4278(5) 0.2524(7) 0.1938(7) 0.034(4) Uani 1 1 d . . . H26 H 0.4175 0.3034 0.1908 0.041 Uiso 1 1 calc R . . C27 C 0.3978(6) 0.2415(8) 0.0833(7) 0.043(4) Uani 1 1 d U . . H27A H 0.3710 0.2074 0.0606 0.051 Uiso 1 1 calc R . . H27B H 0.4231 0.2399 0.0665 0.051 Uiso 1 1 calc R . . C28 C 0.4808(6) 0.3752(8) 0.0657(8) 0.044(4) Uani 1 1 d . . . H28 H 0.4603 0.3530 0.0305 0.053 Uiso 1 1 calc R . . C29 C 0.5282(7) 0.3820(10) 0.0766(10) 0.062(6) Uani 1 1 d . . . H29 H 0.5411 0.3685 0.0488 0.074 Uiso 1 1 calc R . . C30 C 0.5580(7) 0.4088(11) 0.1288(11) 0.074(7) Uani 1 1 d . . . H30 H 0.5923 0.4109 0.1384 0.088 Uiso 1 1 calc R . . C31 C 0.5385(7) 0.4333(11) 0.1682(9) 0.064(5) Uani 1 1 d U . . H31 H 0.5591 0.4535 0.2040 0.077 Uiso 1 1 calc R . . C32 C 0.4892(6) 0.4276(10) 0.1543(7) 0.046(4) Uani 1 1 d . . . H32 H 0.4753 0.4439 0.1806 0.055 Uiso 1 1 calc R . . C33 C 0.4601(6) 0.3986(8) 0.1027(7) 0.038(4) Uani 1 1 d . . . C34 C 0.4059(6) 0.3884(10) 0.0909(7) 0.041(4) Uani 1 1 d . . . C35 C 0.3775(5) 0.3222(8) 0.0779(6) 0.031(3) Uani 1 1 d . . . C36 C 0.3312(5) 0.3446(9) 0.0742(6) 0.033(4) Uani 1 1 d . . . C37 C 0.2862(6) 0.2974(8) 0.0633(7) 0.039(4) Uani 1 1 d . . . C38 C 0.2742(6) 0.2390(9) 0.0258(7) 0.046(4) Uani 1 1 d . . . H38 H 0.2956 0.2287 0.0066 0.055 Uiso 1 1 calc R . . C39 C 0.2329(8) 0.1926(11) 0.0129(10) 0.076(5) Uani 1 1 d U . . H39 H 0.2262 0.1530 -0.0143 0.091 Uiso 1 1 calc R . . C40 C 0.2028(8) 0.2075(11) 0.0417(11) 0.080(6) Uani 1 1 d U . . H40 H 0.1745 0.1773 0.0343 0.096 Uiso 1 1 calc R . . C41 C 0.2120(8) 0.2626(12) 0.0793(11) 0.075(5) Uani 1 1 d U . . H41 H 0.1909 0.2702 0.0994 0.090 Uiso 1 1 calc R . . C42 C 0.2542(7) 0.3121(10) 0.0905(10) 0.062(5) Uani 1 1 d U . . H42 H 0.2596 0.3535 0.1159 0.075 Uiso 1 1 calc R . . C43 C 0.3060(5) 0.4772(8) 0.4591(6) 0.034(3) Uani 1 1 d . . . H43 H 0.3385 0.4950 0.4781 0.041 Uiso 1 1 calc R . . C44 C 0.2935(6) 0.4033(8) 0.4705(7) 0.042(4) Uani 1 1 d . . . H44 H 0.3172 0.3711 0.4967 0.050 Uiso 1 1 calc R . . C45 C 0.2447(7) 0.3796(9) 0.4417(7) 0.046(5) Uani 1 1 d . . . H45 H 0.2363 0.3299 0.4484 0.055 Uiso 1 1 calc R . . C46 C 0.2080(7) 0.4243(9) 0.4040(7) 0.045(4) Uani 1 1 d . . . H46 H 0.1751 0.4079 0.3861 0.054 Uiso 1 1 calc R . . C47 C 0.2242(5) 0.4988(8) 0.3941(7) 0.037(4) Uani 1 1 d . . . H47 H 0.2007 0.5312 0.3679 0.044 Uiso 1 1 calc R . . C48 C 0.2705(6) 0.5245(8) 0.4198(6) 0.027(3) Uani 1 1 d . . . C49 C 0.2860(5) 0.6006(7) 0.4080(6) 0.030(3) Uani 1 1 d . . . C50 C 0.2590(5) 0.6670(7) 0.3948(6) 0.024(3) Uani 1 1 d . . . C51 C 0.2931(5) 0.7218(7) 0.3925(5) 0.019(3) Uani 1 1 d U . . C52 C 0.2835(5) 0.8052(7) 0.3810(7) 0.033(4) Uani 1 1 d . . . C53 C 0.3119(7) 0.8571(8) 0.4182(8) 0.043(4) Uani 1 1 d . . . H53 H 0.3390 0.8408 0.4508 0.052 Uiso 1 1 calc R . . C54 C 0.3020(7) 0.9358(8) 0.4094(8) 0.046(4) Uani 1 1 d . . . H54 H 0.3223 0.9720 0.4352 0.055 Uiso 1 1 calc R . . C55 C 0.2629(7) 0.9568(9) 0.3631(9) 0.060(6) Uani 1 1 d . . . H55 H 0.2543 1.0086 0.3583 0.071 Uiso 1 1 calc R . . C56 C 0.2354(6) 0.9066(9) 0.3230(9) 0.056(5) Uani 1 1 d . . . H56 H 0.2097 0.9242 0.2895 0.067 Uiso 1 1 calc R . . C57 C 0.2450(6) 0.8270(9) 0.3313(7) 0.044(4) Uani 1 1 d . . . H57 H 0.2259 0.7912 0.3041 0.053 Uiso 1 1 calc R . . C58 C 0.2064(5) 0.6816(8) 0.3929(6) 0.034(4) Uani 1 1 d . . . H58A H 0.1982 0.6410 0.4146 0.041 Uiso 1 1 calc R . . H58B H 0.2068 0.7294 0.4131 0.041 Uiso 1 1 calc R . . C59 C 0.1664(5) 0.6859(6) 0.3349(6) 0.025(3) Uani 1 1 d . . . C60 C 0.1697(5) 0.6678(7) 0.2822(6) 0.026(3) Uani 1 1 d . . . H60 H 0.2000 0.6485 0.2833 0.031 Uiso 1 1 calc R . . C61 C 0.1333(5) 0.6755(7) 0.2301(6) 0.027(3) Uani 1 1 d . . . C62 C 0.0862(4) 0.7074(7) 0.2276(5) 0.019(3) Uani 1 1 d . . . C63 C 0.0816(6) 0.7231(8) 0.2791(7) 0.038(4) Uani 1 1 d . . . H63 H 0.0511 0.7404 0.2786 0.046 Uiso 1 1 calc R . . C64 C 0.1199(5) 0.7142(7) 0.3308(6) 0.024(3) Uani 1 1 d . . . H64 H 0.1154 0.7274 0.3648 0.029 Uiso 1 1 calc R . . C65 C 0.1369(5) 0.6594(6) 0.1766(6) 0.021(3) Uani 1 1 d . . . H65 H 0.1671 0.6401 0.1772 0.025 Uiso 1 1 calc R . . C66 C 0.1008(5) 0.6695(7) 0.1256(6) 0.027(3) Uani 1 1 d . . . C67 C 0.0536(5) 0.6987(8) 0.1241(6) 0.030(3) Uani 1 1 d . . . H67 H 0.0269 0.7053 0.0886 0.036 Uiso 1 1 calc R . . C68 C 0.0487(5) 0.7167(8) 0.1756(7) 0.040(4) Uani 1 1 d . . . H68 H 0.0184 0.7361 0.1744 0.048 Uiso 1 1 calc R . . C69 C 0.1029(5) 0.6536(7) 0.0672(6) 0.033(4) Uani 1 1 d . . . H69A H 0.0811 0.6107 0.0493 0.039 Uiso 1 1 calc R . . H69B H 0.0905 0.6980 0.0423 0.039 Uiso 1 1 calc R . . C70 C 0.1525(6) 0.4494(10) 0.0035(6) 0.047(4) Uani 1 1 d . . . H70 H 0.1716 0.4675 -0.0168 0.056 Uiso 1 1 calc R . . C71 C 0.1283(6) 0.3787(10) -0.0112(7) 0.047(4) Uani 1 1 d . . . H71 H 0.1323 0.3479 -0.0399 0.057 Uiso 1 1 calc R . . C72 C 0.0988(7) 0.3560(11) 0.0172(8) 0.063(6) Uani 1 1 d . . . H72 H 0.0811 0.3102 0.0063 0.076 Uiso 1 1 calc R . . C73 C 0.0944(6) 0.3982(10) 0.0611(7) 0.045(4) Uani 1 1 d U . . H73 H 0.0751 0.3801 0.0811 0.054 Uiso 1 1 calc R . . C74 C 0.1186(6) 0.4680(8) 0.0758(7) 0.038(4) Uani 1 1 d . . . H74 H 0.1148 0.4984 0.1048 0.045 Uiso 1 1 calc R . . C75 C 0.1481(5) 0.4919(7) 0.0473(6) 0.030(3) Uani 1 1 d . . . C76 C 0.1731(5) 0.5676(8) 0.0628(6) 0.028(3) Uani 1 1 d . . . C77 C 0.1526(5) 0.6361(8) 0.0706(6) 0.028(3) Uani 1 1 d . . . C78 C 0.1959(5) 0.6850(7) 0.0848(6) 0.026(3) Uani 1 1 d . . . C79 C 0.1988(5) 0.7686(8) 0.0991(6) 0.029(3) Uani 1 1 d . . . C80 C 0.2376(6) 0.7953(8) 0.1463(7) 0.043(4) Uani 1 1 d . . . H80 H 0.2621 0.7609 0.1681 0.052 Uiso 1 1 calc R . . C81 C 0.2420(8) 0.8693(11) 0.1630(9) 0.068(6) Uani 1 1 d . . . H81 H 0.2693 0.8860 0.1951 0.082 Uiso 1 1 calc R . . C82 C 0.2051(8) 0.9195(11) 0.1312(9) 0.063(6) Uani 1 1 d . . . H82 H 0.2076 0.9708 0.1425 0.075 Uiso 1 1 calc R . . C83 C 0.1657(8) 0.8971(9) 0.0847(9) 0.055(5) Uani 1 1 d . . . H83 H 0.1418 0.9322 0.0625 0.066 Uiso 1 1 calc R . . C84 C 0.1616(7) 0.8193(11) 0.0706(7) 0.051(5) Uani 1 1 d . . . H84 H 0.1327 0.8015 0.0410 0.061 Uiso 1 1 calc R . . C85 C 0.4653(6) 0.9662(8) 0.4088(7) 0.040(4) Uani 1 1 d . . . H85 H 0.4797 0.9712 0.3812 0.048 Uiso 1 1 calc R . . C86 C 0.4375(7) 1.0270(9) 0.4192(8) 0.050(5) Uani 1 1 d . . . H86 H 0.4323 1.0711 0.3965 0.060 Uiso 1 1 calc R . . C87 C 0.4189(6) 1.0234(9) 0.4591(7) 0.048(4) Uani 1 1 d . . . H87 H 0.4008 1.0644 0.4651 0.057 Uiso 1 1 calc R . . C88 C 0.4263(6) 0.9584(9) 0.4926(7) 0.045(4) Uani 1 1 d . . . H88 H 0.4139 0.9559 0.5222 0.054 Uiso 1 1 calc R . . C89 C 0.4522(6) 0.8963(8) 0.4828(7) 0.042(4) Uani 1 1 d . . . H89 H 0.4570 0.8521 0.5054 0.050 Uiso 1 1 calc R . . C90 C 0.4705(6) 0.9013(8) 0.4393(6) 0.033(3) Uani 1 1 d . . . C91 C 0.4962(5) 0.8373(8) 0.4265(6) 0.027(3) Uani 1 1 d . . . C92 C 0.5378(5) 0.8319(8) 0.4156(6) 0.031(3) Uani 1 1 d . . . C93 C 0.5441(5) 0.7536(7) 0.4040(6) 0.025(3) Uani 1 1 d . . . C94 C 0.5811(4) 0.7166(6) 0.3864(5) 0.045(3) Uani 1 1 d GU . . C95 C 0.6309(4) 0.7288(6) 0.4154(5) 0.058(4) Uani 1 1 d GU . . H95 H 0.6421 0.7615 0.4475 0.069 Uiso 1 1 calc R . . C96 C 0.6645(3) 0.6930(7) 0.3974(6) 0.064(4) Uani 1 1 d GU . . H96 H 0.6986 0.7013 0.4173 0.077 Uiso 1 1 calc R . . C97 C 0.6482(4) 0.6452(6) 0.3505(6) 0.069(4) Uani 1 1 d GU . . H97 H 0.6711 0.6208 0.3382 0.083 Uiso 1 1 calc R . . C98 C 0.5983(5) 0.6331(6) 0.3215(5) 0.063(4) Uani 1 1 d GU . . H98 H 0.5872 0.6004 0.2894 0.075 Uiso 1 1 calc R . . C99 C 0.5648(3) 0.6688(6) 0.3394(5) 0.061(4) Uani 1 1 d GU . . H99 H 0.5307 0.6605 0.3196 0.073 Uiso 1 1 calc R . . C100 C 0.5715(5) 0.8972(7) 0.4127(6) 0.032(3) Uani 1 1 d . . . H10A H 0.5659 0.9406 0.4340 0.038 Uiso 1 1 calc R . . H10B H 0.6060 0.8813 0.4326 0.038 Uiso 1 1 calc R . . C101 C 0.5647(5) 0.9235(8) 0.3526(6) 0.030(3) Uani 1 1 d . . . C102 C 0.5893(5) 0.9906(8) 0.3464(6) 0.031(3) Uani 1 1 d . . . H102 H 0.6094 1.0178 0.3793 0.037 Uiso 1 1 calc R . . C103 C 0.5837(5) 1.0152(7) 0.2931(7) 0.035(4) Uani 1 1 d . . . H103 H 0.5997 1.0606 0.2905 0.042 Uiso 1 1 calc R . . C104 C 0.5564(4) 0.9788(7) 0.2426(5) 0.018(3) Uani 1 1 d . . . C105 C 0.5316(5) 0.9121(8) 0.2474(6) 0.027(3) Uani 1 1 d . . . C106 C 0.5359(5) 0.8873(7) 0.3020(6) 0.029(3) Uani 1 1 d . . . H106 H 0.5182 0.8437 0.3046 0.034 Uiso 1 1 calc R . . C107 C 0.5511(5) 1.0020(8) 0.1885(7) 0.035(4) Uani 1 1 d . . . H107 H 0.5683 1.0456 0.1851 0.042 Uiso 1 1 calc R . . C108 C 0.5225(5) 0.9662(7) 0.1398(6) 0.027(3) Uani 1 1 d . . . H108 H 0.5195 0.9855 0.1036 0.032 Uiso 1 1 calc R . . C109 C 0.4970(5) 0.8991(8) 0.1434(6) 0.027(3) Uani 1 1 d . . . C110 C 0.5006(5) 0.8745(7) 0.1964(6) 0.028(3) Uani 1 1 d . . . H110 H 0.4824 0.8318 0.1993 0.033 Uiso 1 1 calc R . . C111 C 0.4668(5) 0.8576(7) 0.0895(7) 0.033(3) Uani 1 1 d . . . H11A H 0.4452 0.8946 0.0624 0.039 Uiso 1 1 calc R . . H11B H 0.4894 0.8379 0.0723 0.039 Uiso 1 1 calc R . . C112 C 0.5389(6) 0.7057(10) 0.1325(8) 0.054(4) Uani 1 1 d U . . H112 H 0.5423 0.7473 0.1574 0.065 Uiso 1 1 calc R . . C113 C 0.5795(7) 0.6726(10) 0.1310(9) 0.058(4) Uani 1 1 d U . . H113 H 0.6108 0.6899 0.1559 0.070 Uiso 1 1 calc R . . C114 C 0.5764(7) 0.6141(10) 0.0938(8) 0.057(4) Uani 1 1 d U . . H114 H 0.6052 0.5936 0.0913 0.068 Uiso 1 1 calc R . . C115 C 0.5320(7) 0.5864(9) 0.0612(8) 0.052(4) Uani 1 1 d U . . H115 H 0.5300 0.5444 0.0372 0.062 Uiso 1 1 calc R . . C116 C 0.4882(6) 0.6181(9) 0.0617(7) 0.044(3) Uani 1 1 d U . . H116 H 0.4571 0.5985 0.0382 0.053 Uiso 1 1 calc R . . C117 C 0.4922(6) 0.6808(8) 0.0988(7) 0.036(3) Uani 1 1 d U . . C118 C 0.4478(5) 0.7159(8) 0.0980(6) 0.027(3) Uani 1 1 d . . . C119 C 0.4354(5) 0.7932(8) 0.0942(6) 0.031(3) Uani 1 1 d . . . C120 C 0.3851(5) 0.7988(7) 0.0873(6) 0.030(3) Uani 1 1 d . . . C121 C 0.3512(6) 0.8615(8) 0.0741(7) 0.035(3) Uani 1 1 d U . . C122 C 0.3651(6) 0.9327(8) 0.0989(7) 0.038(3) Uani 1 1 d U . . H122 H 0.3979 0.9414 0.1241 0.046 Uiso 1 1 calc R . . C123 C 0.3309(6) 0.9903(8) 0.0867(7) 0.041(3) Uani 1 1 d U . . H123 H 0.3403 1.0368 0.1063 0.049 Uiso 1 1 calc R . . C124 C 0.2850(6) 0.9823(8) 0.0480(7) 0.045(3) Uani 1 1 d U . . H124 H 0.2626 1.0232 0.0394 0.054 Uiso 1 1 calc R . . C125 C 0.2708(6) 0.9142(9) 0.0209(8) 0.048(4) Uani 1 1 d U . . H125 H 0.2387 0.9087 -0.0073 0.057 Uiso 1 1 calc R . . C126 C 0.3027(6) 0.8533(8) 0.0342(7) 0.039(3) Uani 1 1 d U . . H126 H 0.2918 0.8061 0.0164 0.047 Uiso 1 1 calc R . . C27A C 0.339(3) 0.619(5) 0.246(5) 0.100(7) Uani 0.29(2) 1 d PDU A 1 H27C H 0.3346 0.6569 0.2154 0.120 Uiso 0.29(2) 1 calc PR A 1 H27D H 0.3635 0.6410 0.2809 0.120 Uiso 0.29(2) 1 calc PR A 1 C28A C 0.367(3) 0.555(3) 0.231(4) 0.101(7) Uani 0.29(2) 1 d PDU A 1 H28A H 0.4018 0.5640 0.2549 0.122 Uiso 0.29(2) 1 calc PR A 1 H28B H 0.3638 0.5657 0.1909 0.122 Uiso 0.29(2) 1 calc PR A 1 C29A C 0.360(3) 0.470(3) 0.232(5) 0.102(7) Uani 0.29(2) 1 d PDU A 1 H29A H 0.3634 0.4429 0.1998 0.122 Uiso 0.29(2) 1 calc PR A 1 H29B H 0.3814 0.4466 0.2691 0.122 Uiso 0.29(2) 1 calc PR A 1 C30A C 0.307(3) 0.478(4) 0.227(4) 0.101(7) Uani 0.29(2) 1 d PDU A 1 H30A H 0.2965 0.4282 0.2366 0.121 Uiso 0.29(2) 1 calc PR A 1 H30B H 0.2868 0.4862 0.1858 0.121 Uiso 0.29(2) 1 calc PR A 1 C31A C 0.291(4) 0.537(3) 0.260(4) 0.102(7) Uani 0.29(2) 1 d PDU A 1 H31A H 0.2570 0.5238 0.2548 0.122 Uiso 0.29(2) 1 calc PR A 1 H31B H 0.3109 0.5264 0.3011 0.122 Uiso 0.29(2) 1 calc PR A 1 C32A C 0.291(3) 0.623(3) 0.256(4) 0.101(8) Uani 0.29(2) 1 d PDU A 1 H32A H 0.2940 0.6495 0.2914 0.121 Uiso 0.29(2) 1 calc PR A 1 H32B H 0.2631 0.6433 0.2227 0.121 Uiso 0.29(2) 1 calc PR A 1 C33A C 0.3241(19) 0.218(2) 0.2415(13) 0.075(6) Uani 0.475(15) 1 d PDU B 1 H33A H 0.3460 0.2590 0.2388 0.090 Uiso 0.475(15) 1 calc PR B 1 H33B H 0.2935 0.2403 0.2421 0.090 Uiso 0.475(15) 1 calc PR B 1 C34A C 0.3143(19) 0.159(2) 0.1940(18) 0.071(6) Uani 0.475(15) 1 d PDU B 1 H34A H 0.3022 0.1892 0.1582 0.085 Uiso 0.475(15) 1 calc PR B 1 H34B H 0.3472 0.1417 0.1983 0.085 Uiso 0.475(15) 1 calc PR B 1 C35A C 0.2828(17) 0.089(2) 0.1796(12) 0.073(6) Uani 0.475(15) 1 d PDU B 1 H35A H 0.2954 0.0494 0.1609 0.087 Uiso 0.475(15) 1 calc PR B 1 H35B H 0.2479 0.0990 0.1566 0.087 Uiso 0.475(15) 1 calc PR B 1 C36A C 0.2927(16) 0.071(2) 0.2424(11) 0.073(6) Uani 0.475(15) 1 d PDU B 1 H36A H 0.2602 0.0799 0.2440 0.088 Uiso 0.475(15) 1 calc PR B 1 H36B H 0.2962 0.0155 0.2432 0.088 Uiso 0.475(15) 1 calc PR B 1 C37A C 0.3271(15) 0.092(2) 0.3031(13) 0.064(5) Uani 0.475(15) 1 d PDU B 1 H37A H 0.3089 0.1003 0.3284 0.077 Uiso 0.475(15) 1 calc PR B 1 H37B H 0.3527 0.0537 0.3201 0.077 Uiso 0.475(15) 1 calc PR B 1 C38A C 0.3492(18) 0.166(2) 0.2924(18) 0.071(6) Uani 0.475(15) 1 d PDU B 1 H38A H 0.3813 0.1528 0.2910 0.085 Uiso 0.475(15) 1 calc PR B 1 H38B H 0.3563 0.1971 0.3272 0.085 Uiso 0.475(15) 1 calc PR B 1 C27B C 0.3894(13) 0.6099(17) 0.2793(14) 0.098(7) Uani 0.71(2) 1 d PDU A 2 H27E H 0.3992 0.5929 0.3194 0.118 Uiso 0.71(2) 1 calc PR A 2 H27F H 0.4058 0.6590 0.2811 0.118 Uiso 0.71(2) 1 calc PR A 2 C28B C 0.4150(14) 0.5556(16) 0.2523(16) 0.105(7) Uani 0.71(2) 1 d PDU A 2 H28C H 0.4491 0.5448 0.2781 0.126 Uiso 0.71(2) 1 calc PR A 2 H28D H 0.4144 0.5743 0.2151 0.126 Uiso 0.71(2) 1 calc PR A 2 C29B C 0.3812(13) 0.4873(18) 0.2450(17) 0.103(7) Uani 0.71(2) 1 d PDU A 2 H29C H 0.3872 0.4680 0.2838 0.124 Uiso 0.71(2) 1 calc PR A 2 H29D H 0.3925 0.4478 0.2253 0.124 Uiso 0.71(2) 1 calc PR A 2 C30B C 0.3254(14) 0.4939(17) 0.2134(15) 0.097(7) Uani 0.71(2) 1 d PDU A 2 H30C H 0.3170 0.5128 0.1740 0.117 Uiso 0.71(2) 1 calc PR A 2 H30D H 0.3092 0.4447 0.2118 0.117 Uiso 0.71(2) 1 calc PR A 2 C31B C 0.3104(16) 0.5505(16) 0.2496(17) 0.101(7) Uani 0.71(2) 1 d PDU A 2 H31C H 0.2745 0.5579 0.2313 0.122 Uiso 0.71(2) 1 calc PR A 2 H31D H 0.3171 0.5274 0.2875 0.122 Uiso 0.71(2) 1 calc PR A 2 C32B C 0.3348(13) 0.6282(18) 0.2594(17) 0.104(7) Uani 0.71(2) 1 d PDU A 2 H32C H 0.3235 0.6578 0.2236 0.125 Uiso 0.71(2) 1 calc PR A 2 H32D H 0.3277 0.6566 0.2890 0.125 Uiso 0.71(2) 1 calc PR A 2 C33B C 0.3272(16) 0.174(2) 0.2358(11) 0.080(6) Uani 0.525(15) 1 d PDU B 2 H33C H 0.3045 0.2147 0.2356 0.096 Uiso 0.525(15) 1 calc PR B 2 H33D H 0.3569 0.1979 0.2343 0.096 Uiso 0.525(15) 1 calc PR B 2 C34B C 0.3030(13) 0.131(3) 0.1792(13) 0.067(5) Uani 0.525(15) 1 d PDU B 2 H34C H 0.2999 0.1619 0.1454 0.080 Uiso 0.525(15) 1 calc PR B 2 H34D H 0.3192 0.0826 0.1783 0.080 Uiso 0.525(15) 1 calc PR B 2 C35B C 0.2546(12) 0.122(2) 0.1876(12) 0.079(6) Uani 0.525(15) 1 d PDU B 2 H35C H 0.2440 0.0700 0.1738 0.095 Uiso 0.525(15) 1 calc PR B 2 H35D H 0.2318 0.1554 0.1584 0.095 Uiso 0.525(15) 1 calc PR B 2 C36B C 0.2397(13) 0.130(2) 0.2391(12) 0.067(5) Uani 0.525(15) 1 d PDU B 2 H36C H 0.2150 0.0926 0.2390 0.081 Uiso 0.525(15) 1 calc PR B 2 H36D H 0.2275 0.1816 0.2417 0.081 Uiso 0.525(15) 1 calc PR B 2 C37B C 0.2902(12) 0.115(2) 0.2861(13) 0.076(5) Uani 0.525(15) 1 d PDU B 2 H37C H 0.2868 0.1346 0.3211 0.091 Uiso 0.525(15) 1 calc PR B 2 H37D H 0.2911 0.0599 0.2901 0.091 Uiso 0.525(15) 1 calc PR B 2 C38B C 0.3429(11) 0.136(2) 0.2947(13) 0.073(5) Uani 0.525(15) 1 d PDU B 2 H38C H 0.3640 0.0911 0.2985 0.087 Uiso 0.525(15) 1 calc PR B 2 H38D H 0.3583 0.1709 0.3269 0.087 Uiso 0.525(15) 1 calc PR B 2 C139 C 0.4012(6) 0.8622(4) 0.2806(6) 0.057(5) Uani 1 1 d D . . H139 H 0.4336 0.8517 0.3120 0.068 Uiso 1 1 calc R . . Cl1 Cl 0.35398(19) 0.8505(3) 0.3071(2) 0.0708(15) Uani 1 1 d D . . Cl2 Cl 0.3919(2) 0.7983(3) 0.2236(2) 0.0724(16) Uani 1 1 d D . . Cl3 Cl 0.4009(2) 0.9552(3) 0.2557(2) 0.0807(18) Uani 1 1 d D . . C140 C 0.1624(7) 0.3753(6) 0.2195(8) 0.101(9) Uani 0.75 1 d PDU . . H14A H 0.1328 0.3815 0.1836 0.122 Uiso 0.75 1 calc PR . . Cl4 Cl 0.1848(3) 0.4649(5) 0.2476(4) 0.109(3) Uani 0.75 1 d PDU . . Cl5 Cl 0.2085(5) 0.3278(6) 0.2038(5) 0.183(5) Uani 0.75 1 d PDU . . Cl6 Cl 0.1467(4) 0.3223(5) 0.2691(4) 0.124(4) Uani 0.75 1 d PDU . . 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 0.0312(6) 0.0241(6) 0.0512(8) 0.0003(5) 0.0209(6) -0.0030(5) Ag2 0.0260(6) 0.0278(6) 0.0426(7) -0.0005(5) 0.0160(5) 0.0017(5) Ag3 0.0270(6) 0.0280(5) 0.0419(7) 0.0017(5) 0.0151(5) -0.0036(5) Ag4 0.0319(6) 0.0261(5) 0.0396(7) -0.0010(5) 0.0119(5) 0.0005(5) Ag5 0.0291(6) 0.0297(6) 0.0469(7) 0.0026(6) 0.0173(5) 0.0051(5) Ag6 0.0265(6) 0.0312(6) 0.0460(7) -0.0036(6) 0.0175(5) -0.0027(5) N1 0.037(8) 0.039(7) 0.043(8) -0.009(7) 0.029(7) -0.018(6) N2 0.022(7) 0.035(7) 0.052(9) 0.010(6) 0.024(6) 0.009(5) N3 0.045(8) 0.034(7) 0.028(7) 0.005(6) 0.017(6) 0.002(6) N4 0.032(7) 0.025(6) 0.047(8) -0.002(6) 0.018(6) -0.005(5) N5 0.039(7) 0.015(5) 0.041(7) -0.006(5) 0.027(6) 0.005(5) N6 0.021(6) 0.045(7) 0.024(7) -0.002(6) 0.006(5) 0.005(5) N7 0.018(6) 0.028(6) 0.064(9) -0.007(6) 0.022(6) -0.001(5) N8 0.014(6) 0.035(7) 0.041(8) -0.001(6) 0.013(5) -0.003(5) N9 0.033(6) 0.022(5) 0.047(7) -0.003(5) 0.013(5) 0.005(5) N10 0.024(7) 0.029(7) 0.063(9) -0.001(7) 0.019(7) 0.015(5) N11 0.018(6) 0.039(7) 0.043(8) -0.019(6) 0.010(6) -0.003(5) N12 0.028(7) 0.020(6) 0.051(8) 0.003(6) 0.016(6) -0.015(5) C1 0.035(9) 0.050(10) 0.061(12) 0.002(9) 0.027(9) -0.011(8) C2 0.061(13) 0.052(11) 0.079(15) -0.009(10) 0.045(11) -0.008(9) C3 0.025(9) 0.067(12) 0.072(13) -0.010(10) 0.032(9) -0.014(8) C4 0.032(10) 0.066(12) 0.095(17) -0.016(12) 0.032(10) -0.016(9) C5 0.024(8) 0.050(10) 0.053(11) 0.010(8) 0.020(8) -0.013(7) C6 0.023(8) 0.031(8) 0.041(9) 0.002(7) 0.015(7) 0.013(6) C7 0.015(7) 0.034(8) 0.034(8) -0.003(7) 0.009(6) 0.004(6) C8 0.031(8) 0.026(7) 0.015(7) 0.003(6) 0.009(6) 0.003(6) C9 0.042(9) 0.032(8) 0.026(8) 0.000(7) 0.014(7) -0.016(7) C10 0.055(11) 0.016(7) 0.036(9) -0.007(6) 0.032(8) -0.005(7) C11 0.039(9) 0.018(7) 0.052(10) 0.005(7) 0.034(8) 0.004(6) C12 0.064(13) 0.029(8) 0.051(11) 0.008(8) 0.024(10) -0.011(8) C13 0.048(12) 0.063(13) 0.075(15) -0.013(11) 0.033(11) -0.033(10) C14 0.030(9) 0.057(11) 0.063(12) -0.003(10) 0.014(8) -0.013(8) C15 0.029(9) 0.041(9) 0.063(12) 0.004(8) 0.024(8) -0.004(7) C16 0.027(8) 0.028(7) 0.037(9) 0.002(7) 0.003(7) 0.015(6) C17 0.013(6) 0.031(7) 0.041(9) 0.009(7) 0.011(6) 0.001(6) C18 0.027(8) 0.033(8) 0.038(9) 0.014(7) 0.012(7) 0.008(6) C19 0.033(8) 0.008(6) 0.038(8) -0.001(6) 0.021(7) -0.002(5) C20 0.029(8) 0.030(8) 0.031(8) 0.002(7) 0.012(6) 0.009(6) C21 0.021(7) 0.017(6) 0.027(7) 0.002(6) 0.012(6) -0.001(5) C22 0.024(6) 0.015(5) 0.039(7) -0.003(5) 0.014(5) 0.005(5) C23 0.037(9) 0.032(8) 0.040(9) -0.005(7) 0.020(7) 0.003(7) C24 0.033(7) 0.019(6) 0.038(7) -0.013(5) 0.008(5) 0.004(5) C25 0.033(9) 0.037(8) 0.029(8) -0.008(7) -0.002(7) 0.013(7) C26 0.048(10) 0.016(7) 0.047(10) -0.002(7) 0.029(8) 0.004(6) C27 0.053(8) 0.029(6) 0.046(8) -0.012(6) 0.017(6) 0.013(6) C28 0.054(11) 0.022(7) 0.070(13) 0.009(8) 0.040(10) 0.008(7) C29 0.035(10) 0.041(10) 0.118(19) -0.002(11) 0.039(12) -0.001(8) C30 0.038(11) 0.048(12) 0.13(2) 0.022(13) 0.032(13) 0.005(9) C31 0.051(8) 0.059(8) 0.077(9) -0.004(7) 0.018(7) -0.004(7) C32 0.039(10) 0.057(11) 0.041(10) 0.002(8) 0.013(8) -0.001(8) C33 0.058(11) 0.019(7) 0.034(9) -0.009(7) 0.015(8) 0.009(7) C34 0.035(9) 0.058(11) 0.024(9) -0.002(8) 0.003(7) 0.015(8) C35 0.032(8) 0.029(8) 0.031(8) 0.005(7) 0.010(7) 0.021(7) C36 0.025(8) 0.049(9) 0.021(8) 0.007(7) 0.004(6) 0.007(7) C37 0.042(10) 0.031(8) 0.033(9) 0.017(7) 0.001(7) -0.004(7) C38 0.046(10) 0.049(10) 0.032(9) 0.014(8) 0.003(8) 0.004(8) C39 0.059(10) 0.043(8) 0.109(13) 0.021(9) 0.015(9) -0.013(8) C40 0.051(9) 0.045(9) 0.128(13) 0.020(9) 0.016(9) -0.021(8) C41 0.048(9) 0.067(10) 0.118(13) 0.017(9) 0.042(9) -0.004(8) C42 0.046(9) 0.041(8) 0.110(12) 0.006(8) 0.040(8) -0.015(7) C43 0.031(8) 0.045(9) 0.029(8) -0.004(7) 0.014(7) -0.007(7) C44 0.040(9) 0.027(7) 0.076(13) 0.026(8) 0.042(9) 0.018(7) C45 0.076(13) 0.030(8) 0.042(10) -0.011(8) 0.034(10) -0.025(8) C46 0.054(11) 0.041(9) 0.051(11) -0.004(8) 0.033(9) 0.014(8) C47 0.027(8) 0.022(7) 0.064(11) 0.013(7) 0.019(8) -0.009(6) C48 0.043(9) 0.023(7) 0.019(7) 0.002(6) 0.016(6) 0.005(6) C49 0.035(9) 0.018(7) 0.038(9) 0.008(6) 0.014(7) 0.005(6) C50 0.013(6) 0.028(7) 0.030(8) 0.002(6) 0.006(6) -0.001(5) C51 0.026(6) 0.018(5) 0.022(6) 0.007(5) 0.018(5) 0.003(5) C52 0.030(8) 0.014(7) 0.060(11) 0.012(7) 0.022(8) 0.000(6) C53 0.070(13) 0.011(7) 0.058(12) 0.003(7) 0.035(10) 0.004(7) C54 0.069(13) 0.016(7) 0.057(12) 0.003(8) 0.030(10) -0.006(8) C55 0.067(14) 0.017(8) 0.114(18) 0.010(10) 0.057(13) -0.001(8) C56 0.042(10) 0.041(10) 0.083(15) 0.025(10) 0.024(10) 0.016(8) C57 0.036(9) 0.055(10) 0.040(10) 0.006(8) 0.013(8) -0.004(8) C58 0.036(9) 0.025(7) 0.037(9) 0.001(7) 0.008(7) 0.004(6) C59 0.015(6) 0.009(6) 0.045(9) 0.005(6) 0.003(6) 0.004(5) C60 0.027(8) 0.017(6) 0.040(9) 0.003(6) 0.018(7) 0.002(5) C61 0.023(7) 0.013(6) 0.038(9) -0.002(6) 0.003(6) -0.010(5) C62 0.013(6) 0.018(6) 0.021(7) -0.004(5) 0.002(5) -0.002(5) C63 0.031(8) 0.030(8) 0.054(11) 0.001(8) 0.017(8) -0.006(6) C64 0.024(7) 0.019(7) 0.036(8) -0.010(6) 0.017(6) 0.004(5) C65 0.019(7) 0.010(6) 0.033(8) -0.002(5) 0.009(6) -0.005(5) C66 0.037(8) 0.013(6) 0.044(9) 0.002(6) 0.029(7) -0.006(6) C67 0.014(7) 0.046(9) 0.023(8) -0.004(7) 0.001(6) 0.005(6) C68 0.017(7) 0.027(8) 0.073(12) 0.005(8) 0.015(7) 0.002(6) C69 0.036(9) 0.017(7) 0.045(10) 0.004(7) 0.015(7) 0.005(6) C70 0.033(9) 0.076(12) 0.031(9) -0.014(9) 0.010(7) -0.009(9) C71 0.056(11) 0.060(11) 0.031(9) -0.006(8) 0.023(8) 0.009(9) C72 0.059(13) 0.072(13) 0.069(14) -0.043(11) 0.037(11) -0.033(10) C73 0.039(7) 0.057(8) 0.051(8) -0.003(7) 0.029(6) -0.014(6) C74 0.049(10) 0.032(8) 0.039(9) -0.017(7) 0.026(8) -0.007(7) C75 0.038(9) 0.017(6) 0.041(9) -0.005(6) 0.023(7) -0.008(6) C76 0.027(8) 0.039(8) 0.026(8) -0.008(7) 0.018(6) 0.009(6) C77 0.037(8) 0.034(8) 0.014(7) -0.006(6) 0.010(6) -0.002(6) C78 0.025(7) 0.024(7) 0.036(8) 0.002(6) 0.019(6) 0.002(6) C79 0.025(7) 0.037(8) 0.027(8) 0.003(7) 0.013(6) -0.001(6) C80 0.051(11) 0.028(8) 0.051(11) -0.002(8) 0.021(9) 0.001(7) C81 0.056(13) 0.060(12) 0.082(16) -0.026(11) 0.018(11) -0.012(10) C82 0.074(15) 0.047(11) 0.087(16) -0.017(11) 0.053(13) -0.004(10) C83 0.086(15) 0.019(8) 0.072(14) 0.004(8) 0.044(12) 0.022(9) C84 0.045(11) 0.075(13) 0.039(10) -0.002(10) 0.023(9) 0.000(9) C85 0.056(11) 0.029(8) 0.045(10) 0.011(7) 0.029(9) 0.003(7) C86 0.061(12) 0.027(8) 0.071(13) 0.008(9) 0.035(10) 0.009(8) C87 0.044(10) 0.044(10) 0.050(11) -0.010(9) 0.012(8) 0.008(8) C88 0.045(10) 0.045(9) 0.047(10) 0.013(8) 0.020(8) 0.003(8) C89 0.062(12) 0.028(8) 0.046(10) 0.001(7) 0.032(9) 0.014(8) C90 0.040(9) 0.028(8) 0.030(8) 0.002(7) 0.009(7) 0.000(7) C91 0.031(8) 0.025(7) 0.032(8) -0.004(6) 0.020(7) -0.006(6) C92 0.038(9) 0.031(8) 0.019(7) 0.000(6) 0.004(6) 0.006(7) C93 0.028(7) 0.018(6) 0.036(8) 0.009(6) 0.020(6) 0.000(5) C94 0.038(7) 0.025(6) 0.082(9) 0.012(6) 0.034(7) -0.002(5) C95 0.052(8) 0.035(7) 0.093(9) 0.011(7) 0.036(7) -0.001(6) C96 0.045(7) 0.049(7) 0.102(10) 0.007(7) 0.032(7) 0.009(6) C97 0.059(8) 0.055(8) 0.103(10) 0.005(8) 0.041(8) 0.007(7) C98 0.050(8) 0.052(7) 0.098(10) 0.011(7) 0.041(7) 0.006(7) C99 0.046(8) 0.048(7) 0.090(10) 0.005(7) 0.028(7) 0.004(6) C100 0.041(9) 0.020(7) 0.037(9) -0.007(6) 0.018(7) -0.014(6) C101 0.028(8) 0.033(8) 0.030(8) -0.001(7) 0.011(6) 0.006(6) C102 0.036(8) 0.032(8) 0.029(8) 0.003(7) 0.018(7) -0.002(6) C103 0.040(9) 0.015(6) 0.060(11) -0.013(7) 0.030(8) -0.001(6) C104 0.016(6) 0.021(6) 0.020(7) 0.009(5) 0.011(5) 0.003(5) C105 0.020(7) 0.036(8) 0.027(8) 0.000(6) 0.010(6) 0.005(6) C106 0.031(8) 0.022(7) 0.033(8) 0.003(6) 0.011(6) -0.002(6) C107 0.034(8) 0.027(7) 0.053(10) -0.006(7) 0.026(8) 0.000(6) C108 0.027(7) 0.027(7) 0.031(8) 0.005(6) 0.016(6) -0.001(6) C109 0.024(7) 0.031(7) 0.025(8) -0.005(6) 0.007(6) 0.008(6) C110 0.019(7) 0.028(7) 0.029(8) -0.003(6) 0.002(6) 0.001(6) C111 0.033(8) 0.020(7) 0.049(10) 0.000(7) 0.021(7) -0.003(6) C112 0.043(7) 0.046(7) 0.072(8) -0.016(7) 0.021(7) 0.004(6) C113 0.050(7) 0.055(7) 0.071(8) -0.007(7) 0.025(7) 0.008(7) C114 0.051(7) 0.056(7) 0.067(8) -0.004(7) 0.026(7) 0.015(7) C115 0.049(7) 0.038(7) 0.073(8) -0.010(7) 0.028(7) 0.014(6) C116 0.046(7) 0.041(7) 0.055(8) -0.001(6) 0.032(6) 0.010(6) C117 0.038(7) 0.027(6) 0.056(8) -0.004(6) 0.030(6) 0.010(5) C118 0.015(7) 0.033(8) 0.031(8) -0.001(7) 0.008(6) 0.005(6) C119 0.021(7) 0.040(8) 0.029(8) -0.011(7) 0.005(6) -0.013(6) C120 0.036(9) 0.015(6) 0.032(9) -0.012(6) 0.007(7) -0.001(6) C121 0.033(6) 0.017(5) 0.050(7) 0.003(6) 0.012(6) 0.009(5) C122 0.034(7) 0.029(6) 0.049(7) -0.006(6) 0.013(6) -0.001(5) C123 0.046(7) 0.022(6) 0.054(7) -0.002(6) 0.017(6) 0.004(6) C124 0.056(7) 0.018(6) 0.063(8) -0.001(6) 0.023(6) 0.006(6) C125 0.045(7) 0.033(6) 0.059(8) 0.002(6) 0.014(6) 0.007(6) C126 0.039(7) 0.032(6) 0.051(7) -0.004(6) 0.023(6) 0.002(6) C27A 0.17(2) 0.074(11) 0.073(12) -0.004(10) 0.060(12) -0.026(13) C28A 0.17(2) 0.074(11) 0.074(12) -0.005(10) 0.058(12) -0.027(13) C29A 0.17(2) 0.075(11) 0.073(12) -0.002(10) 0.058(12) -0.030(13) C30A 0.17(2) 0.074(11) 0.074(12) -0.005(10) 0.058(13) -0.025(13) C31A 0.17(2) 0.074(11) 0.074(12) -0.004(10) 0.058(12) -0.028(13) C32A 0.17(2) 0.075(11) 0.073(12) -0.003(10) 0.060(13) -0.026(13) C33A 0.109(13) 0.077(13) 0.043(8) -0.010(9) 0.034(9) -0.004(10) C34A 0.106(13) 0.075(13) 0.039(8) -0.008(9) 0.036(9) -0.006(10) C35A 0.108(13) 0.077(13) 0.039(8) -0.011(9) 0.035(9) -0.003(10) C36A 0.109(13) 0.078(13) 0.041(8) -0.007(9) 0.037(9) -0.004(10) C37A 0.102(13) 0.071(13) 0.035(8) -0.005(9) 0.043(9) -0.005(10) C38A 0.106(13) 0.077(13) 0.039(8) -0.012(9) 0.038(9) -0.004(10) C27B 0.17(2) 0.073(10) 0.069(11) -0.003(9) 0.058(12) -0.026(12) C28B 0.17(2) 0.077(10) 0.076(11) -0.006(9) 0.053(12) -0.025(12) C29B 0.17(2) 0.077(10) 0.073(11) -0.001(9) 0.058(12) -0.026(12) C30B 0.16(2) 0.071(10) 0.075(11) -0.003(9) 0.065(12) -0.028(12) C31B 0.166(19) 0.075(10) 0.074(11) -0.004(9) 0.059(12) -0.028(12) C32B 0.169(19) 0.073(10) 0.076(12) -0.004(9) 0.054(12) -0.029(12) C33B 0.110(13) 0.083(13) 0.049(8) -0.005(9) 0.033(9) -0.003(10) C34B 0.104(13) 0.075(13) 0.034(8) -0.007(9) 0.040(9) -0.002(10) C35B 0.114(13) 0.078(13) 0.043(8) -0.009(9) 0.027(9) -0.005(10) C36B 0.101(13) 0.075(12) 0.039(8) -0.010(9) 0.041(9) -0.001(10) C37B 0.113(13) 0.079(12) 0.042(8) -0.004(9) 0.035(9) -0.010(10) C38B 0.107(13) 0.077(13) 0.041(8) -0.012(9) 0.035(9) 0.000(10) C139 0.058(13) 0.060(12) 0.043(11) 0.004(9) 0.010(9) -0.003(10) Cl1 0.059(3) 0.091(4) 0.076(4) 0.028(3) 0.040(3) 0.011(3) Cl2 0.102(5) 0.059(3) 0.071(4) -0.013(3) 0.050(3) -0.023(3) Cl3 0.115(5) 0.069(3) 0.060(3) 0.008(3) 0.036(3) -0.026(3) C140 0.107(11) 0.108(11) 0.101(11) -0.008(9) 0.053(8) 0.028(8) Cl4 0.098(7) 0.137(8) 0.107(7) -0.028(6) 0.057(6) 0.000(6) Cl5 0.242(13) 0.196(11) 0.143(10) 0.004(9) 0.109(9) 0.118(10) Cl6 0.115(8) 0.112(7) 0.131(8) -0.031(6) 0.029(7) 0.033(6) _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 N1 2.095(12) . ? Ag1 N10 2.095(12) . ? Ag2 N2 2.068(11) . ? Ag2 N5 2.104(11) . ? Ag3 N6 2.064(12) . ? Ag3 N9 2.078(13) . ? Ag4 N3 2.103(12) . ? Ag4 N12 2.124(11) . ? Ag5 N4 2.097(13) . ? Ag5 N7 2.109(11) . ? Ag6 N11 2.055(12) . ? Ag6 N8 2.093(11) . ? N1 C7 1.353(18) . ? N1 N2 1.380(15) . ? N2 C9 1.381(19) . ? N3 N4 1.341(16) . ? N3 C34 1.347(19) . ? N4 C36 1.370(19) . ? N5 C49 1.354(17) . ? N5 N6 1.400(16) . ? N6 C51 1.364(16) . ? N7 C76 1.345(16) . ? N7 N8 1.345(16) . ? N8 C78 1.306(16) . ? N9 N10 1.393(16) . ? N9 C91 1.409(17) . ? N10 C93 1.343(17) . ? N11 C120 1.396(17) . ? N11 N12 1.402(16) . ? N12 C118 1.369(17) . ? C1 C2 1.38(2) . ? C1 C6 1.40(2) . ? C1 H1 0.9500 . ? C2 C3 1.38(2) . ? C2 H2 0.9500 . ? C3 C4 1.36(2) . ? C3 H3 0.9500 . ? C4 C5 1.42(2) . ? C4 H4 0.9500 . ? C5 C6 1.35(2) . ? C5 H5 0.9500 . ? C6 C7 1.462(18) . ? C7 C8 1.398(18) . ? C8 C9 1.45(2) . ? C8 C16 1.514(17) . ? C9 C10 1.450(19) . ? C10 C11 1.377(19) . ? C10 C15 1.41(2) . ? C11 C12 1.44(2) . ? C11 H11 0.9500 . ? C12 C13 1.38(2) . ? C12 H12 0.9500 . ? C13 C14 1.36(2) . ? C13 H13 0.9500 . ? C14 C15 1.36(2) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.50(2) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C22 1.355(18) . ? C17 C18 1.483(18) . ? C18 C19 1.349(19) . ? C18 H18 0.9500 . ? C19 C20 1.389(19) . ? C19 H19 0.9500 . ? C20 C23 1.378(19) . ? C20 C21 1.488(17) . ? C21 C26 1.364(19) . ? C21 C22 1.431(18) . ? C22 H22 0.9500 . ? C23 C24 1.35(2) . ? C23 H23 0.9500 . ? C24 C25 1.463(18) . ? C24 H24 0.9500 . ? C25 C26 1.411(19) . ? C25 C27 1.48(2) . ? C26 H26 0.9500 . ? C27 C35 1.542(18) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.33(2) . ? C28 C33 1.36(2) . ? C28 H28 0.9500 . ? C29 C30 1.36(3) . ? C29 H29 0.9500 . ? C30 C31 1.40(3) . ? C30 H30 0.9500 . ? C31 C32 1.36(2) . ? C31 H31 0.9500 . ? C32 C33 1.36(2) . ? C32 H32 0.9500 . ? C33 C34 1.52(2) . ? C34 C35 1.41(2) . ? C35 C36 1.393(19) . ? C36 C37 1.51(2) . ? C37 C38 1.36(2) . ? C37 C42 1.39(2) . ? C38 C39 1.40(2) . ? C38 H38 0.9500 . ? C39 C40 1.37(3) . ? C39 H39 0.9500 . ? C40 C41 1.32(3) . ? C40 H40 0.9500 . ? C41 C42 1.46(2) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C48 1.416(19) . ? C43 C44 1.425(19) . ? C43 H43 0.9500 . ? C44 C45 1.41(2) . ? C44 H44 0.9500 . ? C45 C46 1.39(2) . ? C45 H45 0.9500 . ? C46 C47 1.46(2) . ? C46 H46 0.9500 . ? C47 C48 1.352(19) . ? C47 H47 0.9500 . ? C48 C49 1.494(19) . ? C49 C50 1.392(18) . ? C50 C51 1.417(17) . ? C50 C58 1.558(18) . ? C51 C52 1.516(17) . ? C52 C53 1.36(2) . ? C52 C57 1.39(2) . ? C53 C54 1.429(19) . ? C53 H53 0.9500 . ? C54 C55 1.35(2) . ? C54 H54 0.9500 . ? C55 C56 1.36(3) . ? C55 H55 0.9500 . ? C56 C57 1.44(2) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C59 1.496(18) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 C60 1.411(19) . ? C59 C64 1.427(16) . ? C60 C61 1.354(18) . ? C60 H60 0.9500 . ? C61 C65 1.426(19) . ? C61 C62 1.480(17) . ? C62 C68 1.371(19) . ? C62 C63 1.39(2) . ? C63 C64 1.376(19) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C65 C66 1.338(19) . ? C65 H65 0.9500 . ? C66 C67 1.474(17) . ? C66 C69 1.527(19) . ? C67 C68 1.40(2) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C77 1.472(19) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C75 1.39(2) . ? C70 C71 1.42(2) . ? C70 H70 0.9500 . ? C71 C72 1.38(2) . ? C71 H71 0.9500 . ? C72 C73 1.39(2) . ? C72 H72 0.9500 . ? C73 C74 1.41(2) . ? C73 H73 0.9500 . ? C74 C75 1.391(19) . ? C74 H74 0.9500 . ? C75 C76 1.514(18) . ? C76 C77 1.407(19) . ? C77 C78 1.473(19) . ? C78 C79 1.526(19) . ? C79 C80 1.39(2) . ? C79 C84 1.39(2) . ? C80 C81 1.37(2) . ? C80 H80 0.9500 . ? C81 C82 1.40(3) . ? C81 H81 0.9500 . ? C82 C83 1.36(3) . ? C82 H82 0.9500 . ? C83 C84 1.42(2) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C90 1.363(19) . ? C85 C86 1.44(2) . ? C85 H85 0.9500 . ? C86 C87 1.32(2) . ? C86 H86 0.9500 . ? C87 C88 1.40(2) . ? C87 H87 0.9500 . ? C88 C89 1.42(2) . ? C88 H88 0.9500 . ? C89 C90 1.40(2) . ? C89 H89 0.9500 . ? C90 C91 1.471(19) . ? C91 C92 1.363(19) . ? C92 C93 1.450(18) . ? C92 C100 1.548(19) . ? C93 C94 1.481(15) . ? C94 C95 1.3900 . ? C94 C99 1.3900 . ? C95 C96 1.3900 . ? C95 H95 0.9500 . ? C96 C97 1.3900 . ? C96 H96 0.9500 . ? C97 C98 1.3900 . ? C97 H97 0.9500 . ? C98 C99 1.3900 . ? C98 H98 0.9500 . ? C99 H99 0.9500 . ? C100 C101 1.529(19) . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C101 C106 1.395(19) . ? C101 C102 1.436(19) . ? C102 C103 1.365(19) . ? C102 H102 0.9500 . ? C103 C104 1.386(18) . ? C103 H103 0.9500 . ? C104 C107 1.379(18) . ? C104 C105 1.423(18) . ? C105 C106 1.409(18) . ? C105 C110 1.431(18) . ? C106 H106 0.9500 . ? C107 C108 1.357(19) . ? C107 H107 0.9500 . ? C108 C109 1.433(18) . ? C108 H108 0.9500 . ? C109 C110 1.375(18) . ? C109 C111 1.508(19) . ? C110 H110 0.9500 . ? C111 C119 1.507(18) . ? C111 H11A 0.9900 . ? C111 H11B 0.9900 . ? C112 C113 1.35(2) . ? C112 C117 1.39(2) . ? C112 H112 0.9500 . ? C113 C114 1.38(2) . ? C113 H113 0.9500 . ? C114 C115 1.35(2) . ? C114 H114 0.9500 . ? C115 C116 1.42(2) . ? C115 H115 0.9500 . ? C116 C117 1.43(2) . ? C116 H116 0.9500 . ? C117 C118 1.447(18) . ? C118 C119 1.42(2) . ? C119 C120 1.430(19) . ? C120 C121 1.452(18) . ? C121 C122 1.403(19) . ? C121 C126 1.41(2) . ? C122 C123 1.39(2) . ? C122 H122 0.9500 . ? C123 C124 1.35(2) . ? C123 H123 0.9500 . ? C124 C125 1.38(2) . ? C124 H124 0.9500 . ? C125 C126 1.39(2) . ? C125 H125 0.9500 . ? C126 H126 0.9500 . ? C27A C28A 1.535(11) . ? C27A C32A 1.536(11) . ? C27A H27C 0.9900 . ? C27A H27D 0.9900 . ? C28A C29A 1.537(11) . ? C28A H28A 0.9900 . ? C28A H28B 0.9900 . ? C29A C30A 1.535(11) . ? C29A H29A 0.9900 . ? C29A H29B 0.9900 . ? C30A C31A 1.535(11) . ? C30A H30A 0.9900 . ? C30A H30B 0.9900 . ? C31A C32A 1.534(11) . ? C31A H31A 0.9900 . ? C31A H31B 0.9900 . ? C32A H32A 0.9900 . ? C32A H32B 0.9900 . ? C33A C38A 1.532(11) . ? C33A C34A 1.535(11) . ? C33A H33A 0.9900 . ? C33A H33B 0.9900 . ? C34A C35A 1.525(11) . ? C34A H34A 0.9900 . ? C34A H34B 0.9900 . ? C35A C36A 1.535(11) . ? C35A H35A 0.9900 . ? C35A H35B 0.9900 . ? C36A C37A 1.534(11) . ? C36A H36A 0.9900 . ? C36A H36B 0.9900 . ? C37A C38A 1.531(11) . ? C37A H37A 0.9900 . ? C37A H37B 0.9900 . ? C38A H38A 0.9900 . ? C38A H38B 0.9900 . ? C27B C32B 1.532(11) . ? C27B C28B 1.536(11) . ? C27B H27E 0.9900 . ? C27B H27F 0.9900 . ? C28B C29B 1.538(11) . ? C28B H28C 0.9900 . ? C28B H28D 0.9900 . ? C29B C30B 1.540(11) . ? C29B H29C 0.9900 . ? C29B H29D 0.9900 . ? C30B C31B 1.535(11) . ? C30B H30C 0.9900 . ? C30B H30D 0.9900 . ? C31B C32B 1.535(11) . ? C31B H31C 0.9900 . ? C31B H31D 0.9900 . ? C32B H32C 0.9900 . ? C32B H32D 0.9900 . ? C33B C34B 1.535(11) . ? C33B C38B 1.537(11) . ? C33B H33C 0.9900 . ? C33B H33D 0.9900 . ? C34B C35B 1.533(11) . ? C34B H34C 0.9900 . ? C34B H34D 0.9900 . ? C35B C36B 1.533(11) . ? C35B H35C 0.9900 . ? C35B H35D 0.9900 . ? C36B C37B 1.537(11) . ? C36B H36C 0.9900 . ? C36B H36D 0.9900 . ? C37B C38B 1.532(11) . ? C37B H37C 0.9900 . ? C37B H37D 0.9900 . ? C38B H38C 0.9900 . ? C38B H38D 0.9900 . ? C139 Cl3 1.768(8) . ? C139 Cl1 1.773(8) . ? C139 Cl2 1.774(8) . ? C139 H139 1.0000 . ? C140 Cl6 1.766(9) . ? C140 Cl4 1.767(9) . ? C140 Cl5 1.770(9) . ? C140 H14A 1.0000 . ? 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 N1 Ag1 N10 178.7(5) . . ? N2 Ag2 N5 177.4(5) . . ? N6 Ag3 N9 175.6(5) . . ? N3 Ag4 N12 174.1(5) . . ? N4 Ag5 N7 173.2(5) . . ? N11 Ag6 N8 173.6(5) . . ? C7 N1 N2 110.7(12) . . ? C7 N1 Ag1 131.3(10) . . ? N2 N1 Ag1 117.9(9) . . ? N1 N2 C9 107.3(11) . . ? N1 N2 Ag2 122.0(9) . . ? C9 N2 Ag2 130.7(10) . . ? N4 N3 C34 110.6(13) . . ? N4 N3 Ag4 122.9(10) . . ? C34 N3 Ag4 126.3(12) . . ? N3 N4 C36 107.3(12) . . ? N3 N4 Ag5 121.0(9) . . ? C36 N4 Ag5 131.5(10) . . ? C49 N5 N6 108.5(11) . . ? C49 N5 Ag2 127.2(9) . . ? N6 N5 Ag2 120.2(8) . . ? C51 N6 N5 106.2(11) . . ? C51 N6 Ag3 134.3(10) . . ? N5 N6 Ag3 119.0(9) . . ? C76 N7 N8 109.0(11) . . ? C76 N7 Ag5 131.1(9) . . ? N8 N7 Ag5 119.7(8) . . ? C78 N8 N7 108.5(11) . . ? C78 N8 Ag6 129.5(10) . . ? N7 N8 Ag6 122.0(8) . . ? N10 N9 C91 105.6(12) . . ? N10 N9 Ag3 120.7(9) . . ? C91 N9 Ag3 130.5(9) . . ? C93 N10 N9 111.6(11) . . ? C93 N10 Ag1 128.9(9) . . ? N9 N10 Ag1 119.3(9) . . ? C120 N11 N12 105.8(11) . . ? C120 N11 Ag6 132.1(10) . . ? N12 N11 Ag6 122.0(9) . . ? C118 N12 N11 112.1(11) . . ? C118 N12 Ag4 129.8(10) . . ? N11 N12 Ag4 117.6(8) . . ? C2 C1 C6 121.1(17) . . ? C2 C1 H1 119.4 . . ? C6 C1 H1 119.4 . . ? C1 C2 C3 122.0(17) . . ? C1 C2 H2 119.0 . . ? C3 C2 H2 119.0 . . ? C4 C3 C2 117.8(16) . . ? C4 C3 H3 121.1 . . ? C2 C3 H3 121.1 . . ? C3 C4 C5 119.8(17) . . ? C3 C4 H4 120.1 . . ? C5 C4 H4 120.1 . . ? C6 C5 C4 122.6(16) . . ? C6 C5 H5 118.7 . . ? C4 C5 H5 118.7 . . ? C5 C6 C1 116.6(14) . . ? C5 C6 C7 122.1(14) . . ? C1 C6 C7 121.3(14) . . ? N1 C7 C8 108.8(12) . . ? N1 C7 C6 119.7(13) . . ? C8 C7 C6 131.4(13) . . ? C7 C8 C9 105.4(12) . . ? C7 C8 C16 128.1(13) . . ? C9 C8 C16 126.5(13) . . ? N2 C9 C10 122.9(14) . . ? N2 C9 C8 107.8(12) . . ? C10 C9 C8 129.2(14) . . ? C11 C10 C15 116.4(14) . . ? C11 C10 C9 123.6(15) . . ? C15 C10 C9 119.8(14) . . ? C10 C11 C12 121.3(15) . . ? C10 C11 H11 119.3 . . ? C12 C11 H11 119.3 . . ? C13 C12 C11 116.7(15) . . ? C13 C12 H12 121.7 . . ? C11 C12 H12 121.7 . . ? C14 C13 C12 123.3(16) . . ? C14 C13 H13 118.3 . . ? C12 C13 H13 118.3 . . ? C15 C14 C13 117.4(17) . . ? C15 C14 H14 121.3 . . ? C13 C14 H14 121.3 . . ? C14 C15 C10 123.9(16) . . ? C14 C15 H15 118.0 . . ? C10 C15 H15 118.0 . . ? C17 C16 C8 118.0(12) . . ? C17 C16 H16A 107.8 . . ? C8 C16 H16A 107.8 . . ? C17 C16 H16B 107.8 . . ? C8 C16 H16B 107.8 . . ? H16A C16 H16B 107.2 . . ? C22 C17 C18 116.3(13) . . ? C22 C17 C16 127.1(12) . . ? C18 C17 C16 116.5(12) . . ? C19 C18 C17 120.0(13) . . ? C19 C18 H18 120.0 . . ? C17 C18 H18 120.0 . . ? C18 C19 C20 125.1(12) . . ? C18 C19 H19 117.5 . . ? C20 C19 H19 117.5 . . ? C23 C20 C19 126.1(13) . . ? C23 C20 C21 117.3(13) . . ? C19 C20 C21 116.5(12) . . ? C26 C21 C22 125.0(12) . . ? C26 C21 C20 118.0(12) . . ? C22 C21 C20 117.0(12) . . ? C17 C22 C21 125.0(12) . . ? C17 C22 H22 117.5 . . ? C21 C22 H22 117.5 . . ? C24 C23 C20 123.5(14) . . ? C24 C23 H23 118.2 . . ? C20 C23 H23 118.2 . . ? C23 C24 C25 121.2(13) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C26 C25 C24 114.9(13) . . ? C26 C25 C27 128.0(13) . . ? C24 C25 C27 117.1(13) . . ? C21 C26 C25 124.8(13) . . ? C21 C26 H26 117.6 . . ? C25 C26 H26 117.6 . . ? C25 C27 C35 114.5(12) . . ? C25 C27 H27A 108.6 . . ? C35 C27 H27A 108.6 . . ? C25 C27 H27B 108.6 . . ? C35 C27 H27B 108.6 . . ? H27A C27 H27B 107.6 . . ? C29 C28 C33 123(2) . . ? C29 C28 H28 118.6 . . ? C33 C28 H28 118.6 . . ? C28 C29 C30 118(2) . . ? C28 C29 H29 120.8 . . ? C30 C29 H29 120.8 . . ? C29 C30 C31 121(2) . . ? C29 C30 H30 119.6 . . ? C31 C30 H30 119.6 . . ? C32 C31 C30 118.8(19) . . ? C32 C31 H31 120.6 . . ? C30 C31 H31 120.6 . . ? C33 C32 C31 119.9(18) . . ? C33 C32 H32 120.1 . . ? C31 C32 H32 120.1 . . ? C32 C33 C28 119.3(18) . . ? C32 C33 C34 117.8(15) . . ? C28 C33 C34 122.7(15) . . ? N3 C34 C35 107.7(14) . . ? N3 C34 C33 123.0(15) . . ? C35 C34 C33 129.2(14) . . ? C36 C35 C34 105.0(13) . . ? C36 C35 C27 127.7(15) . . ? C34 C35 C27 125.4(14) . . ? N4 C36 C35 109.1(13) . . ? N4 C36 C37 121.8(13) . . ? C35 C36 C37 129.0(15) . . ? C38 C37 C42 116.3(16) . . ? C38 C37 C36 122.1(16) . . ? C42 C37 C36 121.6(15) . . ? C37 C38 C39 125.8(19) . . ? C37 C38 H38 117.1 . . ? C39 C38 H38 117.1 . . ? C40 C39 C38 116(2) . . ? C40 C39 H39 121.9 . . ? C38 C39 H39 121.9 . . ? C41 C40 C39 122(2) . . ? C41 C40 H40 119.1 . . ? C39 C40 H40 119.1 . . ? C40 C41 C42 121(2) . . ? C40 C41 H41 119.5 . . ? C42 C41 H41 119.5 . . ? C37 C42 C41 118.7(19) . . ? C37 C42 H42 120.7 . . ? C41 C42 H42 120.7 . . ? C48 C43 C44 120.7(14) . . ? C48 C43 H43 119.6 . . ? C44 C43 H43 119.6 . . ? C45 C44 C43 117.6(14) . . ? C45 C44 H44 121.2 . . ? C43 C44 H44 121.2 . . ? C46 C45 C44 124.1(15) . . ? C46 C45 H45 117.9 . . ? C44 C45 H45 117.9 . . ? C45 C46 C47 114.7(16) . . ? C45 C46 H46 122.7 . . ? C47 C46 H46 122.7 . . ? C48 C47 C46 124.1(15) . . ? C48 C47 H47 118.0 . . ? C46 C47 H47 118.0 . . ? C47 C48 C43 118.8(14) . . ? C47 C48 C49 122.8(13) . . ? C43 C48 C49 118.4(14) . . ? N5 C49 C50 110.4(12) . . ? N5 C49 C48 120.6(12) . . ? C50 C49 C48 128.6(13) . . ? C49 C50 C51 104.0(12) . . ? C49 C50 C58 128.5(12) . . ? C51 C50 C58 126.7(12) . . ? N6 C51 C50 110.6(11) . . ? N6 C51 C52 122.7(12) . . ? C50 C51 C52 126.7(12) . . ? C53 C52 C57 120.9(14) . . ? C53 C52 C51 120.8(14) . . ? C57 C52 C51 118.3(14) . . ? C52 C53 C54 121.5(17) . . ? C52 C53 H53 119.3 . . ? C54 C53 H53 119.3 . . ? C55 C54 C53 117.7(16) . . ? C55 C54 H54 121.1 . . ? C53 C54 H54 121.1 . . ? C54 C55 C56 122.4(16) . . ? C54 C55 H55 118.8 . . ? C56 C55 H55 118.8 . . ? C55 C56 C57 120.4(17) . . ? C55 C56 H56 119.8 . . ? C57 C56 H56 119.8 . . ? C52 C57 C56 116.9(16) . . ? C52 C57 H57 121.6 . . ? C56 C57 H57 121.6 . . ? C59 C58 C50 116.5(13) . . ? C59 C58 H58A 108.2 . . ? C50 C58 H58A 108.2 . . ? C59 C58 H58B 108.2 . . ? C50 C58 H58B 108.2 . . ? H58A C58 H58B 107.3 . . ? C60 C59 C64 114.9(12) . . ? C60 C59 C58 127.0(13) . . ? C64 C59 C58 118.0(13) . . ? C61 C60 C59 125.6(13) . . ? C61 C60 H60 117.2 . . ? C59 C60 H60 117.2 . . ? C60 C61 C65 125.8(14) . . ? C60 C61 C62 117.8(13) . . ? C65 C61 C62 116.4(12) . . ? C68 C62 C63 123.0(13) . . ? C68 C62 C61 119.4(13) . . ? C63 C62 C61 117.5(12) . . ? C64 C63 C62 122.1(14) . . ? C64 C63 H63 119.0 . . ? C62 C63 H63 119.0 . . ? C63 C64 C59 122.0(14) . . ? C63 C64 H64 119.0 . . ? C59 C64 H64 119.0 . . ? C66 C65 C61 124.6(13) . . ? C66 C65 H65 117.7 . . ? C61 C65 H65 117.7 . . ? C65 C66 C67 118.2(13) . . ? C65 C66 C69 126.7(13) . . ? C67 C66 C69 115.1(13) . . ? C68 C67 C66 119.1(12) . . ? C68 C67 H67 120.4 . . ? C66 C67 H67 120.4 . . ? C62 C68 C67 122.3(13) . . ? C62 C68 H68 118.9 . . ? C67 C68 H68 118.9 . . ? C77 C69 C66 112.8(12) . . ? C77 C69 H69A 109.0 . . ? C66 C69 H69A 109.0 . . ? C77 C69 H69B 109.0 . . ? C66 C69 H69B 109.0 . . ? H69A C69 H69B 107.8 . . ? C75 C70 C71 120.0(15) . . ? C75 C70 H70 120.0 . . ? C71 C70 H70 120.0 . . ? C72 C71 C70 118.3(16) . . ? C72 C71 H71 120.8 . . ? C70 C71 H71 120.8 . . ? C71 C72 C73 121.9(16) . . ? C71 C72 H72 119.1 . . ? C73 C72 H72 119.1 . . ? C72 C73 C74 119.7(15) . . ? C72 C73 H73 120.2 . . ? C74 C73 H73 120.2 . . ? C75 C74 C73 119.1(14) . . ? C75 C74 H74 120.4 . . ? C73 C74 H74 120.4 . . ? C70 C75 C74 120.9(13) . . ? C70 C75 C76 120.5(13) . . ? C74 C75 C76 118.5(12) . . ? N7 C76 C77 111.5(13) . . ? N7 C76 C75 120.8(12) . . ? C77 C76 C75 127.8(13) . . ? C76 C77 C69 130.4(13) . . ? C76 C77 C78 99.5(12) . . ? C69 C77 C78 130.1(13) . . ? N8 C78 C77 111.4(12) . . ? N8 C78 C79 121.8(12) . . ? C77 C78 C79 126.7(12) . . ? C80 C79 C84 117.1(15) . . ? C80 C79 C78 119.3(13) . . ? C84 C79 C78 123.2(14) . . ? C81 C80 C79 122.8(17) . . ? C81 C80 H80 118.6 . . ? C79 C80 H80 118.6 . . ? C80 C81 C82 118.2(19) . . ? C80 C81 H81 120.9 . . ? C82 C81 H81 120.9 . . ? C83 C82 C81 122.1(18) . . ? C83 C82 H82 119.0 . . ? C81 C82 H82 119.0 . . ? C82 C83 C84 117.7(17) . . ? C82 C83 H83 121.2 . . ? C84 C83 H83 121.2 . . ? C79 C84 C83 121.6(17) . . ? C79 C84 H84 119.2 . . ? C83 C84 H84 119.2 . . ? C90 C85 C86 118.8(15) . . ? C90 C85 H85 120.6 . . ? C86 C85 H85 120.6 . . ? C87 C86 C85 122.3(16) . . ? C87 C86 H86 118.8 . . ? C85 C86 H86 118.8 . . ? C86 C87 C88 119.1(16) . . ? C86 C87 H87 120.4 . . ? C88 C87 H87 120.4 . . ? C87 C88 C89 120.5(15) . . ? C87 C88 H88 119.7 . . ? C89 C88 H88 119.7 . . ? C90 C89 C88 118.9(14) . . ? C90 C89 H89 120.6 . . ? C88 C89 H89 120.6 . . ? C85 C90 C89 120.2(15) . . ? C85 C90 C91 119.2(14) . . ? C89 C90 C91 120.5(13) . . ? C92 C91 N9 109.1(13) . . ? C92 C91 C90 132.8(14) . . ? N9 C91 C90 118.1(12) . . ? C91 C92 C93 107.6(13) . . ? C91 C92 C100 127.1(13) . . ? C93 C92 C100 125.3(13) . . ? N10 C93 C92 106.0(12) . . ? N10 C93 C94 123.3(11) . . ? C92 C93 C94 130.7(12) . . ? C95 C94 C99 120.0 . . ? C95 C94 C93 121.8(10) . . ? C99 C94 C93 118.2(10) . . ? C94 C95 C96 120.0 . . ? C94 C95 H95 120.0 . . ? C96 C95 H95 120.0 . . ? C97 C96 C95 120.0 . . ? C97 C96 H96 120.0 . . ? C95 C96 H96 120.0 . . ? C98 C97 C96 120.0 . . ? C98 C97 H97 120.0 . . ? C96 C97 H97 120.0 . . ? C99 C98 C97 120.0 . . ? C99 C98 H98 120.0 . . ? C97 C98 H98 120.0 . . ? C98 C99 C94 120.0 . . ? C98 C99 H99 120.0 . . ? C94 C99 H99 120.0 . . ? C101 C100 C92 115.5(12) . . ? C101 C100 H10A 108.4 . . ? C92 C100 H10A 108.4 . . ? C101 C100 H10B 108.4 . . ? C92 C100 H10B 108.4 . . ? H10A C100 H10B 107.5 . . ? C106 C101 C102 116.1(13) . . ? C106 C101 C100 125.1(13) . . ? C102 C101 C100 118.7(12) . . ? C103 C102 C101 119.8(14) . . ? C103 C102 H102 120.1 . . ? C101 C102 H102 120.1 . . ? C102 C103 C104 124.8(13) . . ? C102 C103 H103 117.6 . . ? C104 C103 H103 117.6 . . ? C107 C104 C103 125.6(12) . . ? C107 C104 C105 117.8(12) . . ? C103 C104 C105 116.6(12) . . ? C106 C105 C104 119.2(13) . . ? C106 C105 C110 121.7(13) . . ? C104 C105 C110 119.0(12) . . ? C101 C106 C105 123.4(13) . . ? C101 C106 H106 118.3 . . ? C105 C106 H106 118.3 . . ? C108 C107 C104 123.8(14) . . ? C108 C107 H107 118.1 . . ? C104 C107 H107 118.1 . . ? C107 C108 C109 119.6(13) . . ? C107 C108 H108 120.2 . . ? C109 C108 H108 120.2 . . ? C110 C109 C108 118.6(13) . . ? C110 C109 C111 121.7(13) . . ? C108 C109 C111 119.7(12) . . ? C109 C110 C105 121.0(13) . . ? C109 C110 H110 119.5 . . ? C105 C110 H110 119.5 . . ? C119 C111 C109 118.1(13) . . ? C119 C111 H11A 107.8 . . ? C109 C111 H11A 107.8 . . ? C119 C111 H11B 107.8 . . ? C109 C111 H11B 107.8 . . ? H11A C111 H11B 107.1 . . ? C113 C112 C117 121.9(17) . . ? C113 C112 H112 119.0 . . ? C117 C112 H112 119.0 . . ? C112 C113 C114 121.2(19) . . ? C112 C113 H113 119.4 . . ? C114 C113 H113 119.4 . . ? C115 C114 C113 119.2(18) . . ? C115 C114 H114 120.4 . . ? C113 C114 H114 120.4 . . ? C114 C115 C116 121.9(17) . . ? C114 C115 H115 119.1 . . ? C116 C115 H115 119.1 . . ? C115 C116 C117 117.8(16) . . ? C115 C116 H116 121.1 . . ? C117 C116 H116 121.1 . . ? C112 C117 C116 117.8(15) . . ? C112 C117 C118 123.7(15) . . ? C116 C117 C118 118.5(15) . . ? N12 C118 C119 105.9(12) . . ? N12 C118 C117 125.0(13) . . ? C119 C118 C117 129.1(13) . . ? C118 C119 C120 107.8(12) . . ? C118 C119 C111 126.2(13) . . ? C120 C119 C111 125.4(14) . . ? N11 C120 C119 108.1(12) . . ? N11 C120 C121 119.3(13) . . ? C119 C120 C121 132.5(14) . . ? C122 C121 C126 117.3(13) . . ? C122 C121 C120 122.1(14) . . ? C126 C121 C120 120.6(13) . . ? C123 C122 C121 120.1(15) . . ? C123 C122 H122 119.9 . . ? C121 C122 H122 119.9 . . ? C124 C123 C122 122.1(15) . . ? C124 C123 H123 119.0 . . ? C122 C123 H123 119.0 . . ? C123 C124 C125 119.2(15) . . ? C123 C124 H124 120.4 . . ? C125 C124 H124 120.4 . . ? C124 C125 C126 120.9(16) . . ? C124 C125 H125 119.5 . . ? C126 C125 H125 119.5 . . ? C125 C126 C121 120.3(15) . . ? C125 C126 H126 119.9 . . ? C121 C126 H126 119.9 . . ? C28A C27A C32A 134(7) . . ? C28A C27A H27C 103.7 . . ? C32A C27A H27C 103.7 . . ? C28A C27A H27D 103.7 . . ? C32A C27A H27D 103.7 . . ? H27C C27A H27D 105.4 . . ? C27A C28A C29A 129(6) . . ? C27A C28A H28A 104.9 . . ? C29A C28A H28A 104.9 . . ? C27A C28A H28B 104.9 . . ? C29A C28A H28B 104.9 . . ? H28A C28A H28B 105.8 . . ? C30A C29A C28A 93(2) . . ? C30A C29A H29A 113.1 . . ? C28A C29A H29A 113.1 . . ? C30A C29A H29B 113.1 . . ? C28A C29A H29B 113.1 . . ? H29A C29A H29B 110.5 . . ? C29A C30A C31A 122(7) . . ? C29A C30A H30A 106.9 . . ? C31A C30A H30A 106.9 . . ? C29A C30A H30B 106.9 . . ? C31A C30A H30B 106.9 . . ? H30A C30A H30B 106.7 . . ? C32A C31A C30A 130(7) . . ? C32A C31A H31A 104.9 . . ? C30A C31A H31A 104.9 . . ? C32A C31A H31B 104.9 . . ? C30A C31A H31B 104.9 . . ? H31A C31A H31B 105.8 . . ? C31A C32A C27A 90(6) . . ? C31A C32A H32A 113.7 . . ? C27A C32A H32A 113.7 . . ? C31A C32A H32B 113.7 . . ? C27A C32A H32B 113.7 . . ? H32A C32A H32B 111.0 . . ? C38A C33A C34A 97(3) . . ? C38A C33A H33A 112.3 . . ? C34A C33A H33A 112.3 . . ? C38A C33A H33B 112.3 . . ? C34A C33A H33B 112.3 . . ? H33A C33A H33B 109.9 . . ? C35A C34A C33A 132(4) . . ? C35A C34A H34A 104.3 . . ? C33A C34A H34A 104.3 . . ? C35A C34A H34B 104.3 . . ? C33A C34A H34B 104.3 . . ? H34A C34A H34B 105.6 . . ? C34A C35A C36A 93.5(19) . . ? C34A C35A H35A 113.0 . . ? C36A C35A H35A 113.0 . . ? C34A C35A H35B 113.0 . . ? C36A C35A H35B 113.0 . . ? H35A C35A H35B 110.4 . . ? C37A C36A C35A 141(3) . . ? C37A C36A H36A 101.7 . . ? C35A C36A H36A 101.7 . . ? C37A C36A H36B 101.7 . . ? C35A C36A H36B 101.7 . . ? H36A C36A H36B 104.7 . . ? C38A C37A C36A 102(3) . . ? C38A C37A H37A 111.5 . . ? C36A C37A H37A 111.5 . . ? C38A C37A H37B 111.5 . . ? C36A C37A H37B 111.5 . . ? H37A C37A H37B 109.3 . . ? C37A C38A C33A 124(4) . . ? C37A C38A H38A 106.2 . . ? C33A C38A H38A 106.2 . . ? C37A C38A H38B 106.2 . . ? C33A C38A H38B 106.2 . . ? H38A C38A H38B 106.4 . . ? C32B C27B C28B 128(3) . . ? C32B C27B H27E 105.2 . . ? C28B C27B H27E 105.2 . . ? C32B C27B H27F 105.2 . . ? C28B C27B H27F 105.2 . . ? H27E C27B H27F 105.9 . . ? C27B C28B C29B 98(3) . . ? C27B C28B H28C 112.1 . . ? C29B C28B H28C 112.1 . . ? C27B C28B H28D 112.1 . . ? C29B C28B H28D 112.1 . . ? H28C C28B H28D 109.8 . . ? C28B C29B C30B 121(3) . . ? C28B C29B H29C 107.0 . . ? C30B C29B H29C 107.0 . . ? C28B C29B H29D 107.0 . . ? C30B C29B H29D 107.0 . . ? H29C C29B H29D 106.7 . . ? C31B C30B C29B 104(3) . . ? C31B C30B H30C 111.0 . . ? C29B C30B H30C 111.0 . . ? C31B C30B H30D 111.0 . . ? C29B C30B H30D 111.0 . . ? H30C C30B H30D 109.0 . . ? C32B C31B C30B 117(3) . . ? C32B C31B H31C 107.9 . . ? C30B C31B H31C 107.9 . . ? C32B C31B H31D 107.9 . . ? C30B C31B H31D 107.9 . . ? H31C C31B H31D 107.2 . . ? C27B C32B C31B 104(3) . . ? C27B C32B H32C 111.1 . . ? C31B C32B H32C 111.1 . . ? C27B C32B H32D 111.1 . . ? C31B C32B H32D 111.1 . . ? H32C C32B H32D 109.0 . . ? C34B C33B C38B 123(3) . . ? C34B C33B H33C 106.5 . . ? C38B C33B H33C 106.5 . . ? C34B C33B H33D 106.5 . . ? C38B C33B H33D 106.5 . . ? H33C C33B H33D 106.5 . . ? C35B C34B C33B 93.1(19) . . ? C35B C34B H34C 113.1 . . ? C33B C34B H34C 113.1 . . ? C35B C34B H34D 113.1 . . ? C33B C34B H34D 113.1 . . ? H34C C34B H34D 110.5 . . ? C34B C35B C36B 134(2) . . ? C34B C35B H35C 103.8 . . ? C36B C35B H35C 103.8 . . ? C34B C35B H35D 103.8 . . ? C36B C35B H35D 103.8 . . ? H35C C35B H35D 105.4 . . ? C35B C36B C37B 98(3) . . ? C35B C36B H36C 112.2 . . ? C37B C36B H36C 112.2 . . ? C35B C36B H36D 112.2 . . ? C37B C36B H36D 112.2 . . ? H36C C36B H36D 109.8 . . ? C38B C37B C36B 135(2) . . ? C38B C37B H37C 103.5 . . ? C36B C37B H37C 103.5 . . ? C38B C37B H37D 103.5 . . ? C36B C37B H37D 103.5 . . ? H37C C37B H37D 105.3 . . ? C37B C38B C33B 92.9(19) . . ? C37B C38B H38C 113.1 . . ? C33B C38B H38C 113.1 . . ? C37B C38B H38D 113.1 . . ? C33B C38B H38D 113.1 . . ? H38C C38B H38D 110.5 . . ? Cl3 C139 Cl1 110.2(6) . . ? Cl3 C139 Cl2 109.3(6) . . ? Cl1 C139 Cl2 109.3(6) . . ? Cl3 C139 H139 109.3 . . ? Cl1 C139 H139 109.3 . . ? Cl2 C139 H139 109.3 . . ? Cl6 C140 Cl4 110.8(8) . . ? Cl6 C140 Cl5 109.6(8) . . ? Cl4 C140 Cl5 108.6(8) . . ? Cl6 C140 H14A 109.3 . . ? Cl4 C140 H14A 109.3 . . ? Cl5 C140 H14A 109.3 . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 25.68 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.212 _refine_diff_density_min -0.953 _refine_diff_density_rms 0.153 _database_code_depnum_ccdc_archive 'CCDC 933024' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_AgdipzS _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C128 H92 Ag6 Cl6 N12 S8' _chemical_formula_weight 2914.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.177(3) _cell_length_b 17.497(4) _cell_length_c 24.759(5) _cell_angle_alpha 89.38(3) _cell_angle_beta 71.00(3) _cell_angle_gamma 60.76(3) _cell_volume 6039(2) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 17906 _cell_measurement_theta_min 2.3292 _cell_measurement_theta_max 29.0911 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.603 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2912 _exptl_absorpt_coefficient_mu 1.280 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8668 _exptl_absorpt_correction_T_max 0.8935 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type CCD _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 54346 _diffrn_reflns_av_R_equivalents 0.0746 _diffrn_reflns_av_unetI/netI 0.0989 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 25.35 _reflns_number_total 21952 _reflns_number_gt 14487 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0000P)^2^+79.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21952 _refine_ls_number_parameters 1552 _refine_ls_number_restraints 1056 _refine_ls_R_factor_all 0.1383 _refine_ls_R_factor_gt 0.0934 _refine_ls_wR_factor_ref 0.1851 _refine_ls_wR_factor_gt 0.1647 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.055 _refine_ls_shift/su_mean 0.001 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 0.25446(5) 0.67150(5) 0.41094(4) 0.0360(2) Uani 1 1 d . . . Ag2 Ag 0.07888(6) 0.88697(5) 0.40897(4) 0.0380(2) Uani 1 1 d . . . Ag3 Ag 0.30118(6) 0.84417(6) 0.40643(4) 0.0469(2) Uani 1 1 d . . . Ag4 Ag 0.47421(5) 0.57777(6) 0.09095(4) 0.0396(2) Uani 1 1 d . . . Ag5 Ag 0.29969(6) 0.78758(5) 0.09655(4) 0.0422(2) Uani 1 1 d . . . Ag6 Ag 0.52968(5) 0.74541(5) 0.08053(4) 0.0400(2) Uani 1 1 d . . . N1 N 0.1152(5) 0.7017(5) 0.4244(3) 0.0323(19) Uani 1 1 d . . . N2 N 0.0524(5) 0.7829(5) 0.4145(4) 0.0337(19) Uani 1 1 d . . . N3 N 0.1066(6) 0.9905(5) 0.4103(4) 0.039(2) Uani 1 1 d . . . N4 N 0.1943(6) 0.9728(6) 0.4090(4) 0.046(2) Uani 1 1 d . . . N5 N 0.4041(5) 0.7150(5) 0.4072(4) 0.034(2) Uani 1 1 d . . . N6 N 0.3897(6) 0.6458(5) 0.4021(4) 0.037(2) Uani 1 1 d . . . N7 N 0.3458(6) 0.5977(6) 0.0886(3) 0.035(2) Uani 1 1 d . . . N8 N 0.2714(6) 0.6837(6) 0.0959(4) 0.038(2) Uani 1 1 d . . . N9 N 0.3349(6) 0.8869(6) 0.0838(4) 0.040(2) Uani 1 1 d . . . N10 N 0.4167(6) 0.8744(5) 0.0907(4) 0.036(2) Uani 1 1 d . . . N11 N 0.6343(6) 0.6150(5) 0.0753(4) 0.035(2) Uani 1 1 d . . . N12 N 0.6077(6) 0.5524(6) 0.0872(4) 0.038(2) Uani 1 1 d . . . C1 C 0.0818(7) 0.6459(6) 0.4254(4) 0.030(2) Uani 1 1 d . . . C2 C -0.0031(7) 0.6909(7) 0.4140(4) 0.034(2) Uani 1 1 d . . . C3 C -0.0206(7) 0.7760(7) 0.4086(4) 0.036(2) Uani 1 1 d . . . C4 C -0.0667(6) 0.6543(6) 0.4129(4) 0.033(2) Uani 1 1 d . . . H4A H -0.0555 0.6073 0.4371 0.039 Uiso 1 1 calc R . . H4B H -0.1343 0.7029 0.4320 0.039 Uiso 1 1 calc R . . C5 C -0.0554(7) 0.6161(6) 0.3549(4) 0.032(2) Uani 1 1 d . . . C6 C -0.1193(7) 0.5905(7) 0.3517(4) 0.034(2) Uani 1 1 d . . . H6A H -0.1672 0.5950 0.3866 0.041 Uiso 1 1 calc R . . C7 C -0.1147(7) 0.5592(7) 0.3001(4) 0.036(2) Uani 1 1 d . . . H7A H -0.1580 0.5406 0.2996 0.043 Uiso 1 1 calc R . . C8 C -0.0462(6) 0.5538(6) 0.2469(4) 0.031(2) Uani 1 1 d . . . C9 C 0.0211(7) 0.5783(6) 0.2489(4) 0.031(2) Uani 1 1 d . . . C10 C 0.0138(6) 0.6079(6) 0.3041(4) 0.031(2) Uani 1 1 d . . . H10A H 0.0591 0.6230 0.3061 0.037 Uiso 1 1 calc R . . C11 C -0.0392(7) 0.5239(7) 0.1914(4) 0.036(2) Uani 1 1 d . . . H11A H -0.0818 0.5053 0.1892 0.043 Uiso 1 1 calc R . . C12 C 0.0256(7) 0.5212(6) 0.1419(4) 0.033(2) Uani 1 1 d . . . H12A H 0.0281 0.5007 0.1056 0.040 Uiso 1 1 calc R . . C13 C 0.0913(7) 0.5489(6) 0.1430(4) 0.033(2) Uani 1 1 d . . . C14 C 0.0892(6) 0.5743(6) 0.1959(4) 0.032(2) Uani 1 1 d . . . H14A H 0.1346 0.5897 0.1972 0.039 Uiso 1 1 calc R . . C15 C 0.1557(7) 0.5546(7) 0.0856(4) 0.035(2) Uani 1 1 d . . . H15A H 0.1147 0.5926 0.0646 0.042 Uiso 1 1 calc R . . H15B H 0.1985 0.4942 0.0615 0.042 Uiso 1 1 calc R . . C16 C 0.1934(7) 0.6798(7) 0.0974(4) 0.033(2) Uani 1 1 d . . . C17 C 0.2175(7) 0.5918(7) 0.0911(4) 0.035(2) Uani 1 1 d . . . C18 C 0.3126(7) 0.5420(6) 0.0851(4) 0.032(2) Uani 1 1 d . . . C19 C 0.0494(7) 1.0780(7) 0.4182(5) 0.038(2) Uani 1 1 d . . . C20 C 0.0988(7) 1.1205(7) 0.4215(4) 0.033(2) Uani 1 1 d . . . C21 C 0.1925(8) 1.0503(7) 0.4140(5) 0.038(2) Uani 1 1 d . . . C22 C 0.0640(8) 1.2185(7) 0.4236(4) 0.041(3) Uani 1 1 d . . . H22A H 0.0925 1.2354 0.4466 0.049 Uiso 1 1 calc R . . H22B H -0.0065 1.2527 0.4442 0.049 Uiso 1 1 calc R . . C23 C 0.0878(6) 1.2455(6) 0.3645(4) 0.029(2) Uani 1 1 d . . . C24 C 0.0601(7) 1.3361(6) 0.3630(5) 0.036(2) Uani 1 1 d . . . H24A H 0.0262 1.3776 0.3984 0.043 Uiso 1 1 calc R . . C25 C 0.0809(6) 1.3642(6) 0.3127(4) 0.033(2) Uani 1 1 d . . . H25A H 0.0616 1.4252 0.3129 0.040 Uiso 1 1 calc R . . C26 C 0.1307(6) 1.3049(6) 0.2597(4) 0.029(2) Uani 1 1 d . . . C27 C 0.1585(7) 1.2123(7) 0.2587(4) 0.034(2) Uani 1 1 d . . . C28 C 0.1355(6) 1.1868(6) 0.3133(4) 0.030(2) Uani 1 1 d . . . H28A H 0.1541 1.1262 0.3145 0.036 Uiso 1 1 calc R . . C29 C 0.1550(7) 1.3291(6) 0.2050(5) 0.036(2) Uani 1 1 d . . . H29A H 0.1371 1.3896 0.2037 0.043 Uiso 1 1 calc R . . C30 C 0.2025(7) 1.2710(7) 0.1538(4) 0.034(2) Uani 1 1 d . . . H30A H 0.2168 1.2913 0.1182 0.041 Uiso 1 1 calc R . . C31 C 0.2308(7) 1.1803(7) 0.1537(5) 0.035(2) Uani 1 1 d . . . C32 C 0.2080(7) 1.1530(6) 0.2051(4) 0.032(2) Uani 1 1 d . . . H32A H 0.2260 1.0923 0.2050 0.039 Uiso 1 1 calc R . . C33 C 0.2890(7) 1.1177(6) 0.0954(4) 0.039(2) Uani 1 1 d . . . H33A H 0.2498 1.1389 0.0708 0.046 Uiso 1 1 calc R . . H33B H 0.3460 1.1232 0.0766 0.046 Uiso 1 1 calc R . . C34 C 0.2791(7) 0.9755(7) 0.0857(5) 0.036(2) Uani 1 1 d . . . C35 C 0.3231(7) 1.0208(7) 0.0948(4) 0.036(2) Uani 1 1 d . . . C36 C 0.4100(7) 0.9549(7) 0.0966(4) 0.038(2) Uani 1 1 d . . . C37 C 0.4922(7) 0.6812(7) 0.4110(4) 0.033(2) Uani 1 1 d . . . C38 C 0.5342(6) 0.5907(6) 0.4084(4) 0.028(2) Uani 1 1 d . . . C39 C 0.4684(7) 0.5703(7) 0.4029(4) 0.032(2) Uani 1 1 d . . . C40 C 0.6305(7) 0.5271(7) 0.4113(4) 0.037(2) Uani 1 1 d . . . H40A H 0.6235 0.4849 0.4366 0.044 Uiso 1 1 calc R . . H40B H 0.6491 0.5615 0.4304 0.044 Uiso 1 1 calc R . . C41 C 0.7115(7) 0.4739(7) 0.3545(5) 0.035(2) Uani 1 1 d . . . C42 C 0.8008(7) 0.4043(7) 0.3558(5) 0.036(2) Uani 1 1 d . . . H42A H 0.8069 0.3928 0.3923 0.043 Uiso 1 1 calc R . . C43 C 0.8768(7) 0.3545(7) 0.3064(5) 0.038(2) Uani 1 1 d . . . H43A H 0.9345 0.3081 0.3092 0.045 Uiso 1 1 calc R . . C44 C 0.8729(6) 0.3691(6) 0.2520(4) 0.031(2) Uani 1 1 d . . . C45 C 0.7840(6) 0.4382(6) 0.2479(4) 0.030(2) Uani 1 1 d . . . C46 C 0.7066(7) 0.4880(7) 0.3006(5) 0.037(2) Uani 1 1 d . . . H46A H 0.6478 0.5337 0.2987 0.044 Uiso 1 1 calc R . . C47 C 0.9514(7) 0.3213(7) 0.1982(5) 0.038(3) Uani 1 1 d . . . H47A H 1.0106 0.2748 0.1992 0.046 Uiso 1 1 calc R . . C48 C 0.9452(7) 0.3394(6) 0.1460(5) 0.034(2) Uani 1 1 d . . . H48A H 0.9997 0.3066 0.1114 0.041 Uiso 1 1 calc R . . C49 C 0.8571(7) 0.4076(6) 0.1427(4) 0.033(2) Uani 1 1 d . . . C50 C 0.7805(6) 0.4550(6) 0.1925(4) 0.030(2) Uani 1 1 d . . . H50A H 0.7224 0.5012 0.1901 0.036 Uiso 1 1 calc R . . C51 C 0.8568(6) 0.4234(7) 0.0821(4) 0.035(2) Uani 1 1 d . . . H51A H 0.9019 0.4443 0.0643 0.042 Uiso 1 1 calc R . . H51B H 0.8813 0.3658 0.0582 0.042 Uiso 1 1 calc R . . C52 C 0.6837(7) 0.4762(7) 0.0896(4) 0.036(2) Uani 1 1 d . . . C53 C 0.7603(7) 0.4897(7) 0.0797(4) 0.031(2) Uani 1 1 d . . . C54 C 0.7277(7) 0.5750(7) 0.0708(5) 0.036(2) Uani 1 1 d . . . C55 C 0.1328(7) 0.5568(7) 0.4400(5) 0.034(2) Uani 1 1 d . . . C56 C 0.1722(7) 0.5462(7) 0.4816(4) 0.039(3) Uani 1 1 d . . . H56A H 0.1662 0.5964 0.5012 0.047 Uiso 1 1 calc R . . C57 C 0.2211(8) 0.4626(8) 0.4954(5) 0.048(3) Uani 1 1 d . . . H57A H 0.2499 0.4558 0.5234 0.057 Uiso 1 1 calc R . . C58 C 0.2280(8) 0.3895(8) 0.4689(5) 0.051(3) Uani 1 1 d . . . H58A H 0.2605 0.3327 0.4788 0.061 Uiso 1 1 calc R . . C59 C 0.1870(8) 0.4000(8) 0.4276(6) 0.051(3) Uani 1 1 d . . . H59A H 0.1904 0.3504 0.4093 0.062 Uiso 1 1 calc R . . C60 C 0.1400(7) 0.4848(6) 0.4128(5) 0.038(2) Uani 1 1 d . . . H60A H 0.1132 0.4918 0.3837 0.045 Uiso 1 1 calc R . . C61 C -0.1019(7) 0.8530(6) 0.4001(4) 0.034(2) Uani 1 1 d . . . C62 C -0.1417(8) 0.8454(8) 0.3614(6) 0.054(3) Uani 1 1 d . . . H62A H -0.1156 0.7894 0.3385 0.065 Uiso 1 1 calc R . . C63 C -0.2207(10) 0.9212(10) 0.3565(7) 0.075(4) Uani 1 1 d . . . H63A H -0.2481 0.9161 0.3300 0.090 Uiso 1 1 calc R . . C64 C -0.2584(10) 1.0012(10) 0.3888(9) 0.088(6) Uani 1 1 d . . . H64A H -0.3141 1.0513 0.3864 0.105 Uiso 1 1 calc R . . C65 C -0.2171(10) 1.0101(9) 0.4246(7) 0.076(4) Uani 1 1 d . . . H65A H -0.2406 1.0671 0.4453 0.091 Uiso 1 1 calc R . . C66 C -0.1395(7) 0.9346(7) 0.4306(5) 0.049(3) Uani 1 1 d . . . H66A H -0.1122 0.9407 0.4569 0.059 Uiso 1 1 calc R . . C67 C 0.1012(7) 0.7629(7) 0.1074(5) 0.038(2) Uani 1 1 d . . . C68 C 0.0959(10) 0.8399(9) 0.0905(7) 0.074(4) Uani 1 1 d . . . H68A H 0.1534 0.8386 0.0683 0.089 Uiso 1 1 calc R . . C69 C 0.0086(11) 0.9198(10) 0.1049(8) 0.096(6) Uani 1 1 d . . . H69A H 0.0069 0.9717 0.0920 0.115 Uiso 1 1 calc R . . C70 C -0.0723(11) 0.9231(11) 0.1367(9) 0.104(7) Uani 1 1 d . . . H70A H -0.1311 0.9786 0.1484 0.125 Uiso 1 1 calc R . . C71 C -0.0726(9) 0.8489(11) 0.1528(8) 0.095(6) Uani 1 1 d . . . H71A H -0.1312 0.8512 0.1734 0.114 Uiso 1 1 calc R . . C72 C 0.0142(8) 0.7699(8) 0.1387(7) 0.072(4) Uani 1 1 d . . . H72A H 0.0141 0.7183 0.1509 0.087 Uiso 1 1 calc R . . C73 C 0.3781(7) 0.4440(7) 0.0761(4) 0.037(2) Uani 1 1 d . . . C74 C 0.3444(8) 0.3866(7) 0.0960(5) 0.043(3) Uani 1 1 d . . . H74A H 0.2780 0.4109 0.1176 0.052 Uiso 1 1 calc R . . C75 C 0.4050(8) 0.2960(8) 0.0851(6) 0.060(4) Uani 1 1 d . . . H75A H 0.3799 0.2593 0.1004 0.072 Uiso 1 1 calc R . . C76 C 0.5002(8) 0.2577(7) 0.0529(5) 0.048(3) Uani 1 1 d . . . H76A H 0.5408 0.1948 0.0438 0.058 Uiso 1 1 calc R . . C77 C 0.5361(8) 0.3122(8) 0.0340(5) 0.046(3) Uani 1 1 d . . . H77A H 0.6032 0.2863 0.0136 0.055 Uiso 1 1 calc R . . C78 C 0.4761(7) 0.4054(7) 0.0438(4) 0.039(3) Uani 1 1 d . . . H78A H 0.5020 0.4417 0.0287 0.047 Uiso 1 1 calc R . . C79 C -0.0469(8) 1.1201(7) 0.4129(5) 0.045(3) Uani 1 1 d . . . C80 C -0.0508(9) 1.1013(10) 0.3597(7) 0.076(4) Uani 1 1 d . . . H80A H 0.0054 1.0578 0.3291 0.091 Uiso 1 1 calc R . . C81 C -0.1391(10) 1.1475(11) 0.3516(7) 0.089(5) Uani 1 1 d . . . H81A H -0.1430 1.1357 0.3155 0.107 Uiso 1 1 calc R . . C82 C -0.2219(9) 1.2119(9) 0.3980(7) 0.072(4) Uani 1 1 d . . . H82A H -0.2816 1.2436 0.3930 0.086 Uiso 1 1 calc R . . C83 C -0.2165(10) 1.2277(10) 0.4474(7) 0.074(4) Uani 1 1 d . . . H83A H -0.2722 1.2706 0.4785 0.088 Uiso 1 1 calc R . . C84 C -0.1285(9) 1.1814(9) 0.4545(6) 0.063(4) Uani 1 1 d . . . H84A H -0.1264 1.1941 0.4910 0.076 Uiso 1 1 calc R . . C85 C 0.2762(6) 1.0567(6) 0.4088(5) 0.071(3) Uani 1 1 d GU . . C86 C 0.2715(6) 1.1170(6) 0.4477(4) 0.082(4) Uani 1 1 d GU . . H86A H 0.2131 1.1545 0.4791 0.099 Uiso 1 1 calc R . . C87 C 0.3523(7) 1.1222(6) 0.4406(5) 0.093(4) Uani 1 1 d GU . . H87A H 0.3491 1.1634 0.4672 0.112 Uiso 1 1 calc R . . C88 C 0.4379(6) 1.0672(7) 0.3947(5) 0.102(4) Uani 1 1 d GU . . H88A H 0.4931 1.0708 0.3899 0.122 Uiso 1 1 calc R . . C89 C 0.4426(6) 1.0070(7) 0.3558(5) 0.117(5) Uani 1 1 d GU . . H89A H 0.5010 0.9694 0.3244 0.141 Uiso 1 1 calc R . . C90 C 0.3618(7) 1.0017(6) 0.3629(4) 0.099(4) Uani 1 1 d GU . . H90A H 0.3650 0.9605 0.3363 0.118 Uiso 1 1 calc R . . C91 C 0.1934(8) 1.0109(7) 0.0686(5) 0.048(3) Uani 1 1 d . . . C92 C 0.1091(8) 1.0888(8) 0.0995(7) 0.065(4) Uani 1 1 d . . . H92A H 0.1021 1.1167 0.1349 0.078 Uiso 1 1 calc R . . C93 C 0.0348(9) 1.1259(9) 0.0788(7) 0.080(5) Uani 1 1 d . . . H93A H -0.0233 1.1791 0.1004 0.096 Uiso 1 1 calc R . . C94 C 0.0442(10) 1.0861(9) 0.0266(7) 0.077(5) Uani 1 1 d . . . H94A H -0.0059 1.1129 0.0118 0.093 Uiso 1 1 calc R . . C95 C 0.1278(10) 1.0068(9) -0.0032(7) 0.070(4) Uani 1 1 d . . . H95A H 0.1345 0.9775 -0.0379 0.084 Uiso 1 1 calc R . . C96 C 0.2019(9) 0.9704(8) 0.0178(6) 0.060(4) Uani 1 1 d . . . H96A H 0.2595 0.9165 -0.0032 0.071 Uiso 1 1 calc R . . C97 C 0.4882(5) 0.9675(6) 0.1016(4) 0.055(3) Uani 1 1 d GU . . C98 C 0.4648(4) 1.0364(6) 0.1425(4) 0.083(4) Uani 1 1 d GU . . H98A H 0.4003 1.0731 0.1685 0.099 Uiso 1 1 calc R . . C99 C 0.5356(6) 1.0516(6) 0.1455(4) 0.091(4) Uani 1 1 d GU . . H99A H 0.5196 1.0987 0.1735 0.109 Uiso 1 1 calc R . . C100 C 0.6299(5) 0.9979(7) 0.1075(4) 0.083(4) Uani 1 1 d GU . . H10B H 0.6784 1.0083 0.1095 0.100 Uiso 1 1 calc R . . C101 C 0.6534(4) 0.9289(6) 0.0665(4) 0.080(4) Uani 1 1 d GU . . H10C H 0.7178 0.8922 0.0405 0.096 Uiso 1 1 calc R . . C102 C 0.5825(6) 0.9137(6) 0.0635(4) 0.076(3) Uani 1 1 d GU . . H10D H 0.5986 0.8666 0.0355 0.091 Uiso 1 1 calc R . . C103 C 0.5237(8) 0.7438(7) 0.4206(5) 0.046(3) Uani 1 1 d . . . C104 C 0.6181(8) 0.7220(8) 0.3895(6) 0.052(3) Uani 1 1 d . . . H10E H 0.6617 0.6682 0.3620 0.062 Uiso 1 1 calc R . . C105 C 0.6474(9) 0.7804(8) 0.3996(6) 0.056(3) Uani 1 1 d . . . H10F H 0.7119 0.7651 0.3795 0.068 Uiso 1 1 calc R . . C106 C 0.5856(9) 0.8586(9) 0.4374(7) 0.072(4) Uani 1 1 d . . . H10G H 0.6066 0.8981 0.4425 0.087 Uiso 1 1 calc R . . C107 C 0.4924(9) 0.8811(9) 0.4686(7) 0.071(4) Uani 1 1 d . . . H10H H 0.4492 0.9359 0.4951 0.086 Uiso 1 1 calc R . . C108 C 0.4620(8) 0.8224(8) 0.4608(6) 0.054(3) Uani 1 1 d . . . H10I H 0.3985 0.8366 0.4832 0.065 Uiso 1 1 calc R . . C109 C 0.4701(6) 0.4853(7) 0.3989(4) 0.032(2) Uani 1 1 d . . . C110 C 0.4989(8) 0.4248(7) 0.4348(5) 0.045(3) Uani 1 1 d . . . H11B H 0.5197 0.4374 0.4630 0.054 Uiso 1 1 calc R . . C111 C 0.4983(9) 0.3456(8) 0.4308(6) 0.061(4) Uani 1 1 d . . . H11C H 0.5191 0.3047 0.4557 0.073 Uiso 1 1 calc R . . C112 C 0.4676(10) 0.3272(9) 0.3909(6) 0.064(4) Uani 1 1 d . . . H11D H 0.4671 0.2734 0.3881 0.077 Uiso 1 1 calc R . . C113 C 0.4369(10) 0.3871(9) 0.3539(7) 0.074(4) Uani 1 1 d . . . H11E H 0.4158 0.3744 0.3260 0.089 Uiso 1 1 calc R . . C114 C 0.4381(8) 0.4651(7) 0.3591(5) 0.051(3) Uani 1 1 d . . . H11F H 0.4164 0.5065 0.3347 0.061 Uiso 1 1 calc R . . C115 C 0.6773(7) 0.3972(5) 0.1017(4) 0.061(3) Uani 1 1 d GU . . C116 C 0.7442(6) 0.3164(6) 0.0640(4) 0.069(3) Uani 1 1 d GU . . H11G H 0.7928 0.3131 0.0302 0.083 Uiso 1 1 calc R . . C117 C 0.7399(7) 0.2404(5) 0.0759(4) 0.083(4) Uani 1 1 d GU . . H11H H 0.7856 0.1852 0.0501 0.100 Uiso 1 1 calc R . . C118 C 0.6687(8) 0.2452(6) 0.1254(5) 0.112(5) Uani 1 1 d GU . . H11I H 0.6658 0.1933 0.1335 0.135 Uiso 1 1 calc R . . C119 C 0.6018(8) 0.3260(7) 0.1631(4) 0.126(5) Uani 1 1 d GU . . H11J H 0.5532 0.3293 0.1970 0.151 Uiso 1 1 calc R . . C120 C 0.6061(7) 0.4020(5) 0.1513(4) 0.103(5) Uani 1 1 d GU . . H12B H 0.5604 0.4572 0.1771 0.124 Uiso 1 1 calc R . . C121 C 0.7779(7) 0.6258(7) 0.0561(4) 0.035(2) Uani 1 1 d . . . C122 C 0.8301(8) 0.6274(8) 0.0887(5) 0.050(3) Uani 1 1 d . . . H12C H 0.8313 0.5974 0.1209 0.060 Uiso 1 1 calc R . . C123 C 0.8806(8) 0.6726(8) 0.0747(5) 0.051(3) Uani 1 1 d . . . H12D H 0.9126 0.6758 0.0987 0.061 Uiso 1 1 calc R . . C124 C 0.8840(7) 0.7119(8) 0.0267(6) 0.052(3) Uani 1 1 d . . . H12E H 0.9198 0.7410 0.0161 0.063 Uiso 1 1 calc R . . C125 C 0.8339(9) 0.7082(8) -0.0063(6) 0.056(3) Uani 1 1 d . . . H12F H 0.8360 0.7348 -0.0400 0.067 Uiso 1 1 calc R . . C126 C 0.7812(8) 0.6670(7) 0.0085(5) 0.047(3) Uani 1 1 d . . . H12G H 0.7465 0.6670 -0.0146 0.057 Uiso 1 1 calc R . . C127 C 0.6289(16) 0.7845(13) 0.2457(12) 0.107(10) Uani 0.331(7) 1 d PDU A 1 H12H H 0.5875 0.8203 0.2858 0.128 Uiso 0.331(7) 1 calc PR A 1 Cl1 Cl 0.5870(12) 0.8507(10) 0.1986(7) 0.117(6) Uani 0.331(7) 1 d PDU A 1 Cl2 Cl 0.6168(12) 0.6936(9) 0.2428(7) 0.117(5) Uani 0.331(7) 1 d PDU A 1 Cl3 Cl 0.7439(16) 0.7557(14) 0.2355(15) 0.105(6) Uani 0.331(7) 1 d PDU A 1 C12B C 0.6805(19) 0.8283(16) 0.2119(17) 0.102(11) Uani 0.169(7) 1 d PDU . 2 H12I H 0.7207 0.8142 0.1697 0.123 Uiso 0.169(7) 1 calc PR A 2 Cl1B Cl 0.577(2) 0.832(2) 0.2164(13) 0.080(6) Uani 0.169(7) 1 d PDU . 2 Cl2B Cl 0.6596(18) 0.9289(16) 0.2390(11) 0.104(8) Uani 0.169(7) 1 d PDU . 2 Cl3B Cl 0.745(3) 0.744(2) 0.243(3) 0.116(12) Uani 0.169(7) 1 d PDU . 2 C128 C 0.7403(11) 0.2035(7) 0.2353(8) 0.088(8) Uani 0.444(4) 1 d PDU B 1 H12J H 0.7069 0.2206 0.2069 0.105 Uiso 0.444(4) 1 calc PR B 1 Cl4 Cl 0.6922(5) 0.2980(4) 0.2837(3) 0.062(2) Uani 0.444(4) 1 d PDU B 1 Cl5 Cl 0.7205(7) 0.1244(5) 0.2675(4) 0.100(3) Uani 0.444(4) 1 d PDU B 1 Cl6 Cl 0.8596(6) 0.1608(6) 0.1965(4) 0.110(4) Uani 0.444(4) 1 d PDU B 1 C12D C 0.723(3) 0.120(3) 0.232(2) 0.081(12) Uani 0.056(4) 1 d PDU . 2 H12K H 0.6897 0.1602 0.2082 0.098 Uiso 0.056(4) 1 calc PR B 2 Cl4B Cl 0.668(4) 0.178(4) 0.302(2) 0.080(11) Uani 0.056(4) 1 d PDU . 2 Cl5B Cl 0.710(4) 0.029(4) 0.228(3) 0.084(11) Uani 0.056(4) 1 d PDU . 2 Cl6B Cl 0.841(3) 0.091(4) 0.203(2) 0.073(10) Uani 0.056(4) 1 d PDU . 2 C129 C 0.3530(9) 0.3035(9) 0.2363(10) 0.157(12) Uani 0.503(7) 1 d PDU C 1 H12L H 0.3352 0.2848 0.2063 0.189 Uiso 0.503(7) 1 calc PR C 1 Cl9 Cl 0.2711(6) 0.4144(7) 0.2635(5) 0.132(4) Uani 0.503(7) 1 d PDU C 1 Cl8 Cl 0.4662(6) 0.2860(9) 0.2023(5) 0.170(5) Uani 0.503(7) 1 d PDU C 1 Cl7 Cl 0.3497(7) 0.2394(7) 0.2890(6) 0.143(4) Uani 0.503(7) 1 d PDU C 1 C12C C 0.3858(10) 0.2495(13) 0.2891(12) 0.150(10) Uani 0.497(7) 1 d PDU C 2 H12M H 0.3612 0.2870 0.3277 0.180 Uiso 0.497(7) 1 calc PR C 2 Cl7B Cl 0.3337(7) 0.1857(8) 0.2990(5) 0.129(4) Uani 0.497(7) 1 d PDU C 2 Cl8B Cl 0.5078(6) 0.1854(8) 0.2685(5) 0.154(5) Uani 0.497(7) 1 d PDU C 2 Cl9B Cl 0.3519(7) 0.3209(8) 0.2423(5) 0.126(4) Uani 0.497(7) 1 d PDU C 2 S1 S 0.3838(4) 0.7044(4) 0.2661(2) 0.119(2) Uani 1 1 d . . . S2 S 0.3453(3) 0.6262(3) 0.23514(19) 0.0890(13) Uani 1 1 d . . . S3 S 0.2053(3) 0.6722(3) 0.28432(17) 0.0757(11) Uani 1 1 d . . . S4 S 0.1210(3) 0.7518(3) 0.24138(17) 0.0759(11) Uani 1 1 d . . . S5 S 0.0663(3) 0.8815(3) 0.27378(18) 0.0882(13) Uani 1 1 d . . . S6 S 0.1506(3) 0.9232(3) 0.21775(18) 0.0885(13) Uani 1 1 d . . . S7 S 0.2471(4) 0.9148(4) 0.2523(2) 0.1109(17) Uani 1 1 d . . . S8 S 0.3739(4) 0.7985(4) 0.2135(2) 0.1170(19) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0298(4) 0.0375(5) 0.0470(5) 0.0083(4) -0.0184(4) -0.0190(4) Ag2 0.0422(4) 0.0317(4) 0.0516(5) 0.0102(4) -0.0241(4) -0.0229(4) Ag3 0.0415(5) 0.0326(5) 0.0780(7) 0.0155(4) -0.0331(5) -0.0203(4) Ag4 0.0333(4) 0.0455(5) 0.0503(5) 0.0068(4) -0.0204(4) -0.0244(4) Ag5 0.0387(4) 0.0371(5) 0.0573(6) 0.0025(4) -0.0194(4) -0.0228(4) Ag6 0.0331(4) 0.0350(5) 0.0526(5) 0.0062(4) -0.0201(4) -0.0153(4) N1 0.028(4) 0.031(5) 0.038(5) 0.008(4) -0.015(4) -0.014(4) N2 0.032(4) 0.036(5) 0.042(5) 0.010(4) -0.017(4) -0.021(4) N3 0.046(5) 0.033(5) 0.053(6) 0.013(4) -0.029(5) -0.025(4) N4 0.044(5) 0.040(5) 0.070(7) 0.017(5) -0.027(5) -0.029(5) N5 0.027(4) 0.032(5) 0.046(5) 0.010(4) -0.013(4) -0.017(4) N6 0.037(5) 0.034(5) 0.050(6) 0.009(4) -0.021(4) -0.022(4) N7 0.035(5) 0.048(6) 0.037(5) 0.006(4) -0.014(4) -0.032(4) N8 0.035(5) 0.033(5) 0.047(5) 0.007(4) -0.017(4) -0.017(4) N9 0.037(5) 0.033(5) 0.059(6) 0.003(4) -0.024(4) -0.020(4) N10 0.035(5) 0.032(5) 0.035(5) 0.000(4) -0.014(4) -0.014(4) N11 0.033(4) 0.035(5) 0.045(5) 0.013(4) -0.020(4) -0.020(4) N12 0.035(5) 0.042(5) 0.047(5) 0.011(4) -0.020(4) -0.024(4) C1 0.036(5) 0.030(5) 0.036(6) 0.003(4) -0.019(5) -0.020(5) C2 0.030(5) 0.047(6) 0.029(5) 0.009(5) -0.015(4) -0.020(5) C3 0.039(6) 0.033(6) 0.037(6) 0.002(5) -0.015(5) -0.020(5) C4 0.023(5) 0.029(5) 0.048(6) 0.000(5) -0.011(4) -0.016(4) C5 0.033(5) 0.031(6) 0.034(6) 0.008(4) -0.015(5) -0.016(5) C6 0.026(5) 0.040(6) 0.039(6) 0.001(5) -0.015(4) -0.018(5) C7 0.028(5) 0.042(6) 0.050(7) 0.006(5) -0.017(5) -0.025(5) C8 0.029(5) 0.031(5) 0.045(6) 0.013(5) -0.024(5) -0.018(4) C9 0.037(5) 0.038(6) 0.038(6) 0.014(5) -0.023(5) -0.028(5) C10 0.029(5) 0.034(6) 0.045(6) 0.011(5) -0.023(5) -0.022(5) C11 0.034(5) 0.045(6) 0.045(6) 0.012(5) -0.023(5) -0.027(5) C12 0.031(5) 0.033(6) 0.040(6) 0.003(5) -0.016(5) -0.018(5) C13 0.031(5) 0.030(5) 0.042(6) 0.000(5) -0.020(5) -0.015(5) C14 0.029(5) 0.036(6) 0.051(6) 0.011(5) -0.022(5) -0.025(5) C15 0.039(6) 0.040(6) 0.037(6) 0.015(5) -0.023(5) -0.023(5) C16 0.040(6) 0.045(6) 0.030(5) 0.003(5) -0.017(5) -0.030(5) C17 0.035(5) 0.041(6) 0.035(6) 0.003(5) -0.021(5) -0.018(5) C18 0.032(5) 0.029(5) 0.041(6) 0.000(5) -0.015(5) -0.019(5) C19 0.043(6) 0.028(6) 0.045(6) 0.012(5) -0.020(5) -0.017(5) C20 0.051(6) 0.037(6) 0.025(5) 0.011(4) -0.020(5) -0.028(5) C21 0.047(6) 0.035(6) 0.047(7) 0.013(5) -0.028(5) -0.026(5) C22 0.056(7) 0.028(6) 0.039(6) 0.005(5) -0.019(5) -0.020(5) C23 0.024(5) 0.032(5) 0.039(6) 0.007(5) -0.016(4) -0.018(4) C24 0.035(5) 0.029(6) 0.049(7) 0.000(5) -0.015(5) -0.021(5) C25 0.028(5) 0.025(5) 0.045(6) 0.008(5) -0.015(5) -0.011(4) C26 0.028(5) 0.033(5) 0.032(5) 0.012(5) -0.016(4) -0.017(4) C27 0.046(6) 0.042(6) 0.040(6) 0.019(5) -0.029(5) -0.033(5) C28 0.034(5) 0.018(5) 0.039(6) 0.003(4) -0.017(5) -0.010(4) C29 0.035(5) 0.024(5) 0.056(7) 0.006(5) -0.025(5) -0.016(5) C30 0.035(5) 0.045(6) 0.037(6) 0.016(5) -0.021(5) -0.027(5) C31 0.030(5) 0.034(6) 0.049(7) 0.007(5) -0.020(5) -0.018(5) C32 0.040(6) 0.016(5) 0.043(6) 0.002(4) -0.019(5) -0.013(4) C33 0.045(6) 0.032(6) 0.043(6) 0.005(5) -0.017(5) -0.022(5) C34 0.029(5) 0.028(6) 0.053(7) 0.004(5) -0.019(5) -0.013(5) C35 0.038(6) 0.037(6) 0.029(5) -0.001(5) -0.010(5) -0.018(5) C36 0.044(6) 0.041(6) 0.030(6) 0.004(5) -0.015(5) -0.021(5) C37 0.031(5) 0.035(6) 0.045(6) 0.008(5) -0.019(5) -0.022(5) C38 0.024(5) 0.029(5) 0.031(5) 0.006(4) -0.010(4) -0.012(4) C39 0.027(5) 0.033(6) 0.028(5) 0.001(4) -0.011(4) -0.008(4) C40 0.034(5) 0.045(6) 0.031(6) 0.000(5) -0.017(5) -0.017(5) C41 0.029(5) 0.046(6) 0.047(6) 0.014(5) -0.020(5) -0.027(5) C42 0.038(6) 0.037(6) 0.040(6) 0.012(5) -0.021(5) -0.021(5) C43 0.025(5) 0.045(6) 0.048(7) 0.015(5) -0.024(5) -0.016(5) C44 0.024(5) 0.026(5) 0.046(6) 0.008(5) -0.020(5) -0.011(4) C45 0.025(5) 0.035(6) 0.037(6) 0.011(5) -0.016(4) -0.018(4) C46 0.033(5) 0.038(6) 0.054(7) 0.014(5) -0.026(5) -0.022(5) C47 0.021(5) 0.031(6) 0.058(7) -0.001(5) -0.015(5) -0.009(4) C48 0.032(5) 0.027(5) 0.039(6) 0.003(5) -0.011(5) -0.014(5) C49 0.032(5) 0.029(5) 0.042(6) 0.005(5) -0.014(5) -0.019(5) C50 0.020(5) 0.025(5) 0.051(6) 0.010(5) -0.022(5) -0.010(4) C51 0.023(5) 0.030(6) 0.048(6) 0.008(5) -0.015(5) -0.009(4) C52 0.041(6) 0.043(6) 0.038(6) 0.014(5) -0.028(5) -0.024(5) C53 0.032(5) 0.034(6) 0.029(5) -0.003(4) -0.011(4) -0.017(5) C54 0.028(5) 0.032(6) 0.051(7) 0.000(5) -0.025(5) -0.013(5) C55 0.031(5) 0.033(6) 0.051(7) 0.010(5) -0.023(5) -0.020(5) C56 0.047(6) 0.047(7) 0.043(6) 0.015(5) -0.029(5) -0.029(6) C57 0.044(6) 0.064(8) 0.055(7) 0.031(6) -0.031(6) -0.034(6) C58 0.051(7) 0.049(7) 0.072(9) 0.028(7) -0.030(6) -0.035(6) C59 0.055(7) 0.038(7) 0.082(9) 0.019(6) -0.037(7) -0.031(6) C60 0.045(6) 0.026(5) 0.054(7) 0.014(5) -0.030(5) -0.020(5) C61 0.034(5) 0.023(5) 0.043(6) 0.010(5) -0.013(5) -0.013(4) C62 0.056(7) 0.051(7) 0.087(10) 0.037(7) -0.052(7) -0.035(6) C63 0.064(9) 0.076(11) 0.108(13) 0.043(10) -0.060(9) -0.035(8) C64 0.043(8) 0.041(9) 0.163(18) 0.023(10) -0.044(10) -0.006(7) C65 0.064(9) 0.048(9) 0.093(12) 0.017(8) -0.014(9) -0.021(8) C66 0.034(6) 0.044(7) 0.046(7) 0.011(6) -0.006(5) -0.009(5) C67 0.034(5) 0.041(6) 0.052(7) 0.010(5) -0.023(5) -0.025(5) C68 0.054(8) 0.053(9) 0.120(13) 0.038(9) -0.035(8) -0.029(7) C69 0.071(10) 0.067(10) 0.142(16) 0.063(11) -0.035(11) -0.033(9) C70 0.054(9) 0.063(11) 0.174(19) 0.042(12) -0.024(11) -0.025(8) C71 0.039(7) 0.084(12) 0.158(17) 0.051(12) -0.040(9) -0.026(8) C72 0.038(7) 0.041(7) 0.130(13) 0.013(8) -0.028(8) -0.016(6) C73 0.038(6) 0.053(7) 0.038(6) 0.012(5) -0.017(5) -0.034(5) C74 0.045(6) 0.034(6) 0.056(7) 0.014(5) -0.017(6) -0.025(5) C75 0.037(6) 0.041(7) 0.100(11) 0.012(7) -0.016(7) -0.025(6) C76 0.049(7) 0.031(6) 0.053(7) 0.000(5) -0.014(6) -0.015(5) C77 0.044(6) 0.049(7) 0.038(6) -0.003(5) -0.006(5) -0.025(6) C78 0.039(6) 0.043(7) 0.034(6) 0.000(5) -0.006(5) -0.024(5) C79 0.042(6) 0.036(6) 0.056(8) 0.008(6) -0.022(6) -0.015(5) C80 0.045(7) 0.070(10) 0.087(11) -0.015(8) -0.025(7) -0.009(7) C81 0.063(10) 0.105(13) 0.087(12) 0.009(10) -0.034(9) -0.031(10) C82 0.045(8) 0.062(9) 0.099(12) 0.013(9) -0.027(8) -0.020(7) C83 0.062(9) 0.072(10) 0.065(10) 0.009(8) -0.036(8) -0.011(8) C84 0.067(9) 0.065(9) 0.047(8) 0.002(7) -0.013(7) -0.031(8) C85 0.062(6) 0.051(6) 0.147(10) 0.041(6) -0.073(6) -0.042(5) C86 0.078(7) 0.056(6) 0.156(10) 0.039(7) -0.076(7) -0.046(5) C87 0.090(7) 0.062(7) 0.166(10) 0.025(7) -0.080(7) -0.046(6) C88 0.075(7) 0.078(8) 0.189(11) 0.022(7) -0.069(7) -0.052(6) C89 0.082(7) 0.082(8) 0.190(11) 0.011(8) -0.056(8) -0.040(7) C90 0.070(7) 0.070(7) 0.181(10) 0.024(7) -0.061(7) -0.044(6) C91 0.046(7) 0.038(7) 0.072(8) -0.002(6) -0.025(6) -0.027(6) C92 0.041(7) 0.049(8) 0.099(11) -0.004(8) -0.027(7) -0.019(6) C93 0.055(8) 0.038(8) 0.144(15) -0.016(8) -0.052(9) -0.012(6) C94 0.061(9) 0.045(8) 0.140(15) 0.006(9) -0.063(10) -0.021(7) C95 0.077(10) 0.059(9) 0.096(11) 0.012(8) -0.051(9) -0.039(8) C96 0.056(8) 0.050(8) 0.090(10) 0.009(7) -0.047(7) -0.027(6) C97 0.040(5) 0.065(7) 0.067(7) 0.001(5) -0.019(5) -0.032(5) C98 0.050(6) 0.096(8) 0.101(8) -0.014(7) -0.022(6) -0.039(6) C99 0.057(6) 0.099(8) 0.109(8) -0.011(7) -0.019(6) -0.042(6) C100 0.050(6) 0.097(8) 0.097(8) -0.001(7) -0.013(6) -0.042(6) C101 0.047(6) 0.097(8) 0.090(8) -0.006(7) -0.012(6) -0.040(6) C102 0.048(6) 0.095(8) 0.087(7) -0.003(6) -0.019(6) -0.042(6) C103 0.046(6) 0.038(6) 0.065(8) 0.008(6) -0.024(6) -0.026(6) C104 0.043(6) 0.042(7) 0.073(9) 0.001(6) -0.027(6) -0.019(6) C105 0.046(7) 0.051(8) 0.088(10) 0.016(7) -0.027(7) -0.035(6) C106 0.059(8) 0.050(8) 0.128(13) 0.003(8) -0.046(9) -0.035(7) C107 0.055(8) 0.048(8) 0.112(12) -0.013(8) -0.031(8) -0.026(7) C108 0.039(6) 0.041(7) 0.084(9) -0.004(7) -0.030(6) -0.017(6) C109 0.027(5) 0.033(6) 0.036(6) 0.003(5) -0.010(4) -0.015(5) C110 0.044(6) 0.044(7) 0.044(7) 0.012(6) -0.016(5) -0.021(6) C111 0.070(9) 0.050(8) 0.059(8) 0.025(7) -0.016(7) -0.033(7) C112 0.077(9) 0.053(8) 0.086(10) 0.022(8) -0.034(8) -0.047(8) C113 0.078(10) 0.064(10) 0.099(12) 0.015(9) -0.046(9) -0.041(8) C114 0.054(7) 0.036(7) 0.068(8) 0.012(6) -0.028(6) -0.024(6) C115 0.071(6) 0.058(6) 0.091(8) 0.015(6) -0.039(6) -0.053(5) C116 0.083(7) 0.057(6) 0.095(8) 0.018(6) -0.050(6) -0.045(6) C117 0.096(8) 0.061(7) 0.107(8) 0.008(6) -0.042(7) -0.048(6) C118 0.126(9) 0.060(7) 0.122(9) 0.023(7) -0.018(8) -0.044(7) C119 0.133(9) 0.075(8) 0.122(9) 0.020(7) -0.003(8) -0.048(7) C120 0.117(8) 0.061(7) 0.114(9) 0.021(7) -0.008(7) -0.053(6) C121 0.034(5) 0.038(6) 0.043(6) 0.015(5) -0.021(5) -0.021(5) C122 0.051(7) 0.069(8) 0.057(8) 0.033(7) -0.035(6) -0.042(7) C123 0.048(7) 0.060(8) 0.076(9) 0.037(7) -0.041(7) -0.039(6) C124 0.037(6) 0.053(7) 0.091(10) 0.031(7) -0.038(6) -0.032(6) C125 0.064(8) 0.050(8) 0.072(9) 0.032(7) -0.041(7) -0.033(7) C126 0.042(6) 0.050(7) 0.063(8) 0.018(6) -0.033(6) -0.025(6) C127 0.119(13) 0.116(13) 0.073(13) 0.048(12) -0.032(12) -0.054(12) Cl1 0.132(10) 0.109(9) 0.092(10) 0.080(7) -0.044(8) -0.047(8) Cl2 0.184(11) 0.098(9) 0.112(10) 0.035(7) -0.067(9) -0.094(8) Cl3 0.100(9) 0.142(11) 0.046(11) 0.014(8) -0.035(7) -0.038(8) C12B 0.112(13) 0.115(14) 0.076(13) 0.038(13) -0.031(13) -0.059(13) Cl1B 0.097(11) 0.115(13) 0.082(13) 0.043(11) -0.047(10) -0.084(9) Cl2B 0.100(11) 0.117(12) 0.076(11) 0.040(10) -0.030(10) -0.044(10) Cl3B 0.113(14) 0.132(14) 0.046(14) 0.034(11) -0.040(11) -0.016(13) C128 0.092(12) 0.091(13) 0.084(13) 0.006(12) -0.042(11) -0.043(11) Cl4 0.064(4) 0.060(5) 0.072(5) 0.011(4) -0.024(4) -0.039(4) Cl5 0.115(7) 0.081(6) 0.120(8) 0.017(6) -0.026(6) -0.073(6) Cl6 0.100(7) 0.106(7) 0.090(7) -0.008(6) 0.016(6) -0.059(6) C12D 0.091(14) 0.084(14) 0.080(14) 0.007(14) -0.034(13) -0.050(13) Cl4B 0.086(15) 0.084(16) 0.072(16) 0.002(15) -0.033(14) -0.042(14) Cl5B 0.090(14) 0.088(15) 0.079(15) 0.007(14) -0.038(13) -0.044(13) Cl6B 0.087(15) 0.086(16) 0.066(15) 0.004(14) -0.044(13) -0.048(14) C129 0.101(13) 0.231(15) 0.139(14) 0.026(14) -0.030(13) -0.094(13) Cl9 0.096(6) 0.205(11) 0.118(8) 0.013(7) -0.042(6) -0.092(7) Cl8 0.085(6) 0.259(12) 0.131(8) 0.009(9) -0.021(6) -0.073(8) Cl7 0.106(7) 0.178(10) 0.166(9) -0.003(8) -0.025(7) -0.102(7) C12C 0.096(12) 0.224(14) 0.146(13) 0.015(13) -0.032(13) -0.100(12) Cl7B 0.087(6) 0.200(11) 0.124(8) 0.044(7) -0.041(5) -0.090(6) Cl8B 0.098(6) 0.217(11) 0.161(9) -0.032(8) -0.033(6) -0.100(7) Cl9B 0.112(7) 0.211(10) 0.110(7) 0.045(7) -0.053(6) -0.114(7) S1 0.129(4) 0.197(6) 0.106(4) 0.072(4) -0.071(3) -0.121(5) S2 0.087(3) 0.092(3) 0.075(3) 0.010(2) -0.025(2) -0.039(3) S3 0.090(3) 0.084(3) 0.070(2) 0.020(2) -0.032(2) -0.055(2) S4 0.093(3) 0.082(3) 0.070(2) 0.015(2) -0.033(2) -0.055(2) S5 0.095(3) 0.080(3) 0.075(3) 0.007(2) -0.010(2) -0.047(3) S6 0.095(3) 0.078(3) 0.075(3) 0.009(2) -0.008(2) -0.045(3) S7 0.157(5) 0.109(4) 0.111(4) 0.023(3) -0.049(4) -0.100(4) S8 0.119(4) 0.169(5) 0.119(4) 0.079(4) -0.058(3) -0.106(4) _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 N6 2.073(8) . ? Ag1 N1 2.089(8) . ? Ag2 N2 2.074(8) . ? Ag2 N3 2.088(8) . ? Ag3 N4 2.081(9) . ? Ag3 N5 2.086(8) . ? Ag4 N7 2.079(8) . ? Ag4 N12 2.081(8) . ? Ag5 N9 2.092(8) . ? Ag5 N8 2.099(8) . ? Ag6 N11 2.074(8) . ? Ag6 N10 2.083(8) . ? N1 C1 1.349(11) . ? N1 N2 1.382(11) . ? N2 C3 1.370(12) . ? N3 C19 1.326(12) . ? N3 N4 1.372(11) . ? N4 C21 1.347(12) . ? N5 N6 1.364(11) . ? N5 C37 1.366(11) . ? N6 C39 1.358(12) . ? N7 C18 1.364(11) . ? N7 N8 1.381(11) . ? N8 C16 1.364(12) . ? N9 C34 1.357(12) . ? N9 N10 1.381(11) . ? N10 C36 1.362(13) . ? N11 C54 1.365(11) . ? N11 N12 1.376(11) . ? N12 C52 1.354(12) . ? C1 C2 1.402(13) . ? C1 C55 1.479(13) . ? C2 C3 1.382(14) . ? C2 C4 1.520(13) . ? C3 C61 1.469(13) . ? C4 C5 1.503(13) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C10 1.372(13) . ? C5 C6 1.397(13) . ? C6 C7 1.359(13) . ? C6 H6A 0.9500 . ? C7 C8 1.419(13) . ? C7 H7A 0.9500 . ? C8 C11 1.424(13) . ? C8 C9 1.429(12) . ? C9 C10 1.411(13) . ? C9 C14 1.420(13) . ? C10 H10A 0.9500 . ? C11 C12 1.343(13) . ? C11 H11A 0.9500 . ? C12 C13 1.438(12) . ? C12 H12A 0.9500 . ? C13 C14 1.372(13) . ? C13 C15 1.529(14) . ? C14 H14A 0.9500 . ? C15 C17 1.530(13) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.381(14) . ? C16 C67 1.478(14) . ? C17 C18 1.379(13) . ? C18 C73 1.488(14) . ? C19 C20 1.395(14) . ? C19 C79 1.498(14) . ? C20 C21 1.418(14) . ? C20 C22 1.510(13) . ? C21 C85 1.462(11) . ? C22 C23 1.521(13) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C28 1.366(13) . ? C23 C24 1.419(13) . ? C24 C25 1.337(14) . ? C24 H24A 0.9500 . ? C25 C26 1.400(13) . ? C25 H25A 0.9500 . ? C26 C29 1.407(13) . ? C26 C27 1.447(13) . ? C27 C28 1.411(13) . ? C27 C32 1.412(13) . ? C28 H28A 0.9500 . ? C29 C30 1.359(14) . ? C29 H29A 0.9500 . ? C30 C31 1.414(13) . ? C30 H30A 0.9500 . ? C31 C32 1.359(14) . ? C31 C33 1.518(14) . ? C32 H32A 0.9500 . ? C33 C35 1.496(14) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.398(13) . ? C34 C91 1.495(14) . ? C35 C36 1.386(14) . ? C36 C97 1.505(12) . ? C37 C38 1.374(13) . ? C37 C103 1.488(13) . ? C38 C39 1.386(13) . ? C38 C40 1.503(12) . ? C39 C109 1.477(13) . ? C40 C41 1.506(13) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C46 1.378(14) . ? C41 C42 1.428(13) . ? C42 C43 1.354(14) . ? C42 H42A 0.9500 . ? C43 C44 1.386(13) . ? C43 H43A 0.9500 . ? C44 C47 1.430(13) . ? C44 C45 1.448(12) . ? C45 C46 1.411(13) . ? C45 C50 1.414(13) . ? C46 H46A 0.9500 . ? C47 C48 1.353(14) . ? C47 H47A 0.9500 . ? C48 C49 1.427(13) . ? C48 H48A 0.9500 . ? C49 C50 1.356(13) . ? C49 C51 1.523(14) . ? C50 H50A 0.9500 . ? C51 C53 1.510(12) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.394(13) . ? C52 C115 1.460(12) . ? C53 C54 1.359(14) . ? C54 C121 1.483(13) . ? C55 C60 1.368(13) . ? C55 C56 1.371(13) . ? C56 C57 1.393(14) . ? C56 H56A 0.9500 . ? C57 C58 1.377(16) . ? C57 H57A 0.9500 . ? C58 C59 1.384(16) . ? C58 H58A 0.9500 . ? C59 C60 1.414(14) . ? C59 H59A 0.9500 . ? C60 H60A 0.9500 . ? C61 C66 1.352(15) . ? C61 C62 1.385(15) . ? C62 C63 1.400(16) . ? C62 H62A 0.9500 . ? C63 C64 1.35(2) . ? C63 H63A 0.9500 . ? C64 C65 1.35(2) . ? C64 H64A 0.9500 . ? C65 C66 1.397(17) . ? C65 H65A 0.9500 . ? C66 H66A 0.9500 . ? C67 C68 1.375(15) . ? C67 C72 1.386(15) . ? C68 C69 1.395(18) . ? C68 H68A 0.9500 . ? C69 C70 1.328(19) . ? C69 H69A 0.9500 . ? C70 C71 1.36(2) . ? C70 H70A 0.9500 . ? C71 C72 1.383(17) . ? C71 H71A 0.9500 . ? C72 H72A 0.9500 . ? C73 C78 1.398(13) . ? C73 C74 1.399(13) . ? C74 C75 1.372(15) . ? C74 H74A 0.9500 . ? C75 C76 1.360(15) . ? C75 H75A 0.9500 . ? C76 C77 1.374(15) . ? C76 H76A 0.9500 . ? C77 C78 1.409(15) . ? C77 H77A 0.9500 . ? C78 H78A 0.9500 . ? C79 C84 1.339(15) . ? C79 C80 1.391(17) . ? C80 C81 1.410(18) . ? C80 H80A 0.9500 . ? C81 C82 1.418(19) . ? C81 H81A 0.9500 . ? C82 C83 1.299(18) . ? C82 H82A 0.9500 . ? C83 C84 1.395(17) . ? C83 H83A 0.9500 . ? C84 H84A 0.9500 . ? C85 C86 1.3900 . ? C85 C90 1.3900 . ? C86 C87 1.3900 . ? C86 H86A 0.9500 . ? C87 C88 1.3900 . ? C87 H87A 0.9500 . ? C88 C89 1.3900 . ? C88 H88A 0.9500 . ? C89 C90 1.3900 . ? C89 H89A 0.9500 . ? C90 H90A 0.9500 . ? C91 C96 1.380(16) . ? C91 C92 1.384(15) . ? C92 C93 1.387(17) . ? C92 H92A 0.9500 . ? C93 C94 1.399(19) . ? C93 H93A 0.9500 . ? C94 C95 1.384(18) . ? C94 H94A 0.9500 . ? C95 C96 1.388(16) . ? C95 H95A 0.9500 . ? C96 H96A 0.9500 . ? C97 C98 1.3900 . ? C97 C102 1.3900 . ? C98 C99 1.3900 . ? C98 H98A 0.9500 . ? C99 C100 1.3900 . ? C99 H99A 0.9500 . ? C100 C101 1.3900 . ? C100 H10B 0.9500 . ? C101 C102 1.3900 . ? C101 H10C 0.9500 . ? C102 H10D 0.9500 . ? C103 C108 1.388(15) . ? C103 C104 1.400(15) . ? C104 C105 1.396(15) . ? C104 H10E 0.9500 . ? C105 C106 1.354(17) . ? C105 H10F 0.9500 . ? C106 C107 1.378(17) . ? C106 H10G 0.9500 . ? C107 C108 1.399(15) . ? C107 H10H 0.9500 . ? C108 H10I 0.9500 . ? C109 C110 1.383(14) . ? C109 C114 1.395(14) . ? C110 C111 1.395(16) . ? C110 H11B 0.9500 . ? C111 C112 1.368(18) . ? C111 H11C 0.9500 . ? C112 C113 1.403(18) . ? C112 H11D 0.9500 . ? C113 C114 1.383(16) . ? C113 H11E 0.9500 . ? C114 H11F 0.9500 . ? C115 C116 1.3900 . ? C115 C120 1.3900 . ? C116 C117 1.3900 . ? C116 H11G 0.9500 . ? C117 C118 1.3900 . ? C117 H11H 0.9500 . ? C118 C119 1.3900 . ? C118 H11I 0.9500 . ? C119 C120 1.3900 . ? C119 H11J 0.9500 . ? C120 H12B 0.9500 . ? C121 C126 1.374(14) . ? C121 C122 1.399(14) . ? C122 C123 1.402(14) . ? C122 H12C 0.9500 . ? C123 C124 1.366(15) . ? C123 H12D 0.9500 . ? C124 C125 1.388(15) . ? C124 H12E 0.9500 . ? C125 C126 1.374(15) . ? C125 H12F 0.9500 . ? C126 H12G 0.9500 . ? C127 Cl2 1.707(10) . ? C127 Cl3 1.711(10) . ? C127 Cl1 1.711(10) . ? C127 H12H 1.0000 . ? C12B Cl3B 1.711(11) . ? C12B Cl2B 1.711(11) . ? C12B Cl1B 1.712(11) . ? C12B H12I 1.0000 . ? Cl2B Cl5B 2.28(5) 1_565 ? C128 Cl6 1.708(10) . ? C128 Cl4 1.709(10) . ? C128 Cl5 1.711(10) . ? C128 H12J 1.0000 . ? C12D Cl4B 1.711(11) . ? C12D Cl5B 1.712(11) . ? C12D Cl6B 1.712(11) . ? C12D H12K 1.0000 . ? Cl5B Cl2B 2.28(5) 1_545 ? C129 Cl9 1.715(11) . ? C129 Cl8 1.715(11) . ? C129 Cl7 1.717(11) . ? C129 H12L 1.0000 . ? C12C Cl7B 1.711(10) . ? C12C Cl8B 1.712(10) . ? C12C Cl9B 1.716(10) . ? C12C H12M 1.0000 . ? S1 S2 2.033(7) . ? S1 S8 2.063(7) . ? S2 S3 2.034(6) . ? S3 S4 2.041(6) . ? S4 S5 2.036(6) . ? S5 S6 2.063(6) . ? S6 S7 2.045(7) . ? S7 S8 2.038(8) . ? 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 N6 Ag1 N1 176.8(3) . . ? N2 Ag2 N3 175.1(3) . . ? N4 Ag3 N5 177.5(3) . . ? N7 Ag4 N12 175.8(3) . . ? N9 Ag5 N8 171.5(3) . . ? N11 Ag6 N10 175.4(3) . . ? C1 N1 N2 109.4(7) . . ? C1 N1 Ag1 129.0(6) . . ? N2 N1 Ag1 118.7(6) . . ? C3 N2 N1 107.2(8) . . ? C3 N2 Ag2 131.4(7) . . ? N1 N2 Ag2 121.4(6) . . ? C19 N3 N4 108.6(8) . . ? C19 N3 Ag2 131.2(7) . . ? N4 N3 Ag2 119.9(6) . . ? C21 N4 N3 108.7(8) . . ? C21 N4 Ag3 129.8(7) . . ? N3 N4 Ag3 121.3(6) . . ? N6 N5 C37 107.6(8) . . ? N6 N5 Ag3 120.7(6) . . ? C37 N5 Ag3 131.7(7) . . ? C39 N6 N5 107.8(8) . . ? C39 N6 Ag1 131.2(7) . . ? N5 N6 Ag1 119.6(6) . . ? C18 N7 N8 107.5(7) . . ? C18 N7 Ag4 133.4(7) . . ? N8 N7 Ag4 118.9(6) . . ? C16 N8 N7 107.9(8) . . ? C16 N8 Ag5 133.8(7) . . ? N7 N8 Ag5 118.1(6) . . ? C34 N9 N10 106.8(8) . . ? C34 N9 Ag5 130.5(7) . . ? N10 N9 Ag5 119.8(6) . . ? C36 N10 N9 108.5(8) . . ? C36 N10 Ag6 131.6(7) . . ? N9 N10 Ag6 119.4(6) . . ? C54 N11 N12 106.5(8) . . ? C54 N11 Ag6 133.9(7) . . ? N12 N11 Ag6 118.8(6) . . ? C52 N12 N11 108.5(8) . . ? C52 N12 Ag4 130.0(7) . . ? N11 N12 Ag4 121.2(6) . . ? N1 C1 C2 107.8(9) . . ? N1 C1 C55 119.4(8) . . ? C2 C1 C55 132.6(9) . . ? C3 C2 C1 106.8(9) . . ? C3 C2 C4 127.3(9) . . ? C1 C2 C4 125.8(9) . . ? N2 C3 C2 108.8(9) . . ? N2 C3 C61 120.7(9) . . ? C2 C3 C61 130.5(9) . . ? C5 C4 C2 117.9(8) . . ? C5 C4 H4A 107.8 . . ? C2 C4 H4A 107.8 . . ? C5 C4 H4B 107.8 . . ? C2 C4 H4B 107.8 . . ? H4A C4 H4B 107.2 . . ? C10 C5 C6 118.0(9) . . ? C10 C5 C4 122.6(9) . . ? C6 C5 C4 119.4(8) . . ? C7 C6 C5 121.7(9) . . ? C7 C6 H6A 119.2 . . ? C5 C6 H6A 119.2 . . ? C6 C7 C8 121.1(9) . . ? C6 C7 H7A 119.5 . . ? C8 C7 H7A 119.5 . . ? C7 C8 C11 123.8(9) . . ? C7 C8 C9 118.5(9) . . ? C11 C8 C9 117.7(9) . . ? C10 C9 C14 123.5(8) . . ? C10 C9 C8 117.4(9) . . ? C14 C9 C8 119.0(9) . . ? C5 C10 C9 123.3(8) . . ? C5 C10 H10A 118.4 . . ? C9 C10 H10A 118.4 . . ? C12 C11 C8 122.1(9) . . ? C12 C11 H11A 118.9 . . ? C8 C11 H11A 118.9 . . ? C11 C12 C13 120.8(9) . . ? C11 C12 H12A 119.6 . . ? C13 C12 H12A 119.6 . . ? C14 C13 C12 118.4(9) . . ? C14 C13 C15 122.9(8) . . ? C12 C13 C15 118.6(9) . . ? C13 C14 C9 121.9(8) . . ? C13 C14 H14A 119.1 . . ? C9 C14 H14A 119.1 . . ? C13 C15 C17 115.1(8) . . ? C13 C15 H15A 108.5 . . ? C17 C15 H15A 108.5 . . ? C13 C15 H15B 108.5 . . ? C17 C15 H15B 108.5 . . ? H15A C15 H15B 107.5 . . ? N8 C16 C17 109.0(9) . . ? N8 C16 C67 119.8(9) . . ? C17 C16 C67 131.1(9) . . ? C18 C17 C16 106.4(9) . . ? C18 C17 C15 125.8(9) . . ? C16 C17 C15 127.6(9) . . ? N7 C18 C17 109.3(9) . . ? N7 C18 C73 119.7(8) . . ? C17 C18 C73 131.1(9) . . ? N3 C19 C20 109.9(9) . . ? N3 C19 C79 122.7(10) . . ? C20 C19 C79 126.5(9) . . ? C19 C20 C21 104.6(9) . . ? C19 C20 C22 127.0(10) . . ? C21 C20 C22 127.8(9) . . ? N4 C21 C20 108.1(9) . . ? N4 C21 C85 124.0(9) . . ? C20 C21 C85 127.9(9) . . ? C20 C22 C23 114.7(8) . . ? C20 C22 H22A 108.6 . . ? C23 C22 H22A 108.6 . . ? C20 C22 H22B 108.6 . . ? C23 C22 H22B 108.6 . . ? H22A C22 H22B 107.6 . . ? C28 C23 C24 118.7(9) . . ? C28 C23 C22 123.3(9) . . ? C24 C23 C22 118.0(9) . . ? C25 C24 C23 121.3(10) . . ? C25 C24 H24A 119.4 . . ? C23 C24 H24A 119.4 . . ? C24 C25 C26 120.9(9) . . ? C24 C25 H25A 119.5 . . ? C26 C25 H25A 119.5 . . ? C25 C26 C29 124.4(9) . . ? C25 C26 C27 120.0(9) . . ? C29 C26 C27 115.6(9) . . ? C28 C27 C32 124.1(9) . . ? C28 C27 C26 116.1(9) . . ? C32 C27 C26 119.7(9) . . ? C23 C28 C27 122.9(9) . . ? C23 C28 H28A 118.6 . . ? C27 C28 H28A 118.6 . . ? C30 C29 C26 123.8(10) . . ? C30 C29 H29A 118.1 . . ? C26 C29 H29A 118.1 . . ? C29 C30 C31 120.0(10) . . ? C29 C30 H30A 120.0 . . ? C31 C30 H30A 120.0 . . ? C32 C31 C30 119.0(9) . . ? C32 C31 C33 123.4(9) . . ? C30 C31 C33 117.5(9) . . ? C31 C32 C27 121.9(9) . . ? C31 C32 H32A 119.1 . . ? C27 C32 H32A 119.1 . . ? C35 C33 C31 118.1(9) . . ? C35 C33 H33A 107.8 . . ? C31 C33 H33A 107.8 . . ? C35 C33 H33B 107.8 . . ? C31 C33 H33B 107.8 . . ? H33A C33 H33B 107.1 . . ? N9 C34 C35 110.4(9) . . ? N9 C34 C91 121.1(9) . . ? C35 C34 C91 127.5(9) . . ? C36 C35 C34 104.8(9) . . ? C36 C35 C33 127.5(10) . . ? C34 C35 C33 127.3(10) . . ? N10 C36 C35 109.4(9) . . ? N10 C36 C97 124.0(9) . . ? C35 C36 C97 126.5(10) . . ? N5 C37 C38 109.7(8) . . ? N5 C37 C103 118.8(9) . . ? C38 C37 C103 131.4(9) . . ? C37 C38 C39 105.3(8) . . ? C37 C38 C40 127.7(9) . . ? C39 C38 C40 127.1(9) . . ? N6 C39 C38 109.6(9) . . ? N6 C39 C109 118.6(9) . . ? C38 C39 C109 131.9(9) . . ? C38 C40 C41 116.8(8) . . ? C38 C40 H40A 108.1 . . ? C41 C40 H40A 108.1 . . ? C38 C40 H40B 108.1 . . ? C41 C40 H40B 108.1 . . ? H40A C40 H40B 107.3 . . ? C46 C41 C42 116.8(10) . . ? C46 C41 C40 124.7(9) . . ? C42 C41 C40 118.5(9) . . ? C43 C42 C41 121.6(10) . . ? C43 C42 H42A 119.2 . . ? C41 C42 H42A 119.2 . . ? C42 C43 C44 121.9(9) . . ? C42 C43 H43A 119.1 . . ? C44 C43 H43A 119.1 . . ? C43 C44 C47 124.8(9) . . ? C43 C44 C45 119.0(9) . . ? C47 C44 C45 116.2(9) . . ? C46 C45 C50 123.8(9) . . ? C46 C45 C44 117.0(9) . . ? C50 C45 C44 119.2(9) . . ? C41 C46 C45 123.6(9) . . ? C41 C46 H46A 118.2 . . ? C45 C46 H46A 118.2 . . ? C48 C47 C44 122.9(9) . . ? C48 C47 H47A 118.5 . . ? C44 C47 H47A 118.5 . . ? C47 C48 C49 120.2(9) . . ? C47 C48 H48A 119.9 . . ? C49 C48 H48A 119.9 . . ? C50 C49 C48 119.2(9) . . ? C50 C49 C51 124.2(9) . . ? C48 C49 C51 116.6(9) . . ? C49 C50 C45 122.4(9) . . ? C49 C50 H50A 118.8 . . ? C45 C50 H50A 118.8 . . ? C53 C51 C49 115.3(8) . . ? C53 C51 H51A 108.4 . . ? C49 C51 H51A 108.4 . . ? C53 C51 H51B 108.4 . . ? C49 C51 H51B 108.4 . . ? H51A C51 H51B 107.5 . . ? N12 C52 C53 108.8(9) . . ? N12 C52 C115 121.3(9) . . ? C53 C52 C115 129.9(9) . . ? C54 C53 C52 105.7(9) . . ? C54 C53 C51 128.4(9) . . ? C52 C53 C51 125.9(9) . . ? C53 C54 N11 110.6(9) . . ? C53 C54 C121 130.4(9) . . ? N11 C54 C121 119.0(9) . . ? C60 C55 C56 119.6(10) . . ? C60 C55 C1 120.4(9) . . ? C56 C55 C1 120.1(9) . . ? C55 C56 C57 120.6(10) . . ? C55 C56 H56A 119.7 . . ? C57 C56 H56A 119.7 . . ? C58 C57 C56 120.6(11) . . ? C58 C57 H57A 119.7 . . ? C56 C57 H57A 119.7 . . ? C57 C58 C59 119.2(11) . . ? C57 C58 H58A 120.4 . . ? C59 C58 H58A 120.4 . . ? C58 C59 C60 119.6(11) . . ? C58 C59 H59A 120.2 . . ? C60 C59 H59A 120.2 . . ? C55 C60 C59 120.4(10) . . ? C55 C60 H60A 119.8 . . ? C59 C60 H60A 119.8 . . ? C66 C61 C62 118.3(10) . . ? C66 C61 C3 119.4(10) . . ? C62 C61 C3 122.2(10) . . ? C61 C62 C63 119.4(13) . . ? C61 C62 H62A 120.3 . . ? C63 C62 H62A 120.3 . . ? C64 C63 C62 121.0(14) . . ? C64 C63 H63A 119.5 . . ? C62 C63 H63A 119.5 . . ? C63 C64 C65 120.1(13) . . ? C63 C64 H64A 120.0 . . ? C65 C64 H64A 120.0 . . ? C64 C65 C66 119.2(14) . . ? C64 C65 H65A 120.4 . . ? C66 C65 H65A 120.4 . . ? C61 C66 C65 122.0(13) . . ? C61 C66 H66A 119.0 . . ? C65 C66 H66A 119.0 . . ? C68 C67 C72 115.6(11) . . ? C68 C67 C16 122.7(10) . . ? C72 C67 C16 121.6(10) . . ? C67 C68 C69 121.9(13) . . ? C67 C68 H68A 119.1 . . ? C69 C68 H68A 119.1 . . ? C70 C69 C68 119.8(14) . . ? C70 C69 H69A 120.1 . . ? C68 C69 H69A 120.1 . . ? C69 C70 C71 121.2(15) . . ? C69 C70 H70A 119.4 . . ? C71 C70 H70A 119.4 . . ? C70 C71 C72 118.7(14) . . ? C70 C71 H71A 120.6 . . ? C72 C71 H71A 120.6 . . ? C71 C72 C67 122.6(13) . . ? C71 C72 H72A 118.7 . . ? C67 C72 H72A 118.7 . . ? C78 C73 C74 117.4(10) . . ? C78 C73 C18 120.3(9) . . ? C74 C73 C18 122.2(9) . . ? C75 C74 C73 121.6(10) . . ? C75 C74 H74A 119.2 . . ? C73 C74 H74A 119.2 . . ? C76 C75 C74 121.5(11) . . ? C76 C75 H75A 119.3 . . ? C74 C75 H75A 119.3 . . ? C75 C76 C77 118.4(11) . . ? C75 C76 H76A 120.8 . . ? C77 C76 H76A 120.8 . . ? C76 C77 C78 121.7(10) . . ? C76 C77 H77A 119.1 . . ? C78 C77 H77A 119.1 . . ? C73 C78 C77 119.3(10) . . ? C73 C78 H78A 120.3 . . ? C77 C78 H78A 120.3 . . ? C84 C79 C80 117.7(12) . . ? C84 C79 C19 123.7(12) . . ? C80 C79 C19 118.3(11) . . ? C79 C80 C81 119.4(13) . . ? C79 C80 H80A 120.3 . . ? C81 C80 H80A 120.3 . . ? C80 C81 C82 119.1(15) . . ? C80 C81 H81A 120.5 . . ? C82 C81 H81A 120.5 . . ? C83 C82 C81 120.4(14) . . ? C83 C82 H82A 119.8 . . ? C81 C82 H82A 119.8 . . ? C82 C83 C84 119.6(14) . . ? C82 C83 H83A 120.2 . . ? C84 C83 H83A 120.2 . . ? C79 C84 C83 123.9(13) . . ? C79 C84 H84A 118.1 . . ? C83 C84 H84A 118.1 . . ? C86 C85 C90 120.0 . . ? C86 C85 C21 121.7(8) . . ? C90 C85 C21 118.3(8) . . ? C85 C86 C87 120.0 . . ? C85 C86 H86A 120.0 . . ? C87 C86 H86A 120.0 . . ? C88 C87 C86 120.0 . . ? C88 C87 H87A 120.0 . . ? C86 C87 H87A 120.0 . . ? C87 C88 C89 120.0 . . ? C87 C88 H88A 120.0 . . ? C89 C88 H88A 120.0 . . ? C90 C89 C88 120.0 . . ? C90 C89 H89A 120.0 . . ? C88 C89 H89A 120.0 . . ? C89 C90 C85 120.0 . . ? C89 C90 H90A 120.0 . . ? C85 C90 H90A 120.0 . . ? C96 C91 C92 119.4(12) . . ? C96 C91 C34 119.3(10) . . ? C92 C91 C34 121.0(11) . . ? C91 C92 C93 119.8(13) . . ? C91 C92 H92A 120.1 . . ? C93 C92 H92A 120.1 . . ? C92 C93 C94 120.8(13) . . ? C92 C93 H93A 119.6 . . ? C94 C93 H93A 119.6 . . ? C95 C94 C93 118.9(13) . . ? C95 C94 H94A 120.5 . . ? C93 C94 H94A 120.5 . . ? C94 C95 C96 119.8(13) . . ? C94 C95 H95A 120.1 . . ? C96 C95 H95A 120.1 . . ? C91 C96 C95 121.3(13) . . ? C91 C96 H96A 119.4 . . ? C95 C96 H96A 119.4 . . ? C98 C97 C102 120.0 . . ? C98 C97 C36 119.4(7) . . ? C102 C97 C36 120.5(7) . . ? C97 C98 C99 120.0 . . ? C97 C98 H98A 120.0 . . ? C99 C98 H98A 120.0 . . ? C98 C99 C100 120.0 . . ? C98 C99 H99A 120.0 . . ? C100 C99 H99A 120.0 . . ? C99 C100 C101 120.0 . . ? C99 C100 H10B 120.0 . . ? C101 C100 H10B 120.0 . . ? C102 C101 C100 120.0 . . ? C102 C101 H10C 120.0 . . ? C100 C101 H10C 120.0 . . ? C101 C102 C97 120.0 . . ? C101 C102 H10D 120.0 . . ? C97 C102 H10D 120.0 . . ? C108 C103 C104 119.1(10) . . ? C108 C103 C37 121.4(10) . . ? C104 C103 C37 119.5(10) . . ? C105 C104 C103 119.0(11) . . ? C105 C104 H10E 120.5 . . ? C103 C104 H10E 120.5 . . ? C106 C105 C104 121.4(11) . . ? C106 C105 H10F 119.3 . . ? C104 C105 H10F 119.3 . . ? C105 C106 C107 120.5(12) . . ? C105 C106 H10G 119.8 . . ? C107 C106 H10G 119.8 . . ? C106 C107 C108 119.4(12) . . ? C106 C107 H10H 120.3 . . ? C108 C107 H10H 120.3 . . ? C103 C108 C107 120.6(11) . . ? C103 C108 H10I 119.7 . . ? C107 C108 H10I 119.7 . . ? C110 C109 C114 117.4(10) . . ? C110 C109 C39 122.8(9) . . ? C114 C109 C39 119.8(9) . . ? C109 C110 C111 121.6(11) . . ? C109 C110 H11B 119.2 . . ? C111 C110 H11B 119.2 . . ? C112 C111 C110 119.7(12) . . ? C112 C111 H11C 120.2 . . ? C110 C111 H11C 120.2 . . ? C111 C112 C113 120.6(12) . . ? C111 C112 H11D 119.7 . . ? C113 C112 H11D 119.7 . . ? C114 C113 C112 118.3(13) . . ? C114 C113 H11E 120.9 . . ? C112 C113 H11E 120.9 . . ? C113 C114 C109 122.4(12) . . ? C113 C114 H11F 118.8 . . ? C109 C114 H11F 118.8 . . ? C116 C115 C120 120.0 . . ? C116 C115 C52 119.6(8) . . ? C120 C115 C52 120.4(8) . . ? C117 C116 C115 120.0 . . ? C117 C116 H11G 120.0 . . ? C115 C116 H11G 120.0 . . ? C116 C117 C118 120.0 . . ? C116 C117 H11H 120.0 . . ? C118 C117 H11H 120.0 . . ? C119 C118 C117 120.0 . . ? C119 C118 H11I 120.0 . . ? C117 C118 H11I 120.0 . . ? C118 C119 C120 120.0 . . ? C118 C119 H11J 120.0 . . ? C120 C119 H11J 120.0 . . ? C119 C120 C115 120.0 . . ? C119 C120 H12B 120.0 . . ? C115 C120 H12B 120.0 . . ? C126 C121 C122 117.5(10) . . ? C126 C121 C54 122.6(9) . . ? C122 C121 C54 119.8(9) . . ? C121 C122 C123 121.0(10) . . ? C121 C122 H12C 119.5 . . ? C123 C122 H12C 119.5 . . ? C124 C123 C122 120.4(11) . . ? C124 C123 H12D 119.8 . . ? C122 C123 H12D 119.8 . . ? C123 C124 C125 118.1(10) . . ? C123 C124 H12E 120.9 . . ? C125 C124 H12E 120.9 . . ? C126 C125 C124 121.8(11) . . ? C126 C125 H12F 119.1 . . ? C124 C125 H12F 119.1 . . ? C125 C126 C121 121.1(11) . . ? C125 C126 H12G 119.4 . . ? C121 C126 H12G 119.4 . . ? Cl2 C127 Cl3 112.1(10) . . ? Cl2 C127 Cl1 111.2(10) . . ? Cl3 C127 Cl1 112.1(10) . . ? Cl2 C127 H12H 107.0 . . ? Cl3 C127 H12H 107.0 . . ? Cl1 C127 H12H 107.0 . . ? Cl3B C12B Cl2B 112.1(10) . . ? Cl3B C12B Cl1B 111.9(10) . . ? Cl2B C12B Cl1B 112.1(10) . . ? Cl3B C12B H12I 106.7 . . ? Cl2B C12B H12I 106.8 . . ? Cl1B C12B H12I 106.8 . . ? C12B Cl2B Cl5B 147(2) . 1_565 ? Cl6 C128 Cl4 111.9(9) . . ? Cl6 C128 Cl5 110.9(9) . . ? Cl4 C128 Cl5 112.5(9) . . ? Cl6 C128 H12J 107.0 . . ? Cl4 C128 H12J 107.0 . . ? Cl5 C128 H12J 107.0 . . ? Cl4B C12D Cl5B 111.8(10) . . ? Cl4B C12D Cl6B 111.7(10) . . ? Cl5B C12D Cl6B 111.8(10) . . ? Cl4B C12D H12K 107.0 . . ? Cl5B C12D H12K 107.0 . . ? Cl6B C12D H12K 107.0 . . ? C12D Cl5B Cl2B 167(3) . 1_545 ? Cl9 C129 Cl8 110.9(10) . . ? Cl9 C129 Cl7 111.7(10) . . ? Cl8 C129 Cl7 111.4(10) . . ? Cl9 C129 H12L 107.5 . . ? Cl8 C129 H12L 107.5 . . ? Cl7 C129 H12L 107.5 . . ? Cl7B C12C Cl8B 111.6(10) . . ? Cl7B C12C Cl9B 111.5(10) . . ? Cl8B C12C Cl9B 112.4(10) . . ? Cl7B C12C H12M 107.0 . . ? Cl8B C12C H12M 107.0 . . ? Cl9B C12C H12M 107.0 . . ? S2 S1 S8 107.1(3) . . ? S1 S2 S3 107.1(3) . . ? S2 S3 S4 109.3(2) . . ? S5 S4 S3 109.1(3) . . ? S4 S5 S6 107.0(2) . . ? S7 S6 S5 107.3(3) . . ? S8 S7 S6 109.0(3) . . ? S7 S8 S1 109.6(3) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.511 _refine_diff_density_min -1.063 _refine_diff_density_rms 0.147 _database_code_depnum_ccdc_archive 'CCDC 933026'